data_re2_autored
_audit_creation_date               2025-12-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number       '2019/3'
_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           'C20 H14 Mn2 O6'
_chemical_formula_sum              'C20 H14 Mn2 O6'
_chemical_formula_weight           460.19
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
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'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn' 'Mn' 0.3368 0.7283 '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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     6.55140(10)
_cell_length_b                     13.1607(2)
_cell_length_c                     21.9606(3)
_cell_angle_alpha                  90
_cell_angle_beta                   92.8500(10)
_cell_angle_gamma                  90
_cell_volume                       1891.12(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      23208
_cell_measurement_temperature      123.15
_cell_measurement_theta_max        29.4010
_cell_measurement_theta_min        2.4110
_shelx_estimated_absorpt_T_max     0.821
_shelx_estimated_absorpt_T_min     0.771
_exptl_absorpt_coefficient_mu      1.369
_exptl_absorpt_correction_T_max    0.821
_exptl_absorpt_correction_T_min    0.771
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.616
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               928
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0203
_diffrn_reflns_av_unetI/netI       0.0156
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              38497
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.362
_diffrn_reflns_theta_min           2.417
_diffrn_ambient_temperature        123.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating Anode X-ray tube'
_reflns_Friedel_coverage           0.911
_reflns_Friedel_fraction_full      0.999
_reflns_Friedel_fraction_max       0.997
_reflns_number_gt                  7574
_reflns_number_total               7717
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.189
_refine_diff_density_min           -0.175
_refine_diff_density_rms           0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 3546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.010(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       509
_refine_ls_number_reflns           7717
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0170
_refine_ls_R_factor_gt             0.0166
_refine_ls_restrained_S_all        1.044
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0236P)²+0.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0417
_refine_ls_wR_factor_ref           0.0420
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C30(H30), C23(H23), C24(H24), C34(H34), C13(H13), C25(H25),
 C31(H31), C5(H5), C3(H3), C10(H10), C29(H29), C11(H11), C14(H14), C33(H33)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C)
;
_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
 Mn1 Mn 0.61204(4) 0.40192(2) 0.99949(2) 0.01603(7) Uani 1 1 d . . . . .
 Mn3 Mn 0.49336(5) 0.39844(2) 0.51088(2) 0.01825(7) Uani 1 1 d . . . . .
 Mn2 Mn 0.74133(5) 0.56876(2) 0.74112(2) 0.01911(7) Uani 1 1 d . . . . .
 Mn4 Mn 0.34671(5) 0.57263(2) 0.24498(2) 0.01825(7) Uani 1 1 d . . . . .
 O5 O 0.4492(3) 0.58745(15) 0.83834(8) 0.0346(4) Uani 1 1 d . . . . .
 O4 O 0.6110(3) 0.36354(14) 0.70228(8) 0.0346(4) Uani 1 1 d . . . . .
 O3 O 0.3335(3) 0.27472(14) 1.06813(8) 0.0351(4) Uani 1 1 d . . . . .
 O10 O 0.0361(3) 0.41513(14) 0.22037(9) 0.0363(4) Uani 1 1 d . . . . .
 O9 O 0.2840(3) 0.27511(14) 0.60079(8) 0.0347(4) Uani 1 1 d . . . . .
 O6 O 0.4779(3) 0.67853(14) 0.65069(8) 0.0364(4) Uani 1 1 d . . . . .
 O1 O 0.3705(3) 0.58958(13) 1.00752(9) 0.0384(4) Uani 1 1 d . . . . .
 O8 O 0.2061(3) 0.34575(15) 0.40800(8) 0.0368(4) Uani 1 1 d . . . . .
 O12 O 0.1098(3) 0.72559(14) 0.17424(8) 0.0397(5) Uani 1 1 d . . . . .
 O11 O 0.1902(3) 0.63070(18) 0.36374(9) 0.0500(5) Uani 1 1 d . . . . .
 O2 O 0.4134(3) 0.34375(15) 0.88153(9) 0.0445(5) Uani 1 1 d . . . . .
 C8 C 0.9936(3) 0.54784(16) 0.80606(10) 0.0197(5) Uani 1 1 d . . . . .
 O7 O 0.2561(3) 0.57892(16) 0.54279(10) 0.0471(5) Uani 1 1 d . . . . .
 C9 C 0.9504(4) 0.65414(17) 0.79805(10) 0.0237(5) Uani 1 1 d . . . . .
 H9 H 0.909720 0.699492 0.828854 0.028 Uiso 1 1 calc R U . . .
 C1 C 0.8793(3) 0.48866(17) 1.02978(10) 0.0181(4) Uani 1 1 d . . . . .
 C2 C 0.9018(3) 0.45504(16) 0.96834(10) 0.0177(4) Uani 1 1 d . . . . .
