#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:33:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225575.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_7225575
loop_
_publ_author_name
'Gao, Heng Ya'
'Zhang, Le'
'Yan, Chang Sheng'
'Meng, Li Na'
'Li, Jian Qiang'
'Meng, Pan Pan'
'Gong, Le Le'
'Luo, Feng'
_publ_section_title
;
 In situ identification and absolute separation of small molecules by
 single crystal X-ray diffraction in metal--organic frameworks
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5429
_journal_paper_doi               10.1039/C6CE01085G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H66 Mn3 N12 O17.5'
_chemical_formula_weight         1400.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.181(3)
_cell_angle_beta                 98.392(3)
_cell_angle_gamma                107.518(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5248(6)
_cell_length_b                   15.4562(9)
_cell_length_c                   18.8105(11)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.34
_cell_volume                     3153.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37138
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.097
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         10942
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1227P)²+18.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7365
_reflns_number_total             10942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01085g2.cif
_cod_data_source_block           DMF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225572--7225575.cif.
;
_cod_original_formula_sum        'C60 H66 Mn3 N12 O17.50'
_cod_database_code               7225575
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.2404(6) 0.6791(4) 0.1829(3) 0.0230(14) Uani 1 1 d . . .
C2 C 0.8039(7) 0.8152(4) 0.3072(4) 0.0300(16) Uani 1 1 d . . .
C3 C 0.7019(6) 0.4971(4) 0.2184(4) 0.0256(14) Uani 1 1 d . . .
C4 C 0.8378(6) 0.5464(4) 0.2225(3) 0.0229(14) Uani 1 1 d . . .
C5 C 0.2159(6) -0.0540(4) 0.2669(3) 0.0258(15) Uani 1 1 d . . .
C6 C 1.3204(6) 0.7587(4) 0.1501(3) 0.0230(14) Uani 1 1 d . . .
C7 C 0.6641(6) 0.4079(4) 0.2346(4) 0.0263(15) Uani 1 1 d . . .
H7 H 0.7219 0.3776 0.2471 0.032 Uiso 1 1 calc R U .
C8 C 0.3913(6) 0.0872(4) 0.2608(4) 0.0271(15) Uani 1 1 d . . .
H8 H 0.3341 0.1187 0.2517 0.033 Uiso 1 1 calc R U .
C9 C 1.2727(6) 0.8258(4) 0.1216(4) 0.0260(15) Uani 1 1 d . . .
H9 H 1.1916 0.8228 0.1241 0.031 Uiso 1 1 calc R U .
C10 C 0.5382(6) 0.3623(4) 0.2325(4) 0.0303(16) Uani 1 1 d . . .
C11 C 1.0762(6) 1.1359(4) -0.1216(4) 0.0267(15) Uani 1 1 d . . .
C12 C 0.7562(7) 0.6638(5) 0.3607(4) 0.0299(16) Uani 1 1 d . . .
H12 H 0.8382 0.6661 0.3630 0.036 Uiso 1 1 calc R U .
C13 C 0.5168(6) 0.1322(4) 0.2652(4) 0.0298(16) Uani 1 1 d . . .
C14 C 1.0989(6) 1.1249(4) -0.0412(4) 0.0262(15) Uani 1 1 d . . .
C15 C 0.8892(7) 0.3615(5) 0.6255(4) 0.0370(18) Uani 1 1 d . . .
C16 C 1.3473(6) 0.8974(4) 0.0893(4) 0.0279(15) Uani 1 1 d . . .
C17 C 1.1545(6) 1.0621(4) -0.0147(4) 0.0286(15) Uani 1 1 d . . .
H17 H 1.1815 1.0278 -0.0461 0.034 Uiso 1 1 calc R U .
C18 C 0.4377(6) -0.0519(5) 0.2838(4) 0.0312(16) Uani 1 1 d . . .
H18 H 0.4108 -0.1142 0.2889 0.037 Uiso 1 1 calc R U .
C19 C 1.1703(6) 1.0498(4) 0.0589(4) 0.0281(15) Uani 1 1 d . . .
C20 C 0.3528(6) -0.0049(4) 0.2701(4) 0.0269(15) Uani 1 1 d . . .
C21 C 1.4671(7) 0.9018(5) 0.0841(4) 0.0348(17) Uani 1 1 d . . .
H21 H 1.5151 0.9480 0.0603 0.042 Uiso 1 1 calc R U .
C22 C 1.0746(7) 1.1640(5) 0.0793(4) 0.0354(17) Uani 1 1 d . . .
H22 H 1.0483 1.1988 0.1105 0.042 Uiso 1 1 calc R U .
C23 C 0.4910(7) 0.4987(5) 0.1978(5) 0.042(2) Uani 1 1 d . . .
H23 H 0.4335 0.5292 0.1853 0.050 Uiso 1 1 calc R U .
C24 C 0.6028(7) 0.0852(5) 0.2806(4) 0.0371(18) Uani 1 1 d . . .
H24 H 0.6868 0.1154 0.2846 0.045 Uiso 1 1 calc R U .
C25 C 1.2148(7) 0.4116(5) 0.3325(4) 0.0346(17) Uani 1 1 d . . .
H25 H 1.2453 0.4653 0.3618 0.042 Uiso 1 1 d R U .
C26 C 0.5614(7) -0.0069(5) 0.2897(5) 0.0387(19) Uani 1 1 d . . .
H26 H 0.6180 -0.0388 0.3000 0.046 Uiso 1 1 calc R U .
