data_pg190smart_sq
_audit_creation_date               2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         None
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C30 H32 Fe N2 O2'
_chemical_formula_sum              'C30 H32 Fe N2 O2'
_chemical_formula_weight           508.42
_chemical_melting_point            ?
_chemical_oxdiff_formula           C30H32FeN2
_chemical_oxdiff_usercomment       'MIK03F1 kryst. z CH2Cl2/heksan igly'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.0866(2)
_cell_length_b                     16.2580(3)
_cell_length_c                     36.9507(9)
_cell_angle_alpha                  88.673(2)
_cell_angle_beta                   87.895(2)
_cell_angle_gamma                  81.185(2)
_cell_volume                       5389.8(2)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      19534
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        25.4210
_cell_measurement_theta_min        3.3890
_shelx_estimated_absorpt_T_max     0.986
_shelx_estimated_absorpt_T_min     0.819
_exptl_absorpt_coefficient_mu      0.588
_exptl_absorpt_correction_T_max    0.998
_exptl_absorpt_correction_T_min    0.978
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.253
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2144
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 1 0.0206
 0 0 -1 0.0036
 0 1 0 0.0839
 0 -1 0 0.0659
 -2 -1 0 0.1447
 2 1 0 0.1967
 2 -2 -1 0.1428

_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.353
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.024
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0000 -0.0003 0.9999 -0.0192 0.0004 0.0012
 0.0000 0.0003 -0.9999 0.0192 -0.0004 -0.0012
 0.0000 0.9999 0.0002 0.0037 0.0161 0.0409
 -0.0000 -0.9999 -0.0002 -0.0037 -0.0161 -0.0409
 -1.9994 -0.9995 -0.0006 -0.0081 0.1381 -0.0752
 1.9994 0.9995 0.0006 0.0081 -0.1381 0.0752
 1.9994 -1.9999 -1.0000 0.0163 -0.1868 -0.0489

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1072
_diffrn_reflns_av_unetI/netI       0.0921
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         47
_diffrn_reflns_limit_l_min         -47
_diffrn_reflns_number              137542
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.500
_diffrn_reflns_theta_min           2.425
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3347
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -95.00   7.00   0.50  180.00    --  -19.49 -38.00 -30.00  204
  2  ω   -109.00 -38.00   0.50  180.00    --  -19.49-179.00  90.00  142
  3  ω   -101.00  27.00   0.50  180.00    --  -19.49 -19.00-150.00  256
  4  ω    -14.00  39.00   0.50  180.00    --   19.96  77.00-180.00  106
  5  ω     20.00  73.00   0.50  180.00    --   19.96-122.00 -41.00  106
  6  ω     60.00 110.00   0.50  180.00    --   19.96 179.00 -60.00  100
  7  ω    -26.00 101.00   0.50  180.00    --   19.96  19.00 120.00  254
  8  ω     39.00  94.00   0.50  180.00    --   19.96-151.00 156.00  110
  9  ω      1.00  61.00   0.50  180.00    --   19.96 -99.00-120.00  120
 10  ω    -14.00  39.00   0.50  180.00    --   19.96  77.00  60.00  106
 11  ω    -46.00  56.00   0.50  180.00    --  -19.49  38.00  30.00  204
 12  ω    -53.00  39.00   0.50  180.00    --  -19.49  77.00 -60.00  184
 13  ω    -14.00  39.00   0.50  180.00    --   19.96  77.00 -30.00  106
 14  ω    -14.00  39.00   0.50  180.00    --   19.96  77.00-120.00  106
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0022195000
_diffrn_orient_matrix_UB_12        0.0036780000
_diffrn_orient_matrix_UB_13        -0.0191703000
_diffrn_orient_matrix_UB_21        -0.0771301000
_diffrn_orient_matrix_UB_22        0.0160956000
_diffrn_orient_matrix_UB_23        0.0003771000
_diffrn_orient_matrix_UB_31        0.0171155000
_diffrn_orient_matrix_UB_32        0.0409532000
_diffrn_orient_matrix_UB_33        0.0012057000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  11681
_reflns_number_total               24739
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.408
_refine_diff_density_min           -0.275
_refine_diff_density_rms           0.051
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.983
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1269
_refine_ls_number_reflns           24739
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1400
_refine_ls_R_factor_gt             0.0624
_refine_ls_restrained_S_all        0.983
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0663P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1444
_refine_ls_wR_factor_ref           0.1830
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C97(H97A,H97B), C100(H10C,H10D), C101(H10A,H10B), C6(H6A,H6B),
  C7(H7A,H7B), C10(H1,H2), C11(H3,H4), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B),
 C71(H71A,H71B)
2.b Aromatic/amide H refined with riding coordinates:
 C92(H92), C93(H93), C94(H94), C95(H95), C98(H98), C99(H99), C103(H103),
 C104(H104), C105(H105), C106(H106), C108(H108), C109(H109), C111(H111),
 C112(H112), C114(H114), C115(H115), C117(H117), C118(H118), C2(H2A), C3(H3A),
 C4(H4A), C5(H5A), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54),
  C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C65(H65),
 C68(H68), C69(H69), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79),
  C81(H81), C82(H82), C84(H84), C85(H85), C87(H87), C88(H88)
2.c Idealised Me refined as rotating group:
 C119(H11A,H11B,H11C), C120(H12A,H12B,H12C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C89(H89A,H89B,H89C),
 C90(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe1 Fe 0.21963(5) 0.45446(3) 0.35140(2) 0.05273(15) Uani 1 1 d . . . . .
 Fe31 Fe 0.66795(5) 0.66560(3) 0.33800(2) 0.05018(15) Uani 1 1 d . . . . .
 Fe61 Fe 0.20108(6) 0.62370(3) 0.16908(2) 0.05460(15) Uani 1 1 d . . . . .
 Fe91 Fe 0.75774(6) 0.40733(3) 0.18014(2) 0.05510(15) Uani 1 1 d . . . . .
 O91 O 0.5977(4) 0.0668(2) 0.01523(10) 0.1104(12) Uani 1 1 d . . . . .
 O92 O 0.8165(11) 0.2579(6) 0.41303(18) 0.261(5) Uani 1 1 d . . . . .
 N91 N 0.9055(4) 0.19284(19) 0.12412(10) 0.0719(9) Uani 1 1 d . . . . .
 N92 N 0.7602(4) 0.22026(19) 0.26552(10) 0.0770(10) Uani 1 1 d . . . . .
 C91 C 0.8064(4) 0.3443(2) 0.13227(10) 0.0591(10) Uani 1 1 d . . . . .
 C92 C 0.6628(4) 0.3342(2) 0.14620(11) 0.0628(10) Uani 1 1 d . . . . .
 H92 H 0.631206 0.283835 0.152365 0.075 Uiso 1 1 calc R U . . .
 C93 C 0.5752(4) 0.4143(2) 0.14916(11) 0.0680(11) Uani 1 1 d . . . . .
 H93 H 0.476616 0.425632 0.157552 0.082 Uiso 1 1 calc R U . . .
 C94 C 0.6653(5) 0.4731(2) 0.13707(12) 0.0741(12) Uani 1 1 d . . . . .
 H94 H 0.635901 0.530478 0.136101 0.089 Uiso 1 1 calc R U . . .
 C95 C 0.8077(5) 0.4309(2) 0.12662(11) 0.0661(11) Uani 1 1 d . . . . .
 H95 H 0.887884 0.455408 0.117659 0.079 Uiso 1 1 calc R U . . .
 C96 C 0.9368(4) 0.2780(2) 0.12244(12) 0.0758(12) Uani 1 1 d . . . . .
 H96A H 0.972238 0.289560 0.098058 0.091 Uiso 1 1 calc R U . . .
 H96B H 1.016849 0.282185 0.138621 0.091 Uiso 1 1 calc R U . . .
 C97 C 0.9734(5) 0.1379(3) 0.15255(14) 0.0845(14) Uani 1 1 d . . . . .
 H97A H 1.060193 0.159217 0.160827 0.101 Uiso 1 1 calc R U . . .
 H97B H 1.006739 0.083163 0.142707 0.101 Uiso 1 1 calc R U . . .
 C98 C 0.8667(5) 0.1303(2) 0.18444(14) 0.0760(12) Uani 1 1 d . . . . .
 H98 H 0.772864 0.118059 0.179511 0.091 Uiso 1 1 calc R U . . .
 C99 C 0.8954(5) 0.1393(2) 0.21767(15) 0.0815(13) Uani 1 1 d . . . . .
 H99 H 0.992006 0.146891 0.222567 0.098 Uiso 1 1 calc R U . . .
 C100 C 0.7895(6) 0.1387(2) 0.24894(14) 0.1007(16) Uani 1 1 d . . . . .
 H10C H 0.696801 0.123622 0.240989 0.121 Uiso 1 1 calc R U . . .
 H10D H 0.830459 0.097431 0.266690 0.121 Uiso 1 1 calc R U . . .
 C101 C 0.6716(4) 0.2848(2) 0.24425(11) 0.0663(10) Uani 1 1 d . . . . .
 H10A H 0.584152 0.307401 0.258734 0.080 Uiso 1 1 calc R U . . .
 H10B H 0.637397 0.259279 0.223293 0.080 Uiso 1 1 calc R U . . .
 C102 C 0.7503(4) 0.3560(2) 0.23126(10) 0.0567(9) Uani 1 1 d . . . . .
 C103 C 0.8993(4) 0.3520(2) 0.21817(10) 0.0607(10) Uani 1 1 d . . . . .
 H103 H 0.967965 0.303769 0.215160 0.073 Uiso 1 1 calc R U . . .
 C104 C 0.9257(5) 0.4352(2) 0.21035(11) 0.0691(11) Uani 1 1 d . . . . .
 H104 H 1.014762 0.450654 0.201432 0.083 Uiso 1 1 calc R U . . .
 C105 C 0.7937(5) 0.4894(2) 0.21853(11) 0.0734(12) Uani 1 1 d . . . . .
 H105 H 0.779794 0.547103 0.215860 0.088 Uiso 1 1 calc R U . . .
 C106 C 0.6853(5) 0.4411(2) 0.23155(10) 0.0644(10) Uani 1 1 d . . . . .
 H106 H 0.587967 0.461690 0.239009 0.077 Uiso 1 1 calc R U . . .
 C107 C 0.8254(4) 0.1635(2) 0.09705(11) 0.0642(10) Uani 1 1 d . . . . .
 C108 C 0.7616(5) 0.2146(2) 0.07003(12) 0.0726(12) Uani 1 1 d . . . . .
 H108 H 0.769517 0.270951 0.070349 0.087 Uiso 1 1 calc R U . . .
 C109 C 0.6850(5) 0.1855(3) 0.04202(11) 0.0781(12) Uani 1 1 d . . . . .
 H109 H 0.644593 0.221719 0.023875 0.094 Uiso 1 1 calc R U . . .
 C110 C 0.6702(5) 0.1030(3) 0.04163(13) 0.0776(12) Uani 1 1 d . . . . .
 C111 C 0.7313(5) 0.0508(3) 0.06866(14) 0.0858(14) Uani 1 1 d . . . . .
 H111 H 0.721444 -0.005247 0.068427 0.103 Uiso 1 1 calc R U . . .
 C112 C 0.8067(5) 0.0798(2) 0.09608(12) 0.0764(12) Uani 1 1 d . . . . .
 H112 H 0.845798 0.043242 0.114247 0.092 Uiso 1 1 calc R U . . .
 C113 C 0.7718(4) 0.2307(3) 0.30221(13) 0.0672(11) Uani 1 1 d . . . . .
 C114 C 0.7988(6) 0.1642(3) 0.32661(16) 0.1096(18) Uani 1 1 d . . . . .
 H114 H 0.809792 0.109959 0.318262 0.131 Uiso 1 1 calc R U . . .
 C115 C 0.8094(9) 0.1778(5) 0.3632(2) 0.164(3) Uani 1 1 d . . . . .
 H115 H 0.825913 0.132132 0.378943 0.197 Uiso 1 1 calc R U . . .
 C116 C 0.7969(8) 0.2526(6) 0.37632(18) 0.135(3) Uani 1 1 d . . . . .
 C117 C 0.7659(5) 0.3199(4) 0.35430(15) 0.0939(15) Uani 1 1 d . . . . .
 H117 H 0.751659 0.373164 0.363784 0.113 Uiso 1 1 calc R U . . .
 C118 C 0.7553(4) 0.3091(3) 0.31721(13) 0.0750(12) Uani 1 1 d . . . . .
 H118 H 0.736533 0.355766 0.302101 0.090 Uiso 1 1 calc R U . . .
 C119 C 0.5323(7) 0.1196(4) -0.01228(14) 0.1165(19) Uani 1 1 d . . . . .
 H11A H 0.461423 0.163102 -0.001698 0.175 Uiso 1 1 calc R U . . .
 H11B H 0.482480 0.088184 -0.028313 0.175 Uiso 1 1 calc R U . . .
 H11C H 0.608149 0.143730 -0.025650 0.175 Uiso 1 1 calc R U . . .
 C120 C 0.7768(9) 0.3123(8) 0.4320(3) 0.224(6) Uani 1 1 d . . . . .
 H12A H 0.703369 0.296807 0.449078 0.336 Uiso 1 1 calc R U . . .
 H12B H 0.733799 0.359906 0.417988 0.336 Uiso 1 1 calc R U . . .
 H12C H 0.859933 0.325808 0.444692 0.336 Uiso 1 1 calc R U . . .
 O1 O 0.3669(4) 0.1967(3) 0.14284(12) 0.1286(14) Uani 1 1 d . . . . .
 O2 O -0.1029(6) 0.3049(3) 0.55277(11) 0.1539(18) Uani 1 1 d . . . . .
 O31 O 0.7241(7) 0.8404(3) 0.10753(16) 0.201(3) Uani 1 1 d . . . . .