 C4 C 0.8694(4) 0.31305(18) 1.02946(11) 0.0218(5) Uani 1 1 d . . . . .
 H4 H 0.860435 0.244500 1.042624 0.026 Uiso 1 1 calc R U . . .
 C30 C 0.6200(4) 0.63106(18) 0.20905(10) 0.0247(5) Uani 1 1 d . . . . .
 H30 H 0.630096 0.694795 0.189111 0.030 Uiso 1 1 calc R U . . .
 C23 C 0.7410(4) 0.33671(17) 0.46319(10) 0.0213(5) Uani 1 1 d . . . . .
 H23 H 0.724554 0.285773 0.432690 0.026 Uiso 1 1 calc R U . . .
 C32 C 0.5419(4) 0.34824(17) 0.21527(11) 0.0243(5) Uani 1 1 d . . . . .
 H32A H 0.471954 0.318735 0.249516 0.036 Uiso 1 1 calc R U . . .
 H32B H 0.674240 0.314697 0.211629 0.036 Uiso 1 1 calc R U . . .
 H32C H 0.457962 0.338482 0.177524 0.036 Uiso 1 1 calc R U . . .
 C27 C 0.5746(3) 0.45946(17) 0.22618(10) 0.0191(4) Uani 1 1 d . . . . .
 C24 C 0.7767(4) 0.31933(18) 0.52597(11) 0.0248(5) Uani 1 1 d . . . . .
 H24 H 0.789569 0.254807 0.545172 0.030 Uiso 1 1 calc R U . . .
 C34 C 0.6582(3) 0.45278(17) 0.34135(10) 0.0204(4) Uani 1 1 d . . . . .
 H34 H 0.642904 0.380998 0.341056 0.025 Uiso 1 1 calc R U . . .
 C13 C 0.9263(3) 0.52073(16) 0.91561(10) 0.0192(4) Uani 1 1 d . . . . .
 H13 H 0.902096 0.591455 0.920069 0.023 Uiso 1 1 calc R U . . .
 C25 C 0.7900(3) 0.41532(18) 0.55572(10) 0.0235(5) Uani 1 1 d . . . . .
 H25 H 0.812169 0.425671 0.598345 0.028 Uiso 1 1 calc R U . . .
 C7 C 1.0493(3) 0.50924(18) 0.74815(10) 0.0227(5) Uani 1 1 d . . . . .
 C28 C 0.6287(3) 0.50637(17) 0.28335(10) 0.0189(4) Uani 1 1 d . . . . .
 C31 C 0.5682(4) 0.53672(17) 0.18065(10) 0.0219(5) Uani 1 1 d . . . . .
 H31 H 0.534855 0.526904 0.138467 0.026 Uiso 1 1 calc R U . . .
 C5 C 0.8597(3) 0.40103(18) 1.06701(9) 0.0200(4) Uani 1 1 d . . . . .
 H5 H 0.843062 0.401175 1.109735 0.024 Uiso 1 1 calc R U . . .
 C21 C 0.7645(3) 0.49328(17) 0.51105(10) 0.0200(5) Uani 1 1 d . . . . .
 C37 C 0.3659(4) 0.32287(18) 0.56560(10) 0.0245(5) Uani 1 1 d . . . . .
 C3 C 0.8946(3) 0.34626(17) 0.96892(10) 0.0205(5) Uani 1 1 d . . . . .
 H3 H 0.905117 0.303428 0.934400 0.025 Uiso 1 1 calc R U . . .
 C6 C 0.8906(4) 0.59642(16) 1.05181(10) 0.0239(5) Uani 1 1 d . . . . .
 H6A H 0.822821 0.641052 1.021336 0.036 Uiso 1 1 calc R U . . .
 H6B H 1.034033 0.616580 1.058158 0.036 Uiso 1 1 calc R U . . .
 H6C H 0.822137 0.602066 1.090352 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.7338(3) 0.44407(17) 0.45295(10) 0.0181(4) Uani 1 1 d . . . . .
 C10 C 0.9787(4) 0.6799(2) 0.73629(11) 0.0284(5) Uani 1 1 d . . . . .
 H10 H 0.961233 0.745360 0.718579 0.034 Uiso 1 1 calc R U . . .
 C29 C 0.6540(4) 0.61307(17) 0.27235(10) 0.0219(5) Uani 1 1 d . . . . .
 H29 H 0.687829 0.663056 0.302390 0.026 Uiso 1 1 calc R U . . .
 C11 C 1.0379(4) 0.59039(19) 0.70568(10) 0.0275(5) Uani 1 1 d . . . . .
 H11 H 1.065283 0.585673 0.663698 0.033 Uiso 1 1 calc R U . . .
