#------------------------------------------------------------------------------
#$Date: 2019-07-01 12:58:52 +0300 (Mon, 01 Jul 2019) $
#$Revision: 216661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1551932
loop_
_publ_author_name
'Witold M. Bloch'
'Alexandre Burgun'
'Campbell J. Coghlan'
'Richmond Lee'
'Michelle L. Coote'
'Christian J. Doonan'
'Christopher J. Sumby'
_publ_section_title
;
 Capturing snapshots of post-synthetic metallation chemistry in
 metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              906
_journal_page_last               912
_journal_paper_doi               10.1038/nchem.2045
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C75 H66 Mn3 N12 O12'
_chemical_formula_weight         1492.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.00
_cell_angle_beta                 93.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.289(3)
_cell_length_b                   32.302(7)
_cell_length_c                   25.974(5)
_cell_measurement_temperature    100(2)
_cell_volume                     10291(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            201459
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.528
_diffrn_reflns_theta_min         1.007
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         27582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20462
_reflns_number_total             27582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2045-s8.cif
_cod_data_source_block           1_DMF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1551932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.19263(2) 0.43031(2) 0.29798(2) 0.01832(7) Uani 1 1 d . . . . .
Mn3 Mn -0.22653(2) 0.56914(2) 0.20245(2) 0.01688(7) Uani 1 1 d . . . . .
Mn2 Mn -0.01057(2) 0.50194(2) 0.24955(2) 0.01850(7) Uani 1 1 d . . . . .
O66 O 1.01957(10) 0.44566(4) 0.29762(5) 0.0218(3) Uani 1 1 d . . . . .
O85 O -0.23849(12) 0.57116(5) 0.28327(5) 0.0269(3) Uani 1 1 d . . . . .
O105 O -0.20989(13) 0.56741(5) -0.21748(5) 0.0299(3) Uani 1 1 d . . . . .
N92 N -0.25919(13) 0.62538(5) 0.09909(6) 0.0211(3) Uani 1 1 d . . . . .
O126 O -1.05251(11) 0.55818(4) 0.20111(5) 0.0239(3) Uani 1 1 d . . . . .
O125 O -1.08307(11) 0.62548(5) 0.20625(6) 0.0290(3) Uani 1 1 d . . . . .
N71 N 0.18107(13) 0.40738(5) 0.38145(6) 0.0220(3) Uani 1 1 d . . . . .
N112 N -0.39510(12) 0.63755(5) 0.15851(6) 0.0183(3) Uani 1 1 d . . . . .
O46 O 0.25218(12) 0.48792(5) 0.32359(6) 0.0287(3) Uani 1 1 d . . . . .
O86 O -0.09952(13) 0.52900(5) 0.30701(5) 0.0316(3) Uani 1 1 d . . . . .
N72 N 0.23090(13) 0.37134(5) 0.39669(6) 0.0211(3) Uani 1 1 d . . . . .
O26 O 0.28847(12) 1.01074(5) 0.31764(6) 0.0323(3) Uani 1 1 d . . . . .
O65 O 1.05021(11) 0.37920(5) 0.28603(6) 0.0285(3) Uani 1 1 d . . . . .
O106 O -0.07507(15) 0.52493(5) -0.18968(6) 0.0414(4) Uani 1 1 d . . . . .
N111 N -0.38231(13) 0.60361(5) 0.18947(6) 0.0206(3) Uani 1 1 d . . . . .
N52 N 0.36394(13) 0.36137(5) 0.33498(6) 0.0233(3) Uani 1 1 d . . . . .
N51 N 0.34876(13) 0.39635(5) 0.30614(6) 0.0255(3) Uani 1 1 d . . . . .
O45 O 0.12976(12) 0.53121(5) 0.28508(6) 0.0352(4) Uani 1 1 d . . . . .
C44 C 0.21636(15) 0.52321(6) 0.31168(7) 0.0242(4) Uani 1 1 d . . . . .
C18 C 0.36961(15) 0.86984(5) 0.38966(7) 0.0376(5) Uani 1 1 d G . . . .
C19B C 0.36177(16) 0.90702(5) 0.41611(6) 0.132(13) Uani 0.2 1 d G . P A 2
H19B H 0.3847 0.9085 0.4517 0.158 Uiso 0.2 1 calc R U P A 2
C20B C 0.32038(13) 0.94196(5) 0.39053(7) 0.0410(7) Uani 0.2 1 d G . P A 2
H20B H 0.3150 0.9674 0.4086 0.049 Uiso 0.2 1 calc R U P A 2
C21 C 0.28683(14) 0.93972(4) 0.33850(7) 0.0289(4) Uani 1 1 d G . . A .
C22B C 0.29467(13) 0.90254(5) 0.31205(6) 0.036(3) Uani 0.2 1 d G . P A 2
H22B H 0.2717 0.9010 0.2765 0.043 Uiso 0.2 1 calc R U P A 2
C23B C 0.33606(11) 0.86760(5) 0.33763(7) 0.094(9) Uani 0.2 1 d G . P A 2
H23B H 0.3414 0.8422 0.3196 0.113 Uiso 0.2 1 calc R U P A 2
C3 C -0.30111(13) 0.65307(5) 0.13579(6) 0.0210(3) Uani 1 1 d G . . A 2
H3A H -0.2436 0.6586 0.1634 0.025 Uiso 1 1 calc R U . A 2
H3B H -0.3196 0.6797 0.1185 0.025 Uiso 1 1 calc R U . A 2
C2 C 0.26909(15) 0.34395(6) 0.35758(7) 0.0225(4) Uani 1 1 d . . . B 2
H2A H 0.2103 0.3396 0.3303 0.027 Uiso 1 1 calc R U . B 2
H2B H 0.2881 0.3167 0.3732 0.027 Uiso 1 1 calc R U . B 2
C24 C 0.23656(15) 0.97717(6) 0.31214(7) 0.0217(4) Uani 1 1 d . . . A 2
C64 C 0.98623(15) 0.40801(6) 0.29415(8) 0.0250(4) Uani 1 1 d . . . C 2
C122 C -0.83943(16) 0.57005(6) 0.17377(8) 0.0261(4) Uani 1 1 d . . . D 2
H122 H -0.8712 0.5435 0.1685 0.031 Uiso 1 1 calc R U . D 2
