data_sp_2a_auto
_audit_creation_date               2022-09-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_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           'C26 H36 N4 O4'
_chemical_formula_sum              'C26 H36 N4 O4'
_chemical_formula_weight           468.59
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C26N4O4
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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        'monoclinic'
_space_group_IT_number             5
_space_group_name_H-M_alt          'C 1 2 1'
_space_group_name_Hall             'C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'

_cell_length_a                     18.5331(3)
_cell_length_b                     8.16904(10)
_cell_length_c                     33.4838(4)
_cell_angle_alpha                  90
_cell_angle_beta                   102.1517(13)
_cell_angle_gamma                  90
_cell_volume                       4955.79(11)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      17003
_cell_measurement_temperature      99.98(11)
_cell_measurement_theta_max        76.2610
_cell_measurement_theta_min        4.0190
_shelx_estimated_absorpt_T_max     0.986
_shelx_estimated_absorpt_T_min     0.770
_exptl_absorpt_coefficient_mu      0.689
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.53320
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.256
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         cube
_exptl_crystal_F_000               2016
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0367
_diffrn_reflns_av_unetI/netI       0.0343
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         41
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              31246
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.095
_diffrn_reflns_theta_min           4.052
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.98(11)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.9994
_diffrn_measured_fraction_theta_max  0.9759
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -107.00 -49.00   0.50    1.07    --  -47.85-163.00  39.00  116
  2  ω     61.00  88.00   0.50    1.07    --   47.85-163.00  39.00   54
  3  ω     66.00  91.00   0.50    1.07    --   47.85 163.00  65.00   50
  4  ω     49.00  88.00   0.50    1.07    --   47.85-116.00-171.00   78
  5  ω   -109.00 -41.00   0.50    4.27    -- -104.50 116.00 -83.00  136
  6  ω   -150.00-125.00   0.50    4.27    -- -104.50-116.00-171.00   50
  7  ω    -92.00 -66.00   0.50    4.27    -- -104.50 163.00  65.00   52
  8  ω     38.00 109.00   0.50    4.27    --  106.59-116.00-171.00  142
  9  ω     64.00  90.00   0.50    4.27    --  106.59-163.00  39.00   52
 10  ω     95.00 131.00   0.50    4.27    --  106.59 116.00 -83.00   72
 11  ω    -21.00  27.00   0.50    1.07    --  -47.85  19.00 -60.00   96
 12  ω    -39.00  25.00   0.50    1.07    --  -47.85  37.00  60.00  128
 13  ω     25.00 117.00   0.50    1.07    --   47.85  77.00 -90.00  184
 14  ω    -22.00  28.00   0.50    1.07    --   47.85 -19.00-180.00  100
 15  ω    -23.00  27.00   0.50    1.07    --   47.85 -19.00 120.00  100
 16  ω   -108.00 -72.00   0.50    4.27    -- -104.50 112.00  20.67   72
 17  ω    -89.00 -39.00   0.50    4.27    -- -104.50 125.00-150.00  100
 18  ω    -64.00 -32.00   0.50    4.27    -- -104.50  61.00 -90.00   64
 19  ω   -174.00-107.00   0.50    4.27    -- -104.50 -30.00 -30.00  134
 20  ω   -174.00-147.00   0.50    4.27    -- -104.50 -30.00  90.00   54
 21  ω   -123.00 -32.00   0.50    4.27    -- -104.50 140.00  53.39  182
 22  ω   -173.00 -74.00   0.50    4.27    -- -104.50-125.00-120.00  198
 23  ω   -118.00 -93.00   0.50    4.27    -- -104.50 -30.00  90.00   50
 24  ω   -172.00 -97.00   0.50    4.27    -- -104.50 -49.00 -78.73  150
 25  ω    -68.00 -33.00   0.50    4.27    -- -104.50  61.00 120.00   70
 26  ω    -68.00 -43.00   0.50    4.27    -- -104.50  61.00-120.00   50
 27  ω    -67.00 -38.00   0.50    4.27    -- -104.50  61.00  90.00   58
 28  ω     42.00 111.00   0.50    4.27    --  106.59-125.00   0.00  138
 29  ω     79.00 105.00   0.50    4.27    --  106.59 -94.00-180.00   52
 30  ω     73.00 107.00   0.50    4.27    --  106.59 -77.00-180.00   68
 31  ω     70.00  99.00   0.50    4.27    --  106.59 -94.00   0.00   58
 32  ω     95.00 141.00   0.50    4.27    --  106.59  61.00-120.00   92
 33  ω     36.00  66.00   0.50    4.27    --  106.59 -77.00-180.00   60
 34  ω    140.00 176.00   0.50    4.27    --  106.59 125.00-150.00   72
 35  ω     84.00 173.00   0.50    4.27    --  106.59  77.00 -30.00  178
 36  ω     50.00 104.00   0.50    4.27    --  106.59 -94.00  30.00  108
 37  ω    108.00 134.00   0.50    4.27    --  106.59 125.00-150.00   52
 38  ω     34.00  75.00   0.50    4.27    --  106.59 -61.00-120.00   82
 39  ω     96.00 176.00   0.50    4.27    --  106.59  61.00   0.00  160
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0677971000
_diffrn_orient_matrix_UB_12        0.1137975000
_diffrn_orient_matrix_UB_13        0.0072763000
_diffrn_orient_matrix_UB_21        -0.0506157000
_diffrn_orient_matrix_UB_22        0.1476303000
_diffrn_orient_matrix_UB_23        -0.0142579000
_diffrn_orient_matrix_UB_31        -0.0084368000
_diffrn_orient_matrix_UB_32        0.0286427000
_diffrn_orient_matrix_UB_33        0.0442575000
_diffrn_oxdiff_digest_frames
;
01ed1dc2b8e64a210bcdcb03481ef02595000297146
;
_diffrn_oxdiff_digest_hkl
;
01d45dcd308aff4ce3e9bf81fe922b9a8eb83e
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.837
_reflns_Friedel_fraction_full      0.984
_reflns_Friedel_fraction_max       0.964
_reflns_number_gt                  8997
_reflns_number_total               9556
_reflns_odcompleteness_completeness  99.94
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.576
_refine_diff_density_min           -0.211
_refine_diff_density_rms           0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 3880 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.02(5)
_refine_ls_extinction_coef         0.00024(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       645
_refine_ls_number_reflns           9556
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0380
_refine_ls_R_factor_gt             0.0342
_refine_ls_restrained_S_all        1.024
_refine_ls_shift/su_max            0.009
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0433P)²+2.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0825
_refine_ls_wR_factor_ref           0.0841
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H4bc)=Sof(H4bd)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=1-FVAR(1)
 Sof(H4aa)=Sof(H4ab)=Sof(C5)=Sof(H5a)=Sof(H5b)=FVAR(1)
 Sof(C32A)=Sof(H32d)=Sof(H32e)=Sof(H32f)=1-FVAR(2)
 Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(H32c)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C42(H42), C13(H13), C35(H35), C41(H41), C47(H47), C44(H44),
 C10(H10), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C45(H45a,H45b), C49(H49a,H49b), C15(H15a,H15b), C39(H39a,H39b),
 C36(H36a,H36b), C11(H11a,H11b), C12(H12a,H12b), C4(H4aa,H4ab), C4(H4bc,H4bd),
 C46(H46a,H46b), C38(H38a,H38b), C5(H5a,H5b), C5A(H5Aa,H5Ab)
3.c Aromatic/amide H refined with riding coordinates:
 N51(H51), N17(H17), C56(H56), C53(H53), C20(H20), C54(H54), C22(H22), C19(H19)
3.d Idealised Me refined as rotating group:
 C67(H67a,H67b,H67c), C65(H65a,H65b,H65c), C31(H31a,H31b,H31c), C30(H30a,H30b,
 H30c), C68(H68a,H68b,H68c), C64(H64a,H64b,H64c), C33(H33a,H33b,H33c), C34(H34a,
 H34b,H34c), C66(H66a,H66b,H66c), C32(H32a,H32b,H32c), C32A(H32d,H32e,H32f)
;
_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
 O26 O 0.80945(10) 0.4993(2) 0.72737(5) 0.0339(4) Uani 1 1 d . . . . .