 C14 C 0.9810(3) 0.48665(16) 0.86126(9) 0.0194(4) Uani 1 1 d . . . . .
 H14 H 1.014514 0.416644 0.858380 0.023 Uiso 1 1 calc R U . . .
 C15 C 0.4610(3) 0.51479(18) 1.00405(10) 0.0232(5) Uani 1 1 d . . . . .
 C38 C 0.1540(4) 0.47809(17) 0.23087(11) 0.0242(5) Uani 1 1 d . . . . .
 C33 C 0.7049(3) 0.49750(16) 0.39465(9) 0.0189(4) Uani 1 1 d . . . . .
 H33 H 0.720653 0.569263 0.394856 0.023 Uiso 1 1 calc R U . . .
 C36 C 0.3142(4) 0.36556(18) 0.44904(11) 0.0252(5) Uani 1 1 d . . . . .
 C19 C 0.5569(3) 0.57929(19) 0.79905(10) 0.0242(5) Uani 1 1 d . . . . .
 C12 C 1.1206(4) 0.4034(2) 0.73579(10) 0.0301(5) Uani 1 1 d . . . . .
 H12A H 1.030056 0.354556 0.754589 0.045 Uiso 1 1 calc R U . . .
 H12B H 1.260332 0.394670 0.753014 0.045 Uiso 1 1 calc R U . . .
 H12C H 1.117961 0.391873 0.691673 0.045 Uiso 1 1 calc R U . . .
 C18 C 0.6556(4) 0.44435(19) 0.71704(10) 0.0244(5) Uani 1 1 d . . . . .
 C39 C 0.2484(4) 0.60863(19) 0.31711(11) 0.0298(5) Uani 1 1 d . . . . .
 C17 C 0.4401(4) 0.32501(18) 1.04124(10) 0.0238(5) Uani 1 1 d . . . . .
 C20 C 0.5798(4) 0.63426(18) 0.68521(11) 0.0259(5) Uani 1 1 d . . . . .
 C40 C 0.2007(4) 0.66660(18) 0.20291(11) 0.0278(5) Uani 1 1 d . . . . .
 C35 C 0.3468(4) 0.50741(19) 0.53019(12) 0.0285(5) Uani 1 1 d . . . . .
 C16 C 0.4877(4) 0.36702(18) 0.92762(11) 0.0270(5) Uani 1 1 d . . . . .
 C26 C 0.7755(4) 0.60494(17) 0.52216(11) 0.0257(5) Uani 1 1 d . . . . .
 H26A H 0.660235 0.638444 0.500239 0.039 Uiso 1 1 calc R U . . .
 H26B H 0.904084 0.631485 0.507618 0.039 Uiso 1 1 calc R U . . .
 H26C H 0.769427 0.618291 0.565938 0.039 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
 Mn1 C1 2.167(2) . ?
 Mn1 C2 2.166(2) . ?
 Mn1 C4 2.129(2) . ?
 Mn1 C5 2.1431(19) . ?
 Mn1 C3 2.130(2) . ?
 Mn1 C15 1.791(2) . ?
 Mn1 C17 1.799(2) . ?
 Mn1 C16 1.799(2) . ?
 Mn3 C23 2.135(2) . ?
 Mn3 C24 2.139(2) . ?
 Mn3 C25 2.146(2) . ?
 Mn3 C21 2.171(2) . ?
 Mn3 C37 1.797(2) . ?
 Mn3 C22 2.158(2) . ?
 Mn3 C36 1.803(2) . ?
 Mn3 C35 1.789(3) . ?
 Mn2 C8 2.146(2) . ?
 Mn2 C9 2.129(2) . ?
 Mn2 C7 2.163(2) . ?
 Mn2 C10 2.141(2) . ?
 Mn2 C11 2.147(2) . ?
 Mn2 C19 1.803(2) . ?
 Mn2 C18 1.802(3) . ?
 Mn2 C20 1.800(3) . ?
 Mn4 C30 2.136(2) . ?
 Mn4 C27 2.163(2) . ?
 Mn4 C28 2.175(2) . ?
 Mn4 C31 2.128(2) . ?
 Mn4 C29 2.140(2) . ?
 Mn4 C38 1.789(2) . ?
 Mn4 C39 1.803(3) . ?
 Mn4 C40 1.792(2) . ?
 O5 C19 1.146(3) . ?
 O4 C18 1.146(3) . ?
 O3 C17 1.147(3) . ?
 O10 C38 1.148(3) . ?
 O9 C37 1.150(3) . ?
 O6 C20 1.144(3) . ?
 O1 C15 1.153(3) . ?
 O8 C36 1.148(3) . ?
 O12 C40 1.148(3) . ?
 O11 C39 1.148(3) . ?
 O2 C16 1.143(3) . ?
 C8 C9 1.436(3) . ?