C27 C 1.4425(6) 0.7650(5) 0.1464(4) 0.0321(16) Uani 1 1 d . . .
H27 H 1.4749 0.7205 0.1654 0.039 Uiso 1 1 calc R U .
C28 C 0.7145(6) 0.7335(5) 0.3316(4) 0.0291(15) Uani 1 1 d . . .
C29 C 1.0600(7) 1.1758(5) 0.0062(4) 0.0343(17) Uani 1 1 d . . .
H29 H 1.0234 1.2187 -0.0114 0.041 Uiso 1 1 calc R U .
C30 C 0.4532(7) 0.4085(5) 0.2152(5) 0.0400(19) Uani 1 1 d . . .
H30 H 0.3700 0.3790 0.2152 0.048 Uiso 1 1 calc R U .
C31 C 1.5154(7) 0.8365(5) 0.1149(4) 0.0387(19) Uani 1 1 d . . .
H31 H 1.5976 0.8412 0.1142 0.046 Uiso 1 1 calc R U .
C32 C 1.1083(8) 0.4152(5) -0.0484(4) 0.0414(19) Uani 1 1 d . . .
H32A H 1.1923 0.4535 -0.0378 0.062 Uiso 1 1 calc R U .
H32B H 1.0642 0.4397 -0.0860 0.062 Uiso 1 1 calc R U .
H32C H 1.1062 0.3551 -0.0640 0.062 Uiso 1 1 calc R U .
C33 C 0.8421(7) 0.4311(5) 0.5099(4) 0.0379(18) Uani 1 1 d . . .
H33 H 0.8042 0.4647 0.5348 0.045 Uiso 1 1 calc R U .
C34 C 0.8929(7) 0.3703(5) 0.5448(4) 0.0365(17) Uani 1 1 d . . .
C35 C 0.6152(7) 0.5423(5) 0.1993(4) 0.0352(17) Uani 1 1 d . . .
H35 H 0.6412 0.6025 0.1875 0.042 Uiso 1 1 calc R U .
C36 C 0.6735(7) 0.5916(5) 0.3861(4) 0.0363(17) Uani 1 1 d . . .
C37 C 0.8480(8) 0.4419(5) 0.4371(4) 0.0418(19) Uani 1 1 d . . .
C38 C 1.1107(7) 0.4520(5) 0.0787(4) 0.0332(17) Uani 1 1 d . . .
H38 H 1.1945 0.4825 0.0824 0.040 Uiso 1 1 d R U .
C39 C 0.9174(8) 0.3610(5) 0.0079(5) 0.048(2) Uani 1 1 d . . .
H39A H 0.8974 0.3383 0.0532 0.072 Uiso 1 1 d R U .
H39B H 0.8979 0.3111 -0.0275 0.072 Uiso 1 1 d R U .
H39C H 0.8706 0.4012 -0.0073 0.072 Uiso 1 1 d R U .
C40 C 0.5917(7) 0.7288(6) 0.3272(5) 0.047(2) Uani 1 1 d . . .
H40 H 0.5647 0.7750 0.3068 0.057 Uiso 1 1 calc R U .
C41 C 0.9087(8) 0.3955(5) 0.3998(4) 0.0424(19) Uani 1 1 d . . .
H41 H 0.9165 0.4064 0.3520 0.051 Uiso 1 1 calc R U .
C42 C 0.8435(8) 1.0890(5) 0.1935(5) 0.044(2) Uani 1 1 d . . .
H42 H 0.7997 1.0339 0.1679 0.053 Uiso 1 1 d R U .
C43 C 1.2004(8) 0.2521(5) 0.3146(5) 0.051(2) Uani 1 1 d . . .
H43A H 1.1575 0.2587 0.2683 0.076 Uiso 1 1 d R U .
H43B H 1.1455 0.2083 0.3396 0.076 Uiso 1 1 d R U .
H43C H 1.2694 0.2316 0.3083 0.076 Uiso 1 1 d R U .
C44 C 0.8810(9) 1.2517(5) 0.2086(6) 0.056(2) Uani 1 1 d . . .
H44A H 0.9337 1.2452 0.2513 0.083 Uiso 1 1 d R U .
H44B H 0.8216 1.2788 0.2217 0.083 Uiso 1 1 d R U .
H44C H 0.9296 1.2899 0.1773 0.083 Uiso 1 1 d R U .
C45 C 0.9505(8) 0.3213(5) 0.5070(4) 0.046(2) Uani 1 1 d . . .
H45 H 0.9849 0.2803 0.5304 0.055 Uiso 1 1 calc R U .
C46 C 0.9571(8) 0.3336(6) 0.4336(5) 0.049(2) Uani 1 1 d . . .
H46 H 0.9942 0.2999 0.4082 0.059 Uiso 1 1 calc R U .
C47 C 0.7194(9) 1.1571(6) 0.1117(6) 0.061(3) Uani 1 1 d . . .
H47A H 0.6936 1.0976 0.0874 0.092 Uiso 1 1 d R U .
H47B H 0.7490 1.2020 0.0786 0.092 Uiso 1 1 d R U .
H47C H 0.6508 1.1679 0.1296 0.092 Uiso 1 1 d R U .
C48 C 0.5089(8) 0.6565(6) 0.3527(6) 0.059(3) Uani 1 1 d . . .
H48 H 0.4264 0.6533 0.3494 0.071 Uiso 1 1 calc R U .
C49 C 0.5520(8) 0.5883(6) 0.3836(5) 0.056(2) Uani 1 1 d . . .