 O60 O 0.41356(9) 0.4290(2) 0.76698(5) 0.0310(4) Uani 1 1 d . . . . .
 O25 O 0.71905(12) 0.4264(2) 0.67845(5) 0.0363(4) Uani 1 1 d . . . . .
 O59 O 0.41502(11) 0.5993(2) 0.81659(5) 0.0374(4) Uani 1 1 d . . . . .
 N51 N 0.29810(10) 0.4122(2) 0.70686(5) 0.0198(4) Uani 1 1 d . . . . .
 H51 H 0.345731 0.391559 0.713522 0.024 Uiso 1 1 calc R U . . .
 N50 N 0.25545(10) 0.3418(2) 0.67202(5) 0.0180(3) Uani 1 1 d . . . . .
 N24 N 0.74299(12) 0.4983(2) 0.71062(6) 0.0269(4) Uani 1 1 d . . . . .
 N17 N 0.78423(10) 0.6657(2) 0.78972(5) 0.0219(4) Uani 1 1 d . . . . .
 H17 H 0.818075 0.607755 0.781180 0.026 Uiso 1 1 calc R U . . .
 O63 O 0.10020(12) 0.8607(2) 0.79172(6) 0.0406(5) Uani 1 1 d . . . . .
 O29 O 0.47509(12) 0.5961(2) 0.67099(6) 0.0465(5) Uani 1 1 d . . . . .
 O28 O 0.44413(11) 0.7328(3) 0.72048(7) 0.0472(5) Uani 1 1 d . . . . .
 N58 N 0.38327(11) 0.5331(2) 0.78494(6) 0.0258(4) Uani 1 1 d . . . . .
 O62 O 0.20507(13) 0.8852(2) 0.83491(5) 0.0425(5) Uani 1 1 d . . . . .
 N16 N 0.80264(10) 0.7558(2) 0.82561(5) 0.0212(4) Uani 1 1 d . . . . .
 N27 N 0.49004(12) 0.6656(3) 0.70443(7) 0.0362(5) Uani 1 1 d . . . . .
 N61 N 0.16618(14) 0.8294(2) 0.80343(6) 0.0332(5) Uani 1 1 d . . . . .
 C40 C 0.12885(11) 0.1612(3) 0.55722(6) 0.0182(4) Uani 1 1 d . . . . .
 C52 C 0.26712(12) 0.5115(3) 0.73043(6) 0.0189(4) Uani 1 1 d . . . . .
 C6 C 0.84877(13) 0.9943(3) 0.94329(8) 0.0275(5) Uani 1 1 d . . . . .
 C1 C 0.94155(11) 0.6710(3) 0.91371(6) 0.0217(4) Uani 1 1 d . . . . .
 H1 H 0.979521 0.720367 0.936153 0.026 Uiso 1 1 calc R U . . .
 C57 C 0.30681(13) 0.5759(3) 0.76839(6) 0.0219(4) Uani 1 1 d . . . . .
 C48 C 0.29315(11) 0.2710(2) 0.64921(6) 0.0162(4) Uani 1 1 d . . . . .
 C55 C 0.20054(14) 0.7200(3) 0.77847(7) 0.0255(5) Uani 1 1 d . . . . .
 C18 C 0.71429(12) 0.6676(3) 0.76815(6) 0.0205(4) Uani 1 1 d . . . . .
 C7 C 0.83268(12) 0.8467(3) 0.91303(6) 0.0209(4) Uani 1 1 d . . . . .
 H7 H 0.784784 0.866064 0.893377 0.025 Uiso 1 1 calc R U . . .
 C42 C 0.25668(11) 0.1834(2) 0.61027(6) 0.0151(4) Uani 1 1 d . . . . .
 H42 H 0.245816 0.066642 0.615770 0.018 Uiso 1 1 calc R U . . .
 C37 C 0.21878(12) 0.3939(3) 0.55747(6) 0.0202(4) Uani 1 1 d . . . . .
 C56 C 0.27321(14) 0.6789(3) 0.79170(6) 0.0252(5) Uani 1 1 d . . . . .
 H56 H 0.300475 0.720988 0.816826 0.030 Uiso 1 1 calc R U . . .
 C13 C 1.04171(12) 0.6773(3) 0.86918(7) 0.0247(4) Uani 1 1 d . . . . .
 H13 H 1.019799 0.744254 0.844621 0.030 Uiso 1 1 calc R U . . .
 C53 C 0.19208(13) 0.5590(3) 0.71814(6) 0.0226(4) Uani 1 1 d . . . . .
 H53 H 0.163954 0.519862 0.692907 0.027 Uiso 1 1 calc R U . . .
 C20 C 0.58664(13) 0.7492(3) 0.76337(7) 0.0262(5) Uani 1 1 d . . . . .
 H20 H 0.550170 0.804032 0.774502 0.031 Uiso 1 1 calc R U . . .
 C54 C 0.15923(13) 0.6596(3) 0.74160(7) 0.0256(5) Uani 1 1 d . . . . .
 H54 H 0.108685 0.688343 0.732941 0.031 Uiso 1 1 calc R U . . .
 C23 C 0.69135(13) 0.5872(3) 0.72985(6) 0.0225(4) Uani 1 1 d . . . . .
 C22 C 0.61815(13) 0.5883(3) 0.70896(6) 0.0255(5) Uani 1 1 d . . . . .
 H22 H 0.603846 0.534482 0.683365 0.031 Uiso 1 1 calc R U . . .
 C35 C 0.31761(11) 0.1961(2) 0.58526(6) 0.0162(4) Uani 1 1 d . . . . .
 H35 H 0.311474 0.110270 0.563506 0.019 Uiso 1 1 calc R U . . .
 C41 C 0.18813(11) 0.2699(2) 0.58546(6) 0.0164(4) Uani 1 1 d . . . . .
 H41 H 0.163721 0.332476 0.604618 0.020 Uiso 1 1 calc R U . . .