 C8 C7 1.433(3) . ?
 C8 C14 1.461(3) . ?
 O7 C35 1.154(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.419(3) . ?
 C1 C2 1.434(3) . ?
 C1 C5 1.423(3) . ?
 C1 C6 1.499(3) . ?
 C2 C13 1.460(3) . ?
 C2 C3 1.433(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.425(3) . ?
 C4 C3 1.417(3) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.423(3) . ?
 C30 C29 1.417(3) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.406(3) . ?
 C23 C22 1.431(3) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C32 C27 1.497(3) . ?
 C27 C28 1.428(3) . ?
 C27 C31 1.425(3) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.423(3) . ?
 C34 H34 0.9500 . ?
 C34 C28 1.460(3) . ?
 C34 C33 1.332(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.341(3) . ?
 C25 H25 0.9500 . ?
 C25 C21 1.424(3) . ?
 C7 C11 1.417(3) . ?
 C7 C12 1.498(4) . ?
 C28 C29 1.436(3) . ?
 C31 H31 0.9500 . ?
 C5 H5 0.9500 . ?
 C21 C22 1.436(3) . ?
 C21 C26 1.491(3) . ?
 C3 H3 0.9500 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C22 C33 1.465(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.420(4) . ?
 C29 H29 0.9500 . ?
 C11 H11 0.9500 . ?
 C14 H14 0.9500 . ?
 C33 H33 0.9500 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 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
 C2 Mn1 C1 38.67(8) . . ?
 C4 Mn1 C1 65.11(8) . . ?
 C4 Mn1 C2 65.29(9) . . ?
 C4 Mn1 C5 38.96(9) . . ?
 C4 Mn1 C3 38.86(9) . . ?
 C5 Mn1 C1 38.55(9) . . ?
 C5 Mn1 C2 64.84(8) . . ?
 C3 Mn1 C1 64.92(8) . . ?
 C3 Mn1 C2 38.95(8) . . ?
 C3 Mn1 C5 64.92(8) . . ?
 C15 Mn1 C1 89.22(10) . . ?
 C15 Mn1 C2 104.21(9) . . ?
 C15 Mn1 C4 150.44(10) . . ?
 C15 Mn1 C5 111.56(10) . . ?
 C15 Mn1 C3 142.59(10) . . ?
 C15 Mn1 C17 94.39(11) . . ?
 C15 Mn1 C16 91.91(10) . . ?
 C17 Mn1 C1 131.06(9) . . ?
 C17 Mn1 C2 157.44(9) . . ?
 C17 Mn1 C4 92.27(10) . . ?
 C17 Mn1 C5 96.66(9) . . ?
 C17 Mn1 C3 122.89(10) . . ?
 C17 Mn1 C16 92.05(11) . . ?
 C16 Mn1 C1 136.67(10) . . ?
 C16 Mn1 C2 99.85(10) . . ?
 C16 Mn1 C4 116.61(10) . . ?
 C16 Mn1 C5 154.12(10) . . ?
 C16 Mn1 C3 89.92(10) . . ?
 C23 Mn3 C24 38.39(9) . . ?
 C23 Mn3 C25 64.63(9) . . ?
 C23 Mn3 C21 65.03(9) . . ?
 C23 Mn3 C22 38.93(8) . . ?
 C24 Mn3 C25 38.79(9) . . ?
 C24 Mn3 C21 64.92(9) . . ?
 C24 Mn3 C22 64.78(9) . . ?
 C25 Mn3 C21 38.50(8) . . ?
 C25 Mn3 C22 64.59(8) . . ?
 C37 Mn3 C23 120.47(10) . . ?
 C37 Mn3 C24 93.18(10) . . ?
 C37 Mn3 C25 100.99(10) . . ?
 C37 Mn3 C21 136.41(9) . . ?
 C37 Mn3 C22 157.65(10) . . ?
 C37 Mn3 C36 93.68(11) . . ?
 C22 Mn3 C21 38.74(8) . . ?
 C36 Mn3 C23 91.22(10) . . ?
 C36 Mn3 C24 121.81(10) . . ?
 C36 Mn3 C25 155.67(10) . . ?
 C36 Mn3 C21 129.89(9) . . ?
 C36 Mn3 C22 95.14(9) . . ?
 C35 Mn3 C23 148.37(10) . . ?
 C35 Mn3 C24 145.62(11) . . ?
 C35 Mn3 C25 107.03(10) . . ?
 C35 Mn3 C21 89.29(10) . . ?
 C35 Mn3 C37 90.71(12) . . ?
 C35 Mn3 C22 109.44(10) . . ?
 C35 Mn3 C36 91.95(11) . . ?
 C8 Mn2 C7 38.86(8) . . ?