 O32 O 0.3026(5) 0.9052(3) 0.52816(13) 0.1382(14) Uani 1 1 d . . . . .
 O61 O -0.1338(5) 0.8088(3) -0.03247(11) 0.1251(13) Uani 1 1 d . . . . .
 O62 O 0.1163(6) 0.8893(3) 0.37790(15) 0.173(2) Uani 1 1 d . . . . .
 N1 N 0.2659(4) 0.22769(17) 0.29177(10) 0.0732(10) Uani 1 1 d . . . . .
 N2 N 0.2994(4) 0.2733(2) 0.43387(11) 0.0845(11) Uani 1 1 d . . . . .
 N31 N 0.6060(4) 0.85549(18) 0.25603(10) 0.0741(10) Uani 1 1 d . . . . .
 N32 N 0.6469(4) 0.88334(19) 0.39909(11) 0.0846(11) Uani 1 1 d . . . . .
 N61 N 0.2218(4) 0.8027(2) 0.08707(10) 0.0797(10) Uani 1 1 d . . . . .
 N62 N 0.1255(4) 0.85242(18) 0.22842(10) 0.0733(10) Uani 1 1 d . . . . .
 C1 C 0.2363(4) 0.37812(19) 0.30773(10) 0.0563(9) Uani 1 1 d . . . . .
 C2 C 0.1728(4) 0.4599(2) 0.29771(11) 0.0645(10) Uani 1 1 d . . . . .
 H2A H 0.079419 0.475686 0.288053 0.077 Uiso 1 1 calc R U . . .
 C3 C 0.2770(5) 0.5136(2) 0.30499(11) 0.0699(11) Uani 1 1 d . . . . .
 H3A H 0.263479 0.570881 0.300939 0.084 Uiso 1 1 calc R U . . .
 C4 C 0.4038(4) 0.4656(2) 0.31932(11) 0.0660(11) Uani 1 1 d . . . . .
 H4A H 0.488948 0.485324 0.326390 0.079 Uiso 1 1 calc R U . . .
 C5 C 0.3787(4) 0.3818(2) 0.32107(11) 0.0601(10) Uani 1 1 d . . . . .
 H5A H 0.444830 0.336796 0.329587 0.072 Uiso 1 1 calc R U . . .
 C6 C 0.1632(4) 0.3008(2) 0.30429(12) 0.0682(11) Uani 1 1 d . . . . .
 H6A H 0.119739 0.287728 0.327681 0.082 Uiso 1 1 calc R U . . .
 H6B H 0.082922 0.312871 0.287471 0.082 Uiso 1 1 calc R U . . .
 C7 C 0.2746(6) 0.1572(2) 0.31745(14) 0.0987(16) Uani 1 1 d . . . . .
 H7A H 0.329430 0.108216 0.305964 0.118 Uiso 1 1 calc R U . . .
 H7B H 0.174601 0.145918 0.323366 0.118 Uiso 1 1 calc R U . . .
 C8 C 0.3481(6) 0.1720(2) 0.35151(15) 0.0878(14) Uani 1 1 d . . . . .
 H8 H 0.448687 0.177042 0.349705 0.105 Uiso 1 1 calc R U . . .
 C9 C 0.2832(6) 0.1786(2) 0.38393(16) 0.0902(14) Uani 1 1 d . . . . .
 H9 H 0.183092 0.172786 0.386344 0.108 Uiso 1 1 calc R U . . .
 C10 C 0.3631(6) 0.1952(3) 0.41727(13) 0.0987(16) Uani 1 1 d . . . . .
 H1 H 0.358287 0.149999 0.434679 0.118 Uiso 1 1 calc R U . . .
 H2 H 0.467183 0.196514 0.410872 0.118 Uiso 1 1 calc R U . . .
 C11 C 0.3573(4) 0.3464(3) 0.41981(13) 0.0815(13) Uani 1 1 d . . . . .
 H3 H 0.432911 0.329507 0.401113 0.098 Uiso 1 1 calc R U . . .
 H4 H 0.404932 0.370581 0.439171 0.098 Uiso 1 1 calc R U . . .
 C12 C 0.2400(4) 0.4122(2) 0.40422(10) 0.0579(9) Uani 1 1 d . . . . .
 C13 C 0.2484(5) 0.4988(2) 0.40160(11) 0.0683(11) Uani 1 1 d . . . . .
 H13 H 0.328256 0.523890 0.408404 0.082 Uiso 1 1 calc R U . . .
 C14 C 0.1149(5) 0.5406(2) 0.38693(11) 0.0703(11) Uani 1 1 d . . . . .
 H14 H 0.091931 0.597518 0.382422 0.084 Uiso 1 1 calc R U . . .
 C15 C 0.0236(4) 0.4807(2) 0.38042(11) 0.0652(10) Uani 1 1 d . . . . .
 H15 H -0.071005 0.491180 0.370933 0.078 Uiso 1 1 calc R U . . .
 C16 C 0.0996(4) 0.4023(2) 0.39070(11) 0.0608(10) Uani 1 1 d . . . . .
 H16 H 0.063714 0.351987 0.388934 0.073 Uiso 1 1 calc R U . . .
 C17 C 0.2915(4) 0.2165(2) 0.25509(12) 0.0607(10) Uani 1 1 d . . . . .
 C18 C 0.2762(4) 0.2842(2) 0.23115(13) 0.0675(11) Uani 1 1 d . . . . .
 H18 H 0.247679 0.337327 0.240252 0.081 Uiso 1 1 calc R U . . .
 C19 C 0.3016(4) 0.2754(3) 0.19481(14) 0.0778(12) Uani 1 1 d . . . . .
 H19 H 0.289342 0.321983 0.179506 0.093 Uiso 1 1 calc R U . . .
 C20 C 0.3455(5) 0.1976(4) 0.18075(15) 0.0853(14) Uani 1 1 d . . . . .
 C21 C 0.3621(5) 0.1301(3) 0.20332(16) 0.0926(15) Uani 1 1 d . . . . .
 H21 H 0.392543 0.077360 0.193970 0.111 Uiso 1 1 calc R U . . .
 C22 C 0.3344(5) 0.1391(3) 0.23967(14) 0.0817(13) Uani 1 1 d . . . . .
 H22 H 0.344549 0.091859 0.254599 0.098 Uiso 1 1 calc R U . . .
 C23 C 0.1973(5) 0.2789(3) 0.46335(13) 0.0739(11) Uani 1 1 d . . . . .
 C24 C 0.1235(6) 0.2134(3) 0.47418(14) 0.0993(16) Uani 1 1 d . . . . .
 H24 H 0.138916 0.164238 0.461290 0.119 Uiso 1 1 calc R U . . .
 C25 C 0.0244(6) 0.2215(3) 0.50487(15) 0.1053(17) Uani 1 1 d . . . . .
 H25 H -0.021270 0.176684 0.512961 0.126 Uiso 1 1 calc R U . . .
 C26 C -0.0031(6) 0.2946(3) 0.52225(15) 0.1016(16) Uani 1 1 d . . . . .
 C27 C 0.0658(6) 0.3577(3) 0.51196(15) 0.1014(16) Uani 1 1 d . . . . .
 H27 H 0.047527 0.407061 0.524730 0.122 Uiso 1 1 calc R U . . .
 C28 C 0.1641(5) 0.3512(3) 0.48254(13) 0.0835(13) Uani 1 1 d . . . . .
 H28 H 0.209211 0.396871 0.475467 0.100 Uiso 1 1 calc R U . . .
 C29 C 0.4313(8) 0.1236(5) 0.12964(19) 0.187(4) Uani 1 1 d . . . . .
 H29A H 0.517271 0.102750 0.143336 0.281 Uiso 1 1 calc R U . . .
 H29B H 0.461040 0.130867 0.104722 0.281 Uiso 1 1 calc R U . . .
 H29C H 0.361741 0.084668 0.131392 0.281 Uiso 1 1 calc R U . . .
 C30 C -0.2120(11) 0.2670(7) 0.5552(3) 0.305(8) Uani 1 1 d . . . . .
 H30A H -0.236133 0.256864 0.580211 0.457 Uiso 1 1 calc R U . . .
 H30B H -0.188256 0.214894 0.542964 0.457 Uiso 1 1 calc R U . . .
 H30C H -0.295831 0.300016 0.544125 0.457 Uiso 1 1 calc R U . . .
 C31 C 0.6506(4) 0.7158(2) 0.28675(10) 0.0542(9) Uani 1 1 d . . . . .
 C32 C 0.7933(4) 0.7189(2) 0.29975(10) 0.0572(9) Uani 1 1 d . . . . .
 H32 H 0.835442 0.766870 0.302516 0.069 Uiso 1 1 calc R U . . .
 C33 C 0.8622(4) 0.6363(2) 0.30794(10) 0.0615(10) Uani 1 1 d . . . . .
 H33 H 0.956986 0.620777 0.316861 0.074 Uiso 1 1 calc R U . . .
 C34 C 0.7607(5) 0.5824(2) 0.30009(10) 0.0658(11) Uani 1 1 d . . . . .
 H34 H 0.776209 0.524789 0.303201 0.079 Uiso 1 1 calc R U . . .
 C35 C 0.6313(4) 0.6308(2) 0.28668(10) 0.0591(10) Uani 1 1 d . . . . .
 H35 H 0.547529 0.610533 0.279067 0.071 Uiso 1 1 calc R U . . .
 C36 C 0.5392(4) 0.7895(2) 0.27468(11) 0.0640(10) Uani 1 1 d . . . . .
 H36A H 0.470200 0.769942 0.258669 0.077 Uiso 1 1 calc R U . . .
 H36B H 0.482253 0.812634 0.295767 0.077 Uiso 1 1 calc R U . . .
 C37 C 0.5674(6) 0.9364(2) 0.27364(14) 0.1028(16) Uani 1 1 d . . . . .
 H37A H 0.460583 0.947304 0.278384 0.123 Uiso 1 1 calc R U . . .
 H37B H 0.593838 0.979727 0.257301 0.123 Uiso 1 1 calc R U . . .
 C38 C 0.6444(6) 0.9397(2) 0.30814(15) 0.0815(13) Uani 1 1 d . . . . .
 H38 H 0.747850 0.933537 0.306750 0.098 Uiso 1 1 calc R U . . .
 C39 C 0.5804(6) 0.9506(2) 0.34047(15) 0.0828(13) Uani 1 1 d . . . . .
 H39 H 0.476984 0.956786 0.342333 0.099 Uiso 1 1 calc R U . . .
 C40 C 0.6627(6) 0.9536(2) 0.37421(13) 0.0883(14) Uani 1 1 d . . . . .
 H40A H 0.767457 0.953253 0.368025 0.106 Uiso 1 1 calc R U . . .
 H40B H 0.626046 1.005326 0.386400 0.106 Uiso 1 1 calc R U . . .
 C41 C 0.7426(5) 0.8068(2) 0.39068(12) 0.0778(13) Uani 1 1 d . . . . .
 H41A H 0.808799 0.791783 0.410565 0.093 Uiso 1 1 calc R U . . .
 H41B H 0.803607 0.815850 0.369294 0.093 Uiso 1 1 calc R U . . .
 C42 C 0.6594(4) 0.7348(2) 0.38398(10) 0.0595(10) Uani 1 1 d . . . . .
 C43 C 0.5161(4) 0.7389(2) 0.37041(10) 0.0585(10) Uani 1 1 d . . . . .
 H43 H 0.454000 0.787217 0.363523 0.070 Uiso 1 1 calc R U . . .
 C44 C 0.4820(4) 0.6565(2) 0.36902(11) 0.0660(11) Uani 1 1 d . . . . .
 H44 H 0.394780 0.641641 0.360590 0.079 Uiso 1 1 calc R U . . .
 C45 C 0.6030(5) 0.6015(2) 0.38257(11) 0.0668(11) Uani 1 1 d . . . . .
 H45 H 0.609482 0.543967 0.384940 0.080 Uiso 1 1 calc R U . . .
 C46 C 0.7128(5) 0.6493(2) 0.39192(10) 0.0668(10) Uani 1 1 d . . . . .
 H46 H 0.804396 0.628644 0.401611 0.080 Uiso 1 1 calc R U . . .
 C47 C 0.6341(4) 0.8504(2) 0.21967(13) 0.0658(11) Uani 1 1 d . . . . .
 C48 C 0.6517(4) 0.7754(2) 0.20166(12) 0.0692(11) Uani 1 1 d . . . . .
 H48 H 0.643911 0.727078 0.215120 0.083 Uiso 1 1 calc R U . . .
 C49 C 0.6802(4) 0.7687(3) 0.16467(14) 0.0807(13) Uani 1 1 d . . . . .
 H49 H 0.691303 0.717107 0.153692 0.097 Uiso 1 1 calc R U . . .
 C50 C 0.6918(6) 0.8387(4) 0.14471(16) 0.1057(17) Uani 1 1 d . . . . .
 C51 C 0.6783(8) 0.9128(4) 0.1615(2) 0.162(3) Uani 1 1 d . . . . .
 H51 H 0.688422 0.960579 0.147856 0.194 Uiso 1 1 calc R U . . .
 C52 C 0.6501(6) 0.9189(3) 0.19769(17) 0.1094(18) Uani 1 1 d . . . . .
 H52 H 0.641331 0.970952 0.208163 0.131 Uiso 1 1 calc R U . . .
 C53 C 0.5584(5) 0.8905(2) 0.43044(13) 0.0728(12) Uani 1 1 d . . . . .
 C54 C 0.4515(6) 0.9592(3) 0.43673(16) 0.1015(17) Uani 1 1 d . . . . .
 H54 H 0.436024 1.001544 0.419327 0.122 Uiso 1 1 calc R U . . .
 C55 C 0.3652(6) 0.9654(3) 0.46952(18) 0.1051(18) Uani 1 1 d . . . . .
 H55 H 0.295177 1.012468 0.473813 0.126 Uiso 1 1 calc R U . . .