 C43 C 0.39083(11) 0.1746(3) 0.61648(6) 0.0178(4) Uani 1 1 d . . . . .
 C2 C 0.88458(12) 0.5692(3) 0.93077(7) 0.0256(5) Uani 1 1 d . . . . .
 H2A H 0.861852 0.485233 0.910700 0.031 Uiso 1 1 calc R U . . .
 H2B H 0.908704 0.513459 0.956357 0.031 Uiso 1 1 calc R U . . .
 C47 C 0.46072(11) 0.2408(3) 0.60360(6) 0.0215(4) Uani 1 1 d . . . . .
 H47 H 0.460882 0.363169 0.604605 0.026 Uiso 1 1 calc R U . . .
 C67 C 0.06307(12) 0.1286(3) 0.57691(7) 0.0258(5) Uani 1 1 d . . . . .
 H67A H 0.079595 0.067561 0.602399 0.039 Uiso 1 1 calc R U . . .
 H67B H 0.025983 0.064291 0.558177 0.039 Uiso 1 1 calc R U . . .
 H67C H 0.041412 0.232953 0.582809 0.039 Uiso 1 1 calc R U . . .
 C21 C 0.56703(12) 0.6682(3) 0.72592(7) 0.0260(5) Uani 1 1 d . . . . .
 C65 C 0.47051(13) 0.1835(3) 0.56154(7) 0.0274(5) Uani 1 1 d . . . . .
 H65A H 0.477621 0.064626 0.561910 0.041 Uiso 1 1 calc R U . . .
 H65B H 0.513735 0.237365 0.554874 0.041 Uiso 1 1 calc R U . . .
 H65C H 0.426433 0.211923 0.540921 0.041 Uiso 1 1 calc R U . . .
 C45 C 0.49637(13) 0.0001(3) 0.64653(7) 0.0262(5) Uani 1 1 d . . . . .
 H45A H 0.509378 -0.023183 0.676194 0.031 Uiso 1 1 calc R U . . .
 H45B H 0.520346 -0.082858 0.632108 0.031 Uiso 1 1 calc R U . . .
 C3 C 0.82542(12) 0.6902(3) 0.93900(6) 0.0224(4) Uani 1 1 d . . . . .
 C9 C 0.97743(12) 0.5812(3) 0.88247(6) 0.0224(4) Uani 1 1 d . . . . .
 C49 C 0.37591(11) 0.2704(3) 0.65401(6) 0.0194(4) Uani 1 1 d . . . . .
 H49A H 0.399801 0.215421 0.679755 0.023 Uiso 1 1 calc R U . . .
 H49B H 0.395081 0.383572 0.654274 0.023 Uiso 1 1 calc R U . . .
 C15 C 0.91285(12) 0.5717(3) 0.84432(7) 0.0242(5) Uani 1 1 d . . . . .
 H15A H 0.931459 0.582347 0.818815 0.029 Uiso 1 1 calc R U . . .
 H15B H 0.886004 0.466629 0.843729 0.029 Uiso 1 1 calc R U . . .
 C31 C 1.08710(13) 0.7917(3) 0.90094(7) 0.0290(5) Uani 1 1 d . . . . .
 H31A H 1.055517 0.880215 0.907163 0.043 Uiso 1 1 calc R U . . .
 H31B H 1.127805 0.838202 0.890104 0.043 Uiso 1 1 calc R U . . .
 H31C H 1.107089 0.730008 0.925925 0.043 Uiso 1 1 calc R U . . .
 C39 C 0.10751(13) 0.2683(3) 0.51882(7) 0.0313(5) Uani 1 1 d . . . . .
 H39A H 0.085436 0.201432 0.494685 0.038 Uiso 1 1 calc R U . . .
 H39B H 0.071952 0.354408 0.522622 0.038 Uiso 1 1 calc R U . . .
 C36 C 0.30336(11) 0.3687(3) 0.56667(6) 0.0198(4) Uani 1 1 d . . . . .
 H36A H 0.322399 0.377231 0.541248 0.024 Uiso 1 1 calc R U . . .
 H36B H 0.328140 0.452501 0.586192 0.024 Uiso 1 1 calc R U . . .
 C19 C 0.65867(13) 0.7490(3) 0.78390(7) 0.0236(4) Uani 1 1 d . . . . .
 H19 H 0.671788 0.804600 0.809307 0.028 Uiso 1 1 calc R U . . .
 C11 C 1.05316(14) 0.3748(3) 0.86159(8) 0.0306(5) Uani 1 1 d . . . . .
 H11A H 1.020090 0.337847 0.835991 0.037 Uiso 1 1 calc R U . . .
 H11B H 1.091120 0.289819 0.870745 0.037 Uiso 1 1 calc R U . . .
 C44 C 0.41046(12) -0.0047(3) 0.63081(6) 0.0204(4) Uani 1 1 d . . . . .
 H44 H 0.387661 -0.026726 0.654815 0.025 Uiso 1 1 calc R U . . .
 C10 C 1.00936(13) 0.4097(3) 0.89465(7) 0.0271(5) Uani 1 1 d . . . . .
 H10 H 0.968017 0.329125 0.892174 0.033 Uiso 1 1 calc R U . . .
 C30 C 1.05836(14) 0.3981(3) 0.93736(8) 0.0336(5) Uani 1 1 d . . . . .
 H30A H 1.102453 0.465832 0.938682 0.050 Uiso 1 1 calc R U . . .
 H30B H 1.073100 0.284002 0.943271 0.050 Uiso 1 1 calc R U . . .
 H30C H 1.030963 0.437185 0.957540 0.050 Uiso 1 1 calc R U . . .
 C8 C 0.89194(12) 0.8031(3) 0.88900(6) 0.0204(4) Uani 1 1 d . . . . .
 H8 H 0.921314 0.901757 0.884681 0.024 Uiso 1 1 calc R U . . .
 C14 C 0.86346(12) 0.7140(3) 0.84925(6) 0.0206(4) Uani 1 1 d . . . . .
 C68 C 0.19938(14) 0.5709(3) 0.56590(9) 0.0343(6) Uani 1 1 d . . . . .
 H68A H 0.145679 0.585027 0.558949 0.051 Uiso 1 1 calc R U . . .
 H68B H 0.222356 0.645257 0.549255 0.051 Uiso 1 1 calc R U . . .
 H68C H 0.217684 0.595885 0.594893 0.051 Uiso 1 1 calc R U . . .
 C64 C 0.38562(13) -0.1400(3) 0.59942(7) 0.0266(5) Uani 1 1 d . . . . .
 H64A H 0.331592 -0.141970 0.591856 0.040 Uiso 1 1 calc R U . . .
 H64B H 0.403700 -0.245835 0.611204 0.040 Uiso 1 1 calc R U . . .
 H64C H 0.405649 -0.118841 0.575054 0.040 Uiso 1 1 calc R U . . .
 C12 C 1.08923(14) 0.5402(3) 0.85532(8) 0.0321(5) Uani 1 1 d . . . . .
 H12A H 1.090995 0.554896 0.826193 0.038 Uiso 1 1 calc R U . . .