 C8 Mn2 C11 64.99(9) . . ?
 C9 Mn2 C8 39.27(9) . . ?
 C9 Mn2 C7 65.08(9) . . ?
 C9 Mn2 C10 38.82(9) . . ?
 C9 Mn2 C11 64.89(9) . . ?
 C10 Mn2 C8 65.38(9) . . ?
 C10 Mn2 C7 64.76(10) . . ?
 C10 Mn2 C11 38.66(10) . . ?
 C11 Mn2 C7 38.40(9) . . ?
 C19 Mn2 C8 93.55(9) . . ?
 C19 Mn2 C9 88.80(9) . . ?
 C19 Mn2 C7 129.27(9) . . ?
 C19 Mn2 C10 119.76(10) . . ?
 C19 Mn2 C11 153.59(10) . . ?
 C18 Mn2 C8 107.27(9) . . ?
 C18 Mn2 C9 146.53(10) . . ?
 C18 Mn2 C7 88.16(10) . . ?
 C18 Mn2 C10 145.35(11) . . ?
 C18 Mn2 C11 106.77(10) . . ?
 C18 Mn2 C19 93.83(11) . . ?
 C20 Mn2 C8 157.17(10) . . ?
 C20 Mn2 C9 119.14(10) . . ?
 C20 Mn2 C7 137.45(10) . . ?
 C20 Mn2 C10 92.46(11) . . ?
 C20 Mn2 C11 101.60(10) . . ?
 C20 Mn2 C19 93.02(10) . . ?
 C20 Mn2 C18 94.07(11) . . ?
 C30 Mn4 C27 65.05(9) . . ?
 C30 Mn4 C28 64.90(8) . . ?
 C30 Mn4 C29 38.71(9) . . ?
 C27 Mn4 C28 38.44(8) . . ?
 C31 Mn4 C30 39.00(9) . . ?
 C31 Mn4 C27 38.79(8) . . ?
 C31 Mn4 C28 64.79(9) . . ?
 C31 Mn4 C29 65.08(9) . . ?
 C29 Mn4 C27 64.92(9) . . ?
 C29 Mn4 C28 38.87(8) . . ?
 C38 Mn4 C30 141.63(10) . . ?
 C38 Mn4 C27 88.61(10) . . ?
 C38 Mn4 C28 111.52(9) . . ?
 C38 Mn4 C31 103.25(10) . . ?
 C38 Mn4 C29 150.21(10) . . ?
 C38 Mn4 C39 93.15(11) . . ?
 C38 Mn4 C40 92.11(11) . . ?
 C39 Mn4 C30 124.95(11) . . ?
 C39 Mn4 C27 128.97(10) . . ?
 C39 Mn4 C28 95.67(10) . . ?
 C39 Mn4 C31 157.97(11) . . ?
 C39 Mn4 C29 93.45(10) . . ?
 C40 Mn4 C30 89.82(11) . . ?
 C40 Mn4 C27 137.11(10) . . ?
 C40 Mn4 C28 153.91(10) . . ?
 C40 Mn4 C31 100.08(10) . . ?
 C40 Mn4 C29 116.36(10) . . ?
 C40 Mn4 C39 93.83(11) . . ?
 C9 C8 Mn2 69.71(13) . . ?
 C9 C8 C14 128.28(19) . . ?
 C7 C8 Mn2 71.18(12) . . ?
 C7 C8 C9 107.09(19) . . ?
 C7 C8 C14 124.6(2) . . ?
 C14 C8 Mn2 123.28(15) . . ?
 Mn2 C9 H9 123.7 . . ?
 C8 C9 Mn2 71.03(12) . . ?
 C8 C9 H9 125.8 . . ?
 C10 C9 Mn2 71.07(14) . . ?
 C10 C9 C8 108.4(2) . . ?
 C10 C9 H9 125.8 . . ?
 C2 C1 Mn1 70.61(12) . . ?
 C2 C1 C6 126.1(2) . . ?
 C5 C1 Mn1 69.81(12) . . ?
 C5 C1 C2 107.87(19) . . ?
 C5 C1 C6 125.8(2) . . ?
 C6 C1 Mn1 128.56(16) . . ?
 C1 C2 Mn1 70.72(13) . . ?
 C1 C2 C13 125.7(2) . . ?
 C13 C2 Mn1 125.04(15) . . ?
 C3 C2 Mn1 69.20(14) . . ?
 C3 C2 C1 107.1(2) . . ?
 C3 C2 C13 127.1(2) . . ?
 Mn1 C4 H4 123.8 . . ?
 C5 C4 Mn1 71.05(12) . . ?
 C5 C4 H4 126.2 . . ?
 C3 C4 Mn1 70.62(13) . . ?
 C3 C4 H4 126.2 . . ?