H49 H 0.4982 0.5401 0.4027 0.067 Uiso 1 1 calc R U .
C50 C 1.3227(11) 0.3442(7) 0.4249(6) 0.078(3) Uani 1 1 d . . .
H50A H 1.3316 0.4000 0.4518 0.117 Uiso 1 1 d R U .
H50B H 1.4022 0.3424 0.4166 0.117 Uiso 1 1 d R U .
H50C H 1.2864 0.2936 0.4517 0.117 Uiso 1 1 d R U .
C51 C 1.0738(16) 0.9673(10) 0.4274(8) 0.148(7) Uani 1 1 d D U .
H51 H 1.0471 0.9048 0.4164 0.178 Uiso 1 1 d R U .
C52 C 1.1293(7) 1.0993(5) 0.1057(4) 0.0334(17) Uani 1 1 d . . .
H52 H 1.1380 1.0898 0.1546 0.040 Uiso 1 1 calc R U .
C53 C 1.194(2) 0.9279(16) 0.5356(17) 0.45(3) Uani 1 1 d D U .
H53A H 1.1218 0.8787 0.5400 0.675 Uiso 1 1 d R U .
H53B H 1.2299 0.9591 0.5820 0.675 Uiso 1 1 d R U .
H53C H 1.2528 0.9043 0.5172 0.675 Uiso 1 1 d R U .
C54 C 1.2090(19) 1.0953(7) 0.5067(9) 0.214(14) Uani 1 1 d D U .
H54A H 1.2432 1.1241 0.4665 0.320 Uiso 1 1 d R U .
H54B H 1.2734 1.1042 0.5473 0.320 Uiso 1 1 d R U .
H54C H 1.1480 1.1215 0.5187 0.320 Uiso 1 1 d R U .
C55 C 0.5947(12) 0.3609(8) 0.0209(8) 0.092(4) Uani 1 1 d . . .
H55 H 0.6490 0.3372 0.0496 0.110 Uiso 1 1 d R U .
C56 C 0.3806(13) 0.3531(11) -0.0171(10) 0.128(6) Uani 1 1 d . . .
H56A H 0.4136 0.4147 -0.0295 0.192 Uiso 1 1 d R U .
H56B H 0.3181 0.3496 0.0122 0.192 Uiso 1 1 d R U .
H56C H 0.3454 0.3143 -0.0603 0.192 Uiso 1 1 d R U .
C57 C 0.4308(11) 0.2427(8) 0.0603(7) 0.084(4) Uani 1 1 d . . .
H57A H 0.3840 0.1927 0.0265 0.126 Uiso 1 1 d R U .
H57B H 0.3795 0.2532 0.0934 0.126 Uiso 1 1 d R U .
H57C H 0.5000 0.2286 0.0865 0.126 Uiso 1 1 d R U .
C58 C 0.526(3) 0.0659(11) 0.4611(10) 0.66(7) Uani 1 1 d D U .
H58 H 0.5073 0.0581 0.4111 0.794 Uiso 1 1 d R U .
C59 C 0.582(2) 0.2311(10) 0.4536(10) 0.175(9) Uani 1 1 d D . .
H59A H 0.6509 0.2435 0.4280 0.263 Uiso 1 1 d R U .
H59B H 0.5914 0.2828 0.4856 0.263 Uiso 1 1 d R U .
H59C H 0.5072 0.2193 0.4199 0.263 Uiso 1 1 d R U .
C60 C 0.678(3) 0.1617(18) 0.5592(10) 0.45(3) Uani 1 1 d D U .
H60A H 0.6456 0.1234 0.5958 0.681 Uiso 1 1 d R U .
H60B H 0.7080 0.2239 0.5783 0.681 Uiso 1 1 d R U .
H60C H 0.7434 0.1442 0.5436 0.681 Uiso 1 1 d R U .
Mn1 Mn 1.10289(9) 0.53240(6) 0.23386(5) 0.0249(3) Uani 1 1 d . . .
Mn2 Mn 1.02230(9) 0.74753(6) 0.24350(5) 0.0218(3) Uani 1 1 d . . .
Mn3 Mn 0.95985(10) 0.96239(7) 0.27100(6) 0.0294(3) Uani 1 1 d . . .
N1 N 0.8175(6) 1.1629(4) 0.1717(4) 0.0443(17) Uani 1 1 d . . .
N2 N 1.0506(6) 0.4111(4) 0.0163(3) 0.0350(14) Uani 1 1 d . . .
N3 N 1.2439(6) 0.3390(4) 0.3561(4) 0.0413(16) Uani 1 1 d . . .
N4 N 0.4888(5) 0.2690(4) 0.2473(3) 0.0337(14) Uani 1 1 d . . .
N5 N 0.5665(5) 0.2267(4) 0.2542(3) 0.0343(14) Uani 1 1 d . . .
N6 N 0.7095(6) 0.5206(4) 0.4212(3) 0.0394(16) Uani 1 1 d . . .
N7 N 0.8028(7) 0.5081(4) 0.3990(4) 0.0439(17) Uani 1 1 d . . .
N8 N 1.3023(5) 0.9679(4) 0.0582(3) 0.0295(13) Uani 1 1 d . . .
N9 N 1.2214(5) 0.9837(4) 0.0897(3) 0.0284(13) Uani 1 1 d . . .
N10 N 1.1559(14) 0.9960(7) 0.4899(7) 0.131(5) Uani 1 1 d D U .
N11 N 0.4750(7) 0.3253(5) 0.0210(4) 0.0536(19) Uani 1 1 d . . .