 H12B H 1.140294 0.544339 0.871744 0.038 Uiso 1 1 calc R U . . .
 C4 C 0.8431(2) 0.7536(4) 0.98327(8) 0.0467(8) Uani 1 1 d . . . . .
 H4AA H 0.813561 0.694710 1.000163 0.056 Uiso 0.779(10) 1 calc R U P A 1
 H4AB H 0.896111 0.739659 0.995666 0.056 Uiso 0.779(10) 1 calc R U P A 1
 H4BC H 0.796562 0.754233 0.993388 0.056 Uiso 0.221(10) 1 calc R U P A 2
 H4BD H 0.876564 0.673843 1.000100 0.056 Uiso 0.221(10) 1 calc R U P A 2
 C33 C 0.92715(16) 1.0564(4) 0.95173(9) 0.0454(7) Uani 1 1 d . . . . .
 H33A H 0.960665 0.968614 0.963955 0.068 Uiso 1 1 calc R U . . .
 H33B H 0.931902 1.149210 0.970643 0.068 Uiso 1 1 calc R U . . .
 H33C H 0.939807 1.091629 0.926082 0.068 Uiso 1 1 calc R U . . .
 C34 C 0.74894(14) 0.6150(3) 0.92794(9) 0.0358(6) Uani 1 1 d . . . . .
 H34A H 0.712567 0.693197 0.933976 0.054 Uiso 1 1 calc R U . . .
 H34B H 0.747633 0.515015 0.943940 0.054 Uiso 1 1 calc R U . . .
 H34C H 0.737216 0.588252 0.898757 0.054 Uiso 1 1 calc R U . . .
 C46 C 0.52212(12) 0.1734(3) 0.63778(7) 0.0255(5) Uani 1 1 d . . . . .
 H46A H 0.528266 0.242934 0.662485 0.031 Uiso 1 1 calc R U . . .
 H46B H 0.569656 0.168827 0.628786 0.031 Uiso 1 1 calc R U . . .
 C38 C 0.18076(14) 0.3437(4) 0.51392(7) 0.0342(6) Uani 1 1 d . . . . .
 H38A H 0.172257 0.440033 0.495600 0.041 Uiso 1 1 calc R U . . .
 H38B H 0.210926 0.262718 0.502670 0.041 Uiso 1 1 calc R U . . .
 C66 C 0.15805(13) -0.0044(3) 0.54609(8) 0.0318(5) Uani 1 1 d . . . . .
 H66A H 0.200008 0.013198 0.533006 0.048 Uiso 1 1 calc R U . . .
 H66B H 0.118839 -0.062596 0.527204 0.048 Uiso 1 1 calc R U . . .
 H66C H 0.173994 -0.069759 0.570921 0.048 Uiso 1 1 calc R U . . .
 C32 C 0.8018(2) 1.1423(4) 0.92282(12) 0.0350(12) Uani 0.769(10) 1 d . . P A 1
 H32A H 0.818012 1.173544 0.897849 0.053 Uiso 0.769(10) 1 calc R U P A 1
 H32B H 0.808330 1.235126 0.941789 0.053 Uiso 0.769(10) 1 calc R U P A 1
 H32C H 0.749589 1.111157 0.915991 0.053 Uiso 0.769(10) 1 calc R U P A 1
 C5 C 0.8227(2) 0.9312(4) 0.97972(10) 0.0324(11) Uani 0.779(10) 1 d . . P A 1
 H5A H 0.768615 0.944729 0.975958 0.039 Uiso 0.779(10) 1 calc R U P A 1
 H5B H 0.846967 0.991074 1.004647 0.039 Uiso 0.779(10) 1 calc R U P A 1
 C5A C 0.8718(7) 0.8928(12) 0.9896(3) 0.018(3) Uani 0.221(10) 1 d . . P A 2
 H5AA H 0.926077 0.883752 0.998571 0.021 Uiso 0.221(10) 1 calc R U P A 2
 H5AB H 0.852110 0.951559 1.010808 0.021 Uiso 0.221(10) 1 calc R U P A 2
 C32A C 0.7866(6) 1.1035(13) 0.9498(4) 0.030(4) Uani 0.231(10) 1 d . . P A 2
 H32D H 0.761308 1.149639 0.923508 0.045 Uiso 0.231(10) 1 calc R U P A 2
 H32E H 0.806523 1.192517 0.968479 0.045 Uiso 0.231(10) 1 calc R U P A 2
 H32F H 0.751450 1.039372 0.961502 0.045 Uiso 0.231(10) 1 calc R U P A 2


_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
 O26 N24 1.241(3) . ?
 O60 N58 1.242(3) . ?
 O25 N24 1.225(3) . ?
 O59 N58 1.225(3) . ?
 N51 H51 0.8800 . ?
 N51 N50 1.389(2) . ?
 N51 C52 1.342(3) . ?
 N50 C48 1.277(3) . ?
 N24 C23 1.455(3) . ?
 N17 H17 0.8800 . ?
 N17 N16 1.389(3) . ?
 N17 C18 1.345(3) . ?
 O63 N61 1.230(3) . ?
 O29 N27 1.234(3) . ?
 O28 N27 1.227(3) . ?
 N58 C57 1.451(3) . ?
 O62 N61 1.232(3) . ?
 N16 C14 1.280(3) . ?
 N27 C21 1.457(3) . ?
 N61 C55 1.458(3) . ?
 C40 C41 1.566(3) . ?
 C40 C67 1.527(3) . ?
 C40 C39 1.537(3) . ?
 C40 C66 1.532(3) . ?
 C52 C57 1.428(3) . ?
 C52 C53 1.419(3) . ?
 C6 C7 1.563(3) . ?
 C6 C33 1.508(4) . ?
 C6 C32 1.561(4) . ?
 C6 C5 1.495(4) . ?
 C6 C5A 1.730(10) . ?
 C6 C32A 1.509(11) . ?
 C1 H1 1.0000 . ?
 C1 C2 1.545(3) . ?
 C1 C9 1.538(3) . ?
 C1 C8 1.541(3) . ?
 C57 C56 1.382(3) . ?
 C48 C42 1.516(3) . ?
 C48 C49 1.508(3) . ?
 C55 C56 1.368(4) . ?
 C55 C54 1.399(3) . ?
 C18 C23 1.424(3) . ?
 C18 C19 1.418(3) . ?
 C7 H7 1.0000 . ?
 C7 C3 1.568(3) . ?
 C7 C8 1.534(3) . ?
 C42 H42 1.0000 . ?
 C42 C35 1.545(3) . ?
 C42 C41 1.536(3) . ?
 C37 C41 1.566(3) . ?
 C37 C36 1.546(3) . ?
 C37 C68 1.530(3) . ?
 C37 C38 1.536(3) . ?
 C56 H56 0.9500 . ?
 C13 H13 1.0000 . ?
 C13 C9 1.567(3) . ?
 C13 C31 1.528(3) . ?
 C13 C12 1.554(3) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.365(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.397(3) . ?
 C20 C19 1.367(3) . ?
 C54 H54 0.9500 . ?
