#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557246.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_1557246
loop_
_publ_author_name
'Peralta, Ricardo A.'
'Huxley, Michael T.'
'Young, Rosemary J.'
'Linder-Patton, Oliver M'
'Evans, Jack D.'
'Doonan, Christian J.'
'Sumby, Christopher J.'
_publ_section_title
;
 MOF matrix isolation: cooperative conformational mobility enables
 reliable single crystal transformations.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              84
_journal_page_last               99
_journal_paper_doi               10.1039/d0fd00012d
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety         'C75 H66 Mn3 N12 O12, 3.75(C8 H10)'
_chemical_formula_sum            'C105 H103.5 Mn3 N12 O12'
_chemical_formula_weight         1890.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                92.02(3)
_cell_formula_units_Z            2
_cell_length_a                   12.276(3)
_cell_length_b                   12.869(3)
_cell_length_c                   31.586(6)
_cell_measurement_reflns_used    50428
_cell_measurement_temperature    100(2)
_cell_volume                     4931(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.658
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.658
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50428
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.658
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.099
_diffrn_reflns_theta_min         0.652
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  29.099
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             1977
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.663
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.663
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4430
_refine_ls_wR_factor_ref         0.4652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10440
_reflns_number_total             17416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0fd00012d2.cif
_cod_data_source_block           MnMOF-1(p-xylene)
_cod_depositor_comments
'Adding full bibliography for 1557244--1557251.cif.'
_cod_original_cell_volume        4931.1(18)
_cod_original_formula_sum        'C105 H103.50 Mn3 N12 O12'
_cod_database_code               1557246
_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_max   0.974
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C101, C102, C103, C107
 with sigma of 0.1
3. Others
 Fixed Sof: C103(0.5) H103(0.5) C102(0.5) H102(0.5) C101(0.5) C107(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C32B(H32B), C32C(H32C), C33A(H33A), C33B(H33B), C33C(H33C),
 C35A(H35A), C35B(H35B), C35C(H35C), C36A(H36A), C36B(H36B), C36C(H36C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C),
 C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76),
  C82(H82), C83(H83), C85(H85), C86(H86), C96(H96), C92(H92), C103(H103),
 C102(H102)
4.c Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16(H16G,
 H16H,H16I), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C17(H17G,H17H,H17I),
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C26(H26G,H26H,H26I), C27A(H27A,
 H27B,H27C), C27B(H27D,H27E,H27F), C27(H27G,H27H,H27I), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C107(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Mn1 Mn 0.0000 0.0000 0.0000 0.0360(5) Uani 1 2 d S T P
C1A C 0.5917(9) -0.3491(9) 0.2667(3) 0.044(2) Uani 1 1 d . . .
H1AA H 0.6296 -0.2794 0.2725 0.053 Uiso 1 1 calc R . .
H1AB H 0.6486 -0.4017 0.2697 0.053 Uiso 1 1 calc R . .
C1B C 0.2033(9) 0.7723(9) -0.1653(3) 0.041(2) Uani 1 1 d . . .
H1BA H 0.1483 0.8267 -0.1679 0.050 Uiso 1 1 calc R . .
H1BB H 0.2071 0.7393 -0.1943 0.050 Uiso 1 1 calc R . .
C1 C 0.3106(9) 0.8362(8) 0.6695(3) 0.039(2) Uani 1 1 d . . .
H1A H 0.2569 0.8910 0.6724 0.046 Uiso 1 1 calc R . .
H1B H 0.3339 0.8124 0.6983 0.046 Uiso 1 1 calc R . .
Mn2 Mn 0.17343(13) -0.09520(12) -0.07428(5) 0.0364(4) Uani 1 1 d . . .
Mn3 Mn 0.0000 0.0000 0.5000 0.0353(5) Uani 1 2 d S T P
Mn4 Mn 0.21565(13) -0.06463(12) 0.57857(5) 0.0361(4) Uani 1 1 d . . .
C97 C 0.2907(14) -0.5800(14) 0.0209(5) 0.080(5) Uani 1 1 d . . .
H97A H 0.2809 -0.5539 0.0500 0.120 Uiso 1 1 calc GR . .
H97B H 0.2892 -0.6564 0.0191 0.120 Uiso 1 1 calc GR . .