C121 C -0.90321(15) 0.60316(6) 0.18820(7) 0.0247(4) Uani 1 1 d . . . D 2
C124 C -1.01892(15) 0.59579(6) 0.19952(7) 0.0224(4) Uani 1 1 d . . . D 2
C75 C 0.15937(16) 0.42691(6) 0.42482(7) 0.0244(4) Uani 1 1 d . . . E 2
C115 C -0.48292(15) 0.59192(6) 0.19927(7) 0.0229(4) Uani 1 1 d . . . D 2
C74 C 0.19661(16) 0.40340(7) 0.46824(7) 0.0253(4) Uani 1 1 d . . . E 2
C113 C -0.50189(15) 0.64756(6) 0.14811(7) 0.0214(3) Uani 1 1 d . . . D 2
C63 C 0.69502(17) 0.42420(7) 0.32614(9) 0.0322(5) Uani 1 1 d . . . C 2
H63 H 0.6515 0.4457 0.3390 0.039 Uiso 1 1 calc R U . C 2
C123 C -0.72931(17) 0.57590(6) 0.16710(8) 0.0277(4) Uani 1 1 d . . . D 2
H123 H -0.6864 0.5532 0.1570 0.033 Uiso 1 1 calc R U . D 2
C84 C -0.17301(16) 0.55433(6) 0.31631(7) 0.0230(4) Uani 1 1 d . . . F 2
C81 C 0.18161(16) 0.43471(6) 0.62800(7) 0.0241(4) Uani 1 1 d . . . E 2
C62 C 0.80413(18) 0.43142(7) 0.32045(9) 0.0318(4) Uani 1 1 d . . . C 2
H62 H 0.8352 0.4576 0.3291 0.038 Uiso 1 1 calc R U . C 2
O25 O 0.14777(14) 0.97294(5) 0.28764(7) 0.0454(5) Uani 1 1 d . . . A 2
C114 C -0.56091(15) 0.61834(6) 0.17369(7) 0.0234(4) Uani 1 1 d . . . D 2
C94 C -0.21383(17) 0.59192(7) 0.02963(7) 0.0297(4) Uani 1 1 d . . . G 2
C54 C 0.52799(16) 0.38129(7) 0.31675(9) 0.0292(4) Uani 1 1 d . . . C 2
C53 C 0.47059(15) 0.35104(6) 0.34232(8) 0.0259(4) Uani 1 1 d . . . C 2
C120 C -0.85730(16) 0.64275(7) 0.19272(8) 0.0289(4) Uani 1 1 d . . . D 2
H120 H -0.9016 0.6658 0.2003 0.035 Uiso 1 1 calc R U . D 2
C83 C 0.09854(17) 0.43312(7) 0.54138(7) 0.0301(4) Uani 1 1 d . . . E 2
H83 H 0.0378 0.4389 0.5180 0.036 Uiso 1 1 calc R U . E 2
C117 C -0.49938(17) 0.55558(7) 0.23371(9) 0.0323(5) Uani 1 1 d . . . D 2
H11A H -0.4878 0.5299 0.2147 0.048 Uiso 1 1 calc R U . D 2
H11B H -0.5739 0.5560 0.2452 0.048 Uiso 1 1 calc R U . D 2
H11C H -0.4473 0.5570 0.2638 0.048 Uiso 1 1 calc R U . D 2
C82 C 0.09403(17) 0.44371(7) 0.59290(7) 0.0279(4) Uani 1 1 d . . . E 2
H82 H 0.0312 0.4571 0.6044 0.034 Uiso 1 1 calc R U . E 2
C73 C 0.24224(16) 0.36809(7) 0.44885(7) 0.0259(4) Uani 1 1 d . . . E 2
C95 C -0.18604(18) 0.56864(7) 0.07488(7) 0.0282(4) Uani 1 1 d . . . G 2
C77 C 0.1013(2) 0.46766(7) 0.42267(8) 0.0361(5) Uani 1 1 d . . . E 2
H77A H 0.0920 0.4770 0.3868 0.054 Uiso 1 1 calc R U . E 2
H77B H 0.1442 0.4881 0.4431 0.054 Uiso 1 1 calc R U . E 2
H77C H 0.0296 0.4646 0.4368 0.054 Uiso 1 1 calc R U . E 2
C55 C 0.44835(17) 0.40873(7) 0.29509(8) 0.0297(4) Uani 1 1 d . . . C 2
C80 C 0.27301(17) 0.41541(8) 0.61081(7) 0.0304(4) Uani 1 1 d . . . E 2
H80 H 0.3323 0.4087 0.6345 0.036 Uiso 1 1 calc R U . E 2
C41 C 0.28344(16) 0.55952(7) 0.33093(8) 0.0276(4) Uani 1 1 d . . . H 2
C58 C 0.64673(17) 0.38597(7) 0.31349(10) 0.0335(5) Uani 1 1 d . . . C 2
C104 C -0.14910(18) 0.55028(7) -0.18289(7) 0.0286(4) Uani 1 1 d . . . G 2
C61 C 0.86829(16) 0.39992(7) 0.30191(9) 0.0295(4) Uani 1 1 d . . . C 2
C119 C -0.74653(17) 0.64844(6) 0.18606(8) 0.0286(4) Uani 1 1 d . . . D 2
H119 H -0.7156 0.6754 0.1891 0.034 Uiso 1 1 calc R U . D 2
C79 C 0.27827(17) 0.40575(8) 0.55853(7) 0.0321(5) Uani 1 1 d . . . E 2
H79 H 0.3423 0.3933 0.5469 0.038 Uiso 1 1 calc R U . E 2
C118 C -0.68065(15) 0.61444(6) 0.17491(8) 0.0256(4) Uani 1 1 d . . . D 2
C116 C -0.53734(17) 0.68278(7) 0.11400(9) 0.0304(4) Uani 1 1 d . . . D 2
H11D H -0.5053 0.7085 0.1279 0.046 Uiso 1 1 calc R U . D 2
H11E H -0.6170 0.6849 0.1124 0.046 Uiso 1 1 calc R U . D 2
H11F H -0.5130 0.6780 0.0793 0.046 Uiso 1 1 calc R U . D 2
C93 C -0.26077(17) 0.62839(7) 0.04686(7) 0.0266(4) Uani 1 1 d . . . G 2
C78 C 0.19050(17) 0.41419(7) 0.52320(7) 0.0275(4) Uani 1 1 d . . . E 2
C13 C 0.50619(18) 0.81080(6) 0.40945(9) 0.0329(5) Uani 1 1 d . . . H 2
N12 N 0.51712(18) 0.78026(6) 0.44486(8) 0.0407(5) Uani 1 1 d . . . H 2
C57 C 0.46272(19) 0.44713(9) 0.26398(11) 0.0444(6) Uani 1 1 d . . . C 2
H57A H 0.4062 0.4482 0.2357 0.067 Uiso 1 1 calc R U . C 2
H57B H 0.5348 0.4468 0.2498 0.067 Uiso 1 1 calc R U . C 2
H57C H 0.4565 0.4715 0.2861 0.067 Uiso 1 1 calc R U . C 2
C40 C 0.27695(18) 0.59670(7) 0.30341(8) 0.0318(4) Uani 1 1 d . . . H 2
H40 H 0.2253 0.5995 0.2749 0.038 Uiso 1 1 calc R U . H 2
C76 C 0.2931(2) 0.33146(8) 0.47517(8) 0.0410(6) Uani 1 1 d . . . E 2
H76A H 0.2810 0.3069 0.4533 0.061 Uiso 1 1 calc R U . E 2
H76B H 0.2603 0.3271 0.5082 0.061 Uiso 1 1 calc R U . E 2
H76C H 0.3716 0.3362 0.4814 0.061 Uiso 1 1 calc R U . E 2
C101 C -0.16820(18) 0.56085(7) -0.12761(7) 0.0295(4) Uani 1 1 d . . . G 2
C35 C 0.57495(19) 0.67921(7) 0.34723(11) 0.0397(5) Uani 1 1 d . . . H 2