 C23 C22 1.389(3) . ?
 C22 H22 0.9500 . ?
 C22 C21 1.368(4) . ?
 C35 H35 1.0000 . ?
 C35 C43 1.539(3) . ?
 C35 C36 1.542(3) . ?
 C41 H41 1.0000 . ?
 C43 C47 1.547(3) . ?
 C43 C49 1.554(3) . ?
 C43 C44 1.560(3) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.544(3) . ?
 C47 H47 1.0000 . ?
 C47 C65 1.530(3) . ?
 C47 C46 1.536(3) . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C44 1.569(3) . ?
 C45 C46 1.542(3) . ?
 C3 C4 1.539(3) . ?
 C3 C34 1.518(3) . ?
 C9 C15 1.558(3) . ?
 C9 C10 1.542(3) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C14 1.510(3) . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C38 1.530(3) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C19 H19 0.9500 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C10 1.531(3) . ?
 C11 C12 1.541(4) . ?
 C44 H44 1.0000 . ?
 C44 C64 1.528(3) . ?
 C10 H10 1.0000 . ?
 C10 C30 1.527(3) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C8 H8 1.0000 . ?
 C8 C14 1.512(3) . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C4 H4AA 0.9900 . ?
 C4 H4AB 0.9900 . ?
 C4 H4BC 0.9900 . ?
 C4 H4BD 0.9900 . ?
 C4 C5 1.497(5) . ?
 C4 C5A 1.254(10) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5A H5AA 0.9900 . ?
 C5A H5AB 0.9900 . ?
 C32A H32D 0.9800 . ?
 C32A H32E 0.9800 . ?
 C32A H32F 0.9800 . ?

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
 N50 N51 H51 119.8 . . ?
 C52 N51 H51 119.8 . . ?
 C52 N51 N50 120.41(18) . . ?
 C48 N50 N51 113.80(17) . . ?
 O26 N24 C23 118.64(19) . . ?
 O25 N24 O26 122.8(2) . . ?
 O25 N24 C23 118.6(2) . . ?
 N16 N17 H17 120.3 . . ?
 C18 N17 H17 120.3 . . ?
 C18 N17 N16 119.46(18) . . ?
 O60 N58 C57 118.99(18) . . ?
 O59 N58 O60 122.5(2) . . ?
 O59 N58 C57 118.5(2) . . ?
 C14 N16 N17 114.66(18) . . ?
 O29 N27 C21 117.7(2) . . ?
 O28 N27 O29 124.0(2) . . ?
 O28 N27 C21 118.3(2) . . ?
 O63 N61 O62 124.0(2) . . ?
 O63 N61 C55 118.0(2) . . ?
 O62 N61 C55 118.0(2) . . ?
 C67 C40 C41 111.15(16) . . ?
 C67 C40 C39 111.87(18) . . ?
 C67 C40 C66 107.83(19) . . ?
 C39 C40 C41 101.93(17) . . ?
 C66 C40 C41 114.12(17) . . ?
 C66 C40 C39 109.95(19) . . ?
 N51 C52 C57 122.8(2) . . ?
 N51 C52 C53 120.61(19) . . ?
 C53 C52 C57 116.56(19) . . ?
 C7 C6 C5A 100.8(3) . . ?
 C33 C6 C7 115.2(2) . . ?
 C33 C6 C32 104.4(3) . . ?
 C33 C6 C5A 87.0(4) . . ?
 C33 C6 C32A 120.6(5) . . ?
 C32 C6 C7 107.5(2) . . ?
 C5 C6 C7 102.3(2) . . ?
 C5 C6 C33 115.3(3) . . ?
 C5 C6 C32 112.3(3) . . ?
 C32A C6 C7 120.1(5) . . ?
 C32A C6 C5A 101.9(6) . . ?
 C2 C1 H1 111.5 . . ?
 C9 C1 H1 111.5 . . ?
 C9 C1 C2 114.94(19) . . ?
 C9 C1 C8 105.27(16) . . ?
 C8 C1 H1 111.5 . . ?
 C8 C1 C2 101.45(17) . . ?
 C52 C57 N58 122.0(2) . . ?
 C56 C57 N58 116.80(19) . . ?
 C56 C57 C52 121.2(2) . . ?
 N50 C48 C42 121.81(18) . . ?
 N50 C48 C49 127.61(18) . . ?
 C49 C48 C42 110.44(16) . . ?
 C56 C55 N61 118.9(2) . . ?
 C56 C55 C54 121.2(2) . . ?
 C54 C55 N61 119.9(2) . . ?
 N17 C18 C23 123.4(2) . . ?
 N17 C18 C19 119.97(19) . . ?
 C19 C18 C23 116.6(2) . . ?
 C6 C7 H7 109.0 . . ?
 C6 C7 C3 107.24(17) . . ?
 C3 C7 H7 109.0 . . ?
 C8 C7 C6 117.33(18) . . ?
 C8 C7 H7 109.0 . . ?
 C8 C7 C3 104.86(17) . . ?
 C48 C42 H42 111.3 . . ?
 C48 C42 C35 100.97(15) . . ?
 C48 C42 C41 114.61(16) . . ?
 C35 C42 H42 111.3 . . ?
 C41 C42 H42 111.3 . . ?
 C41 C42 C35 106.97(15) . . ?
 C36 C37 C41 105.95(16) . . ?
 C68 C37 C41 111.86(18) . . ?
 C68 C37 C36 110.90(18) . . ?
 C68 C37 C38 110.4(2) . . ?
 C38 C37 C41 104.09(17) . . ?
 C38 C37 C36 113.36(19) . . ?
 C57 C56 H56 120.1 . . ?
 C55 C56 C57 119.8(2) . . ?
 C55 C56 H56 120.1 . . ?
 C9 C13 H13 107.8 . . ?
 C31 C13 H13 107.8 . . ?
 C31 C13 C9 116.65(18) . . ?
 C31 C13 C12 112.62(19) . . ?
 C12 C13 H13 107.8 . . ?
 C12 C13 C9 103.69(19) . . ?
 C52 C53 H53 119.1 . . ?
 C54 C53 C52 121.8(2) . . ?
 C54 C53 H53 119.1 . . ?
 C21 C20 H20 120.2 . . ?
 C19 C20 H20 120.2 . . ?
 C19 C20 C21 119.5(2) . . ?
 C55 C54 H54 120.2 . . ?
 C53 C54 C55 119.5(2) . . ?
 C53 C54 H54 120.2 . . ?
 C18 C23 N24 122.0(2) . . ?
 C22 C23 N24 116.3(2) . . ?
 C22 C23 C18 121.7(2) . . ?
 C23 C22 H22 120.6 . . ?
 C21 C22 C23 118.8(2) . . ?
 C21 C22 H22 120.6 . . ?
 C42 C35 H35 111.3 . . ?
 C43 C35 C42 105.35(15) . . ?
 C43 C35 H35 111.3 . . ?
 C43 C35 C36 115.48(17) . . ?
 C36 C35 C42 101.40(15) . . ?
 C36 C35 H35 111.3 . . ?