H97C H 0.2312 -0.5566 0.0005 0.120 Uiso 1 1 calc GR . .
N11A N 0.5186(8) -0.3628(7) 0.2987(3) 0.042(2) Uani 1 1 d . . .
N11B N 0.1694(8) 0.6961(7) -0.1388(3) 0.040(2) Uani 1 1 d . . .
N11C N 0.2583(7) 0.7485(7) 0.6414(3) 0.0378(19) Uani 1 1 d . . .
N12A N 0.4748(8) -0.4590(8) 0.3020(3) 0.048(2) Uani 1 1 d . . .
N12B N 0.1398(8) 0.7312(7) -0.0994(3) 0.043(2) Uani 1 1 d . . .
N12C N 0.2073(8) 0.7680(7) 0.6029(2) 0.041(2) Uani 1 1 d . . .
C13A C 0.4089(9) -0.4457(10) 0.3332(4) 0.047(3) Uani 1 1 d . . .
C13B C 0.1220(9) 0.6471(8) -0.0795(3) 0.038(2) Uani 1 1 d . . .
C13 C 0.1728(9) 0.6778(8) 0.5827(3) 0.042(2) Uani 1 1 d . . .
C14A C 0.4183(10) -0.3403(9) 0.3507(3) 0.044(3) Uani 1 1 d . . .
C14B C 0.1458(9) 0.5550(8) -0.1045(3) 0.039(2) Uani 1 1 d . . .
C14 C 0.2080(10) 0.5968(8) 0.6093(3) 0.042(2) Uani 1 1 d . . .
C15A C 0.4880(10) -0.2881(10) 0.3276(3) 0.047(3) Uani 1 1 d . . .
C15B C 0.1710(9) 0.5893(9) -0.1420(3) 0.044(3) Uani 1 1 d . . .
C15 C 0.2587(9) 0.6453(8) 0.6465(3) 0.038(2) Uani 1 1 d . . .
C16A C 0.3456(14) -0.5343(12) 0.3459(4) 0.070(4) Uani 1 1 d . . .
H16A H 0.3332 -0.5884 0.3222 0.105 Uiso 1 1 calc GR . .
H16B H 0.2747 -0.5110 0.3532 0.105 Uiso 1 1 calc GR . .
H16C H 0.3867 -0.5627 0.3709 0.105 Uiso 1 1 calc GR . .
C16B C 0.0877(11) 0.6554(9) -0.0361(3) 0.048(3) Uani 1 1 d . . .
H16D H 0.1470 0.6900 -0.0157 0.072 Uiso 1 1 calc GR . .
H16E H 0.0715 0.5854 -0.0274 0.072 Uiso 1 1 calc GR . .
H16F H 0.0217 0.6962 -0.0365 0.072 Uiso 1 1 calc GR . .
C16 C 0.1134(11) 0.6705(9) 0.5386(3) 0.052(3) Uani 1 1 d . . .
H16G H 0.0431 0.7042 0.5386 0.078 Uiso 1 1 calc GR . .
H16H H 0.0998 0.5969 0.5284 0.078 Uiso 1 1 calc GR . .
H16I H 0.1580 0.7053 0.5198 0.078 Uiso 1 1 calc GR . .
C17A C 0.5290(11) -0.1785(10) 0.3334(4) 0.052(3) Uani 1 1 d . . .
H17A H 0.4900 -0.1390 0.3111 0.078 Uiso 1 1 calc GR . .
H17B H 0.6079 -0.1747 0.3312 0.078 Uiso 1 1 calc GR . .
H17C H 0.5163 -0.1486 0.3616 0.078 Uiso 1 1 calc GR . .
C17B C 0.1936(10) 0.5309(8) -0.1819(3) 0.042(2) Uani 1 1 d . . .
H17D H 0.1518 0.5595 -0.2067 0.063 Uiso 1 1 calc GR . .
H17E H 0.1715 0.4572 -0.1812 0.063 Uiso 1 1 calc GR . .
H17F H 0.2723 0.5374 -0.1842 0.063 Uiso 1 1 calc GR . .
C17 C 0.3035(10) 0.6015(9) 0.6883(3) 0.044(2) Uani 1 1 d . . .
H17G H 0.3841 0.6037 0.6913 0.066 Uiso 1 1 calc GR . .