C96 C -0.3058(2) 0.66488(8) 0.01801(8) 0.0383(5) Uani 1 1 d . . . G 2
H96A H -0.3840 0.6608 0.0098 0.057 Uiso 1 1 calc R U . G 2
H96B H -0.2685 0.6681 -0.0140 0.057 Uiso 1 1 calc R U . G 2
H96C H -0.2947 0.6898 0.0392 0.057 Uiso 1 1 calc R U . G 2
C97 C -0.1337(2) 0.52711(8) 0.08008(8) 0.0434(6) Uani 1 1 d . . . G 2
H97A H -0.0562 0.5295 0.0737 0.065 Uiso 1 1 calc R U . G 2
H97B H -0.1692 0.5081 0.0549 0.065 Uiso 1 1 calc R U . G 2
H97C H -0.1413 0.5165 0.1150 0.065 Uiso 1 1 calc R U . G 2
C99 C -0.27698(19) 0.59090(8) -0.06331(8) 0.0351(5) Uani 1 1 d . . . G 2
H99 H -0.3421 0.6044 -0.0547 0.042 Uiso 1 1 calc R U . G 2
N32 N 0.57039(17) 0.71280(6) 0.41761(8) 0.0387(5) Uani 1 1 d . . . H 2
C102 C -0.0893(2) 0.55099(9) -0.08932(8) 0.0440(7) Uani 1 1 d . . . G 2
H102 H -0.0243 0.5375 -0.0981 0.053 Uiso 1 1 calc R U . G 2
C38 C 0.41928(18) 0.62619(7) 0.36021(9) 0.0328(5) Uani 1 1 d . . . H 2
C98 C -0.19747(19) 0.58084(8) -0.02427(7) 0.0336(5) Uani 1 1 d . . . G 2
N31 N 0.62224(17) 0.71081(6) 0.37204(9) 0.0434(5) Uani 1 1 d . . . H 2
C43 C 0.4227(2) 0.58942(8) 0.38775(10) 0.0407(6) Uani 1 1 d . . . H 2
H43 H 0.4704 0.5871 0.4178 0.049 Uiso 1 1 calc R U . H 2
C42 C 0.3579(2) 0.55595(7) 0.37219(9) 0.0386(5) Uani 1 1 d . . . H 2
H42 H 0.3651 0.5304 0.3903 0.046 Uiso 1 1 calc R U . H 2
C100 C -0.26154(19) 0.58131(7) -0.11438(8) 0.0335(5) Uani 1 1 d . . . G 2
H100 H -0.3154 0.5888 -0.1405 0.040 Uiso 1 1 calc R U . G 2
C33 C 0.49115(18) 0.68394(6) 0.41947(9) 0.0331(5) Uani 1 1 d . . . H 2
C14 C 0.4132(2) 0.83189(7) 0.41798(9) 0.0371(5) Uani 1 1 d . . . H 2
C56 C 0.50992(19) 0.31519(7) 0.37407(10) 0.0387(5) Uani 1 1 d . . . C 2
H56A H 0.4929 0.3196 0.4100 0.058 Uiso 1 1 calc R U . C 2
H56B H 0.5890 0.3124 0.3721 0.058 Uiso 1 1 calc R U . C 2
H56C H 0.4738 0.2899 0.3610 0.058 Uiso 1 1 calc R U . C 2
C39 C 0.34522(18) 0.62943(7) 0.31743(9) 0.0338(5) Uani 1 1 d . . . H 2
H39 H 0.3416 0.6543 0.2978 0.041 Uiso 1 1 calc R U . H 2
C16 C 0.5865(2) 0.81556(8) 0.36694(11) 0.0413(6) Uani 1 1 d . . . H 2
H16A H 0.6536 0.8287 0.3813 0.062 Uiso 1 1 calc R U . H 2
H16B H 0.5535 0.8328 0.3391 0.062 Uiso 1 1 calc R U . H 2
H16C H 0.6036 0.7882 0.3532 0.062 Uiso 1 1 calc R U . H 2
C34 C 0.49234(19) 0.66115(7) 0.37509(9) 0.0349(5) Uani 1 1 d . . . H 2
C60 C 0.82231(19) 0.36150(8) 0.29054(12) 0.0452(6) Uani 1 1 d . . . C 2
H60 H 0.8665 0.3397 0.2788 0.054 Uiso 1 1 calc R U . C 2
C103 C -0.1043(2) 0.56074(9) -0.03811(8) 0.0477(7) Uani 1 1 d . . . G 2
H103 H -0.0497 0.5535 -0.0122 0.057 Uiso 1 1 calc R U . G 2
N11 N 0.43394(19) 0.78152(7) 0.47796(8) 0.0446(5) Uani 1 1 d . . . H 2
C1 C 0.5949(2) 0.74743(6) 0.45143(11) 0.0398(6) Uani 1 1 d . . . H 2
H1A H 0.5970 0.7377 0.4876 0.048 Uiso 1 1 calc R U . H 2
H1B H 0.6681 0.7582 0.4448 0.048 Uiso 1 1 calc R U . H 2
C15 C 0.3733(2) 0.81277(8) 0.46134(9) 0.0423(6) Uani 1 1 d . . . H 2
C36 C 0.4159(2) 0.68076(8) 0.46327(10) 0.0469(6) Uani 1 1 d . . . H 2
H36A H 0.4487 0.6626 0.4902 0.070 Uiso 1 1 calc R U . H 2
H36B H 0.3456 0.6693 0.4503 0.070 Uiso 1 1 calc R U . H 2
H36C H 0.4047 0.7083 0.4777 0.070 Uiso 1 1 calc R U . H 2
C37 C 0.6115(3) 0.66698(9) 0.29432(12) 0.0548(7) Uani 1 1 d . . . H 2
H37A H 0.6646 0.6872 0.2831 0.082 Uiso 1 1 calc R U . H 2
H37B H 0.5482 0.6664 0.2694 0.082 Uiso 1 1 calc R U . H 2
H37C H 0.6452 0.6395 0.2964 0.082 Uiso 1 1 calc R U . H 2
C17 C 0.2718(3) 0.82306(11) 0.48893(13) 0.0629(8) Uani 1 1 d . . . H 2
H17A H 0.2658 0.8042 0.5181 0.094 Uiso 1 1 calc R U . H 2
H17B H 0.2075 0.8201 0.4650 0.094 Uiso 1 1 calc R U . H 2
H17C H 0.2764 0.8516 0.5016 0.094 Uiso 1 1 calc R U . H 2
C22A C 0.3899(2) 0.93681(10) 0.35511(13) 0.0395(7) Uani 0.8 1 d . . P A 1
H22A H 0.4369 0.9596 0.3499 0.047 Uiso 0.8 1 calc R U P A 1
C20A C 0.2142(2) 0.90532(9) 0.34714(13) 0.0410(7) Uani 0.8 1 d . . P A 1
H20A H 0.1397 0.9065 0.3351 0.049 Uiso 0.8 1 calc R U P A 1
N91 N -0.21489(13) 0.58890(5) 0.11666(6) 0.0221(3) Uani 1 1 d . . . . .
C59 C 0.71247(19) 0.35468(8) 0.29616(12) 0.0468(7) Uani 1 1 d . . . . .
H59 H 0.6818 0.3283 0.2881 0.056 Uiso 1 1 calc R U . C 2
C23A C 0.4328(2) 0.90191(10) 0.37995(13) 0.0379(7) Uani 0.8 1 d . . P A 1
H23A H 0.5084 0.9009 0.3901 0.045 Uiso 0.8 1 calc R U P A 1
C19A C 0.2552(3) 0.87052(10) 0.37329(13) 0.0414(7) Uani 0.8 1 d . . P A 1
H19A H 0.2092 0.8478 0.3802 0.050 Uiso 0.8 1 calc R U P A 1
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O46 Mn1 O105 103.21(6) . 3_565
O46 Mn1 O66 96.93(6) . 1_455
O105 Mn1 O66 98.36(6) 3_565 1_455
O46 Mn1 N51 97.28(7) . .
O105 Mn1 N51 88.40(6) 3_565 .