 C40 C41 C37 107.60(16) . . ?
 C40 C41 H41 108.8 . . ?
 C42 C41 C40 117.48(16) . . ?
 C42 C41 C37 104.97(16) . . ?
 C42 C41 H41 108.8 . . ?
 C37 C41 H41 108.8 . . ?
 C35 C43 C47 116.17(17) . . ?
 C35 C43 C49 102.15(16) . . ?
 C35 C43 C44 115.54(17) . . ?
 C47 C43 C49 110.60(17) . . ?
 C47 C43 C44 105.02(16) . . ?
 C49 C43 C44 107.08(16) . . ?
 C1 C2 H2A 110.4 . . ?
 C1 C2 H2B 110.4 . . ?
 H2A C2 H2B 108.6 . . ?
 C3 C2 C1 106.72(18) . . ?
 C3 C2 H2A 110.4 . . ?
 C3 C2 H2B 110.4 . . ?
 C43 C47 H47 109.7 . . ?
 C65 C47 C43 114.72(18) . . ?
 C65 C47 H47 109.7 . . ?
 C65 C47 C46 111.30(18) . . ?
 C46 C47 C43 101.49(16) . . ?
 C46 C47 H47 109.7 . . ?
 C40 C67 H67A 109.5 . . ?
 C40 C67 H67B 109.5 . . ?
 C40 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C20 C21 N27 119.5(2) . . ?
 C22 C21 N27 118.7(2) . . ?
 C22 C21 C20 121.8(2) . . ?
 C47 C65 H65A 109.5 . . ?
 C47 C65 H65B 109.5 . . ?
 C47 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 H45A C45 H45B 108.6 . . ?
 C44 C45 H45A 110.3 . . ?
 C44 C45 H45B 110.3 . . ?
 C46 C45 H45A 110.3 . . ?
 C46 C45 H45B 110.3 . . ?
 C46 C45 C44 106.97(18) . . ?
 C2 C3 C7 106.02(17) . . ?
 C4 C3 C7 103.57(19) . . ?
 C4 C3 C2 111.9(2) . . ?
 C34 C3 C7 112.31(19) . . ?
 C34 C3 C2 111.04(19) . . ?
 C34 C3 C4 111.7(2) . . ?
 C1 C9 C13 114.68(18) . . ?
 C1 C9 C15 102.35(17) . . ?
 C1 C9 C10 116.74(18) . . ?
 C15 C9 C13 106.92(17) . . ?
 C10 C9 C13 104.93(18) . . ?
 C10 C9 C15 110.93(18) . . ?
 C48 C49 C43 105.42(16) . . ?
 C48 C49 H49A 110.7 . . ?
 C48 C49 H49B 110.7 . . ?
 C43 C49 H49A 110.7 . . ?
 C43 C49 H49B 110.7 . . ?
 H49A C49 H49B 108.8 . . ?
 C9 C15 H15A 110.8 . . ?
 C9 C15 H15B 110.8 . . ?
 H15A C15 H15B 108.9 . . ?
 C14 C15 C9 104.52(18) . . ?
 C14 C15 H15A 110.8 . . ?
 C14 C15 H15B 110.8 . . ?
 C13 C31 H31A 109.5 . . ?
 C13 C31 H31B 109.5 . . ?
 C13 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C40 C39 H39A 111.0 . . ?
 C40 C39 H39B 111.0 . . ?
 H39A C39 H39B 109.0 . . ?
 C38 C39 C40 103.94(18) . . ?
 C38 C39 H39A 111.0 . . ?
 C38 C39 H39B 111.0 . . ?
 C37 C36 H36A 110.4 . . ?
 C37 C36 H36B 110.4 . . ?
 C35 C36 C37 106.41(16) . . ?
 C35 C36 H36A 110.4 . . ?
 C35 C36 H36B 110.4 . . ?
 H36A C36 H36B 108.6 . . ?
 C18 C19 H19 119.2 . . ?
 C20 C19 C18 121.5(2) . . ?
 C20 C19 H19 119.2 . . ?
 H11A C11 H11B 108.9 . . ?
 C10 C11 H11A 110.9 . . ?
 C10 C11 H11B 110.9 . . ?
 C10 C11 C12 104.3(2) . . ?
 C12 C11 H11A 110.9 . . ?
 C12 C11 H11B 110.9 . . ?
 C43 C44 C45 103.55(17) . . ?
 C43 C44 H44 107.8 . . ?
 C45 C44 H44 107.8 . . ?
 C64 C44 C43 116.78(17) . . ?
 C64 C44 C45 112.72(18) . . ?
 C64 C44 H44 107.8 . . ?
 C9 C10 H10 109.3 . . ?
 C11 C10 C9 102.13(19) . . ?
 C11 C10 H10 109.3 . . ?
 C30 C10 C9 115.0(2) . . ?
 C30 C10 C11 111.4(2) . . ?
 C30 C10 H10 109.3 . . ?
 C10 C30 H30A 109.5 . . ?
 C10 C30 H30B 109.5 . . ?
 C10 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C1 C8 H8 111.1 . . ?
 C7 C8 C1 107.06(17) . . ?
 C7 C8 H8 111.1 . . ?
 C14 C8 C1 101.16(17) . . ?
 C14 C8 C7 114.70(18) . . ?
 C14 C8 H8 111.1 . . ?
 N16 C14 C15 127.8(2) . . ?
 N16 C14 C8 121.0(2) . . ?
 C15 C14 C8 111.09(18) . . ?
 C37 C68 H68A 109.5 . . ?
 C37 C68 H68B 109.5 . . ?
 C37 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C44 C64 H64A 109.5 . . ?
 C44 C64 H64B 109.5 . . ?
 C44 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C13 C12 H12A 110.2 . . ?
 C13 C12 H12B 110.2 . . ?
 C11 C12 C13 107.55(19) . . ?
 C11 C12 H12A 110.2 . . ?
 C11 C12 H12B 110.2 . . ?
 H12A C12 H12B 108.5 . . ?
 C3 C4 H4AA 110.9 . . ?
 C3 C4 H4AB 110.9 . . ?
 C3 C4 H4BC 107.9 . . ?
 C3 C4 H4BD 107.9 . . ?
 H4AA C4 H4AB 108.9 . . ?
 H4BC C4 H4BD 107.2 . . ?
 C5 C4 C3 104.5(2) . . ?
 C5 C4 H4AA 110.9 . . ?
 C5 C4 H4AB 110.9 . . ?
 C5A C4 C3 117.6(4) . . ?
 C5A C4 H4BC 107.9 . . ?
 C5A C4 H4BD 107.9 . . ?
 C6 C33 H33A 109.5 . . ?
 C6 C33 H33B 109.5 . . ?
 C6 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C3 C34 H34A 109.5 . . ?
 C3 C34 H34B 109.5 . . ?
 C3 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C47 C46 C45 105.10(18) . . ?
 C47 C46 H46A 110.7 . . ?
 C47 C46 H46B 110.7 . . ?
 C45 C46 H46A 110.7 . . ?
 C45 C46 H46B 110.7 . . ?
 H46A C46 H46B 108.8 . . ?