H17H H 0.2758 0.5292 0.6884 0.066 Uiso 1 1 calc GR . .
H17I H 0.2797 0.6433 0.7123 0.066 Uiso 1 1 calc GR . .
N21A N 0.5382(8) -0.3583(7) 0.2232(3) 0.044(2) Uani 1 1 d . . .
N21B N 0.3101(7) 0.8203(7) -0.1480(3) 0.0389(19) Uani 1 1 d . . .
N21C N 0.4057(7) 0.8796(7) 0.6526(3) 0.040(2) Uani 1 1 d . . .
N22A N 0.5496(8) -0.4477(7) 0.1983(3) 0.043(2) Uani 1 1 d . . .
N22B N 0.3146(7) 0.8839(7) -0.1118(3) 0.040(2) Uani 1 1 d . . .
N22C N 0.3821(7) 0.9318(7) 0.6160(3) 0.0371(19) Uani 1 1 d . . .
C23A C 0.5007(9) -0.4290(9) 0.1599(3) 0.044(3) Uani 1 1 d . . .
C23B C 0.4194(9) 0.9080(9) -0.0990(3) 0.040(2) Uani 1 1 d . . .
C23 C 0.4755(9) 0.9495(9) 0.6024(3) 0.041(2) Uani 1 1 d . . .
C24A C 0.4550(9) -0.3294(9) 0.1593(3) 0.044(3) Uani 1 1 d . . .
C24B C 0.4859(9) 0.8594(9) -0.1277(3) 0.041(2) Uani 1 1 d . . .
C24 C 0.5652(8) 0.9091(8) 0.6296(3) 0.036(2) Uani 1 1 d . . .
C25A C 0.4813(10) -0.2865(8) 0.2007(3) 0.043(2) Uani 1 1 d . . .
C25B C 0.4116(9) 0.8023(8) -0.1587(3) 0.039(2) Uani 1 1 d . . .
C25 C 0.5133(10) 0.8642(8) 0.6611(3) 0.042(2) Uani 1 1 d . . .
C26A C 0.4933(10) -0.5109(10) 0.1245(3) 0.048(3) Uani 1 1 d . . .
H26A H 0.5441 -0.4924 0.1044 0.072 Uiso 1 1 calc GR . .
H26B H 0.4180 -0.5170 0.1095 0.072 Uiso 1 1 calc GR . .
H26C H 0.5128 -0.5775 0.1360 0.072 Uiso 1 1 calc GR . .
C26B C 0.4577(10) 0.9795(10) -0.0604(3) 0.050(3) Uani 1 1 d . . .
H26D H 0.3962 1.0201 -0.0526 0.074 Uiso 1 1 calc GR . .
H26E H 0.5168 1.0270 -0.0666 0.074 Uiso 1 1 calc GR . .
H26F H 0.4851 0.9386 -0.0365 0.074 Uiso 1 1 calc GR . .
C26 C 0.4850(10) 1.0080(10) 0.5637(3) 0.049(3) Uani 1 1 d . . .
H26G H 0.4770 0.9590 0.5383 0.073 Uiso 1 1 calc GR . .
H26H H 0.5571 1.0449 0.5669 0.073 Uiso 1 1 calc GR . .
H26I H 0.4270 1.0584 0.5607 0.073 Uiso 1 1 calc GR . .
C27A C 0.4585(11) -0.1826(9) 0.2204(4) 0.051(3) Uani 1 1 d . . .
H27A H 0.4364 -0.1363 0.1977 0.077 Uiso 1 1 calc GR . .
H27B H 0.5250 -0.1529 0.2383 0.077 Uiso 1 1 calc GR . .
H27C H 0.3991 -0.1902 0.2381 0.077 Uiso 1 1 calc GR . .
C27B C 0.4339(9) 0.7365(9) -0.1972(3) 0.046(3) Uani 1 1 d . . .
H27D H 0.4128 0.6636 -0.1941 0.068 Uiso 1 1 calc GR . .
H27E H 0.5124 0.7425 -0.1999 0.068 Uiso 1 1 calc GR . .
H27F H 0.3911 0.7602 -0.2228 0.068 Uiso 1 1 calc GR . .
C27 C 0.5626(9) 0.8097(10) 0.6992(3) 0.045(3) Uani 1 1 d . . .