O66 Mn1 N51 162.42(6) 1_455 .
O46 Mn1 N71 91.58(6) . .
O105 Mn1 N71 163.12(6) 3_565 .
O66 Mn1 N71 87.70(6) 1_455 .
N51 Mn1 N71 81.62(6) . .
O46 Mn1 O65 152.39(6) . 1_455
O105 Mn1 O65 90.75(6) 3_565 1_455
O66 Mn1 O65 57.05(5) 1_455 1_455
N51 Mn1 O65 106.94(6) . 1_455
N71 Mn1 O65 79.30(6) . 1_455
O46 Mn1 C64 124.91(6) . 1_455
O105 Mn1 C64 97.34(7) 3_565 1_455
O66 Mn1 C64 29.07(6) 1_455 1_455
N51 Mn1 C64 134.17(7) . 1_455
N71 Mn1 C64 80.32(7) . 1_455
O65 Mn1 C64 28.14(5) 1_455 1_455
O26 Mn3 O85 103.26(6) 2_545 .
O26 Mn3 O126 101.12(6) 2_545 1_655
O85 Mn3 O126 98.65(6) . 1_655
O26 Mn3 N111 96.75(6) 2_545 .
O85 Mn3 N111 91.30(6) . .
O126 Mn3 N111 156.90(6) 1_655 .
O26 Mn3 N91 92.95(6) 2_545 .
O85 Mn3 N91 162.33(6) . .
O126 Mn3 N91 84.84(6) 1_655 .
N111 Mn3 N91 79.71(6) . .
O86 Mn2 O25 94.24(8) . 2_545
O86 Mn2 O106 178.12(6) . 3_565
O25 Mn2 O106 84.34(8) 2_545 3_565
O86 Mn2 O45 87.15(7) . .
O25 Mn2 O45 178.44(7) 2_545 .
O106 Mn2 O45 94.26(8) 3_565 .
O86 Mn2 O66 90.98(6) . 1_455
O25 Mn2 O66 89.68(6) 2_545 1_455
O106 Mn2 O66 90.24(6) 3_565 1_455
O45 Mn2 O66 91.00(6) . 1_455
O86 Mn2 O126 87.13(6) . 1_655
O25 Mn2 O126 87.36(6) 2_545 1_655
O106 Mn2 O126 91.58(6) 3_565 1_655
O45 Mn2 O126 92.01(6) . 1_655
O66 Mn2 O126 176.36(5) 1_455 1_655
C64 O66 Mn1 95.26(12) . 1_655
C64 O66 Mn2 133.89(12) . 1_655
Mn1 O66 Mn2 108.43(6) 1_655 1_655
C84 O85 Mn3 125.51(13) . .
C104 O105 Mn1 128.93(13) . 3_565
C93 N92 N91 112.10(15) . .
C93 N92 C3 129.71(16) . .
N91 N92 C3 118.10(14) . .
C124 O126 Mn3 99.51(12) . 1_455
C124 O126 Mn2 135.92(12) . 1_455
Mn3 O126 Mn2 108.31(6) 1_455 1_455
C75 N71 N72 105.60(15) . .
C75 N71 Mn1 132.12(13) . .
N72 N71 Mn1 119.67(11) . .
C113 N112 N111 112.47(14) . .
C113 N112 C3 129.19(15) . .
N111 N112 C3 117.53(15) . .
C44 O46 Mn1 128.28(12) . .
C84 O86 Mn2 145.48(13) . .
C73 N72 N71 111.85(15) . .
C73 N72 C2 129.47(16) . .
N71 N72 C2 118.56(14) . .
C24 O26 Mn3 125.05(13) . 2
C64 O65 Mn1 85.83(12) . 1_655
C104 O106 Mn2 140.79(14) . 3_565
C115 N111 N112 105.45(15) . .
C115 N111 Mn3 129.04(13) . .
N112 N111 Mn3 124.00(11) . .
C53 N52 N51 112.32(16) . .
C53 N52 C2 129.97(17) . .
N51 N52 C2 117.28(15) . .
C55 N51 N52 105.70(16) . .
C55 N51 Mn1 129.25(14) . .
N52 N51 Mn1 123.58(12) . .
C44 O45 Mn2 141.43(15) . .
O46 C44 O45 126.44(18) . .
O46 C44 C41 116.81(17) . .
O45 C44 C41 116.75(19) . .
C19B C18 C23B 120.0 . .
C23A C18 C19A 120.2(2) . .
C19B C18 C14 119.59(13) . .
C23B C18 C14 120.40(13) . .
C20B C19B C18 120.0 . .
C20B C19B H19B 120.0 . .
C18 C19B H19B 120.0 . .
C19B C20B C21 120.0 . .
C19B C20B H20B 120.0 . .
C21 C20B H20B 120.0 . .
C22B C21 C20B 120.0 . .
C22A C21 C20A 118.9(2) . .
C22B C21 C24 120.61(11) . .
C20B C21 C24 119.30(12) . .
C21 C22B C23B 120.0 . .
C21 C22B H22B 120.0 . .
C23B C22B H22B 120.0 . .
C22B C23B C18 120.0 . .
C22B C23B H23B 120.0 . .
C18 C23B H23B 120.0 . .
N112 C3 N92 113.14(13) . .
N112 C3 H3A 109.0 . .
N92 C3 H3A 109.0 . .
N112 C3 H3B 109.0 . .
N92 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N72 C2 N52 110.52(16) . .
N72 C2 H2A 109.5 . .
N52 C2 H2A 109.5 . .
N72 C2 H2B 109.5 . .
N52 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
O25 C24 O26 125.25(18) . .
O25 C24 C21 118.04(17) . .
O26 C24 C21 116.70(15) . .
O65 C64 O66 121.18(18) . .
O65 C64 C61 121.23(18) . .
O66 C64 C61 117.56(18) . .
O65 C64 Mn1 66.04(10) . 1_655
O66 C64 Mn1 55.67(9) . 1_655
C61 C64 Mn1 168.58(15) . 1_655
C123 C122 C121 119.94(19) . .
C123 C122 H122 120.0 . .
C121 C122 H122 120.0 . .
C122 C121 C120 119.60(18) . .
C122 C121 C124 119.42(18) . .
C120 C121 C124 120.96(19) . .
O125 C124 O126 120.67(17) . .
O125 C124 C121 121.26(18) . .
O126 C124 C121 118.05(18) . .
N71 C75 C74 110.41(17) . .
N71 C75 C77 120.33(17) . .
C74 C75 C77 129.26(17) . .
N111 C115 C114 110.37(16) . .
N111 C115 C117 119.86(17) . .
C114 C115 C117 129.77(18) . .
C73 C74 C75 105.78(16) . .
C73 C74 C78 126.49(17) . .
C75 C74 C78 127.73(18) . .
N112 C113 C114 105.67(16) . .
N112 C113 C116 122.78(17) . .
C114 C113 C116 131.52(17) . .
C62 C63 C58 121.7(2) . .
C62 C63 H63 119.2 . .
C58 C63 H63 119.2 . .
C122 C123 C118 121.2(2) . .
C122 C123 H123 119.4 . .
C118 C123 H123 119.4 . .
O86 C84 O85 125.92(17) . .
O86 C84 C81 115.80(17) . 3_566
O85 C84 C81 118.28(17) . 3_566
C80 C81 C82 119.44(17) . .
C80 C81 C84 121.70(17) . 3_566
C82 C81 C84 118.85(17) . 3_566
C63 C62 C61 119.3(2) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C24 O25 Mn2 147.29(15) . 2
C113 C114 C115 106.03(16) . .