 C56 C 0.3841(6) 0.9035(4) 0.49450(17) 0.0976(16) Uani 1 1 d . . . . .
 C57 C 0.4873(6) 0.8346(3) 0.48842(15) 0.0979(15) Uani 1 1 d . . . . .
 H57 H 0.500177 0.792001 0.505789 0.118 Uiso 1 1 calc R U . . .
 C58 C 0.5720(5) 0.8277(3) 0.45701(14) 0.0835(13) Uani 1 1 d . . . . .
 H58 H 0.640574 0.779784 0.453223 0.100 Uiso 1 1 calc R U . . .
 C59 C 0.7214(6) 0.7725(5) 0.08766(16) 0.131(2) Uani 1 1 d . . . . .
 H59A H 0.797615 0.728764 0.095410 0.197 Uiso 1 1 calc R U . . .
 H59B H 0.738954 0.785676 0.062564 0.197 Uiso 1 1 calc R U . . .
 H59C H 0.625812 0.754632 0.090821 0.197 Uiso 1 1 calc R U . . .
 C60 C 0.1939(7) 0.9701(4) 0.53489(18) 0.149(3) Uani 1 1 d . . . . .
 H60A H 0.143028 0.960469 0.557454 0.223 Uiso 1 1 calc R U . . .
 H60B H 0.124395 0.975816 0.515719 0.223 Uiso 1 1 calc R U . . .
 H60C H 0.237163 1.020216 0.536281 0.223 Uiso 1 1 calc R U . . .
 C61 C 0.2153(4) 0.6622(2) 0.11589(11) 0.0637(10) Uani 1 1 d . . . . .
 C62 C 0.2624(5) 0.5754(2) 0.11920(11) 0.0703(11) Uani 1 1 d . . . . .
 H62 H 0.356004 0.547619 0.112281 0.084 Uiso 1 1 calc R U . . .
 C63 C 0.1454(5) 0.5381(2) 0.13458(11) 0.0702(11) Uani 1 1 d . . . . .
 H63 H 0.147671 0.481611 0.139580 0.084 Uiso 1 1 calc R U . . .
 C64 C 0.0240(4) 0.6010(2) 0.14111(11) 0.0668(11) Uani 1 1 d . . . . .
 H64 H -0.068506 0.593575 0.151154 0.080 Uiso 1 1 calc R U . . .
 C65 C 0.0671(4) 0.6783(2) 0.12967(11) 0.0643(10) Uani 1 1 d . . . . .
 H65 H 0.008049 0.730199 0.131044 0.077 Uiso 1 1 calc R U . . .
 C66 C 0.3057(5) 0.7251(3) 0.09899(13) 0.0853(13) Uani 1 1 d . . . . .
 H66A H 0.376138 0.737017 0.116523 0.102 Uiso 1 1 calc R U . . .
 H66B H 0.362925 0.699615 0.078381 0.102 Uiso 1 1 calc R U . . .
 C67 C 0.2533(6) 0.8774(3) 0.10373(13) 0.0912(14) Uani 1 1 d . . . . .
 H67A H 0.236270 0.923551 0.086492 0.109 Uiso 1 1 calc R U . . .
 H67B H 0.357354 0.869923 0.109908 0.109 Uiso 1 1 calc R U . . .
 C68 C 0.1586(6) 0.8982(2) 0.13701(15) 0.0843(13) Uani 1 1 d . . . . .
 H68 H 0.055889 0.908112 0.134465 0.101 Uiso 1 1 calc R U . . .
 C69 C 0.2083(6) 0.9035(2) 0.16967(14) 0.0813(13) Uani 1 1 d . . . . .
 H69 H 0.311089 0.893474 0.172048 0.098 Uiso 1 1 calc R U . . .
 C70 C 0.1165(6) 0.9238(2) 0.20291(14) 0.0989(16) Uani 1 1 d . . . . .
 H70A H 0.149718 0.970216 0.214598 0.119 Uiso 1 1 calc R U . . .
 H70B H 0.013504 0.940870 0.196542 0.119 Uiso 1 1 calc R U . . .
 C71 C 0.0610(4) 0.7817(2) 0.21567(12) 0.0681(11) Uani 1 1 d . . . . .
 H71A H 0.018496 0.796301 0.192257 0.082 Uiso 1 1 calc R U . . .
 H71B H -0.019569 0.771712 0.232348 0.082 Uiso 1 1 calc R U . . .
 C72 C 0.1701(4) 0.7025(2) 0.21216(10) 0.0565(9) Uani 1 1 d . . . . .
 C73 C 0.1431(5) 0.6211(2) 0.22274(11) 0.0661(11) Uani 1 1 d . . . . .
 H73 H 0.054145 0.607781 0.232741 0.079 Uiso 1 1 calc R U . . .
 C74 C 0.2739(5) 0.5642(2) 0.21549(11) 0.0730(12) Uani 1 1 d . . . . .
 H74 H 0.286090 0.506983 0.219750 0.088 Uiso 1 1 calc R U . . .
 C75 C 0.3822(4) 0.6092(2) 0.20075(11) 0.0686(11) Uani 1 1 d . . . . .
 H75 H 0.479059 0.587053 0.193560 0.082 Uiso 1 1 calc R U . . .
 C76 C 0.3190(4) 0.6940(2) 0.19868(11) 0.0614(10) Uani 1 1 d . . . . .
 H76 H 0.367345 0.737149 0.189882 0.074 Uiso 1 1 calc R U . . .
 C77 C 0.1290(5) 0.8050(3) 0.05801(12) 0.0735(11) Uani 1 1 d . . . . .
 C78 C 0.1149(5) 0.7334(3) 0.03944(13) 0.0842(13) Uani 1 1 d . . . . .
 H78 H 0.165968 0.682321 0.047039 0.101 Uiso 1 1 calc R U . . .
 C79 C 0.0254(6) 0.7376(3) 0.00971(14) 0.0921(14) Uani 1 1 d . . . . .
 H79 H 0.017323 0.689096 -0.002441 0.111 Uiso 1 1 calc R U . . .
 C80 C -0.0520(6) 0.8126(4) -0.00221(14) 0.0915(14) Uani 1 1 d . . . . .
 C81 C -0.0426(6) 0.8823(3) 0.01627(15) 0.0932(14) Uani 1 1 d . . . . .
 H81 H -0.094483 0.933122 0.008593 0.112 Uiso 1 1 calc R U . . .
 C82 C 0.0428(5) 0.8786(3) 0.04624(14) 0.0868(14) Uani 1 1 d . . . . .
 H82 H 0.043340 0.926848 0.059208 0.104 Uiso 1 1 calc R U . . .
 C83 C 0.1208(4) 0.8653(2) 0.26541(12) 0.0626(10) Uani 1 1 d . . . . .
 C84 C 0.1047(5) 0.9441(2) 0.28068(14) 0.0806(13) Uani 1 1 d . . . . .
 H84 H 0.094509 0.990785 0.265451 0.097 Uiso 1 1 calc R U . . .
 C85 C 0.1033(6) 0.9549(3) 0.31772(16) 0.0974(16) Uani 1 1 d . . . . .
 H85 H 0.093041 1.008052 0.327154 0.117 Uiso 1 1 calc R U . . .
 C86 C 0.1171(5) 0.8865(3) 0.34031(16) 0.0879(14) Uani 1 1 d . . . . .
 C87 C 0.1327(4) 0.8088(3) 0.32679(14) 0.0800(13) Uani 1 1 d . . . . .
 H87 H 0.142420 0.762741 0.342383 0.096 Uiso 1 1 calc R U . . .
 C88 C 0.1342(4) 0.7982(2) 0.28991(12) 0.0663(11) Uani 1 1 d . . . . .
 H88 H 0.144569 0.744477 0.281031 0.080 Uiso 1 1 calc R U . . .
 C89 C -0.1843(7) 0.8860(4) -0.05052(17) 0.146(2) Uani 1 1 d . . . . .
 H89A H -0.257458 0.919123 -0.035384 0.219 Uiso 1 1 calc R U . . .
 H89B H -0.227944 0.875467 -0.072903 0.219 Uiso 1 1 calc R U . . .
 H89C H -0.101541 0.915304 -0.055426 0.219 Uiso 1 1 calc R U . . .
 C90 C 0.1075(9) 0.9557(6) 0.3933(2) 0.194(4) Uani 1 1 d . . . . .
 H90A H 0.101203 0.946293 0.418995 0.291 Uiso 1 1 calc R U . . .
 H90B H 0.020050 0.992012 0.385794 0.291 Uiso 1 1 calc R U . . .
 H90C H 0.194234 0.980801 0.387127 0.291 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe1 C1 2.046(3) . ?
 Fe1 C2 2.041(4) . ?
 Fe1 C3 2.037(4) . ?
 Fe1 C4 2.043(4) . ?
 Fe1 C5 2.039(3) . ?
 Fe1 C12 2.060(4) . ?
 Fe1 C13 2.046(4) . ?
 Fe1 C14 2.043(4) . ?
 Fe1 C15 2.038(4) . ?
 Fe1 C16 2.032(4) . ?
 Fe31 C31 2.046(4) . ?
 Fe31 C32 2.043(3) . ?
 Fe31 C33 2.049(4) . ?
 Fe31 C34 2.039(3) . ?
 Fe31 C35 2.045(4) . ?
 Fe31 C42 2.052(3) . ?
 Fe31 C43 2.050(3) . ?
 Fe31 C44 2.029(4) . ?
 Fe31 C45 2.046(4) . ?
 Fe31 C46 2.051(4) . ?
 Fe61 C61 2.054(4) . ?
 Fe61 C62 2.045(4) . ?
 Fe61 C63 2.040(4) . ?
 Fe61 C64 2.029(4) . ?
 Fe61 C65 2.032(4) . ?
 Fe61 C72 2.051(3) . ?
 Fe61 C73 2.034(4) . ?
 Fe61 C74 2.031(4) . ?
 Fe61 C75 2.036(4) . ?
 Fe61 C76 2.042(3) . ?
 Fe91 C91 2.064(4) . ?
 Fe91 C92 2.047(3) . ?
 Fe91 C93 2.037(4) . ?
 Fe91 C94 2.031(4) . ?
 Fe91 C95 2.053(4) . ?
 Fe91 C102 2.051(4) . ?
 Fe91 C103 2.039(4) . ?
 Fe91 C104 2.036(4) . ?
 Fe91 C105 2.039(4) . ?
 Fe91 C106 2.047(4) . ?
 O91 C110 1.387(5) . ?
 O91 C119 1.404(6) . ?
 O92 C116 1.381(8) . ?
 O92 C120 1.147(11) . ?
 N91 C96 1.454(4) . ?
 N91 C97 1.455(5) . ?
 N91 C107 1.393(5) . ?
 N92 C100 1.456(5) . ?
 N92 C101 1.455(5) . ?
 N92 C113 1.380(5) . ?
 C91 C92 1.416(5) . ?
 C91 C95 1.420(5) . ?
 C91 C96 1.514(5) . ?
 C92 H92 0.9300 . ?
 C92 C93 1.422(5) . ?
 C93 H93 0.9300 . ?
 C93 C94 1.406(5) . ?
 C94 H94 0.9300 . ?
 C94 C95 1.414(5) . ?
 C95 H95 0.9300 . ?
 C96 H96A 0.9700 . ?
 C96 H96B 0.9700 . ?
 C97 H97A 0.9700 . ?
 C97 H97B 0.9700 . ?
 C97 C98 1.513(6) . ?
 C98 H98 0.9300 . ?
 C98 C99 1.281(6) . ?
 C99 H99 0.9300 . ?
 C99 C100 1.477(6) . ?
 C100 H10C 0.9700 . ?
 C100 H10D 0.9700 . ?
 C101 H10A 0.9700 . ?
 C101 H10B 0.9700 . ?
 C101 C102 1.511(5) . ?
 C102 C103 1.413(5) . ?
 C102 C106 1.420(5) . ?
 C103 H103 0.9300 . ?
 C103 C104 1.432(5) . ?
 C104 H104 0.9300 . ?
 C104 C105 1.404(5) . ?
 C105 H105 0.9300 . ?
 C105 C106 1.415(5) . ?
 C106 H106 0.9300 . ?
 C107 C108 1.371(5) . ?
 C107 C112 1.397(5) . ?
 C108 H108 0.9300 . ?
 C108 C109 1.399(5) . ?
 C109 H109 0.9300 . ?
 C109 C110 1.368(5) . ?
 C110 C111 1.372(6) . ?
 C111 H111 0.9300 . ?
 C111 C112 1.375(6) . ?
 C112 H112 0.9300 . ?
 C113 C114 1.390(6) . ?
 C113 C118 1.386(5) . ?
 C114 H114 0.9300 . ?
 C114 C115 1.383(8) . ?
 C115 H115 0.9300 . ?
 C115 C116 1.308(9) . ?
 C116 C117 1.350(8) . ?
 C117 H117 0.9300 . ?
 C117 C118 1.395(6) . ?
 C118 H118 0.9300 . ?
 C119 H11A 0.9600 . ?
 C119 H11B 0.9600 . ?
 C119 H11C 0.9600 . ?
 C120 H12A 0.9600 . ?
 C120 H12B 0.9600 . ?
 C120 H12C 0.9600 . ?
 O1 C20 1.407(6) . ?
 O1 C29 1.337(7) . ?
 O2 C26 1.418(6) . ?
 O2 C30 1.244(7) . ?
 O31 C50 1.395(7) . ?
 O31 C59 1.343(7) . ?
 O32 C56 1.423(6) . ?
 O32 C60 1.351(6) . ?
 O61 C80 1.373(6) . ?
 O61 C89 1.428(6) . ?
 O62 C86 1.391(6) . ?
 O62 C90 1.221(7) . ?
 N1 C6 1.467(4) . ?
 N1 C7 1.466(5) . ?
 N1 C17 1.378(5) . ?