N12 N 0.5791(19) 0.1499(13) 0.4960(8) 0.264(13) Uani 1 1 d D U .
O1 O 1.2813(4) 0.6158(3) 0.2012(3) 0.0319(11) Uani 1 1 d . . .
O2 O 1.1306(4) 0.6758(3) 0.1882(2) 0.0249(10) Uani 1 1 d . . .
O3 O 0.8457(5) 0.4138(3) 0.6576(3) 0.0349(12) Uani 1 1 d . . .
O4 O 0.9341(5) 0.3035(3) 0.6534(3) 0.0355(12) Uani 1 1 d . . .
O5 O 0.8675(4) 0.6306(3) 0.2143(3) 0.0287(11) Uani 1 1 d . . .
O6 O 0.9122(4) 0.5002(3) 0.2332(2) 0.0281(10) Uani 1 1 d . . .
O7 O 0.1845(4) -0.1380(3) 0.2719(3) 0.0313(11) Uani 1 1 d . . .
O8 O 0.1452(4) -0.0056(3) 0.2601(3) 0.0330(11) Uani 1 1 d . . .
O9 O 1.0294(4) 1.1963(3) -0.1422(2) 0.0293(11) Uani 1 1 d . . .
O10 O 1.1068(5) 1.0829(3) -0.1611(3) 0.0344(12) Uani 1 1 d . . .
O11 O 0.9130(4) 0.8146(3) 0.3016(2) 0.0271(10) Uani 1 1 d . . .
O12 O 0.7738(5) 0.8858(3) 0.2968(3) 0.0398(13) Uani 1 1 d . . .
O13 O 0.9211(5) 1.0884(3) 0.2453(3) 0.0463(14) Uani 1 1 d . . .
O14 O 1.0607(5) 0.4519(3) 0.1324(3) 0.0374(12) Uani 1 1 d . . .
O15 O 1.1504(5) 0.4125(3) 0.2745(3) 0.0386(13) Uani 1 1 d . . .
O16 O 1.0294(9) 1.0157(5) 0.3838(4) 0.087(3) Uani 1 1 d D . .
O17 O 0.6373(9) 0.4257(6) -0.0162(6) 0.110(3) Uani 1 1 d . . .
O18 O 0.5000 0.0000 0.5000 0.35(2) Uani 1 2 d DS U P
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
O1 C1 O2 121.2(5) . .
O1 C1 C6 119.2(6) . .
O2 C1 C6 119.5(5) . .
O1 C1 Mn1 58.6(3) . .
O2 C1 Mn1 62.7(3) . .
C6 C1 Mn1 176.1(5) . .
O12 C2 O11 120.3(6) . .
O12 C2 C28 119.5(6) . .
O11 C2 C28 120.0(6) . .
O12 C2 Mn3 59.1(3) . .
O11 C2 Mn3 61.2(3) . .
C28 C2 Mn3 176.9(5) . .
C7 C3 C35 120.0(6) . .
C7 C3 C4 119.7(6) . .
C35 C3 C4 120.3(6) . .
O5 C4 O6 125.4(6) . .
O5 C4 C3 116.8(6) . .
O6 C4 C3 117.9(5) . .
O7 C5 O8 126.1(6) . .
O7 C5 C20 117.3(6) . .
O8 C5 C20 116.6(6) . .
C9 C6 C27 119.3(6) . .
C9 C6 C1 120.5(6) . .
C27 C6 C1 120.1(5) . .
C3 C7 C10 120.0(6) . .
C3 C7 H7 120.0 . .
C10 C7 H7 120.0 . .
C20 C8 C13 119.2(6) . .
C20 C8 H8 120.4 . .
C13 C8 H8 120.4 . .
C16 C9 C6 119.5(6) . .
C16 C9 H9 120.2 . .
C6 C9 H9 120.2 . .
C30 C10 C7 119.6(6) . .
C30 C10 N4 115.9(6) . .
C7 C10 N4 124.5(6) . .
O9 C11 O10 126.3(6) . .
O9 C11 C14 117.6(6) . .
O10 C11 C14 116.1(5) . .
C36 C12 C28 118.8(7) . .
C36 C12 H12 120.6 . .
C28 C12 H12 120.6 . .
C8 C13 C24 120.4(6) . .
C8 C13 N5 123.9(6) . .
C24 C13 N5 115.8(6) . .
C17 C14 C29 119.1(6) . .
C17 C14 C11 120.6(6) . .
C29 C14 C11 120.2(6) . .
O4 C15 O3 126.4(7) . .
O4 C15 C34 115.4(7) . .
O3 C15 C34 118.1(6) . .
C21 C16 C9 120.8(6) . .
C21 C16 N8 117.3(6) . .
C9 C16 N8 121.9(6) . .
C14 C17 C19 120.2(7) . .
C14 C17 H17 119.9 . .
C19 C17 H17 119.9 . .
C26 C18 C20 120.2(6) . .
C26 C18 H18 119.9 . .
C20 C18 H18 119.9 . .
C52 C19 C17 120.4(6) . .
C52 C19 N9 116.1(6) . .
C17 C19 N9 123.4(6) . .
C8 C20 C18 120.5(6) . .
C8 C20 C5 119.3(6) . .
C18 C20 C5 120.2(6) . .
C16 C21 C31 119.3(6) . .
C16 C21 H21 120.3 . .
C31 C21 H21 120.3 . .
C29 C22 C52 119.4(7) . .