C113 C114 C118 128.30(17) . .
C115 C114 C118 125.67(17) . .
C93 C94 C95 105.33(17) . .
C93 C94 C98 126.41(18) . .
C95 C94 C98 128.26(19) . .
C53 C54 C55 105.71(17) . .
C53 C54 C58 129.04(19) . .
C55 C54 C58 125.2(2) . .
N52 C53 C54 105.89(17) . .
N52 C53 C56 123.29(19) . .
C54 C53 C56 130.76(18) . .
C119 C120 C121 120.1(2) . .
C119 C120 H120 120.0 . .
C121 C120 H120 120.0 . .
C82 C83 C78 121.19(19) . .
C82 C83 H83 119.4 . .
C78 C83 H83 119.4 . .
C115 C117 H11A 109.5 . .
C115 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
C115 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C83 C82 C81 120.21(18) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
N72 C73 C74 106.35(16) . .
N72 C73 C76 122.36(18) . .
C74 C73 C76 131.27(18) . .
N91 C95 C94 110.58(17) . .
N91 C95 C97 120.20(17) . .
C94 C95 C97 129.22(18) . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N51 C55 C54 110.38(18) . .
N51 C55 C57 120.31(19) . .
C54 C55 C57 129.3(2) . .
C81 C80 C79 120.10(18) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C42 C41 C40 119.1(2) . .
C42 C41 C44 121.38(19) . .
C40 C41 C44 119.24(18) . .
C59 C58 C63 118.2(2) . .
C59 C58 C54 122.9(2) . .
C63 C58 C54 118.9(2) . .
O106 C104 O105 126.44(18) . .
O106 C104 C101 116.24(18) . .
O105 C104 C101 117.31(18) . .
C60 C61 C62 119.7(2) . .
C60 C61 C64 120.8(2) . .
C62 C61 C64 119.50(19) . .
C120 C119 C118 120.10(19) . .
C120 C119 H119 119.9 . .
C118 C119 H119 119.9 . .
C80 C79 C78 120.88(18) . .
C80 C79 H79 119.6 . .
C78 C79 H79 119.6 . .
C123 C118 C119 118.80(18) . .
C123 C118 C114 119.50(18) . .
C119 C118 C114 121.63(18) . .
C113 C116 H11D 109.5 . .
C113 C116 H11E 109.5 . .
H11D C116 H11E 109.5 . .
C113 C116 H11F 109.5 . .
H11D C116 H11F 109.5 . .
H11E C116 H11F 109.5 . .
N92 C93 C94 106.19(16) . .
N92 C93 C96 122.82(18) . .
C94 C93 C96 130.99(18) . .
C83 C78 C79 118.15(18) . .
C83 C78 C74 121.53(18) . .
C79 C78 C74 120.33(17) . .
N12 C13 C14 107.7(2) . .
N12 C13 C16 121.5(2) . .
C14 C13 C16 130.7(2) . .
C13 N12 N11 111.0(2) . .
C13 N12 C1 131.3(2) . .
N11 N12 C1 117.6(2) . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C39 C40 C41 120.5(2) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C102 C101 C100 119.08(18) . .
C102 C101 C104 119.27(18) . .
C100 C101 C104 121.62(19) . .
N31 C35 C34 112.2(2) . .
N31 C35 C37 119.6(2) . .
C34 C35 C37 128.1(2) . .
C93 C96 H96A 109.5 . .
C93 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C93 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C100 C99 C98 120.6(2) . .
C100 C99 H99 119.7 . .
C98 C99 H99 119.7 . .
C33 N32 N31 111.76(19) . .
C33 N32 C1 129.5(2) . .
N31 N32 C1 117.9(2) . .
C101 C102 C103 120.5(2) . .
C101 C102 H102 119.8 . .
C103 C102 H102 119.8 . .
C43 C38 C39 118.2(2) . .
C43 C38 C34 121.39(19) . .
C39 C38 C34 120.4(2) . .
C103 C98 C99 118.15(19) . .
C103 C98 C94 121.74(19) . .
C99 C98 C94 120.10(18) . .
C35 N31 N32 104.0(2) . .
C38 C43 C42 121.2(2) . .
C38 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C41 C42 C43 120.3(2) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C101 C100 C99 120.6(2) . .
C101 C100 H100 119.7 . .
C99 C100 H100 119.7 . .
N32 C33 C34 107.2(2) . .
N32 C33 C36 123.3(2) . .
C34 C33 C36 129.5(2) . .
C13 C14 C15 104.5(2) . .
C13 C14 C18 127.1(2) . .
C15 C14 C18 128.2(2) . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C40 C39 C38 120.5(2) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C33 C34 C35 104.8(2) . .
C33 C34 C38 126.4(2) . .
C35 C34 C38 128.8(2) . .
C59 C60 C61 120.4(2) . .
C59 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C98 C103 C102 121.1(2) . .
C98 C103 H103 119.4 . .
C102 C103 H103 119.4 . .
C15 N11 N12 104.2(2) . .
N12 C1 N32 112.96(18) . .
N12 C1 H1A 109.0 . .
N32 C1 H1A 109.0 . .
N12 C1 H1B 109.0 . .
N32 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N11 C15 C14 112.6(2) . .
N11 C15 C17 118.8(2) . .
C14 C15 C17 128.6(2) . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C22A C23A 122.8(3) . .
C21 C22A H22A 118.6 . .
C23A C22A H22A 118.6 . .
C19A C20A C21 119.1(2) . .
C19A C20A H20A 120.5 . .
C21 C20A H20A 120.5 . .
C95 N91 N92 105.79(15) . .
C95 N91 Mn3 132.74(13) . .
N92 N91 Mn3 120.61(11) . .
C60 C59 C58 120.7(2) . .
C60 C59 H59 119.7 . .
C58 C59 H59 119.7 . .
C18 C23A C22A 120.8(2) . .
C18 C23A H23A 119.6 . .
C22A C23A H23A 119.6 . .
C20A C19A C18 118.2(3) . .
C20A C19A H19A 120.9 . .
C18 C19A H19A 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O46 2.0929(15) .
Mn1 O105 2.1159(14) 3_565
Mn1 O66 2.1833(14) 1_455
Mn1 N51 2.2089(17) .
Mn1 N71 2.3038(16) .
Mn1 O65 2.4122(15) 1_455
Mn1 C64 2.633(2) 1_455
Mn3 O26 2.0880(15) 2_545
Mn3 O85 2.1144(14) .
Mn3 O126 2.1700(14) 1_655
Mn3 N111 2.2221(16) .
Mn3 N91 2.3309(15) .
Mn2 O86 2.0953(15) .
Mn2 O25 2.1095(16) 2_545
Mn2 O106 2.1174(15) 3_565
Mn2 O45 2.1265(15) .
Mn2 O66 2.2235(14) 1_455
Mn2 O126 2.2511(14) 1_655
O66 C64 1.284(2) .
O66 Mn1 2.1832(14) 1_655
O66 Mn2 2.2235(14) 1_655
O85 C84 1.262(2) .
O105 C104 1.260(2) .
O105 Mn1 2.1161(14) 3_565
N92 C93 1.359(2) .
N92 N91 1.365(2) .
N92 C3 1.427(2) .
O126 C124 1.285(2) .
O126 Mn3 2.1701(14) 1_455
O126 Mn2 2.2511(14) 1_455
O125 C124 1.261(2) .