 N2 C10 1.452(5) . ?
 N2 C11 1.451(5) . ?
 N2 C23 1.400(5) . ?
 N31 C36 1.459(4) . ?
 N31 C37 1.469(5) . ?
 N31 C47 1.360(5) . ?
 N32 C40 1.471(5) . ?
 N32 C41 1.437(5) . ?
 N32 C53 1.383(5) . ?
 N61 C66 1.439(5) . ?
 N61 C67 1.447(5) . ?
 N61 C77 1.385(5) . ?
 N62 C70 1.473(5) . ?
 N62 C71 1.462(4) . ?
 N62 C83 1.385(5) . ?
 C1 C2 1.412(5) . ?
 C1 C5 1.412(5) . ?
 C1 C6 1.518(4) . ?
 C2 H2A 0.9300 . ?
 C2 C3 1.419(5) . ?
 C3 H3A 0.9300 . ?
 C3 C4 1.402(5) . ?
 C4 H4A 0.9300 . ?
 C4 C5 1.415(4) . ?
 C5 H5A 0.9300 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.488(6) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.315(6) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.502(6) . ?
 C10 H1 0.9700 . ?
 C10 H2 0.9700 . ?
 C11 H3 0.9700 . ?
 C11 H4 0.9700 . ?
 C11 C12 1.509(5) . ?
 C12 C13 1.424(5) . ?
 C12 C16 1.420(5) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.415(5) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.402(5) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.406(5) . ?
 C16 H16 0.9300 . ?
 C17 C18 1.389(5) . ?
 C17 C22 1.389(5) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.361(6) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.374(6) . ?
 C20 C21 1.356(6) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.365(6) . ?
 C22 H22 0.9300 . ?
 C23 C24 1.386(6) . ?
 C23 C28 1.374(5) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.417(6) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.349(6) . ?
 C26 C27 1.324(6) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.377(6) . ?
 C28 H28 0.9300 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C31 C32 1.407(5) . ?
 C31 C35 1.418(4) . ?
 C31 C36 1.516(5) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.422(5) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.409(5) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.410(5) . ?
 C35 H35 0.9300 . ?
 C36 H36A 0.9700 . ?
 C36 H36B 0.9700 . ?
 C37 H37A 0.9700 . ?
 C37 H37B 0.9700 . ?
 C37 C38 1.482(6) . ?
 C38 H38 0.9300 . ?
 C38 C39 1.313(6) . ?
 C39 H39 0.9300 . ?
 C39 C40 1.482(6) . ?
 C40 H40A 0.9700 . ?
 C40 H40B 0.9700 . ?
 C41 H41A 0.9700 . ?
 C41 H41B 0.9700 . ?
 C41 C42 1.517(5) . ?
 C42 C43 1.404(5) . ?
 C42 C46 1.427(5) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.422(4) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.406(5) . ?
 C45 H45 0.9300 . ?
 C45 C46 1.413(5) . ?
 C46 H46 0.9300 . ?
 C47 C48 1.388(5) . ?
 C47 C52 1.386(6) . ?
 C48 H48 0.9300 . ?
 C48 C49 1.386(6) . ?
 C49 H49 0.9300 . ?
 C49 C50 1.358(6) . ?
 C50 C51 1.354(8) . ?
 C51 H51 0.9300 . ?
 C51 C52 1.356(8) . ?
 C52 H52 0.9300 . ?
 C53 C54 1.381(6) . ?
 C53 C58 1.395(6) . ?
 C54 H54 0.9300 . ?
 C54 C55 1.416(7) . ?
 C55 H55 0.9300 . ?
 C55 C56 1.345(7) . ?
 C56 C57 1.364(6) . ?
 C57 H57 0.9300 . ?
 C57 C58 1.366(6) . ?
 C58 H58 0.9300 . ?
 C59 H59A 0.9600 . ?
 C59 H59B 0.9600 . ?
 C59 H59C 0.9600 . ?
 C60 H60A 0.9600 . ?
 C60 H60B 0.9600 . ?
 C60 H60C 0.9600 . ?
 C61 C62 1.414(5) . ?
 C61 C65 1.410(5) . ?
 C61 C66 1.516(5) . ?
 C62 H62 0.9300 . ?
 C62 C63 1.399(5) . ?
 C63 H63 0.9300 . ?
 C63 C64 1.403(5) . ?
 C64 H64 0.9300 . ?
 C64 C65 1.422(5) . ?
 C65 H65 0.9300 . ?
 C66 H66A 0.9700 . ?
 C66 H66B 0.9700 . ?
 C67 H67A 0.9700 . ?
 C67 H67B 0.9700 . ?
 C67 C68 1.490(6) . ?
 C68 H68 0.9300 . ?
 C68 C69 1.313(6) . ?
 C69 H69 0.9300 . ?
 C69 C70 1.474(6) . ?
 C70 H70A 0.9700 . ?
 C70 H70B 0.9700 . ?
 C71 H71A 0.9700 . ?
 C71 H71B 0.9700 . ?
 C71 C72 1.506(5) . ?
 C72 C73 1.425(5) . ?
 C72 C76 1.411(5) . ?
 C73 H73 0.9300 . ?
 C73 C74 1.412(5) . ?
 C74 H74 0.9300 . ?
 C74 C75 1.401(5) . ?
 C75 H75 0.9300 . ?
 C75 C76 1.411(5) . ?
 C76 H76 0.9300 . ?
 C77 C78 1.389(5) . ?
 C77 C82 1.396(6) . ?
 C78 H78 0.9300 . ?
 C78 C79 1.385(6) . ?
 C79 H79 0.9300 . ?
 C79 C80 1.383(6) . ?
 C80 C81 1.351(6) . ?
 C81 H81 0.9300 . ?
 C81 C82 1.370(6) . ?
 C82 H82 0.9300 . ?
 C83 C84 1.396(5) . ?
 C83 C88 1.395(5) . ?
 C84 H84 0.9300 . ?
 C84 C85 1.383(6) . ?
 C85 H85 0.9300 . ?
 C85 C86 1.367(7) . ?
 C86 C87 1.354(6) . ?
 C87 H87 0.9300 . ?
 C87 C88 1.377(6) . ?
 C88 H88 0.9300 . ?
 C89 H89A 0.9600 . ?
 C89 H89B 0.9600 . ?
 C89 H89C 0.9600 . ?
 C90 H90A 0.9600 . ?
 C90 H90B 0.9600 . ?
 C90 H90C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 Fe1 C12 123.90(14) . . ?
 C1 Fe1 C13 161.46(16) . . ?
 C2 Fe1 C1 40.43(13) . . ?
 C2 Fe1 C4 68.14(16) . . ?
 C2 Fe1 C12 160.89(14) . . ?
 C2 Fe1 C13 157.16(15) . . ?
 C2 Fe1 C14 121.74(16) . . ?
 C3 Fe1 C1 68.17(14) . . ?
 C3 Fe1 C2 40.73(14) . . ?
 C3 Fe1 C4 40.19(15) . . ?
 C3 Fe1 C5 67.82(15) . . ?
 C3 Fe1 C12 156.35(16) . . ?
 C3 Fe1 C13 122.26(15) . . ?
 C3 Fe1 C14 109.24(15) . . ?
 C3 Fe1 C15 126.09(16) . . ?
 C4 Fe1 C1 68.25(14) . . ?
 C4 Fe1 C12 120.89(16) . . ?
 C4 Fe1 C13 108.82(16) . . ?
 C5 Fe1 C1 40.43(13) . . ?
 C5 Fe1 C2 67.91(15) . . ?
 C5 Fe1 C4 40.56(13) . . ?
 C5 Fe1 C12 107.07(15) . . ?
 C5 Fe1 C13 125.50(16) . . ?
 C5 Fe1 C14 162.84(16) . . ?
 C13 Fe1 C12 40.57(14) . . ?
 C14 Fe1 C1 155.84(16) . . ?
 C14 Fe1 C4 126.32(15) . . ?
 C14 Fe1 C12 68.43(16) . . ?
 C14 Fe1 C13 40.51(15) . . ?
 C15 Fe1 C1 120.52(15) . . ?
 C15 Fe1 C2 108.04(16) . . ?
 C15 Fe1 C4 162.79(15) . . ?
 C15 Fe1 C5 155.25(14) . . ?
 C15 Fe1 C12 68.32(15) . . ?
 C15 Fe1 C13 67.76(16) . . ?
 C15 Fe1 C14 40.18(14) . . ?
 C16 Fe1 C1 106.86(14) . . ?
 C16 Fe1 C2 124.56(15) . . ?
 C16 Fe1 C3 162.21(17) . . ?
 C16 Fe1 C4 155.65(16) . . ?
 C16 Fe1 C5 120.27(14) . . ?
 C16 Fe1 C12 40.62(13) . . ?
 C16 Fe1 C13 67.81(15) . . ?
 C16 Fe1 C14 67.86(15) . . ?
 C16 Fe1 C15 40.41(13) . . ?
 C31 Fe31 C33 68.26(15) . . ?
 C31 Fe31 C42 123.97(14) . . ?
 C31 Fe31 C43 106.92(15) . . ?
 C31 Fe31 C46 161.74(14) . . ?
 C32 Fe31 C31 40.26(13) . . ?
 C32 Fe31 C33 40.68(13) . . ?
 C32 Fe31 C35 67.65(14) . . ?
 C32 Fe31 C42 107.45(14) . . ?
 C32 Fe31 C43 120.12(14) . . ?
 C32 Fe31 C45 163.03(17) . . ?
 C32 Fe31 C46 125.99(16) . . ?
 C33 Fe31 C42 121.30(15) . . ?
 C33 Fe31 C43 155.47(14) . . ?
 C33 Fe31 C46 109.05(16) . . ?
 C34 Fe31 C31 68.37(15) . . ?
 C34 Fe31 C32 68.04(14) . . ?
 C34 Fe31 C33 40.31(14) . . ?
 C34 Fe31 C35 40.40(14) . . ?
 C34 Fe31 C42 156.64(16) . . ?
 C34 Fe31 C43 162.37(16) . . ?
 C34 Fe31 C45 108.77(15) . . ?
 C34 Fe31 C46 122.10(16) . . ?
 C35 Fe31 C31 40.57(13) . . ?
 C35 Fe31 C33 67.75(15) . . ?
 C35 Fe31 C42 161.13(15) . . ?
 C35 Fe31 C43 125.17(16) . . ?
 C35 Fe31 C45 121.54(15) . . ?
 C35 Fe31 C46 156.76(15) . . ?
 C43 Fe31 C42 40.05(14) . . ?
 C43 Fe31 C46 67.58(15) . . ?
 C44 Fe31 C31 120.29(16) . . ?
 C44 Fe31 C32 155.08(15) . . ?
 C44 Fe31 C33 162.61(14) . . ?
 C44 Fe31 C34 125.59(15) . . ?
 C44 Fe31 C35 107.97(16) . . ?
 C44 Fe31 C42 68.31(15) . . ?
 C44 Fe31 C43 40.82(13) . . ?
 C44 Fe31 C45 40.38(15) . . ?
 C44 Fe31 C46 67.79(16) . . ?
 C45 Fe31 C31 155.73(16) . . ?
 C45 Fe31 C33 126.18(16) . . ?
 C45 Fe31 C42 68.46(14) . . ?
 C45 Fe31 C43 68.10(15) . . ?
 C45 Fe31 C46 40.35(15) . . ?
 C46 Fe31 C42 40.71(14) . . ?
 C62 Fe61 C61 40.37(14) . . ?
 C62 Fe61 C72 161.88(15) . . ?
 C63 Fe61 C61 68.04(15) . . ?
 C63 Fe61 C62 40.07(15) . . ?
 C63 Fe61 C72 155.73(16) . . ?
 C63 Fe61 C76 162.98(16) . . ?
 C64 Fe61 C61 68.25(15) . . ?
 C64 Fe61 C62 67.58(16) . . ?
 C64 Fe61 C63 40.33(14) . . ?
 C64 Fe61 C65 41.01(13) . . ?
 C64 Fe61 C72 120.20(16) . . ?
 C64 Fe61 C73 107.76(16) . . ?
 C64 Fe61 C74 125.59(16) . . ?
 C64 Fe61 C75 162.68(15) . . ?
 C64 Fe61 C76 155.19(15) . . ?
 C65 Fe61 C61 40.36(14) . . ?
 C65 Fe61 C62 67.76(16) . . ?
 C65 Fe61 C63 68.29(15) . . ?
 C65 Fe61 C72 106.50(15) . . ?
 C65 Fe61 C73 124.91(17) . . ?
 C65 Fe61 C75 155.28(15) . . ?
 C65 Fe61 C76 119.97(14) . . ?
 C72 Fe61 C61 124.27(14) . . ?
 C73 Fe61 C61 161.58(15) . . ?
 C73 Fe61 C62 156.47(15) . . ?
 C73 Fe61 C63 121.39(16) . . ?
 C73 Fe61 C72 40.84(13) . . ?
 C73 Fe61 C75 67.91(17) . . ?
 C73 Fe61 C76 67.85(15) . . ?
 C74 Fe61 C61 156.18(17) . . ?
 C74 Fe61 C62 121.90(16) . . ?
 C74 Fe61 C63 108.73(15) . . ?
 C74 Fe61 C65 162.45(18) . . ?
 C74 Fe61 C72 68.70(15) . . ?
 C74 Fe61 C73 40.63(15) . . ?
 C74 Fe61 C75 40.31(15) . . ?
 C74 Fe61 C76 68.03(15) . . ?
 C75 Fe61 C61 121.22(16) . . ?
 C75 Fe61 C62 109.24(17) . . ?
 C75 Fe61 C63 126.31(16) . . ?
 C75 Fe61 C72 68.32(15) . . ?
 C75 Fe61 C76 40.50(13) . . ?
 C76 Fe61 C61 107.75(15) . . ?
 C76 Fe61 C62 126.22(16) . . ?