 C3 C4 C5 107.6(2) . . ?
 Mn4 C30 H30 124.5 . . ?
 C31 C30 Mn4 70.20(13) . . ?
 C31 C30 H30 126.1 . . ?
 C29 C30 Mn4 70.80(13) . . ?
 C29 C30 H30 126.1 . . ?
 C29 C30 C31 107.9(2) . . ?
 Mn3 C23 H23 123.5 . . ?
 C24 C23 Mn3 70.97(14) . . ?
 C24 C23 H23 125.7 . . ?
 C24 C23 C22 108.5(2) . . ?
 C22 C23 Mn3 71.41(14) . . ?
 C22 C23 H23 125.7 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C27 C32 H32A 109.5 . . ?
 C27 C32 H32B 109.5 . . ?
 C27 C32 H32C 109.5 . . ?
 C32 C27 Mn4 127.53(17) . . ?
 C28 C27 Mn4 71.22(12) . . ?
 C28 C27 C32 126.2(2) . . ?
 C31 C27 Mn4 69.27(13) . . ?
 C31 C27 C32 125.9(2) . . ?
 C31 C27 C28 107.80(19) . . ?
 Mn3 C24 H24 124.1 . . ?
 C23 C24 Mn3 70.64(13) . . ?
 C23 C24 H24 126.0 . . ?
 C23 C24 C25 108.0(2) . . ?
 C25 C24 Mn3 70.85(13) . . ?
 C25 C24 H24 126.0 . . ?
 C28 C34 H34 117.7 . . ?
 C33 C34 H34 117.7 . . ?
 C33 C34 C28 124.6(2) . . ?
 C2 C13 H13 118.2 . . ?
 C14 C13 C2 123.6(2) . . ?
 C14 C13 H13 118.2 . . ?
 Mn3 C25 H25 123.9 . . ?
 C24 C25 Mn3 70.36(13) . . ?
 C24 C25 H25 125.6 . . ?
 C24 C25 C21 108.73(19) . . ?
 C21 C25 Mn3 71.70(13) . . ?
 C21 C25 H25 125.6 . . ?
 C8 C7 Mn2 69.95(12) . . ?
 C8 C7 C12 125.8(2) . . ?
 C11 C7 Mn2 70.23(13) . . ?
 C11 C7 C8 108.0(2) . . ?
 C11 C7 C12 126.0(2) . . ?
 C12 C7 Mn2 128.46(16) . . ?
 C27 C28 Mn4 70.34(13) . . ?
 C27 C28 C34 125.1(2) . . ?
 C27 C28 C29 107.49(19) . . ?
 C34 C28 Mn4 127.20(16) . . ?
 C29 C28 Mn4 69.25(13) . . ?
 C29 C28 C34 127.4(2) . . ?
 Mn4 C31 H31 123.1 . . ?
 C30 C31 Mn4 70.80(13) . . ?
 C30 C31 C27 108.48(19) . . ?
 C30 C31 H31 125.8 . . ?
 C27 C31 Mn4 71.94(13) . . ?
 C27 C31 H31 125.8 . . ?
 Mn1 C5 H5 124.3 . . ?
 C1 C5 Mn1 71.63(12) . . ?
 C1 C5 C4 108.55(17) . . ?
 C1 C5 H5 125.7 . . ?
 C4 C5 Mn1 69.98(12) . . ?
 C4 C5 H5 125.7 . . ?
 C25 C21 Mn3 69.79(13) . . ?
 C25 C21 C22 107.07(19) . . ?
 C25 C21 C26 126.5(2) . . ?
 C22 C21 Mn3 70.16(13) . . ?
 C22 C21 C26 126.4(2) . . ?
 C26 C21 Mn3 126.86(17) . . ?
 O9 C37 Mn3 179.5(2) . . ?
 Mn1 C3 H3 123.6 . . ?
 C2 C3 Mn1 71.86(13) . . ?
 C2 C3 H3 125.6 . . ?
 C4 C3 Mn1 70.52(13) . . ?
 C4 C3 C2 108.8(2) . . ?
 C4 C3 H3 125.6 . . ?
 C1 C6 H6A 109.5 . . ?
 C1 C6 H6B 109.5 . . ?
 C1 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C23 C22 Mn3 69.65(14) . . ?
 C23 C22 C21 107.7(2) . . ?
 C23 C22 C33 127.8(2) . . ?
 C21 C22 Mn3 71.10(13) . . ?
 C21 C22 C33 124.50(19) . . ?
 C33 C22 Mn3 125.61(15) . . ?
 Mn2 C10 H10 124.5 . . ?
 C9 C10 Mn2 70.11(13) . . ?
 C9 C10 H10 126.1 . . ?
 C9 C10 C11 107.8(2) . . ?