N71 C75 1.332(2) .
N71 N72 1.363(2) .
N112 C113 1.362(2) .
N112 N111 1.363(2) .
N112 C3 1.421(2) .
O46 C44 1.254(2) .
O86 C84 1.253(2) .
N72 C73 1.358(2) .
N72 C2 1.447(2) .
O26 C24 1.262(2) .
O26 Mn3 2.0880(15) 2
O65 C64 1.245(2) .
O65 Mn1 2.4121(15) 1_655
O106 C104 1.245(2) .
O106 Mn2 2.1173(15) 3_565
N111 C115 1.332(2) .
N52 C53 1.354(2) .
N52 N51 1.362(2) .
N52 C2 1.451(2) .
N51 C55 1.336(3) .
O45 C44 1.259(2) .
C44 C41 1.501(3) .
C18 C23A 1.329(3) .
C18 C19B 1.3900 .
C18 C23B 1.3900 .
C18 C19A 1.443(3) .
C18 C14 1.511(3) .
C19B C20B 1.3900 .
C19B H19B 0.9500 .
C20B C21 1.3900 .
C20B H20B 0.9500 .
C21 C22A 1.316(3) .
C21 C22B 1.3900 .
C21 C20A 1.452(3) .
C21 C24 1.504(2) .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C24 O25 1.236(2) .
C64 C61 1.499(3) .
C64 Mn1 2.633(2) 1_655
C122 C123 1.388(3) .
C122 C121 1.391(3) .
C122 H122 0.9500 .
C121 C120 1.400(3) .
C121 C124 1.489(3) .
C75 C74 1.412(3) .
C75 C77 1.497(3) .
C115 C114 1.418(3) .
C115 C117 1.497(3) .
C74 C73 1.380(3) .
C74 C78 1.476(3) .
C113 C114 1.385(3) .
C113 C116 1.490(3) .
C63 C62 1.378(3) .
C63 C58 1.400(3) .
C63 H63 0.9500 .
C123 C118 1.390(3) .
C123 H123 0.9500 .
C84 C81 1.499(2) 3_566
C81 C80 1.383(3) .
C81 C82 1.397(3) .
C81 C84 1.499(2) 3_566
C62 C61 1.392(3) .
C62 H62 0.9500 .
O25 Mn2 2.1095(16) 2
C114 C118 1.479(3) .
C94 C93 1.397(3) .
C94 C95 1.419(3) .
C94 C98 1.471(3) .
C54 C53 1.397(3) .
C54 C55 1.411(3) .
C54 C58 1.475(3) .
C53 C56 1.485(3) .
C120 C119 1.395(3) .
C120 H120 0.9500 .
C83 C82 1.386(3) .
C83 C78 1.393(3) .
C83 H83 0.9500 .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C82 H82 0.9500 .
C73 C76 1.485(3) .
C95 N91 1.334(2) .
C95 C97 1.490(3) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C55 C57 1.497(3) .
C80 C79 1.399(3) .
C80 H80 0.9500 .
C41 C42 1.370(3) .
C41 C40 1.397(3) .
C58 C59 1.386(3) .
C104 C101 1.508(3) .
C61 C60 1.388(3) .
C119 C118 1.405(3) .
C119 H119 0.9500 .
C79 C78 1.399(3) .
C79 H79 0.9500 .
C116 H11D 0.9800 .
C116 H11E 0.9800 .
C116 H11F 0.9800 .
C93 C96 1.485(3) .
C13 N12 1.350(3) .
C13 C14 1.360(3) .
C13 C16 1.533(4) .
N12 N11 1.377(3) .
N12 C1 1.430(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C40 C39 1.384(3) .
C40 H40 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C101 C102 1.383(3) .
C101 C100 1.385(3) .
C35 N31 1.322(3) .
C35 C34 1.409(4) .
C35 C37 1.524(4) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C99 C100 1.387(3) .
C99 C98 1.402(3) .
C99 H99 0.9500 .
N32 C33 1.351(3) .
N32 N31 1.380(3) .
N32 C1 1.443(3) .
C102 C103 1.390(3) .
C102 H102 0.9500 .
C38 C43 1.386(3) .
C38 C39 1.396(3) .
C38 C34 1.479(3) .
C98 C103 1.383(3) .
C43 C42 1.389(3) .
C43 H43 0.9500 .
C42 H42 0.9500 .
C100 H100 0.9500 .
C33 C34 1.369(3) .
C33 C36 1.514(4) .
C14 C15 1.399(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C39 H39 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C60 C59 1.384(3) .
C60 H60 0.9500 .
C103 H103 0.9500 .
N11 C15 1.312(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C15 C17 1.514(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C22A C23A 1.387(4) .
C22A H22A 0.9500 .
C20A C19A 1.392(4) .
C20A H20A 0.9500 .
C59 H59 0.9500 .
C23A H23A 0.9500 .
C19A H19A 0.9500 .
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
C75 N71 N72 C73 -0.8(2) . . . .
Mn1 N71 N72 C73 163.05(13) . . . .
C75 N71 N72 C2 -177.28(17) . . . .
Mn1 N71 N72 C2 -13.4(2) . . . .
C113 N112 N111 C115 -0.4(2) . . . .
C3 N112 N111 C115 -171.03(15) . . . .
C113 N112 N111 Mn3 166.70(12) . . . .
C3 N112 N111 Mn3 -3.9(2) . . . .
C53 N52 N51 C55 -0.4(2) . . . .
C2 N52 N51 C55 172.88(17) . . . .
C53 N52 N51 Mn1 -167.67(13) . . . .
C2 N52 N51 Mn1 5.6(2) . . . .
Mn1 O46 C44 O45 7.2(3) . . . .
Mn1 O46 C44 C41 -172.71(13) . . . .
Mn2 O45 C44 O46 6.2(4) . . . .
Mn2 O45 C44 C41 -173.96(17) . . . .
C23A C18 C19B C20B 69.19(15) . . . .
C23B C18 C19B C20B 0.0 . . . .
C19A C18 C19B C20B -55.35(15) . . . .
C14 C18 C19B C20B -179.13(18) . . . .
C18 C19B C20B C21 0.0 . . . .
C19B C20B C21 C22A -68.93(18) . . . .
C19B C20B C21 C22B 0.0 . . . .
C19B C20B C21 C20A 54.37(14) . . . .
C19B C20B C21 C24 176.65(16) . . . .
C22A C21 C22B C23B 51.97(16) . . . .
C20B C21 C22B C23B 0.0 . . . .
C20A C21 C22B C23B -72.35(15) . . . .
C24 C21 C22B C23B -176.61(16) . . . .
C21 C22B C23B C18 0.0 . . . .
C23A C18 C23B C22B -52.95(15) . . . .
C19B C18 C23B C22B 0.0 . . . .
C19A C18 C23B C22B 72.91(16) . . . .
C14 C18 C23B C22B 179.13(19) . . . .
C113 N112 C3 N92 -102.3(2) . . . .
N111 N112 C3 N92 66.5(2) . . . .
C93 N92 C3 N112 108.7(2) . . . .
N91 N92 C3 N112 -67.4(2) . . . .
C73 N72 C2 N52 -104.1(2) . . . .
N71 N72 C2 N52 71.7(2) . . . .
C53 N52 C2 N72 104.5(2) . . . .
N51 N52 C2 N72 -67.3(2) . . . .
Mn3 O26 C24 O25 10.8(3) 2 . . .