 C76 Fe61 C72 40.35(13) . . ?
 C92 Fe91 C91 40.30(14) . . ?
 C92 Fe91 C95 67.85(15) . . ?
 C92 Fe91 C102 107.77(15) . . ?
 C93 Fe91 C91 68.29(15) . . ?
 C93 Fe91 C92 40.75(13) . . ?
 C93 Fe91 C95 68.24(16) . . ?
 C93 Fe91 C102 118.91(16) . . ?
 C93 Fe91 C103 153.10(15) . . ?
 C93 Fe91 C105 126.66(16) . . ?
 C93 Fe91 C106 107.71(16) . . ?
 C94 Fe91 C91 67.95(15) . . ?
 C94 Fe91 C92 67.93(15) . . ?
 C94 Fe91 C93 40.44(15) . . ?
 C94 Fe91 C95 40.50(15) . . ?
 C94 Fe91 C102 153.34(17) . . ?
 C94 Fe91 C103 165.12(17) . . ?
 C94 Fe91 C104 127.12(16) . . ?
 C94 Fe91 C105 108.28(16) . . ?
 C94 Fe91 C106 119.59(16) . . ?
 C95 Fe91 C91 40.34(13) . . ?
 C102 Fe91 C91 126.84(14) . . ?
 C102 Fe91 C95 164.48(15) . . ?
 C103 Fe91 C91 108.21(15) . . ?
 C103 Fe91 C92 119.15(14) . . ?
 C103 Fe91 C95 127.41(16) . . ?
 C103 Fe91 C102 40.42(14) . . ?
 C103 Fe91 C106 68.04(15) . . ?
 C104 Fe91 C91 119.98(16) . . ?
 C104 Fe91 C92 153.93(15) . . ?
 C104 Fe91 C93 164.13(16) . . ?
 C104 Fe91 C95 108.46(16) . . ?
 C104 Fe91 C102 68.50(15) . . ?
 C104 Fe91 C103 41.14(14) . . ?
 C104 Fe91 C105 40.30(15) . . ?
 C104 Fe91 C106 67.99(16) . . ?
 C105 Fe91 C91 153.92(17) . . ?
 C105 Fe91 C92 164.42(17) . . ?
 C105 Fe91 C95 119.84(16) . . ?
 C105 Fe91 C102 68.40(15) . . ?
 C105 Fe91 C103 68.44(15) . . ?
 C105 Fe91 C106 40.53(15) . . ?
 C106 Fe91 C91 164.30(15) . . ?
 C106 Fe91 C92 126.94(16) . . ?
 C106 Fe91 C95 153.90(14) . . ?
 C106 Fe91 C102 40.54(13) . . ?
 C110 O91 C119 117.0(4) . . ?
 C120 O92 C116 129.0(12) . . ?
 C96 N91 C97 117.9(3) . . ?
 C107 N91 C96 120.3(4) . . ?
 C107 N91 C97 121.6(3) . . ?
 C101 N92 C100 115.1(4) . . ?
 C113 N92 C100 122.4(4) . . ?
 C113 N92 C101 119.5(3) . . ?
 C92 C91 Fe91 69.2(2) . . ?
 C92 C91 C95 107.6(3) . . ?
 C92 C91 C96 128.7(3) . . ?
 C95 C91 Fe91 69.4(2) . . ?
 C95 C91 C96 123.6(3) . . ?
 C96 C91 Fe91 129.3(3) . . ?
 Fe91 C92 H92 126.0 . . ?
 C91 C92 Fe91 70.50(19) . . ?
 C91 C92 H92 125.8 . . ?
 C91 C92 C93 108.4(3) . . ?
 C93 C92 Fe91 69.2(2) . . ?
 C93 C92 H92 125.8 . . ?
 Fe91 C93 H93 125.7 . . ?
 C92 C93 Fe91 70.0(2) . . ?
 C92 C93 H93 126.3 . . ?
 C94 C93 Fe91 69.6(2) . . ?
 C94 C93 C92 107.4(4) . . ?
 C94 C93 H93 126.3 . . ?
 Fe91 C94 H94 125.5 . . ?
 C93 C94 Fe91 70.0(2) . . ?
 C93 C94 H94 125.6 . . ?
 C93 C94 C95 108.9(3) . . ?
 C95 C94 Fe91 70.6(2) . . ?
 C95 C94 H94 125.6 . . ?
 Fe91 C95 H95 126.3 . . ?
 C91 C95 Fe91 70.3(2) . . ?
 C91 C95 H95 126.1 . . ?
 C94 C95 Fe91 68.9(2) . . ?
 C94 C95 C91 107.8(3) . . ?
 C94 C95 H95 126.1 . . ?
 N91 C96 C91 115.5(3) . . ?
 N91 C96 H96A 108.4 . . ?
 N91 C96 H96B 108.4 . . ?
 C91 C96 H96A 108.4 . . ?
 C91 C96 H96B 108.4 . . ?
 H96A C96 H96B 107.5 . . ?
 N91 C97 H97A 109.2 . . ?
 N91 C97 H97B 109.2 . . ?
 N91 C97 C98 112.2(4) . . ?
 H97A C97 H97B 107.9 . . ?
 C98 C97 H97A 109.2 . . ?
 C98 C97 H97B 109.2 . . ?
 C97 C98 H98 117.4 . . ?
 C99 C98 C97 125.2(5) . . ?
 C99 C98 H98 117.4 . . ?
 C98 C99 H99 116.9 . . ?
 C98 C99 C100 126.2(5) . . ?
 C100 C99 H99 116.9 . . ?
 N92 C100 C99 110.7(4) . . ?
 N92 C100 H10C 109.5 . . ?
 N92 C100 H10D 109.5 . . ?
 C99 C100 H10C 109.5 . . ?
 C99 C100 H10D 109.5 . . ?
 H10C C100 H10D 108.1 . . ?
 N92 C101 H10A 108.4 . . ?
 N92 C101 H10B 108.4 . . ?
 N92 C101 C102 115.6(3) . . ?
 H10A C101 H10B 107.5 . . ?
 C102 C101 H10A 108.4 . . ?
 C102 C101 H10B 108.4 . . ?
 C101 C102 Fe91 128.1(3) . . ?
 C103 C102 Fe91 69.4(2) . . ?
 C103 C102 C101 127.8(3) . . ?
 C103 C102 C106 107.6(3) . . ?
 C106 C102 Fe91 69.6(2) . . ?
 C106 C102 C101 124.5(3) . . ?
 Fe91 C103 H103 126.0 . . ?
 C102 C103 Fe91 70.2(2) . . ?
 C102 C103 H103 126.1 . . ?
 C102 C103 C104 107.9(3) . . ?
 C104 C103 Fe91 69.3(2) . . ?
 C104 C103 H103 126.1 . . ?
 Fe91 C104 H104 126.0 . . ?
 C103 C104 Fe91 69.6(2) . . ?
 C103 C104 H104 126.0 . . ?
 C105 C104 Fe91 70.0(2) . . ?
 C105 C104 C103 108.0(3) . . ?
 C105 C104 H104 126.0 . . ?
 Fe91 C105 H105 125.9 . . ?
 C104 C105 Fe91 69.7(2) . . ?
 C104 C105 H105 125.9 . . ?
 C104 C105 C106 108.2(3) . . ?
 C106 C105 Fe91 70.0(2) . . ?
 C106 C105 H105 125.9 . . ?
 Fe91 C106 H106 126.5 . . ?
 C102 C106 Fe91 69.9(2) . . ?
 C102 C106 H106 125.8 . . ?
 C105 C106 Fe91 69.4(2) . . ?
 C105 C106 C102 108.4(4) . . ?
 C105 C106 H106 125.8 . . ?
 N91 C107 C112 121.3(4) . . ?
 C108 C107 N91 122.0(3) . . ?
 C108 C107 C112 116.7(4) . . ?
 C107 C108 H108 118.7 . . ?
 C107 C108 C109 122.6(4) . . ?
 C109 C108 H108 118.7 . . ?
 C108 C109 H109 120.4 . . ?
 C110 C109 C108 119.2(4) . . ?
 C110 C109 H109 120.4 . . ?
 C109 C110 O91 124.5(4) . . ?
 C109 C110 C111 119.2(4) . . ?
 C111 C110 O91 116.3(4) . . ?
 C110 C111 H111 119.3 . . ?
 C110 C111 C112 121.3(4) . . ?
 C112 C111 H111 119.3 . . ?
 C107 C112 H112 119.5 . . ?
 C111 C112 C107 120.9(4) . . ?
 C111 C112 H112 119.5 . . ?
 N92 C113 C114 122.8(4) . . ?
 N92 C113 C118 121.7(4) . . ?
 C118 C113 C114 115.5(5) . . ?
 C113 C114 H114 119.7 . . ?
 C115 C114 C113 120.7(6) . . ?
 C115 C114 H114 119.7 . . ?
 C114 C115 H115 118.9 . . ?
 C116 C115 C114 122.3(6) . . ?
 C116 C115 H115 118.9 . . ?
 C115 C116 O92 116.7(8) . . ?
 C115 C116 C117 120.1(6) . . ?
 C117 C116 O92 123.2(8) . . ?
 C116 C117 H117 120.3 . . ?
 C116 C117 C118 119.5(6) . . ?
 C118 C117 H117 120.3 . . ?
 C113 C118 C117 121.9(5) . . ?
 C113 C118 H118 119.0 . . ?
 C117 C118 H118 119.0 . . ?
 O91 C119 H11A 109.5 . . ?
 O91 C119 H11B 109.5 . . ?
 O91 C119 H11C 109.5 . . ?
 H11A C119 H11B 109.5 . . ?
 H11A C119 H11C 109.5 . . ?
 H11B C119 H11C 109.5 . . ?
 O92 C120 H12A 109.5 . . ?
 O92 C120 H12B 109.5 . . ?
 O92 C120 H12C 109.5 . . ?
 H12A C120 H12B 109.5 . . ?
 H12A C120 H12C 109.5 . . ?
 H12B C120 H12C 109.5 . . ?
 C29 O1 C20 114.6(5) . . ?
 C30 O2 C26 120.5(5) . . ?
 C59 O31 C50 120.4(6) . . ?
 C60 O32 C56 118.7(5) . . ?
 C80 O61 C89 116.5(5) . . ?
 C90 O62 C86 120.8(7) . . ?
 C7 N1 C6 112.9(4) . . ?
 C17 N1 C6 119.0(3) . . ?
 C17 N1 C7 121.9(3) . . ?
 C11 N2 C10 115.6(4) . . ?
 C23 N2 C10 123.5(4) . . ?
 C23 N2 C11 120.8(3) . . ?
 C36 N31 C37 112.9(4) . . ?
 C47 N31 C36 118.8(3) . . ?
 C47 N31 C37 121.2(3) . . ?
 C41 N32 C40 115.2(4) . . ?
 C53 N32 C40 123.5(3) . . ?
 C53 N32 C41 121.0(4) . . ?
 C66 N61 C67 116.9(4) . . ?
 C77 N61 C66 120.4(4) . . ?
 C77 N61 C67 122.3(4) . . ?
 C71 N62 C70 114.6(4) . . ?
 C83 N62 C70 120.1(3) . . ?
 C83 N62 C71 117.6(3) . . ?
 C2 C1 Fe1 69.6(2) . . ?
 C2 C1 C6 125.5(3) . . ?
 C5 C1 Fe1 69.5(2) . . ?
 C5 C1 C2 107.6(3) . . ?
 C5 C1 C6 126.9(3) . . ?
 C6 C1 Fe1 126.6(3) . . ?
 Fe1 C2 H2A 126.1 . . ?
 C1 C2 Fe1 69.9(2) . . ?
 C1 C2 H2A 126.1 . . ?
 C1 C2 C3 107.8(3) . . ?
 C3 C2 Fe1 69.5(2) . . ?
 C3 C2 H2A 126.1 . . ?
 Fe1 C3 H3A 125.8 . . ?
 C2 C3 Fe1 69.8(2) . . ?
 C2 C3 H3A 125.8 . . ?
 C4 C3 Fe1 70.1(2) . . ?
 C4 C3 C2 108.4(3) . . ?
 C4 C3 H3A 125.8 . . ?
 Fe1 C4 H4A 126.2 . . ?
 C3 C4 Fe1 69.7(2) . . ?
 C3 C4 H4A 126.2 . . ?
 C3 C4 C5 107.6(3) . . ?
 C5 C4 Fe1 69.6(2) . . ?
 C5 C4 H4A 126.2 . . ?
 Fe1 C5 H5A 125.9 . . ?
 C1 C5 Fe1 70.0(2) . . ?
 C1 C5 C4 108.5(3) . . ?
 C1 C5 H5A 125.7 . . ?
 C4 C5 Fe1 69.9(2) . . ?
 C4 C5 H5A 125.7 . . ?
 N1 C6 C1 113.8(3) . . ?
 N1 C6 H6A 108.8 . . ?
 N1 C6 H6B 108.8 . . ?
 C1 C6 H6A 108.8 . . ?
 C1 C6 H6B 108.8 . . ?
 H6A C6 H6B 107.7 . . ?
 N1 C7 H7A 109.0 . . ?
 N1 C7 H7B 109.0 . . ?
 N1 C7 C8 113.1(4) . . ?
 H7A C7 H7B 107.8 . . ?
 C8 C7 H7A 109.0 . . ?
 C8 C7 H7B 109.0 . . ?
 C7 C8 H8 117.2 . . ?
 C9 C8 C7 125.7(5) . . ?
 C9 C8 H8 117.2 . . ?
 C8 C9 H9 118.4 . . ?
 C8 C9 C10 123.2(5) . . ?
 C10 C9 H9 118.4 . . ?
 N2 C10 C9 112.2(4) . . ?
 N2 C10 H1 109.2 . . ?
 N2 C10 H2 109.2 . . ?
 C9 C10 H1 109.2 . . ?