 C37 C38 H38A 110.9 . . ?
 C37 C38 H38B 110.9 . . ?
 C39 C38 C37 104.21(19) . . ?
 C39 C38 H38A 110.9 . . ?
 C39 C38 H38B 110.9 . . ?
 H38A C38 H38B 108.9 . . ?
 C40 C66 H66A 109.5 . . ?
 C40 C66 H66B 109.5 . . ?
 C40 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C6 C32 H32A 109.5 . . ?
 C6 C32 H32B 109.5 . . ?
 C6 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C6 C5 C4 106.3(3) . . ?
 C6 C5 H5A 110.5 . . ?
 C6 C5 H5B 110.5 . . ?
 C4 C5 H5A 110.5 . . ?
 C4 C5 H5B 110.5 . . ?
 H5A C5 H5B 108.7 . . ?
 C6 C5A H5AA 110.6 . . ?
 C6 C5A H5AB 110.6 . . ?
 C4 C5A C6 105.6(6) . . ?
 C4 C5A H5AA 110.6 . . ?
 C4 C5A H5AB 110.6 . . ?
 H5AA C5A H5AB 108.8 . . ?
 C6 C32A H32D 109.5 . . ?
 C6 C32A H32E 109.5 . . ?
 C6 C32A H32F 109.5 . . ?
 H32D C32A H32E 109.5 . . ?
 H32D C32A H32F 109.5 . . ?
 H32E C32A H32F 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
 O26 N24 C23 C18 -3.3(3) . . . . ?
 O26 N24 C23 C22 177.3(2) . . . . ?
 O60 N58 C57 C52 -5.0(3) . . . . ?
 O60 N58 C57 C56 173.3(2) . . . . ?
 O25 N24 C23 C18 177.06(19) . . . . ?
 O25 N24 C23 C22 -2.4(3) . . . . ?
 O59 N58 C57 C52 176.3(2) . . . . ?
 O59 N58 C57 C56 -5.5(3) . . . . ?
 N51 N50 C48 C42 178.54(17) . . . . ?
 N51 N50 C48 C49 -6.2(3) . . . . ?
 N51 C52 C57 N58 -2.4(3) . . . . ?
 N51 C52 C57 C56 179.5(2) . . . . ?
 N51 C52 C53 C54 179.8(2) . . . . ?
 N50 N51 C52 C57 174.41(19) . . . . ?
 N50 N51 C52 C53 -6.2(3) . . . . ?
 N50 C48 C42 C35 153.77(19) . . . . ?
 N50 C48 C42 C41 39.2(3) . . . . ?
 N50 C48 C49 C43 -176.8(2) . . . . ?
 N24 C23 C22 C21 179.12(19) . . . . ?
 N17 N16 C14 C15 -5.7(3) . . . . ?
 N17 N16 C14 C8 178.55(17) . . . . ?
 N17 C18 C23 N24 -1.2(3) . . . . ?
 N17 C18 C23 C22 178.2(2) . . . . ?
 N17 C18 C19 C20 -178.0(2) . . . . ?
 O63 N61 C55 C56 -177.6(2) . . . . ?
 O63 N61 C55 C54 2.6(3) . . . . ?
 O29 N27 C21 C20 178.4(2) . . . . ?
 O29 N27 C21 C22 -2.7(3) . . . . ?
 O28 N27 C21 C20 -1.4(3) . . . . ?
 O28 N27 C21 C22 177.6(2) . . . . ?
 N58 C57 C56 C55 -177.98(19) . . . . ?
 O62 N61 C55 C56 2.5(3) . . . . ?
 O62 N61 C55 C54 -177.2(2) . . . . ?
 N16 N17 C18 C23 176.05(19) . . . . ?
 N16 N17 C18 C19 -5.7(3) . . . . ?
 N61 C55 C56 C57 -179.7(2) . . . . ?
 N61 C55 C54 C53 179.1(2) . . . . ?
 C40 C39 C38 C37 -43.1(3) . . . . ?
 C52 N51 N50 C48 169.85(19) . . . . ?
 C52 C57 C56 C55 0.3(3) . . . . ?
 C52 C53 C54 C55 1.0(3) . . . . ?
 C6 C7 C3 C2 -121.71(19) . . . . ?
 C6 C7 C3 C4 -3.8(3) . . . . ?
 C6 C7 C3 C34 116.9(2) . . . . ?
 C6 C7 C8 C1 93.2(2) . . . . ?
 C6 C7 C8 C14 -155.49(19) . . . . ?
 C1 C2 C3 C7 19.3(2) . . . . ?
 C1 C2 C3 C4 -92.9(2) . . . . ?
 C1 C2 C3 C34 141.6(2) . . . . ?
 C1 C9 C15 C14 25.5(2) . . . . ?
 C1 C9 C10 C11 -168.83(19) . . . . ?
 C1 C9 C10 C30 -48.1(3) . . . . ?
 C1 C8 C14 N16 155.88(19) . . . . ?
 C1 C8 C14 C15 -20.5(2) . . . . ?
 C57 C52 C53 C54 -0.8(3) . . . . ?
 C48 C42 C35 C43 37.54(19) . . . . ?
 C48 C42 C35 C36 -83.15(17) . . . . ?
 C48 C42 C41 C40 -153.84(16) . . . . ?
 C48 C42 C41 C37 86.69(19) . . . . ?
 C18 N17 N16 C14 162.34(19) . . . . ?
 C18 C23 C22 C21 -0.3(3) . . . . ?
 C7 C6 C5 C4 37.4(3) . . . . ?
 C7 C6 C5A C4 -22.4(7) . . . . ?
 C7 C3 C4 C5 26.4(3) . . . . ?
 C7 C3 C4 C5A -13.6(7) . . . . ?
 C7 C8 C14 N16 41.1(3) . . . . ?
 C7 C8 C14 C15 -135.37(19) . . . . ?
 C42 C48 C49 C43 -1.1(2) . . . . ?
 C42 C35 C43 C47 -159.18(17) . . . . ?
 C42 C35 C43 C49 -38.72(19) . . . . ?
 C42 C35 C43 C44 77.1(2) . . . . ?
 C42 C35 C36 C37 -35.54(19) . . . . ?
 C56 C55 C54 C53 -0.6(3) . . . . ?
 C13 C9 C15 C14 -95.4(2) . . . . ?
 C13 C9 C10 C11 -40.6(2) . . . . ?
 C13 C9 C10 C30 80.1(2) . . . . ?
 C53 C52 C57 N58 178.25(19) . . . . ?
 C53 C52 C57 C56 0.1(3) . . . . ?
 C54 C55 C56 C57 0.0(3) . . . . ?
 C23 C18 C19 C20 0.4(3) . . . . ?
 C23 C22 C21 N27 -178.5(2) . . . . ?
 C23 C22 C21 C20 0.4(3) . . . . ?
 C35 C42 C41 C40 95.14(19) . . . . ?
 C35 C42 C41 C37 -24.3(2) . . . . ?
 C35 C43 C47 C65 -50.7(3) . . . . ?