Mn3 O26 C24 C21 -168.04(14) 2 . . .
C22A C21 C24 O25 163.0(3) . . . .
C22B C21 C24 O25 48.5(2) . . . .
C20B C21 C24 O25 -128.12(17) . . . .
C20A C21 C24 O25 -18.9(3) . . . .
C22A C21 C24 O26 -18.0(3) . . . .
C22B C21 C24 O26 -132.53(14) . . . .
C20B C21 C24 O26 50.8(2) . . . .
C20A C21 C24 O26 160.0(2) . . . .
Mn1 O65 C64 O66 7.97(18) 1_655 . . .
Mn1 O65 C64 C61 -170.05(18) 1_655 . . .
Mn1 O66 C64 O65 -8.8(2) 1_655 . . .
Mn2 O66 C64 O65 113.13(19) 1_655 . . .
Mn1 O66 C64 C61 169.26(16) 1_655 . . .
Mn2 O66 C64 C61 -68.8(2) 1_655 . . .
Mn2 O66 C64 Mn1 121.95(16) 1_655 . . 1_655
C123 C122 C121 C120 4.0(3) . . . .
C123 C122 C121 C124 -174.91(18) . . . .
Mn3 O126 C124 O125 9.76(19) 1_455 . . .
Mn2 O126 C124 O125 -119.36(18) 1_455 . . .
Mn3 O126 C124 C121 -168.73(14) 1_455 . . .
Mn2 O126 C124 C121 62.2(2) 1_455 . . .
C122 C121 C124 O125 -170.86(18) . . . .
C120 C121 C124 O125 10.2(3) . . . .
C122 C121 C124 O126 7.6(3) . . . .
C120 C121 C124 O126 -171.29(18) . . . .
N72 N71 C75 C74 0.6(2) . . . .
Mn1 N71 C75 C74 -160.38(14) . . . .
N72 N71 C75 C77 -178.4(2) . . . .
Mn1 N71 C75 C77 20.6(3) . . . .
N112 N111 C115 C114 0.8(2) . . . .
Mn3 N111 C115 C114 -165.37(13) . . . .
N112 N111 C115 C117 -178.58(18) . . . .
Mn3 N111 C115 C117 15.2(3) . . . .
N71 C75 C74 C73 -0.2(2) . . . .
C77 C75 C74 C73 178.7(2) . . . .
N71 C75 C74 C78 178.8(2) . . . .
C77 C75 C74 C78 -2.3(4) . . . .
N111 N112 C113 C114 -0.2(2) . . . .
C3 N112 C113 C114 169.07(17) . . . .
N111 N112 C113 C116 -178.36(17) . . . .
C3 N112 C113 C116 -9.1(3) . . . .
C121 C122 C123 C118 0.4(3) . . . .
Mn2 O86 C84 O85 11.9(4) . . . .
Mn2 O86 C84 C81 -167.70(19) . . . 3_566
Mn3 O85 C84 O86 -10.7(3) . . . .
Mn3 O85 C84 C81 168.84(13) . . . 3_566
C58 C63 C62 C61 -0.3(4) . . . .
O26 C24 O25 Mn2 -12.2(5) . . . 2
C21 C24 O25 Mn2 166.7(2) . . . 2
N112 C113 C114 C115 0.7(2) . . . .
C116 C113 C114 C115 178.6(2) . . . .
N112 C113 C114 C118 -179.22(19) . . . .
C116 C113 C114 C118 -1.3(4) . . . .
N111 C115 C114 C113 -1.0(2) . . . .
C117 C115 C114 C113 178.4(2) . . . .
N111 C115 C114 C118 178.94(19) . . . .
C117 C115 C114 C118 -1.7(4) . . . .
N51 N52 C53 C54 0.2(2) . . . .
C2 N52 C53 C54 -171.98(19) . . . .
N51 N52 C53 C56 177.6(2) . . . .
C2 N52 C53 C56 5.4(3) . . . .
C55 C54 C53 N52 0.1(2) . . . .
C58 C54 C53 N52 177.9(2) . . . .
C55 C54 C53 C56 -177.0(2) . . . .
C58 C54 C53 C56 0.8(4) . . . .
C122 C121 C120 C119 -4.2(3) . . . .
C124 C121 C120 C119 174.76(18) . . . .
C78 C83 C82 C81 -1.4(4) . . . .
C80 C81 C82 C83 0.4(3) . . . .
C84 C81 C82 C83 -178.6(2) 3_566 . . .
N71 N72 C73 C74 0.7(2) . . . .
C2 N72 C73 C74 176.66(19) . . . .
N71 N72 C73 C76 179.4(2) . . . .
C2 N72 C73 C76 -4.6(3) . . . .
C75 C74 C73 N72 -0.3(2) . . . .
C78 C74 C73 N72 -179.3(2) . . . .
C75 C74 C73 C76 -178.8(2) . . . .
C78 C74 C73 C76 2.2(4) . . . .
C93 C94 C95 N91 0.8(3) . . . .
C98 C94 C95 N91 -179.3(2) . . . .
C93 C94 C95 C97 179.9(3) . . . .
C98 C94 C95 C97 -0.2(4) . . . .
N52 N51 C55 C54 0.4(2) . . . .
Mn1 N51 C55 C54 166.73(15) . . . .
N52 N51 C55 C57 -179.2(2) . . . .
Mn1 N51 C55 C57 -12.9(3) . . . .
C53 C54 C55 N51 -0.3(3) . . . .
C58 C54 C55 N51 -178.3(2) . . . .
C53 C54 C55 C57 179.3(2) . . . .
C58 C54 C55 C57 1.3(4) . . . .
C82 C81 C80 C79 1.2(4) . . . .
C84 C81 C80 C79 -179.8(2) 3_566 . . .
O46 C44 C41 C42 -20.9(3) . . . .
O45 C44 C41 C42 159.2(2) . . . .
O46 C44 C41 C40 153.2(2) . . . .
O45 C44 C41 C40 -26.6(3) . . . .
C62 C63 C58 C59 1.7(4) . . . .
C62 C63 C58 C54 -175.4(2) . . . .
C53 C54 C58 C59 54.9(4) . . . .
C55 C54 C58 C59 -127.7(3) . . . .
C53 C54 C58 C63 -128.1(3) . . . .
C55 C54 C58 C63 49.4(3) . . . .
Mn2 O106 C104 O105 7.5(5) 3_565 . . .
Mn2 O106 C104 C101 -173.39(19) 3_565 . . .
Mn1 O105 C104 O106 -13.1(4) 3_565 . . .
Mn1 O105 C104 C101 167.78(15) 3_565 . . .
C63 C62 C61 C60 -1.5(4) . . . .
C63 C62 C61 C64 178.2(2) . . . .
O65 C64 C61 C60 -12.5(3) . . . .
O66 C64 C61 C60 169.4(2) . . . .
Mn1 C64 C61 C60 -139.6(7) 1_655 . . .
O65 C64 C61 C62 167.8(2) . . . .
O66 C64 C61 C62 -10.2(3) . . . .
Mn1 C64 C61 C62 40.8(9) 1_655 . . .
C121 C120 C119 C118 -0.1(3) . . . .
C81 C80 C79 C78 -2.0(4) . . . .
C122 C123 C118 C119 -4.7(3) . . . .
C122 C123 C118 C114 172.55(19) . . . .
C120 C119 C118 C123 4.5(3) . . . .
C120 C119 C118 C114 -172.66(19) . . . .
C113 C114 C118 C123 133.3(2) . . . .