 C9 C10 H2 109.2 . . ?
 H1 C10 H2 107.9 . . ?
 N2 C11 H3 108.8 . . ?
 N2 C11 H4 108.8 . . ?
 N2 C11 C12 113.8(3) . . ?
 H3 C11 H4 107.7 . . ?
 C12 C11 H3 108.8 . . ?
 C12 C11 H4 108.8 . . ?
 C11 C12 Fe1 128.6(3) . . ?
 C13 C12 Fe1 69.2(2) . . ?
 C13 C12 C11 125.4(3) . . ?
 C16 C12 Fe1 68.6(2) . . ?
 C16 C12 C11 128.3(3) . . ?
 C16 C12 C13 106.2(3) . . ?
 Fe1 C13 H13 126.1 . . ?
 C12 C13 Fe1 70.2(2) . . ?
 C12 C13 H13 125.6 . . ?
 C14 C13 Fe1 69.6(2) . . ?
 C14 C13 C12 108.7(3) . . ?
 C14 C13 H13 125.6 . . ?
 Fe1 C14 H14 125.9 . . ?
 C13 C14 Fe1 69.8(2) . . ?
 C13 C14 H14 126.1 . . ?
 C15 C14 Fe1 69.7(2) . . ?
 C15 C14 C13 107.8(3) . . ?
 C15 C14 H14 126.1 . . ?
 Fe1 C15 H15 126.0 . . ?
 C14 C15 Fe1 70.1(2) . . ?
 C14 C15 H15 125.9 . . ?
 C14 C15 C16 108.2(3) . . ?
 C16 C15 Fe1 69.6(2) . . ?
 C16 C15 H15 125.9 . . ?
 Fe1 C16 H16 125.3 . . ?
 C12 C16 Fe1 70.7(2) . . ?
 C12 C16 H16 125.5 . . ?
 C15 C16 Fe1 70.0(2) . . ?
 C15 C16 C12 109.0(3) . . ?
 C15 C16 H16 125.5 . . ?
 N1 C17 C18 120.8(3) . . ?
 N1 C17 C22 123.4(4) . . ?
 C22 C17 C18 115.9(4) . . ?
 C17 C18 H18 118.9 . . ?
 C19 C18 C17 122.2(4) . . ?
 C19 C18 H18 118.9 . . ?
 C18 C19 H19 120.0 . . ?
 C18 C19 C20 120.0(5) . . ?
 C20 C19 H19 120.0 . . ?
 C19 C20 O1 114.5(5) . . ?
 C21 C20 O1 126.0(5) . . ?
 C21 C20 C19 119.5(5) . . ?
 C20 C21 H21 119.8 . . ?
 C20 C21 C22 120.4(5) . . ?
 C22 C21 H21 119.8 . . ?
 C17 C22 H22 119.0 . . ?
 C21 C22 C17 122.1(5) . . ?
 C21 C22 H22 119.0 . . ?
 C24 C23 N2 122.3(4) . . ?
 C28 C23 N2 120.7(4) . . ?
 C28 C23 C24 117.0(5) . . ?
 C23 C24 H24 120.0 . . ?
 C23 C24 C25 120.1(4) . . ?
 C25 C24 H24 120.0 . . ?
 C24 C25 H25 120.3 . . ?
 C26 C25 C24 119.5(5) . . ?
 C26 C25 H25 120.3 . . ?
 C25 C26 O2 120.8(5) . . ?
 C27 C26 O2 118.2(5) . . ?
 C27 C26 C25 120.9(5) . . ?
 C26 C27 H27 119.6 . . ?
 C26 C27 C28 120.7(5) . . ?
 C28 C27 H27 119.6 . . ?
 C23 C28 C27 121.7(4) . . ?
 C23 C28 H28 119.1 . . ?
 C27 C28 H28 119.1 . . ?
 O1 C29 H29A 109.5 . . ?
 O1 C29 H29B 109.5 . . ?
 O1 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 O2 C30 H30A 109.5 . . ?
 O2 C30 H30B 109.5 . . ?
 O2 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C32 C31 Fe31 69.7(2) . . ?
 C32 C31 C35 107.3(3) . . ?
 C32 C31 C36 126.3(3) . . ?
 C35 C31 Fe31 69.7(2) . . ?
 C35 C31 C36 126.4(3) . . ?
 C36 C31 Fe31 126.3(3) . . ?
 Fe31 C32 H32 126.0 . . ?
 C31 C32 Fe31 70.0(2) . . ?
 C31 C32 H32 125.7 . . ?
 C31 C32 C33 108.6(3) . . ?
 C33 C32 Fe31 69.9(2) . . ?
 C33 C32 H32 125.7 . . ?
 Fe31 C33 H33 126.5 . . ?
 C32 C33 Fe31 69.42(19) . . ?
 C32 C33 H33 126.2 . . ?
 C34 C33 Fe31 69.4(2) . . ?
 C34 C33 C32 107.5(3) . . ?
 C34 C33 H33 126.2 . . ?
 Fe31 C34 H34 125.4 . . ?
 C33 C34 Fe31 70.24(19) . . ?
 C33 C34 H34 125.9 . . ?
 C33 C34 C35 108.1(3) . . ?
 C35 C34 Fe31 70.0(2) . . ?
 C35 C34 H34 125.9 . . ?
 Fe31 C35 H35 126.5 . . ?
 C31 C35 Fe31 69.8(2) . . ?
 C31 C35 H35 125.8 . . ?
 C34 C35 Fe31 69.6(2) . . ?
 C34 C35 C31 108.5(3) . . ?
 C34 C35 H35 125.8 . . ?
 N31 C36 C31 114.3(3) . . ?
 N31 C36 H36A 108.7 . . ?
 N31 C36 H36B 108.7 . . ?
 C31 C36 H36A 108.7 . . ?
 C31 C36 H36B 108.7 . . ?
 H36A C36 H36B 107.6 . . ?
 N31 C37 H37A 109.1 . . ?
 N31 C37 H37B 109.1 . . ?
 N31 C37 C38 112.5(4) . . ?
 H37A C37 H37B 107.8 . . ?
 C38 C37 H37A 109.1 . . ?
 C38 C37 H37B 109.1 . . ?
 C37 C38 H38 116.9 . . ?
 C39 C38 C37 126.3(5) . . ?
 C39 C38 H38 116.9 . . ?
 C38 C39 H39 117.9 . . ?
 C38 C39 C40 124.1(5) . . ?
 C40 C39 H39 117.9 . . ?
 N32 C40 C39 112.6(3) . . ?
 N32 C40 H40A 109.1 . . ?
 N32 C40 H40B 109.1 . . ?
 C39 C40 H40A 109.1 . . ?
 C39 C40 H40B 109.1 . . ?
 H40A C40 H40B 107.8 . . ?
 N32 C41 H41A 108.8 . . ?
 N32 C41 H41B 108.8 . . ?
 N32 C41 C42 113.8(3) . . ?
 H41A C41 H41B 107.7 . . ?
 C42 C41 H41A 108.8 . . ?
 C42 C41 H41B 108.8 . . ?
 C41 C42 Fe31 127.5(3) . . ?
 C43 C42 Fe31 69.9(2) . . ?
 C43 C42 C41 127.4(3) . . ?
 C43 C42 C46 107.3(3) . . ?
 C46 C42 Fe31 69.6(2) . . ?
 C46 C42 C41 125.2(4) . . ?
 Fe31 C43 H43 126.8 . . ?
 C42 C43 Fe31 70.1(2) . . ?
 C42 C43 H43 125.9 . . ?
 C42 C43 C44 108.3(3) . . ?
 C44 C43 Fe31 68.79(19) . . ?
 C44 C43 H43 125.9 . . ?
 Fe31 C44 H44 124.9 . . ?
 C43 C44 Fe31 70.4(2) . . ?
 C43 C44 H44 125.8 . . ?
 C45 C44 Fe31 70.5(2) . . ?
 C45 C44 C43 108.3(3) . . ?
 C45 C44 H44 125.8 . . ?
 Fe31 C45 H45 126.2 . . ?
 C44 C45 Fe31 69.2(2) . . ?
 C44 C45 H45 126.2 . . ?
 C44 C45 C46 107.6(3) . . ?
 C46 C45 Fe31 70.0(2) . . ?
 C46 C45 H45 126.2 . . ?
 Fe31 C46 H46 126.5 . . ?
 C42 C46 Fe31 69.7(2) . . ?
 C42 C46 H46 125.8 . . ?
 C45 C46 Fe31 69.6(2) . . ?
 C45 C46 C42 108.5(4) . . ?
 C45 C46 H46 125.8 . . ?
 N31 C47 C48 122.4(4) . . ?
 N31 C47 C52 123.1(4) . . ?
 C52 C47 C48 114.5(5) . . ?
 C47 C48 H48 118.3 . . ?
 C49 C48 C47 123.4(4) . . ?
 C49 C48 H48 118.3 . . ?
 C48 C49 H49 120.6 . . ?
 C50 C49 C48 118.9(5) . . ?
 C50 C49 H49 120.6 . . ?
 C49 C50 O31 124.7(6) . . ?
 C51 C50 O31 115.9(6) . . ?
 C51 C50 C49 119.4(6) . . ?
 C50 C51 H51 119.3 . . ?
 C50 C51 C52 121.4(6) . . ?
 C52 C51 H51 119.3 . . ?
 C47 C52 H52 118.8 . . ?
 C51 C52 C47 122.4(5) . . ?
 C51 C52 H52 118.8 . . ?
 N32 C53 C58 121.2(4) . . ?
 C54 C53 N32 121.9(5) . . ?
 C54 C53 C58 116.9(5) . . ?
 C53 C54 H54 119.8 . . ?
 C53 C54 C55 120.4(5) . . ?
 C55 C54 H54 119.8 . . ?
 C54 C55 H55 119.9 . . ?
 C56 C55 C54 120.3(5) . . ?
 C56 C55 H55 119.9 . . ?
 C55 C56 O32 123.7(6) . . ?
 C55 C56 C57 120.1(6) . . ?
 C57 C56 O32 116.2(6) . . ?
 C56 C57 H57 119.8 . . ?
 C56 C57 C58 120.4(5) . . ?
 C58 C57 H57 119.8 . . ?
 C53 C58 H58 119.1 . . ?
 C57 C58 C53 121.8(5) . . ?
 C57 C58 H58 119.1 . . ?
 O31 C59 H59A 109.5 . . ?
 O31 C59 H59B 109.5 . . ?
 O31 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 O32 C60 H60A 109.5 . . ?
 O32 C60 H60B 109.5 . . ?
 O32 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C62 C61 Fe61 69.4(2) . . ?
 C62 C61 C66 126.0(4) . . ?
 C65 C61 Fe61 69.0(2) . . ?
 C65 C61 C62 107.1(3) . . ?
 C65 C61 C66 126.8(3) . . ?
 C66 C61 Fe61 128.8(3) . . ?
 Fe61 C62 H62 126.1 . . ?
 C61 C62 Fe61 70.2(2) . . ?
 C61 C62 H62 125.5 . . ?
 C63 C62 Fe61 69.8(2) . . ?
 C63 C62 C61 109.0(4) . . ?
 C63 C62 H62 125.5 . . ?
 Fe61 C63 H63 126.0 . . ?
 C62 C63 Fe61 70.1(2) . . ?
 C62 C63 H63 126.1 . . ?
 C62 C63 C64 107.9(3) . . ?
 C64 C63 Fe61 69.4(2) . . ?
 C64 C63 H63 126.1 . . ?
 Fe61 C64 H64 125.7 . . ?
 C63 C64 Fe61 70.3(2) . . ?
 C63 C64 H64 126.0 . . ?
 C63 C64 C65 108.0(3) . . ?
 C65 C64 Fe61 69.6(2) . . ?
 C65 C64 H64 126.0 . . ?
 Fe61 C65 H65 125.5 . . ?
 C61 C65 Fe61 70.7(2) . . ?
 C61 C65 C64 108.0(3) . . ?
 C61 C65 H65 126.0 . . ?
 C64 C65 Fe61 69.4(2) . . ?
 C64 C65 H65 126.0 . . ?
 N61 C66 C61 115.8(3) . . ?
 N61 C66 H66A 108.3 . . ?
 N61 C66 H66B 108.3 . . ?
 C61 C66 H66A 108.3 . . ?
 C61 C66 H66B 108.3 . . ?
 H66A C66 H66B 107.4 . . ?
 N61 C67 H67A 109.2 . . ?
 N61 C67 H67B 109.2 . . ?
 N61 C67 C68 112.0(4) . . ?
 H67A C67 H67B 107.9 . . ?
 C68 C67 H67A 109.2 . . ?
 C68 C67 H67B 109.2 . . ?
 C67 C68 H68 117.4 . . ?
 C69 C68 C67 125.3(5) . . ?
 C69 C68 H68 117.4 . . ?
 C68 C69 H69 117.0 . . ?
 C68 C69 C70 126.1(5) . . ?
 C70 C69 H69 117.0 . . ?
 N62 C70 C69 111.8(4) . . ?
 N62 C70 H70A 109.3 . . ?
 N62 C70 H70B 109.3 . . ?
 C69 C70 H70A 109.3 . . ?
 C69 C70 H70B 109.3 . . ?
 H70A C70 H70B 107.9 . . ?
 N62 C71 H71A 108.7 . . ?
 N62 C71 H71B 108.7 . . ?
 N62 C71 C72 114.3(3) . . ?
 H71A C71 H71B 107.6 . . ?
 C72 C71 H71A 108.7 . . ?
 C72 C71 H71B 108.7 . . ?
 C71 C72 Fe61 127.5(3) . . ?
 C73 C72 Fe61 69.0(2) . . ?
 C73 C72 C71 126.1(3) . . ?
 C76 C72 Fe61 69.5(2) . . ?
 C76 C72 C71 127.3(3) . . ?
 C76 C72 C73 106.6(3) . . ?