C29 C22 H22 120.3 . .
C52 C22 H22 120.3 . .
C35 C23 C30 119.1(7) . .
C35 C23 H23 120.4 . .
C30 C23 H23 120.4 . .
C26 C24 C13 119.1(7) . .
C26 C24 H24 120.5 . .
C13 C24 H24 120.5 . .
O15 C25 N3 124.4(7) . .
O15 C25 H25 117.8 . .
N3 C25 H25 117.8 . .
C18 C26 C24 120.6(6) . .
C18 C26 H26 119.7 . .
C24 C26 H26 119.7 . .
C31 C27 C6 120.4(6) . .
C31 C27 H27 119.8 . .
C6 C27 H27 119.8 . .
C40 C28 C12 120.3(6) . .
C40 C28 C2 119.8(6) . .
C12 C28 C2 119.9(6) . .
C22 C29 C14 121.3(6) . .
C22 C29 H29 119.4 . .
C14 C29 H29 119.4 . .
C10 C30 C23 120.6(7) . .
C10 C30 H30 119.7 . .
C23 C30 H30 119.7 . .
C27 C31 C21 120.5(7) . .
C27 C31 H31 119.8 . .
C21 C31 H31 119.8 . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C37 119.4(8) . .
C34 C33 H33 120.3 . .
C37 C33 H33 120.3 . .
C33 C34 C45 119.6(7) . .
C33 C34 C15 118.7(7) . .
C45 C34 C15 121.6(6) . .
C23 C35 C3 120.7(6) . .
C23 C35 H35 119.6 . .
C3 C35 H35 119.6 . .
C12 C36 C49 120.9(7) . .
C12 C36 N6 122.6(7) . .
C49 C36 N6 116.4(7) . .
C41 C37 C33 121.2(7) . .
C41 C37 N7 116.7(7) . .
C33 C37 N7 121.8(7) . .
O14 C38 N2 122.9(7) . .
O14 C38 H38 118.6 . .
N2 C38 H38 118.5 . .
N2 C39 H39A 109.5 . .
N2 C39 H39B 109.4 . .
H39A C39 H39B 109.5 . .
N2 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C48 C40 C28 121.0(7) . .
C48 C40 H40 119.5 . .
C28 C40 H40 119.5 . .
C46 C41 C37 119.7(7) . .
C46 C41 H41 120.2 . .
C37 C41 H41 120.2 . .
O13 C42 N1 124.3(8) . .
O13 C42 H42 117.9 . .
N1 C42 H42 117.8 . .
N3 C43 H43A 109.5 . .
N3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.4 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C34 C45 C46 120.4(7) . .
C34 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C41 C46 C45 119.6(8) . .
C41 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.6 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.4 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 C49 118.4(8) . .
C40 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
C36 C49 C48 120.7(7) . .
C36 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
N3 C50 H50A 109.6 . .
N3 C50 H50B 109.3 . .
H50A C50 H50B 109.5 . .
N3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O16 C51 N10 127.8(13) . .
O16 C51 H51 117.1 . .
N10 C51 H51 115.1 . .
C19 C52 C22 119.6(7) . .
C19 C52 H52 120.2 . .
C22 C52 H52 120.2 . .
N10 C53 H53A 108.5 . .
N10 C53 H53B 105.9 . .
H53A C53 H53B 109.5 . .
N10 C53 H53C 113.9 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N10 C54 H54A 110.2 . .
N10 C54 H54B 106.9 . .
H54A C54 H54B 109.5 . .
N10 C54 H54C 111.3 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O17 C55 N11 122.2(13) . .
O17 C55 H55 118.9 . .
N11 C55 H55 118.9 . .
N11 C56 H56A 109.3 . .
N11 C56 H56B 109.4 . .
H56A C56 H56B 109.5 . .
N11 C56 H56C 109.6 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N11 C57 H57A 109.4 . .
N11 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N11 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O18 C58 N12 116.5(16) . .
O18 C58 H58 121.6 . .
N12 C58 H58 121.8 . .
N12 C59 H59A 108.7 . .
N12 C59 H59B 109.7 . .
H59A C59 H59B 109.5 . .
N12 C59 H59C 110.0 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N12 C60 H60A 109.5 . .
N12 C60 H60B 110.9 . .
H60A C60 H60B 109.5 . .
N12 C60 H60C 108.0 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O6 Mn1 O3 95.5(2) . 2_766
O6 Mn1 O14 87.7(2) . .
O3 Mn1 O14 167.35(19) 2_766 .
O6 Mn1 O15 104.80(18) . .
O3 Mn1 O15 85.41(19) 2_766 .
O14 Mn1 O15 81.9(2) . .
O6 Mn1 O1 152.38(16) . .
O3 Mn1 O1 93.7(2) 2_766 .
O14 Mn1 O1 88.94(19) . .
O15 Mn1 O1 101.85(18) . .
O6 Mn1 O2 96.55(16) . .
O3 Mn1 O2 93.45(17) 2_766 .
O14 Mn1 O2 98.36(17) . .
O15 Mn1 O2 158.64(18) . .
O1 Mn1 O2 56.89(15) . .
O6 Mn1 C1 125.00(18) . .
O3 Mn1 C1 94.1(2) 2_766 .
O14 Mn1 C1 94.0(2) . .
O15 Mn1 C1 129.9(2) . .
O1 Mn1 C1 28.09(17) . .
O2 Mn1 C1 28.80(17) . .