 C11 C10 Mn2 70.91(13) . . ?
 C11 C10 H10 126.1 . . ?
 Mn4 C29 H29 123.4 . . ?
 C30 C29 Mn4 70.50(13) . . ?
 C30 C29 C28 108.3(2) . . ?
 C30 C29 H29 125.8 . . ?
 C28 C29 Mn4 71.88(14) . . ?
 C28 C29 H29 125.8 . . ?
 Mn2 C11 H11 124.1 . . ?
 C7 C11 Mn2 71.38(12) . . ?
 C7 C11 C10 108.7(2) . . ?
 C7 C11 H11 125.7 . . ?
 C10 C11 Mn2 70.44(14) . . ?
 C10 C11 H11 125.7 . . ?
 C8 C14 H14 117.2 . . ?
 C13 C14 C8 125.7(2) . . ?
 C13 C14 H14 117.2 . . ?
 O1 C15 Mn1 177.3(2) . . ?
 O10 C38 Mn4 177.1(2) . . ?
 C34 C33 C22 124.7(2) . . ?
 C34 C33 H33 117.6 . . ?
 C22 C33 H33 117.6 . . ?
 O8 C36 Mn3 177.2(2) . . ?
 O5 C19 Mn2 175.85(19) . . ?
 C7 C12 H12A 109.5 . . ?
 C7 C12 H12B 109.5 . . ?
 C7 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 O4 C18 Mn2 176.6(2) . . ?
 O11 C39 Mn4 178.3(2) . . ?
 O3 C17 Mn1 178.7(2) . . ?
 O6 C20 Mn2 177.9(2) . . ?
 O12 C40 Mn4 177.7(2) . . ?
 O7 C35 Mn3 178.5(2) . . ?
 O2 C16 Mn1 178.2(2) . . ?
 C21 C26 H26A 109.5 . . ?
 C21 C26 H26B 109.5 . . ?
 C21 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 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
 Mn1 C1 C2 C13 119.8(2) . . . . ?
 Mn1 C1 C2 C3 -59.89(16) . . . . ?
 Mn1 C1 C5 C4 60.54(14) . . . . ?
 Mn1 C2 C13 C14 -101.3(2) . . . . ?
 Mn1 C2 C3 C4 -61.17(17) . . . . ?
 Mn1 C4 C5 C1 -61.58(14) . . . . ?
 Mn1 C4 C3 C2 62.01(17) . . . . ?
 Mn3 C23 C24 C25 -61.32(17) . . . . ?
 Mn3 C23 C22 C21 61.26(16) . . . . ?
 Mn3 C23 C22 C33 -119.9(2) . . . . ?
 Mn3 C24 C25 C21 -61.77(16) . . . . ?
 Mn3 C25 C21 C22 -60.57(15) . . . . ?
 Mn3 C25 C21 C26 121.5(2) . . . . ?
 Mn3 C21 C22 C23 -60.34(17) . . . . ?
 Mn3 C21 C22 C33 120.8(2) . . . . ?
 Mn3 C22 C33 C34 -83.1(3) . . . . ?
 Mn2 C8 C9 C10 -61.60(16) . . . . ?
 Mn2 C8 C7 C11 60.17(16) . . . . ?
 Mn2 C8 C7 C12 -123.6(2) . . . . ?
 Mn2 C8 C14 C13 -89.8(3) . . . . ?
 Mn2 C9 C10 C11 -61.19(17) . . . . ?
 Mn2 C7 C11 C10 60.86(17) . . . . ?
 Mn2 C10 C11 C7 -61.45(16) . . . . ?
 Mn4 C30 C31 C27 -62.45(16) . . . . ?
 Mn4 C30 C29 C28 62.29(17) . . . . ?
 Mn4 C27 C28 C34 122.2(2) . . . . ?
 Mn4 C27 C28 C29 -59.53(16) . . . . ?
 Mn4 C27 C31 C30 61.73(16) . . . . ?
 Mn4 C28 C29 C30 -61.40(17) . . . . ?
 C8 C9 C10 Mn2 61.58(16) . . . . ?
 C8 C9 C10 C11 0.4(3) . . . . ?
 C8 C7 C11 Mn2 -60.00(15) . . . . ?
 C8 C7 C11 C10 0.9(3) . . . . ?
 C9 C8 C7 Mn2 -60.79(15) . . . . ?
 C9 C8 C7 C11 -0.6(2) . . . . ?
 C9 C8 C7 C12 175.6(2) . . . . ?
 C9 C8 C14 C13 -0.4(4) . . . . ?
 C9 C10 C11 Mn2 60.68(17) . . . . ?
 C9 C10 C11 C7 -0.8(3) . . . . ?
 C1 C2 C13 C14 168.3(2) . . . . ?