 Fe61 C73 H73 126.1 . . ?
 C72 C73 Fe61 70.2(2) . . ?
 C72 C73 H73 125.7 . . ?
 C74 C73 Fe61 69.6(2) . . ?
 C74 C73 C72 108.6(3) . . ?
 C74 C73 H73 125.7 . . ?
 Fe61 C74 H74 125.7 . . ?
 C73 C74 Fe61 69.8(2) . . ?
 C73 C74 H74 126.1 . . ?
 C75 C74 Fe61 70.0(2) . . ?
 C75 C74 C73 107.8(3) . . ?
 C75 C74 H74 126.1 . . ?
 Fe61 C75 H75 126.0 . . ?
 C74 C75 Fe61 69.7(2) . . ?
 C74 C75 H75 125.9 . . ?
 C74 C75 C76 108.2(4) . . ?
 C76 C75 Fe61 70.0(2) . . ?
 C76 C75 H75 125.9 . . ?
 Fe61 C76 H76 126.3 . . ?
 C72 C76 Fe61 70.2(2) . . ?
 C72 C76 H76 125.6 . . ?
 C75 C76 Fe61 69.5(2) . . ?
 C75 C76 C72 108.8(3) . . ?
 C75 C76 H76 125.6 . . ?
 N61 C77 C78 121.5(4) . . ?
 N61 C77 C82 122.1(4) . . ?
 C78 C77 C82 116.4(4) . . ?
 C77 C78 H78 119.7 . . ?
 C79 C78 C77 120.5(4) . . ?
 C79 C78 H78 119.7 . . ?
 C78 C79 H79 119.5 . . ?
 C80 C79 C78 121.1(5) . . ?
 C80 C79 H79 119.5 . . ?
 O61 C80 C79 115.5(5) . . ?
 C81 C80 O61 125.6(5) . . ?
 C81 C80 C79 118.9(5) . . ?
 C80 C81 H81 119.8 . . ?
 C80 C81 C82 120.4(5) . . ?
 C82 C81 H81 119.8 . . ?
 C77 C82 H82 118.8 . . ?
 C81 C82 C77 122.4(5) . . ?
 C81 C82 H82 118.8 . . ?
 N62 C83 C84 123.5(4) . . ?
 N62 C83 C88 120.8(4) . . ?
 C88 C83 C84 115.7(4) . . ?
 C83 C84 H84 118.9 . . ?
 C85 C84 C83 122.2(4) . . ?
 C85 C84 H84 118.9 . . ?
 C84 C85 H85 120.4 . . ?
 C86 C85 C84 119.3(5) . . ?
 C86 C85 H85 120.4 . . ?
 C85 C86 O62 124.7(5) . . ?
 C87 C86 O62 114.6(5) . . ?
 C87 C86 C85 120.7(5) . . ?
 C86 C87 H87 120.1 . . ?
 C86 C87 C88 119.9(5) . . ?
 C88 C87 H87 120.1 . . ?
 C83 C88 H88 118.9 . . ?
 C87 C88 C83 122.2(4) . . ?
 C87 C88 H88 118.9 . . ?
 O61 C89 H89A 109.5 . . ?
 O61 C89 H89B 109.5 . . ?
 O61 C89 H89C 109.5 . . ?
 H89A C89 H89B 109.5 . . ?
 H89A C89 H89C 109.5 . . ?
 H89B C89 H89C 109.5 . . ?
 O62 C90 H90A 109.5 . . ?
 O62 C90 H90B 109.5 . . ?
 O62 C90 H90C 109.5 . . ?
 H90A C90 H90B 109.5 . . ?
 H90A C90 H90C 109.5 . . ?
 H90B C90 H90C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe1 C1 C2 C3 59.4(3) . . . . ?
 Fe1 C1 C5 C4 -59.5(3) . . . . ?
 Fe1 C1 C6 N1 -130.7(3) . . . . ?
 Fe1 C2 C3 C4 59.8(3) . . . . ?
 Fe1 C3 C4 C5 59.4(3) . . . . ?
 Fe1 C4 C5 C1 59.6(3) . . . . ?
 Fe1 C12 C13 C14 59.2(3) . . . . ?
 Fe1 C12 C16 C15 -59.8(3) . . . . ?
 Fe1 C13 C14 C15 59.6(3) . . . . ?
 Fe1 C14 C15 C16 59.3(3) . . . . ?
 Fe1 C15 C16 C12 60.2(3) . . . . ?
 Fe31 C31 C32 C33 59.5(2) . . . . ?
 Fe31 C31 C35 C34 -59.0(3) . . . . ?
 Fe31 C31 C36 N31 126.7(3) . . . . ?
 Fe31 C32 C33 C34 59.2(3) . . . . ?
 Fe31 C33 C34 C35 60.1(3) . . . . ?
 Fe31 C34 C35 C31 59.1(3) . . . . ?
 Fe31 C42 C43 C44 58.3(2) . . . . ?
 Fe31 C42 C46 C45 -59.0(3) . . . . ?
 Fe31 C43 C44 C45 60.5(3) . . . . ?
 Fe31 C44 C45 C46 59.7(3) . . . . ?
 Fe31 C45 C46 C42 59.0(3) . . . . ?
 Fe61 C61 C62 C63 59.2(3) . . . . ?
 Fe61 C61 C65 C64 -59.6(3) . . . . ?
 Fe61 C61 C66 N61 -109.4(4) . . . . ?
 Fe61 C62 C63 C64 59.3(3) . . . . ?
 Fe61 C63 C64 C65 59.6(3) . . . . ?
 Fe61 C64 C65 C61 60.4(3) . . . . ?
 Fe61 C72 C73 C74 59.2(3) . . . . ?
 Fe61 C72 C76 C75 -59.0(3) . . . . ?
 Fe61 C73 C74 C75 59.9(3) . . . . ?
 Fe61 C74 C75 C76 59.6(3) . . . . ?
 Fe61 C75 C76 C72 59.4(3) . . . . ?
 Fe91 C91 C92 C93 59.1(3) . . . . ?
 Fe91 C91 C95 C94 -58.9(3) . . . . ?
 Fe91 C91 C96 N91 100.7(4) . . . . ?
 Fe91 C92 C93 C94 59.8(3) . . . . ?
 Fe91 C93 C94 C95 60.1(3) . . . . ?
 Fe91 C94 C95 C91 59.8(3) . . . . ?
 Fe91 C102 C103 C104 59.3(3) . . . . ?
 Fe91 C102 C106 C105 -58.9(3) . . . . ?
 Fe91 C103 C104 C105 59.7(3) . . . . ?
 Fe91 C104 C105 C106 59.7(3) . . . . ?
 Fe91 C105 C106 C102 59.2(3) . . . . ?
 O91 C110 C111 C112 179.5(4) . . . . ?
 O92 C116 C117 C118 176.7(7) . . . . ?
 N91 C97 C98 C99 -130.1(4) . . . . ?
 N91 C107 C108 C109 177.9(4) . . . . ?
 N91 C107 C112 C111 -178.0(4) . . . . ?
 N92 C101 C102 Fe91 131.8(3) . . . . ?
 N92 C101 C102 C103 39.5(6) . . . . ?
 N92 C101 C102 C106 -138.0(4) . . . . ?
 N92 C113 C114 C115 -179.9(6) . . . . ?
 N92 C113 C118 C117 179.6(4) . . . . ?
 C91 C92 C93 Fe91 -59.8(3) . . . . ?
 C91 C92 C93 C94 0.0(4) . . . . ?
 C92 C91 C95 Fe91 58.9(3) . . . . ?
 C92 C91 C95 C94 -0.1(4) . . . . ?
 C92 C91 C96 N91 6.8(6) . . . . ?
 C92 C93 C94 Fe91 -60.1(3) . . . . ?
 C92 C93 C94 C95 0.0(5) . . . . ?
 C93 C94 C95 Fe91 -59.7(3) . . . . ?
 C93 C94 C95 C91 0.0(5) . . . . ?
 C95 C91 C92 Fe91 -59.0(3) . . . . ?
 C95 C91 C92 C93 0.1(4) . . . . ?
 C95 C91 C96 N91 -169.3(4) . . . . ?
 C96 N91 C97 C98 99.3(4) . . . . ?
 C96 N91 C107 C108 -6.2(6) . . . . ?
 C96 N91 C107 C112 173.5(4) . . . . ?
 C96 C91 C92 Fe91 124.4(4) . . . . ?
 C96 C91 C92 C93 -176.6(4) . . . . ?
 C96 C91 C95 Fe91 -124.3(4) . . . . ?
 C96 C91 C95 C94 176.8(4) . . . . ?
 C97 N91 C96 C91 -110.8(4) . . . . ?
 C97 N91 C107 C108 -179.7(4) . . . . ?
 C97 N91 C107 C112 0.1(6) . . . . ?
 C97 C98 C99 C100 174.8(4) . . . . ?
 C98 C99 C100 N92 -113.8(5) . . . . ?
 C100 N92 C101 C102 -115.3(4) . . . . ?
 C100 N92 C113 C114 -6.0(7) . . . . ?
 C100 N92 C113 C118 174.8(4) . . . . ?
 C101 N92 C100 C99 70.9(5) . . . . ?
 C101 N92 C113 C114 153.2(4) . . . . ?
 C101 N92 C113 C118 -26.0(6) . . . . ?
 C101 C102 C103 Fe91 122.9(4) . . . . ?
 C101 C102 C103 C104 -177.9(4) . . . . ?
 C101 C102 C106 Fe91 -122.9(4) . . . . ?
 C101 C102 C106 C105 178.1(3) . . . . ?
 C102 C103 C104 Fe91 -59.9(3) . . . . ?
 C102 C103 C104 C105 -0.2(4) . . . . ?
 C103 C102 C106 Fe91 59.1(3) . . . . ?
 C103 C102 C106 C105 0.2(4) . . . . ?
 C103 C104 C105 Fe91 -59.4(3) . . . . ?
 C103 C104 C105 C106 0.3(4) . . . . ?
 C104 C105 C106 Fe91 -59.5(3) . . . . ?
 C104 C105 C106 C102 -0.3(5) . . . . ?
 C106 C102 C103 Fe91 -59.3(3) . . . . ?
 C106 C102 C103 C104 0.0(4) . . . . ?
 C107 N91 C96 C91 75.5(5) . . . . ?
 C107 N91 C97 C98 -87.1(4) . . . . ?
 C107 C108 C109 C110 1.2(7) . . . . ?
 C108 C107 C112 C111 1.7(6) . . . . ?
 C108 C109 C110 O91 -179.6(4) . . . . ?
 C108 C109 C110 C111 -0.2(6) . . . . ?
 C109 C110 C111 C112 0.1(7) . . . . ?
 C110 C111 C112 C107 -0.9(7) . . . . ?
 C112 C107 C108 C109 -1.9(6) . . . . ?
 C113 N92 C100 C99 -129.0(4) . . . . ?
 C113 N92 C101 C102 84.0(5) . . . . ?
 C113 C114 C115 C116 -1.0(11) . . . . ?
 C114 C113 C118 C117 0.3(6) . . . . ?
 C114 C115 C116 O92 -177.1(7) . . . . ?
 C114 C115 C116 C117 3.1(12) . . . . ?
 C115 C116 C117 C118 -3.5(10) . . . . ?
 C116 C117 C118 C113 1.7(7) . . . . ?
 C118 C113 C114 C115 -0.7(8) . . . . ?
 C119 O91 C110 C109 -1.7(7) . . . . ?
 C119 O91 C110 C111 178.9(5) . . . . ?
 C120 O92 C116 C115 -158.8(12) . . . . ?
 C120 O92 C116 C117 21.0(16) . . . . ?
 O1 C20 C21 C22 -178.4(4) . . . . ?
 O2 C26 C27 C28 179.9(5) . . . . ?
 O31 C50 C51 C52 -178.6(7) . . . . ?
 O32 C56 C57 C58 -179.4(4) . . . . ?
 O61 C80 C81 C82 180.0(5) . . . . ?
 O62 C86 C87 C88 179.6(4) . . . . ?
 N1 C7 C8 C9 113.9(5) . . . . ?
 N1 C17 C18 C19 179.6(4) . . . . ?
 N1 C17 C22 C21 -178.6(4) . . . . ?
 N2 C11 C12 Fe1 -115.2(4) . . . . ?
 N2 C11 C12 C13 154.3(4) . . . . ?
 N2 C11 C12 C16 -23.1(6) . . . . ?
 N2 C23 C24 C25 178.2(5) . . . . ?
 N2 C23 C28 C27 -179.0(4) . . . . ?
 N31 C37 C38 C39 -117.4(5) . . . . ?
 N31 C47 C48 C49 180.0(4) . . . . ?
 N31 C47 C52 C51 179.9(6) . . . . ?
 N32 C41 C42 Fe31 121.1(4) . . . . ?
 N32 C41 C42 C43 28.8(6) . . . . ?
 N32 C41 C42 C46 -148.6(4) . . . . ?
 N32 C53 C54 C55 -178.5(4) . . . . ?
 N32 C53 C58 C57 178.7(4) . . . . ?
 N61 C67 C68 C69 119.7(5) . . . . ?
 N61 C77 C78 C79 -177.8(4) . . . . ?
 N61 C77 C82 C81 176.2(4) . . . . ?
 N62 C71 C72 Fe61 -132.3(3) . . . . ?
 N62 C71 C72 C73 137.8(4) . . . . ?
 N62 C71 C72 C76 -40.7(6) . . . . ?
 N62 C83 C84 C85 -178.7(4) . . . . ?
 N62 C83 C88 C87 178.8(4) . . . . ?
 C1 C2 C3 Fe1 -59.7(3) . . . . ?
 C1 C2 C3 C4 0.1(4) . . . . ?
 C2 C1 C5 Fe1 59.4(3) . . . . ?
 C2 C1 C5 C4 -0.1(4) . . . . ?