O5 Mn2 O7 177.19(18) . 1_665
O5 Mn2 O4 90.97(19) . 2_766
O7 Mn2 O4 88.44(19) 1_665 2_766
O5 Mn2 O9 89.03(17) . 2_775
O7 Mn2 O9 91.74(17) 1_665 2_775
O4 Mn2 O9 176.26(19) 2_766 2_775
O5 Mn2 O11 91.48(18) . .
O7 Mn2 O11 91.19(18) 1_665 .
O4 Mn2 O11 84.47(18) 2_766 .
O9 Mn2 O11 91.79(17) 2_775 .
O5 Mn2 O2 87.43(17) . .
O7 Mn2 O2 89.87(18) 1_665 .
O4 Mn2 O2 93.58(17) 2_766 .
O9 Mn2 O2 90.16(17) 2_775 .
O11 Mn2 O2 177.75(15) . .
O8 Mn3 O10 94.6(2) 1_665 2_775
O8 Mn3 O13 101.8(2) 1_665 .
O10 Mn3 O13 87.2(2) 2_775 .
O8 Mn3 O16 85.3(3) 1_665 .
O10 Mn3 O16 177.4(2) 2_775 .
O13 Mn3 O16 90.3(3) . .
O8 Mn3 O12 160.54(17) 1_665 .
O10 Mn3 O12 88.7(2) 2_775 .
O13 Mn3 O12 97.51(19) . .
O16 Mn3 O12 92.3(3) . .
O8 Mn3 O11 102.87(17) 1_665 .
O10 Mn3 O11 90.07(17) 2_775 .
O13 Mn3 O11 155.3(2) . .
O16 Mn3 O11 92.5(2) . .
O12 Mn3 O11 57.88(16) . .
O8 Mn3 C2 132.2(2) 1_665 .
O10 Mn3 C2 88.9(2) 2_775 .
O13 Mn3 C2 126.0(2) . .
O16 Mn3 C2 93.1(2) . .
O12 Mn3 C2 28.6(2) . .
O11 Mn3 C2 29.31(19) . .
C42 N1 C44 121.5(8) . .
C42 N1 C47 120.8(8) . .
C44 N1 C47 117.5(7) . .
C38 N2 C32 122.9(7) . .
C38 N2 C39 120.4(7) . .
C32 N2 C39 116.6(7) . .
C25 N3 C50 121.0(8) . .
C25 N3 C43 122.0(7) . .
C50 N3 C43 117.1(7) . .
N5 N4 C10 113.9(6) . .
N4 N5 C13 114.3(6) . .
N7 N6 C36 111.9(6) . .
N6 N7 C37 113.6(6) . .
N9 N8 C16 112.8(5) . .
N8 N9 C19 114.9(5) . .
C51 N10 C54 117.2(9) . .
C51 N10 C53 119.9(10) . .
C54 N10 C53 122.8(14) . .
C55 N11 C56 126.9(10) . .
C55 N11 C57 119.0(9) . .
C56 N11 C57 113.9(9) . .
C58 N12 C60 119.0(11) . .
C58 N12 C59 117.9(10) . .
C60 N12 C59 117.1(18) . .
C1 O1 Mn1 93.4(4) . .
C1 O2 Mn2 141.8(4) . .
C1 O2 Mn1 88.5(3) . .
Mn2 O2 Mn1 108.38(17) . .
C15 O3 Mn1 128.0(5) . 2_766
C15 O4 Mn2 141.1(5) . 2_766
C4 O5 Mn2 138.5(4) . .
C4 O6 Mn1 132.8(4) . .
C5 O7 Mn2 138.0(4) . 1_445
C5 O8 Mn3 130.0(4) . 1_445
C11 O9 Mn2 138.0(5) . 2_775
C11 O10 Mn3 129.7(4) . 2_775
C2 O11 Mn2 144.2(5) . .
C2 O11 Mn3 89.5(4) . .
Mn2 O11 Mn3 107.32(18) . .
C2 O12 Mn3 92.3(4) . .
C42 O13 Mn3 119.9(5) . .
C38 O14 Mn1 136.1(5) . .
C25 O15 Mn1 124.9(5) . .
C51 O16 Mn3 118.8(9) . .
C58 O18 C58 180(3) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(7) .
C1 O2 1.270(8) .
C1 C6 1.503(8) .
C1 Mn1 2.635(6) .
C2 O12 1.251(8) .
C2 O11 1.279(8) .
C2 C28 1.499(9) .
C2 Mn3 2.613(7) .
C3 C7 1.370(9) .
C3 C35 1.393(9) .
C3 C4 1.511(9) .
C4 O5 1.260(7) .
C4 O6 1.269(8) .
C5 O7 1.248(8) .
C5 O8 1.257(8) .
C5 C20 1.522(9) .
C6 C9 1.395(8) .
C6 C27 1.393(9) .
C7 C10 1.403(9) .
C7 H7 0.9300 .
C8 C20 1.380(9) .
C8 C13 1.393(9) .
C8 H8 0.9300 .
C9 C16 1.392(9) .
C9 H9 0.9300 .
C10 C30 1.382(9) .
C10 N4 1.433(8) .
C11 O9 1.254(8) .
C11 O10 1.253(8) .
C11 C14 1.519(9) .
C12 C36 1.376(10) .
C12 C28 1.397(9) .
C12 H12 0.9300 .
C13 C24 1.398(9) .
C13 N5 1.431(8) .
C14 C17 1.379(9) .
C14 C29 1.384(10) .
C15 O4 1.251(8) .
C15 O3 1.257(9) .