 C35 C43 C47 C46 -170.80(18) . . . . ?
 C35 C43 C49 C48 24.1(2) . . . . ?
 C35 C43 C44 C45 157.71(17) . . . . ?
 C35 C43 C44 C64 33.2(3) . . . . ?
 C41 C40 C39 C38 39.0(2) . . . . ?
 C41 C42 C35 C43 157.71(16) . . . . ?
 C41 C42 C35 C36 37.02(19) . . . . ?
 C41 C37 C36 C35 21.4(2) . . . . ?
 C41 C37 C38 C39 28.6(3) . . . . ?
 C43 C35 C36 C37 -148.82(17) . . . . ?
 C43 C47 C46 C45 38.8(2) . . . . ?
 C2 C1 C9 C13 -173.12(18) . . . . ?
 C2 C1 C9 C15 71.5(2) . . . . ?
 C2 C1 C9 C10 -49.8(3) . . . . ?
 C2 C1 C8 C7 37.0(2) . . . . ?
 C2 C1 C8 C14 -83.35(19) . . . . ?
 C2 C3 C4 C5 140.1(3) . . . . ?
 C2 C3 C4 C5A 100.2(7) . . . . ?
 C47 C43 C49 C48 148.36(17) . . . . ?
 C47 C43 C44 C45 28.3(2) . . . . ?
 C47 C43 C44 C64 -96.2(2) . . . . ?
 C67 C40 C41 C42 101.5(2) . . . . ?
 C67 C40 C41 C37 -140.46(18) . . . . ?
 C67 C40 C39 C38 157.8(2) . . . . ?
 C21 C20 C19 C18 -0.3(3) . . . . ?
 C65 C47 C46 C45 -83.7(2) . . . . ?
 C3 C7 C8 C1 -25.7(2) . . . . ?
 C3 C7 C8 C14 85.7(2) . . . . ?
 C3 C4 C5 C6 -41.1(4) . . . . ?
 C3 C4 C5A C6 22.6(9) . . . . ?
 C9 C1 C2 C3 -147.24(18) . . . . ?
 C9 C1 C8 C7 157.13(17) . . . . ?
 C9 C1 C8 C14 36.7(2) . . . . ?
 C9 C13 C12 C11 -1.1(2) . . . . ?
 C9 C15 C14 N16 -179.2(2) . . . . ?
 C9 C15 C14 C8 -3.0(2) . . . . ?
 C49 C48 C42 C35 -22.2(2) . . . . ?
 C49 C48 C42 C41 -136.77(17) . . . . ?
 C49 C43 C47 C65 -166.49(18) . . . . ?
 C49 C43 C47 C46 73.4(2) . . . . ?
 C49 C43 C44 C45 -89.28(19) . . . . ?
 C49 C43 C44 C64 146.20(19) . . . . ?
 C15 C9 C10 C11 74.5(2) . . . . ?
 C15 C9 C10 C30 -164.75(19) . . . . ?
 C31 C13 C9 C1 30.7(3) . . . . ?
 C31 C13 C9 C15 143.3(2) . . . . ?
 C31 C13 C9 C10 -98.8(2) . . . . ?
 C31 C13 C12 C11 125.9(2) . . . . ?
 C39 C40 C41 C42 -139.19(18) . . . . ?
 C39 C40 C41 C37 -21.1(2) . . . . ?
 C36 C37 C41 C40 -124.17(17) . . . . ?
 C36 C37 C41 C42 1.7(2) . . . . ?
 C36 C37 C38 C39 143.2(2) . . . . ?
 C36 C35 C43 C47 -48.2(2) . . . . ?
 C36 C35 C43 C49 72.2(2) . . . . ?
 C36 C35 C43 C44 -171.92(17) . . . . ?
 C19 C18 C23 N24 -179.48(19) . . . . ?
 C19 C18 C23 C22 -0.1(3) . . . . ?
 C19 C20 C21 N27 178.8(2) . . . . ?
 C19 C20 C21 C22 -0.1(3) . . . . ?
 C44 C43 C47 C65 78.3(2) . . . . ?
 C44 C43 C47 C46 -41.8(2) . . . . ?
 C44 C43 C49 C48 -97.74(18) . . . . ?
 C44 C45 C46 C47 -21.8(2) . . . . ?
 C10 C9 C15 C14 150.72(18) . . . . ?
 C10 C11 C12 C13 -24.0(2) . . . . ?
 C8 C1 C2 C3 -34.3(2) . . . . ?
 C8 C1 C9 C13 76.2(2) . . . . ?
 C8 C1 C9 C15 -39.2(2) . . . . ?
 C8 C1 C9 C10 -160.53(18) . . . . ?
 C8 C7 C3 C2 3.7(2) . . . . ?
 C8 C7 C3 C4 121.6(2) . . . . ?
 C8 C7 C3 C34 -117.7(2) . . . . ?
 C68 C37 C41 C40 114.9(2) . . . . ?
 C68 C37 C41 C42 -119.25(19) . . . . ?
 C68 C37 C36 C35 143.03(19) . . . . ?
 C68 C37 C38 C39 -91.7(2) . . . . ?
 C12 C13 C9 C1 155.07(18) . . . . ?
 C12 C13 C9 C15 -92.2(2) . . . . ?
 C12 C13 C9 C10 25.6(2) . . . . ?
 C12 C11 C10 C9 39.5(2) . . . . ?
 C12 C11 C10 C30 -83.8(2) . . . . ?
 C33 C6 C7 C3 105.8(2) . . . . ?
 C33 C6 C7 C8 -11.7(3) . . . . ?
 C33 C6 C5 C4 -88.3(3) . . . . ?
 C33 C6 C5A C4 -137.5(7) . . . . ?
 C34 C3 C4 C5 -94.7(3) . . . . ?
 C34 C3 C4 C5A -134.7(7) . . . . ?
 C46 C45 C44 C43 -4.1(2) . . . . ?
 C46 C45 C44 C64 123.1(2) . . . . ?
 C38 C37 C41 C40 -4.4(2) . . . . ?
 C38 C37 C41 C42 121.50(19) . . . . ?
 C38 C37 C36 C35 -92.1(2) . . . . ?
 C66 C40 C41 C42 -20.7(3) . . . . ?
 C66 C40 C41 C37 97.3(2) . . . . ?
 C66 C40 C39 C38 -82.4(2) . . . . ?
 C32 C6 C7 C3 -138.3(2) . . . . ?
 C32 C6 C7 C8 104.1(3) . . . . ?
 C32 C6 C5 C4 152.3(3) . . . . ?
 C5 C6 C7 C3 -20.0(3) . . . . ?
 C5 C6 C7 C8 -137.5(2) . . . . ?
 C5A C6 C7 C3 14.1(4) . . . . ?
 C5A C6 C7 C8 -103.5(4) . . . . ?
 C32A C6 C7 C3 -96.7(6) . . . . ?
 C32A C6 C7 C8 145.8(6) . . . . ?
 C32A C6 C5A C4 101.9(8) . . . . ?

_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  1.665
_oxdiff_exptl_absorpt_empirical_full_min  0.445