 C2 C1 C6 N1 139.5(4) . . . . ?
 C2 C3 C4 Fe1 -59.5(3) . . . . ?
 C2 C3 C4 C5 -0.1(4) . . . . ?
 C3 C4 C5 Fe1 -59.5(3) . . . . ?
 C3 C4 C5 C1 0.1(4) . . . . ?
 C5 C1 C2 Fe1 -59.4(3) . . . . ?
 C5 C1 C2 C3 0.0(4) . . . . ?
 C5 C1 C6 N1 -40.0(6) . . . . ?
 C6 N1 C7 C8 -68.7(5) . . . . ?
 C6 N1 C17 C18 26.8(5) . . . . ?
 C6 N1 C17 C22 -153.7(4) . . . . ?
 C6 C1 C2 Fe1 121.0(4) . . . . ?
 C6 C1 C2 C3 -179.6(4) . . . . ?
 C6 C1 C5 Fe1 -121.0(4) . . . . ?
 C6 C1 C5 C4 179.5(4) . . . . ?
 C7 N1 C6 C1 121.2(4) . . . . ?
 C7 N1 C17 C18 177.2(4) . . . . ?
 C7 N1 C17 C22 -3.3(6) . . . . ?
 C7 C8 C9 C10 -178.9(4) . . . . ?
 C8 C9 C10 N2 117.8(5) . . . . ?
 C10 N2 C11 C12 120.7(4) . . . . ?
 C10 N2 C23 C24 -14.6(7) . . . . ?
 C10 N2 C23 C28 166.6(4) . . . . ?
 C11 N2 C10 C9 -86.9(5) . . . . ?
 C11 N2 C23 C24 170.4(4) . . . . ?
 C11 N2 C23 C28 -8.4(6) . . . . ?
 C11 C12 C13 Fe1 123.2(4) . . . . ?
 C11 C12 C13 C14 -177.6(4) . . . . ?
 C11 C12 C16 Fe1 -122.9(4) . . . . ?
 C11 C12 C16 C15 177.3(4) . . . . ?
 C12 C13 C14 Fe1 -59.6(3) . . . . ?
 C12 C13 C14 C15 0.0(5) . . . . ?
 C13 C12 C16 Fe1 59.3(3) . . . . ?
 C13 C12 C16 C15 -0.5(4) . . . . ?
 C13 C14 C15 Fe1 -59.7(3) . . . . ?
 C13 C14 C15 C16 -0.4(5) . . . . ?
 C14 C15 C16 Fe1 -59.7(3) . . . . ?
 C14 C15 C16 C12 0.6(4) . . . . ?
 C16 C12 C13 Fe1 -58.9(3) . . . . ?
 C16 C12 C13 C14 0.3(4) . . . . ?
 C17 N1 C6 C1 -85.9(4) . . . . ?
 C17 N1 C7 C8 139.3(4) . . . . ?
 C17 C18 C19 C20 -0.7(6) . . . . ?
 C18 C17 C22 C21 1.0(6) . . . . ?
 C18 C19 C20 O1 179.5(4) . . . . ?
 C18 C19 C20 C21 0.4(7) . . . . ?
 C19 C20 C21 C22 0.5(7) . . . . ?
 C20 C21 C22 C17 -1.3(8) . . . . ?
 C22 C17 C18 C19 0.0(6) . . . . ?
 C23 N2 C10 C9 97.9(5) . . . . ?
 C23 N2 C11 C12 -63.9(5) . . . . ?
 C23 C24 C25 C26 3.4(8) . . . . ?
 C24 C23 C28 C27 2.1(7) . . . . ?
 C24 C25 C26 O2 179.2(5) . . . . ?
 C24 C25 C26 C27 -2.8(9) . . . . ?
 C25 C26 C27 C28 1.9(9) . . . . ?
 C26 C27 C28 C23 -1.6(8) . . . . ?
 C28 C23 C24 C25 -3.0(7) . . . . ?
 C29 O1 C20 C19 170.1(5) . . . . ?
 C29 O1 C20 C21 -10.9(8) . . . . ?
 C30 O2 C26 C25 -32.0(12) . . . . ?
 C30 O2 C26 C27 150.0(9) . . . . ?
 C31 C32 C33 Fe31 -59.5(2) . . . . ?
 C31 C32 C33 C34 -0.3(4) . . . . ?
 C32 C31 C35 Fe31 59.9(3) . . . . ?
 C32 C31 C35 C34 0.9(4) . . . . ?
 C32 C31 C36 N31 36.3(5) . . . . ?
 C32 C33 C34 Fe31 -59.2(2) . . . . ?
 C32 C33 C34 C35 0.9(4) . . . . ?
 C33 C34 C35 Fe31 -60.2(3) . . . . ?
 C33 C34 C35 C31 -1.1(4) . . . . ?
 C35 C31 C32 Fe31 -59.8(2) . . . . ?
 C35 C31 C32 C33 -0.4(4) . . . . ?
 C35 C31 C36 N31 -143.0(4) . . . . ?
 C36 N31 C37 C38 72.4(5) . . . . ?
 C36 N31 C47 C48 -23.0(6) . . . . ?
 C36 N31 C47 C52 158.3(4) . . . . ?
 C36 C31 C32 Fe31 120.8(4) . . . . ?
 C36 C31 C32 C33 -179.7(3) . . . . ?
 C36 C31 C35 Fe31 -120.8(4) . . . . ?
 C36 C31 C35 C34 -179.8(3) . . . . ?
 C37 N31 C36 C31 -122.4(4) . . . . ?
 C37 N31 C47 C48 -171.4(4) . . . . ?
 C37 N31 C47 C52 9.8(7) . . . . ?
 C37 C38 C39 C40 -179.9(4) . . . . ?
 C38 C39 C40 N32 -114.3(5) . . . . ?
 C40 N32 C41 C42 -121.0(4) . . . . ?
 C40 N32 C53 C54 15.3(6) . . . . ?
 C40 N32 C53 C58 -165.6(4) . . . . ?
 C41 N32 C40 C39 80.7(5) . . . . ?
 C41 N32 C53 C54 -171.1(4) . . . . ?
 C41 N32 C53 C58 7.9(6) . . . . ?
 C41 C42 C43 Fe31 122.4(4) . . . . ?
 C41 C42 C43 C44 -179.3(4) . . . . ?
 C41 C42 C46 Fe31 -122.2(4) . . . . ?
 C41 C42 C46 C45 178.9(4) . . . . ?
 C42 C43 C44 Fe31 -59.1(3) . . . . ?
 C42 C43 C44 C45 1.4(4) . . . . ?
 C43 C42 C46 Fe31 60.0(3) . . . . ?
 C43 C42 C46 C45 1.0(4) . . . . ?
 C43 C44 C45 Fe31 -60.5(3) . . . . ?
 C43 C44 C45 C46 -0.8(4) . . . . ?
 C44 C45 C46 Fe31 -59.2(3) . . . . ?
 C44 C45 C46 C42 -0.2(4) . . . . ?
 C46 C42 C43 Fe31 -59.8(2) . . . . ?
 C46 C42 C43 C44 -1.5(4) . . . . ?
 C47 N31 C36 C31 86.6(4) . . . . ?
 C47 N31 C37 C38 -137.4(4) . . . . ?
 C47 C48 C49 C50 0.0(7) . . . . ?
 C48 C47 C52 C51 1.1(8) . . . . ?
 C48 C49 C50 O31 178.2(5) . . . . ?
 C48 C49 C50 C51 1.3(8) . . . . ?
 C49 C50 C51 C52 -1.4(11) . . . . ?
 C50 C51 C52 C47 0.2(11) . . . . ?
 C52 C47 C48 C49 -1.2(6) . . . . ?
 C53 N32 C40 C39 -105.5(5) . . . . ?
 C53 N32 C41 C42 65.0(5) . . . . ?
 C53 C54 C55 C56 -1.6(8) . . . . ?
 C54 C53 C58 C57 -2.2(7) . . . . ?
 C54 C55 C56 O32 179.6(4) . . . . ?
 C54 C55 C56 C57 0.4(8) . . . . ?
 C55 C56 C57 C58 -0.2(8) . . . . ?
 C56 C57 C58 C53 1.1(7) . . . . ?
 C58 C53 C54 C55 2.4(7) . . . . ?
 C59 O31 C50 C49 11.3(10) . . . . ?
 C59 O31 C50 C51 -171.7(7) . . . . ?
 C60 O32 C56 C55 3.9(8) . . . . ?
 C60 O32 C56 C57 -176.9(5) . . . . ?
 C61 C62 C63 Fe61 -59.4(3) . . . . ?
 C61 C62 C63 C64 -0.1(5) . . . . ?
 C62 C61 C65 Fe61 59.2(3) . . . . ?
 C62 C61 C65 C64 -0.4(5) . . . . ?
 C62 C61 C66 N61 159.0(4) . . . . ?
 C62 C63 C64 Fe61 -59.8(3) . . . . ?
 C62 C63 C64 C65 -0.2(5) . . . . ?
 C63 C64 C65 Fe61 -60.1(3) . . . . ?
 C63 C64 C65 C61 0.4(5) . . . . ?
 C65 C61 C62 Fe61 -58.9(3) . . . . ?
 C65 C61 C62 C63 0.3(5) . . . . ?
 C65 C61 C66 N61 -17.9(7) . . . . ?
 C66 N61 C67 C68 -89.4(5) . . . . ?
 C66 N61 C77 C78 -0.5(6) . . . . ?
 C66 N61 C77 C82 178.3(4) . . . . ?
 C66 C61 C62 Fe61 123.7(4) . . . . ?
 C66 C61 C62 C63 -177.1(4) . . . . ?
 C66 C61 C65 Fe61 -123.5(4) . . . . ?
 C66 C61 C65 C64 176.9(4) . . . . ?
 C67 N61 C66 C61 119.5(4) . . . . ?
 C67 N61 C77 C78 171.7(4) . . . . ?
 C67 N61 C77 C82 -9.6(6) . . . . ?
 C67 C68 C69 C70 -180.0(4) . . . . ?
 C68 C69 C70 N62 112.7(5) . . . . ?
 C70 N62 C71 C72 119.0(4) . . . . ?
 C70 N62 C83 C84 1.3(6) . . . . ?
 C70 N62 C83 C88 -177.8(4) . . . . ?
 C71 N62 C70 C69 -66.2(5) . . . . ?
 C71 N62 C83 C84 -146.4(4) . . . . ?
 C71 N62 C83 C88 34.4(5) . . . . ?
 C71 C72 C73 Fe61 121.7(4) . . . . ?
 C71 C72 C73 C74 -179.1(4) . . . . ?
 C71 C72 C76 Fe61 -122.1(4) . . . . ?
 C71 C72 C76 C75 178.9(4) . . . . ?
 C72 C73 C74 Fe61 -59.6(3) . . . . ?
 C72 C73 C74 C75 0.3(5) . . . . ?
 C73 C72 C76 Fe61 59.2(3) . . . . ?
 C73 C72 C76 C75 0.2(4) . . . . ?
 C73 C74 C75 Fe61 -59.8(3) . . . . ?
 C73 C74 C75 C76 -0.2(5) . . . . ?
 C74 C75 C76 Fe61 -59.4(3) . . . . ?
 C74 C75 C76 C72 0.0(5) . . . . ?
 C76 C72 C73 Fe61 -59.6(3) . . . . ?
 C76 C72 C73 C74 -0.4(4) . . . . ?
 C77 N61 C66 C61 -67.9(5) . . . . ?
 C77 N61 C67 C68 98.2(5) . . . . ?
 C77 C78 C79 C80 -0.1(7) . . . . ?
 C78 C77 C82 C81 -5.0(7) . . . . ?
 C78 C79 C80 O61 178.4(4) . . . . ?
 C78 C79 C80 C81 -1.8(7) . . . . ?
 C79 C80 C81 C82 0.3(8) . . . . ?
 C80 C81 C82 C77 3.3(8) . . . . ?
 C82 C77 C78 C79 3.4(6) . . . . ?
 C83 N62 C70 C69 145.1(4) . . . . ?
 C83 N62 C71 C72 -91.5(4) . . . . ?
 C83 C84 C85 C86 -0.5(7) . . . . ?
 C84 C83 C88 C87 -0.4(6) . . . . ?
 C84 C85 C86 O62 -179.6(5) . . . . ?
 C84 C85 C86 C87 0.3(8) . . . . ?
 C85 C86 C87 C88 -0.2(7) . . . . ?
 C86 C87 C88 C83 0.3(6) . . . . ?
 C88 C83 C84 C85 0.5(6) . . . . ?
 C89 O61 C80 C79 -165.0(5) . . . . ?
 C89 O61 C80 C81 15.2(8) . . . . ?
 C90 O62 C86 C85 -2.4(10) . . . . ?
 C90 O62 C86 C87 177.7(6) . . . . ?

_platon_squeeze_details            ?
_platon_squeeze_special_details    ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 -0.026 0.500 -0.000 435 129 ' '
 2 0.500 0.500 0.500 149 55 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.208
_oxdiff_exptl_absorpt_empirical_full_min  0.833

# start Validation Reply Form
_vrf_PLAT230_pg190smart_sq
;
PROBLEM: Hirshfeld Test Diff for    O1       --C29      .        9.9 s.u.  
RESPONSE: The crystal was weakly diffracting and, hence, suboptimal
crystal structure model quality.
;
_vrf_PLAT241_pg190smart_sq
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O31 Check 
RESPONSE: The crystal was weakly diffracting and, hence, suboptimal
crystal structure model quality.
;
_vrf_PLAT410_pg190smart_sq
;
PROBLEM: Short Intra H...H Contact  H37B     ..H52      .       1.85 Ang.  
RESPONSE: This is not an error.
;
_vrf_PLAT910_pg190smart_sq
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The crystal was weakly diffracting and, hence, suboptimal
crystal structure model quality.
;
# end Validation Reply Form