C15 C34 1.534(10) .
C16 C21 1.379(10) .
C16 N8 1.441(8) .
C17 C19 1.396(9) .
C17 H17 0.9300 .
C18 C26 1.372(10) .
C18 C20 1.382(9) .
C18 H18 0.9300 .
C19 C52 1.376(10) .
C19 N9 1.418(8) .
C21 C31 1.390(10) .
C21 H21 0.9300 .
C22 C29 1.382(10) .
C22 C52 1.396(9) .
C22 H22 0.9300 .
C23 C35 1.383(10) .
C23 C30 1.391(10) .
C23 H23 0.9300 .
C24 C26 1.382(10) .
C24 H24 0.9300 .
C25 O15 1.229(9) .
C25 N3 1.331(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C31 1.376(9) .
C27 H27 0.9300 .
C28 C40 1.385(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N2 1.464(9) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.379(10) .
C33 C37 1.391(11) .
C33 H33 0.9300 .
C34 C45 1.392(11) .
C35 H35 0.9300 .
C36 C49 1.380(11) .
C36 N6 1.427(9) .
C37 C41 1.387(12) .
C37 N7 1.439(9) .
C38 O14 1.234(9) .
C38 N2 1.313(9) .
C38 H38 0.9300 .
C39 N2 1.479(10) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C48 1.379(11) .
C40 H40 0.9300 .
C41 C46 1.369(11) .
C41 H41 0.9300 .
C42 O13 1.224(10) .
C42 N1 1.324(10) .
C42 H42 0.9300 .
C43 N3 1.451(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N1 1.452(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.407(11) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 N1 1.457(12) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.398(11) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 N3 1.454(12) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 O16 1.277(9) .
C51 N10 1.369(9) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 N10 1.498(9) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N10 1.480(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 O17 1.250(13) .
C55 N11 1.322(14) .
C55 H55 0.9300 .
C56 N11 1.396(14) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 N11 1.481(12) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 O18 1.255(10) .
C58 N12 1.364(10) .
C58 H58 0.9300 .
C59 N12 1.495(9) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 N12 1.485(10) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
Mn1 O6 2.100(5) .
Mn1 O3 2.119(5) 2_766
Mn1 O14 2.166(5) .
Mn1 O15 2.207(5) .
Mn1 O1 2.252(5) .
Mn1 O2 2.343(4) .
Mn2 O5 2.118(5) .
Mn2 O7 2.142(5) 1_665
Mn2 O4 2.158(4) 2_766
Mn2 O9 2.188(4) 2_775
Mn2 O11 2.236(5) .
Mn2 O2 2.243(4) .
Mn3 O8 2.085(5) 1_665
Mn3 O10 2.123(5) 2_775
Mn3 O13 2.174(5) .
Mn3 O16 2.203(8) .
Mn3 O12 2.244(5) .
Mn3 O11 2.289(4) .
N4 N5 1.252(8) .
N6 N7 1.273(9) .
N8 N9 1.255(8) .
O3 Mn1 2.119(5) 2_766
O4 Mn2 2.158(4) 2_766
O7 Mn2 2.142(5) 1_445
O8 Mn3 2.085(5) 1_445
O9 Mn2 2.188(4) 2_775
O10 Mn3 2.123(5) 2_775
O18 C58 1.255(10) 2_656
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_4
C7 C3 C4 O5 -172.9(6) .
C35 C3 C4 O5 6.2(10) .
C7 C3 C4 O6 7.7(9) .
C35 C3 C4 O6 -173.2(7) .
O1 C1 C6 C9 172.8(6) .
O2 C1 C6 C9 -3.9(10) .
O1 C1 C6 C27 -5.8(10) .
O2 C1 C6 C27 177.5(6) .
C35 C3 C7 C10 -0.5(11) .
C4 C3 C7 C10 178.6(6) .
C27 C6 C9 C16 0.7(10) .
C1 C6 C9 C16 -177.9(6) .
C3 C7 C10 C30 -1.1(11) .
C3 C7 C10 N4 179.0(7) .
C20 C8 C13 C24 -1.5(11) .
C20 C8 C13 N5 177.9(7) .
O9 C11 C14 C17 -177.5(6) .
O10 C11 C14 C17 2.4(9) .
O9 C11 C14 C29 4.8(9) .
O10 C11 C14 C29 -175.3(6) .
C6 C9 C16 C21 1.1(11) .
C6 C9 C16 N8 179.1(6) .
C29 C14 C17 C19 0.4(10) .
C11 C14 C17 C19 -177.3(6) .
C14 C17 C19 C52 0.8(10) .
C14 C17 C19 N9 177.0(6) .
C13 C8 C20 C18 0.0(10) .
C13 C8 C20 C5 178.7(6) .
C26 C18 C20 C8 1.5(11) .
C26 C18 C20 C5 -177.2(7) .
O7 C5 C20 C8 176.4(6) .
O8 C5 C20 C8 -4.2(9) .
O7 C5 C20 C18 -4.9(10) .
O8 C5 C20 C18 174.5(7) .
C9 C16 C21 C31 -3.4(12) .
N8 C16 C21 C31 178.5(7) .
C8 C13 C24 C26 1.4(12) .
N5 C13 C24 C26 -178.0(7) .
C20 C18 C26 C24 -1.5(12) .
C13 C24 C26 C18 0.1(12) .
C9 C6 C27 C31 -0.1(11) .
C1 C6 C27 C31 178.5(7) .
C36 C12 C28 C40 -1.2(11) .