 C1 C2 C3 Mn1 60.86(16) . . . . ?
 C1 C2 C3 C4 -0.3(3) . . . . ?
 C2 C1 C5 Mn1 -60.65(15) . . . . ?
 C2 C1 C5 C4 -0.1(2) . . . . ?
 C2 C13 C14 C8 175.4(2) . . . . ?
 C23 C24 C25 Mn3 61.18(17) . . . . ?
 C23 C24 C25 C21 -0.6(3) . . . . ?
 C23 C22 C33 C34 7.7(4) . . . . ?
 C32 C27 C28 Mn4 -123.3(2) . . . . ?
 C32 C27 C28 C34 -1.0(4) . . . . ?
 C32 C27 C28 C29 177.2(2) . . . . ?
 C32 C27 C31 Mn4 122.0(2) . . . . ?
 C32 C27 C31 C30 -176.3(2) . . . . ?
 C27 C28 C29 Mn4 60.23(16) . . . . ?
 C27 C28 C29 C30 -1.2(3) . . . . ?
 C24 C23 C22 Mn3 -61.62(17) . . . . ?
 C24 C23 C22 C21 -0.4(3) . . . . ?
 C24 C23 C22 C33 178.5(2) . . . . ?
 C24 C25 C21 Mn3 60.93(16) . . . . ?
 C24 C25 C21 C22 0.4(3) . . . . ?
 C24 C25 C21 C26 -177.5(2) . . . . ?
 C34 C28 C29 Mn4 -121.6(2) . . . . ?
 C34 C28 C29 C30 177.0(2) . . . . ?
 C13 C2 C3 Mn1 -118.9(2) . . . . ?
 C13 C2 C3 C4 180.0(2) . . . . ?
 C25 C21 C22 Mn3 60.33(16) . . . . ?
 C25 C21 C22 C23 0.0(3) . . . . ?
 C25 C21 C22 C33 -178.9(2) . . . . ?
 C7 C8 C9 Mn2 61.74(15) . . . . ?
 C7 C8 C9 C10 0.1(2) . . . . ?
 C7 C8 C14 C13 -178.9(2) . . . . ?
 C28 C27 C31 Mn4 -61.11(16) . . . . ?
 C28 C27 C31 C30 0.6(3) . . . . ?
 C28 C34 C33 C22 179.7(2) . . . . ?
 C31 C30 C29 Mn4 -60.73(16) . . . . ?
 C31 C30 C29 C28 1.6(3) . . . . ?
 C31 C27 C28 Mn4 59.88(15) . . . . ?
 C31 C27 C28 C34 -177.9(2) . . . . ?
 C31 C27 C28 C29 0.3(3) . . . . ?
 C5 C1 C2 Mn1 60.14(15) . . . . ?
 C5 C1 C2 C13 180.0(2) . . . . ?
 C5 C1 C2 C3 0.3(3) . . . . ?
 C5 C4 C3 Mn1 -61.78(15) . . . . ?
 C5 C4 C3 C2 0.2(3) . . . . ?
 C21 C22 C33 C34 -173.7(2) . . . . ?
 C3 C2 C13 C14 -12.0(4) . . . . ?
 C3 C4 C5 Mn1 61.50(16) . . . . ?
 C3 C4 C5 C1 -0.1(2) . . . . ?
 C6 C1 C2 Mn1 -124.1(2) . . . . ?
 C6 C1 C2 C13 -4.3(4) . . . . ?
 C6 C1 C2 C3 176.0(2) . . . . ?
 C6 C1 C5 Mn1 123.6(2) . . . . ?
 C6 C1 C5 C4 -175.8(2) . . . . ?
 C22 C23 C24 Mn3 61.91(17) . . . . ?
 C22 C23 C24 C25 0.6(3) . . . . ?
 C29 C30 C31 Mn4 61.11(17) . . . . ?
 C29 C30 C31 C27 -1.3(3) . . . . ?
 C14 C8 C9 Mn2 -117.0(2) . . . . ?
 C14 C8 C9 C10 -178.6(2) . . . . ?
 C14 C8 C7 Mn2 118.0(2) . . . . ?
 C14 C8 C7 C11 178.2(2) . . . . ?
 C14 C8 C7 C12 -5.6(3) . . . . ?
 C33 C34 C28 Mn4 -87.7(3) . . . . ?
 C33 C34 C28 C27 -178.7(2) . . . . ?
 C33 C34 C28 C29 3.5(4) . . . . ?
 C12 C7 C11 Mn2 123.8(2) . . . . ?
 C12 C7 C11 C10 -175.4(2) . . . . ?
 C26 C21 C22 Mn3 -121.8(2) . . . . ?
 C26 C21 C22 C23 177.9(2) . . . . ?
 C26 C21 C22 C33 -1.0(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