C115 C114 C118 C123 -46.6(3) . . . .
C113 C114 C118 C119 -49.6(3) . . . .
C115 C114 C118 C119 130.5(2) . . . .
N91 N92 C93 C94 -0.6(2) . . . .
C3 N92 C93 C94 -176.96(18) . . . .
N91 N92 C93 C96 179.4(2) . . . .
C3 N92 C93 C96 3.0(3) . . . .
C95 C94 C93 N92 -0.1(2) . . . .
C98 C94 C93 N92 -180.0(2) . . . .
C95 C94 C93 C96 179.9(2) . . . .
C98 C94 C93 C96 0.0(4) . . . .
C82 C83 C78 C79 0.6(4) . . . .
C82 C83 C78 C74 -179.0(2) . . . .
C80 C79 C78 C83 1.1(4) . . . .
C80 C79 C78 C74 -179.3(2) . . . .
C73 C74 C78 C83 -141.0(2) . . . .
C75 C74 C78 C83 40.2(4) . . . .
C73 C74 C78 C79 39.4(4) . . . .
C75 C74 C78 C79 -139.4(2) . . . .
C14 C13 N12 N11 -1.8(3) . . . .
C16 C13 N12 N11 -178.19(19) . . . .
C14 C13 N12 C1 175.1(2) . . . .
C16 C13 N12 C1 -1.3(4) . . . .
C42 C41 C40 C39 0.4(4) . . . .
C44 C41 C40 C39 -173.9(2) . . . .
O106 C104 C101 C102 16.0(4) . . . .
O105 C104 C101 C102 -164.8(2) . . . .
O106 C104 C101 C100 -165.9(2) . . . .
O105 C104 C101 C100 13.3(3) . . . .
C100 C101 C102 C103 1.3(4) . . . .
C104 C101 C102 C103 179.4(3) . . . .
C100 C99 C98 C103 -0.7(4) . . . .
C100 C99 C98 C94 178.8(2) . . . .
C93 C94 C98 C103 141.0(3) . . . .
C95 C94 C98 C103 -38.9(4) . . . .
C93 C94 C98 C99 -38.5(4) . . . .
C95 C94 C98 C99 141.6(3) . . . .
C34 C35 N31 N32 1.1(3) . . . .
C37 C35 N31 N32 -179.7(2) . . . .
C33 N32 N31 C35 -2.0(3) . . . .
C1 N32 N31 C35 -173.03(19) . . . .
C39 C38 C43 C42 2.7(4) . . . .
C34 C38 C43 C42 -176.8(3) . . . .
C40 C41 C42 C43 2.7(4) . . . .
C44 C41 C42 C43 176.9(2) . . . .
C38 C43 C42 C41 -4.3(4) . . . .
C102 C101 C100 C99 -1.6(4) . . . .
C104 C101 C100 C99 -179.6(2) . . . .
C98 C99 C100 C101 1.3(4) . . . .
N31 N32 C33 C34 2.2(2) . . . .
C1 N32 C33 C34 171.8(2) . . . .
N31 N32 C33 C36 -175.8(2) . . . .
C1 N32 C33 C36 -6.1(3) . . . .
N12 C13 C14 C15 2.1(3) . . . .
C16 C13 C14 C15 178.0(2) . . . .
N12 C13 C14 C18 177.02(19) . . . .
C16 C13 C14 C18 -7.0(4) . . . .
C23A C18 C14 C13 -46.2(4) . . . .
C19B C18 C14 C13 -115.6(2) . . . .
C23B C18 C14 C13 65.2(3) . . . .
C19A C18 C14 C13 134.1(3) . . . .
C23A C18 C14 C15 127.6(3) . . . .
C19B C18 C14 C15 58.1(3) . . . .
C23B C18 C14 C15 -121.0(2) . . . .
C19A C18 C14 C15 -52.1(3) . . . .
C41 C40 C39 C38 -1.9(4) . . . .
C43 C38 C39 C40 0.4(4) . . . .
C34 C38 C39 C40 179.9(2) . . . .
N32 C33 C34 C35 -1.3(2) . . . .
C36 C33 C34 C35 176.5(2) . . . .
N32 C33 C34 C38 -179.7(2) . . . .
C36 C33 C34 C38 -1.9(4) . . . .
N31 C35 C34 C33 0.1(3) . . . .
C37 C35 C34 C33 -179.0(3) . . . .
N31 C35 C34 C38 178.4(2) . . . .
C37 C35 C34 C38 -0.7(4) . . . .
C43 C38 C34 C33 -65.9(3) . . . .
C39 C38 C34 C33 114.6(3) . . . .
C43 C38 C34 C35 116.2(3) . . . .
C39 C38 C34 C35 -63.3(3) . . . .
C62 C61 C60 C59 1.8(4) . . . .
C64 C61 C60 C59 -177.8(3) . . . .
C99 C98 C103 C102 0.4(5) . . . .
C94 C98 C103 C102 -179.1(3) . . . .
C101 C102 C103 C98 -0.7(5) . . . .
C13 N12 N11 C15 0.7(3) . . . .
C1 N12 N11 C15 -176.6(2) . . . .
C13 N12 C1 N32 -80.5(3) . . . .
N11 N12 C1 N32 96.2(3) . . . .
C33 N32 C1 N12 -72.8(3) . . . .
N31 N32 C1 N12 96.4(3) . . . .
N12 N11 C15 C14 0.7(3) . . . .
N12 N11 C15 C17 179.3(2) . . . .
C13 C14 C15 N11 -1.7(3) . . . .
C18 C14 C15 N11 -176.6(2) . . . .
C13 C14 C15 C17 179.8(3) . . . .
C18 C14 C15 C17 4.9(5) . . . .
C22B C21 C22A C23A -52.5(3) . . . .
C20B C21 C22A C23A 73.6(3) . . . .
C20A C21 C22A C23A 1.0(5) . . . .
C24 C21 C22A C23A 179.0(3) . . . .
C22A C21 C20A C19A 0.8(4) . . . .
C22B C21 C20A C19A 71.5(3) . . . .
C20B C21 C20A C19A -52.8(3) . . . .
C24 C21 C20A C19A -177.3(3) . . . .
C94 C95 N91 N92 -1.1(2) . . . .
C97 C95 N91 N92 179.7(2) . . . .
C94 C95 N91 Mn3 167.98(15) . . . .
C97 C95 N91 Mn3 -11.2(3) . . . .
C93 N92 N91 C95 1.1(2) . . . .
C3 N92 N91 C95 177.91(16) . . . .
C93 N92 N91 Mn3 -169.64(13) . . . .
C3 N92 N91 Mn3 7.2(2) . . . .
C61 C60 C59 C58 -0.4(5) . . . .
C63 C58 C59 C60 -1.4(4) . . . .
C54 C58 C59 C60 175.7(3) . . . .
C19B C18 C23A C22A -70.7(3) . . . .
C23B C18 C23A C22A 55.2(3) . . . .
C19A C18 C23A C22A 1.5(5) . . . .
C14 C18 C23A C22A -178.2(3) . . . .
C21 C22A C23A C18 -2.2(5) . . . .
C21 C20A C19A C18 -1.5(5) . . . .
C23A C18 C19A C20A 0.3(5) . . . .
C19B C18 C19A C20A 54.8(3) . . . .
C23B C18 C19A C20A -69.3(3) . . . .
C14 C18 C19A C20A -180.0(3) . . . .
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 -0.494 0.107 0.145 4379 1293 ' '