C36 C12 C28 C2 176.9(7) .
O12 C2 C28 C40 14.5(11) .
O11 C2 C28 C40 -170.3(7) .
O12 C2 C28 C12 -163.7(7) .
O11 C2 C28 C12 11.6(10) .
C52 C22 C29 C14 -0.2(11) .
C17 C14 C29 C22 -0.7(11) .
C11 C14 C29 C22 177.0(7) .
C7 C10 C30 C23 2.0(13) .
N4 C10 C30 C23 -178.1(7) .
C35 C23 C30 C10 -1.2(13) .
C6 C27 C31 C21 -2.2(12) .
C16 C21 C31 C27 4.0(13) .
C37 C33 C34 C45 0.7(12) .
C37 C33 C34 C15 178.0(7) .
O4 C15 C34 C33 178.3(7) .
O3 C15 C34 C33 -3.7(11) .
O4 C15 C34 C45 -4.4(11) .
O3 C15 C34 C45 173.5(8) .
C30 C23 C35 C3 -0.4(13) .
C7 C3 C35 C23 1.3(12) .
C4 C3 C35 C23 -177.8(7) .
C28 C12 C36 C49 -0.7(12) .
C28 C12 C36 N6 -175.5(7) .
C34 C33 C37 C41 -2.8(12) .
C34 C33 C37 N7 -176.4(7) .
C12 C28 C40 C48 1.4(13) .
C2 C28 C40 C48 -176.7(8) .
C33 C37 C41 C46 4.2(13) .
N7 C37 C41 C46 178.1(8) .
C33 C34 C45 C46 0.0(13) .
C15 C34 C45 C46 -177.3(8) .
C37 C41 C46 C45 -3.4(13) .
C34 C45 C46 C41 1.4(13) .
C28 C40 C48 C49 0.4(15) .
C12 C36 C49 C48 2.5(14) .
N6 C36 C49 C48 177.6(9) .
C40 C48 C49 C36 -2.3(16) .
C17 C19 C52 C22 -1.7(11) .
N9 C19 C52 C22 -178.2(6) .
C29 C22 C52 C19 1.4(11) .
O13 C42 N1 C44 -0.1(13) .
O13 C42 N1 C47 -177.0(8) .
O14 C38 N2 C32 176.7(6) .
O14 C38 N2 C39 -0.7(10) .
O15 C25 N3 C50 178.8(8) .
O15 C25 N3 C43 -0.4(12) .
C30 C10 N4 N5 171.9(7) .
C7 C10 N4 N5 -8.3(11) .
C10 N4 N5 C13 -176.9(6) .
C8 C13 N5 N4 7.1(11) .
C24 C13 N5 N4 -173.6(7) .
C12 C36 N6 N7 -29.4(11) .
C49 C36 N6 N7 155.6(8) .
C36 N6 N7 C37 175.4(7) .
C41 C37 N7 N6 152.6(8) .
C33 C37 N7 N6 -33.5(11) .
C21 C16 N8 N9 -150.7(7) .
C9 C16 N8 N9 31.2(9) .
C16 N8 N9 C19 -177.4(6) .
C52 C19 N9 N8 -150.6(6) .
C17 C19 N9 N8 33.0(9) .
O16 C51 N10 C54 -6(3) .
O16 C51 N10 C53 178(2) .
O17 C55 N11 C56 -1(2) .
O17 C55 N11 C57 173.7(12) .
O18 C58 N12 C60 44(4) .
O18 C58 N12 C59 -164(2) .
O2 C1 O1 Mn1 0.2(7) .
C6 C1 O1 Mn1 -176.4(5) .
O1 C1 O2 Mn2 118.3(6) .
C6 C1 O2 Mn2 -65.1(9) .
Mn1 C1 O2 Mn2 118.5(6) .
O1 C1 O2 Mn1 -0.2(6) .
C6 C1 O2 Mn1 176.4(5) .
O4 C15 O3 Mn1 29.7(11) 2_766
C34 C15 O3 Mn1 -148.1(5) 2_766
O3 C15 O4 Mn2 -2.9(14) 2_766
C34 C15 O4 Mn2 174.9(5) 2_766
O6 C4 O5 Mn2 -25.7(11) .
C3 C4 O5 Mn2 154.9(5) .
O5 C4 O6 Mn1 -5.8(10) .
C3 C4 O6 Mn1 173.6(4) .
O8 C5 O7 Mn2 22.8(11) 1_445
C20 C5 O7 Mn2 -157.9(5) 1_445
O7 C5 O8 Mn3 11.3(10) 1_445
C20 C5 O8 Mn3 -168.1(4) 1_445
O10 C11 O9 Mn2 -2.2(11) 2_775
C14 C11 O9 Mn2 177.6(4) 2_775
O9 C11 O10 Mn3 -24.8(10) 2_775
C14 C11 O10 Mn3 155.4(4) 2_775
O12 C2 O11 Mn2 -121.3(7) .
C28 C2 O11 Mn2 63.5(10) .
Mn3 C2 O11 Mn2 -119.8(6) .
O12 C2 O11 Mn3 -1.5(7) .
C28 C2 O11 Mn3 -176.7(6) .
O11 C2 O12 Mn3 1.5(7) .
C28 C2 O12 Mn3 176.8(6) .
N1 C42 O13 Mn3 -176.8(6) .
N2 C38 O14 Mn1 -161.0(5) .
N3 C25 O15 Mn1 -179.3(5) .
N10 C51 O16 Mn3 156.5(16) .