H27G H 0.5543 0.8518 0.7256 0.068 Uiso 1 1 calc GR . .
H27H H 0.6409 0.8003 0.6976 0.068 Uiso 1 1 calc GR . .
H27I H 0.5247 0.7414 0.6993 0.068 Uiso 1 1 calc GR . .
C31A C 0.3618(9) -0.2919(9) 0.3859(3) 0.044(3) Uani 1 1 d . . .
C31B C 0.1423(9) 0.4459(8) -0.0931(3) 0.039(2) Uani 1 1 d . . .
C31C C 0.1950(9) 0.4809(8) 0.5975(3) 0.040(2) Uani 1 1 d . . .
C32A C 0.2730(11) -0.2362(12) 0.3759(4) 0.063(4) Uani 1 1 d . . .
H32A H 0.2449 -0.2316 0.3467 0.076 Uiso 1 1 calc R . .
C32B C 0.0582(10) 0.4053(9) -0.0717(3) 0.044(2) Uani 1 1 d . . .
H32B H -0.0001 0.4481 -0.0657 0.052 Uiso 1 1 calc R . .
C32C C 0.2880(9) 0.4222(9) 0.6060(3) 0.044(2) Uani 1 1 d . . .
H32C H 0.3549 0.4538 0.6204 0.053 Uiso 1 1 calc R . .
C33A C 0.2205(10) -0.1843(11) 0.4078(4) 0.057(3) Uani 1 1 d . . .
H33A H 0.1562 -0.1472 0.4003 0.068 Uiso 1 1 calc R . .
C33B C 0.0589(9) 0.3052(8) -0.0596(3) 0.038(2) Uani 1 1 d . . .
H33B H 0.0014 0.2783 -0.0455 0.046 Uiso 1 1 calc R . .
C33C C 0.2805(10) 0.3165(8) 0.5928(3) 0.045(3) Uani 1 1 d . . .
H33C H 0.3424 0.2752 0.5988 0.053 Uiso 1 1 calc R . .
C34A C 0.2629(10) -0.1881(9) 0.4494(3) 0.045(3) Uani 1 1 d . . .
C34B C 0.1472(8) 0.2422(8) -0.0684(3) 0.037(2) Uani 1 1 d . . .
C34C C 0.1838(9) 0.2711(8) 0.5710(3) 0.040(2) Uani 1 1 d . . .
C35A C 0.3530(10) -0.2474(9) 0.4597(3) 0.046(3) Uani 1 1 d . . .
H35A H 0.3816 -0.2522 0.4889 0.056 Uiso 1 1 calc R . .
C35B C 0.2283(9) 0.2806(8) -0.0904(3) 0.041(2) Uani 1 1 d . . .
H35B H 0.2850 0.2369 -0.0976 0.050 Uiso 1 1 calc R . .
C35C C 0.0925(9) 0.3294(8) 0.5630(3) 0.041(2) Uani 1 1 d . . .
H35C H 0.0259 0.2979 0.5483 0.049 Uiso 1 1 calc R . .
C36A C 0.4021(9) -0.3000(9) 0.4278(3) 0.046(3) Uani 1 1 d . . .
H36A H 0.4633 -0.3413 0.4351 0.055 Uiso 1 1 calc R . .
C36B C 0.2272(10) 0.3831(9) -0.1021(3) 0.045(3) Uani 1 1 d . . .
H36B H 0.2846 0.4099 -0.1163 0.054 Uiso 1 1 calc R . .
C36C C 0.0987(10) 0.4358(8) 0.5769(3) 0.045(2) Uani 1 1 d . . .
H36C H 0.0358 0.4763 0.5719 0.054 Uiso 1 1 calc R . .
C37A C 0.2124(9) -0.1288(9) 0.4850(3) 0.040(2) Uani 1 1 d . . .
C37B C 0.1458(9) 0.1323(8) -0.0548(3) 0.039(2) Uani 1 1 d . . .
C37C C 0.1761(9) 0.1571(8) 0.5567(3) 0.039(2) Uani 1 1 d . . .
O38A O 0.1212(6) -0.0891(6) 0.4737(2) 0.0441(17) Uani 1 1 d . . .
O38B O 0.1002(7) 0.1146(6) -0.0233(2) 0.0461(18) Uani 1 1 d . . .
O38C O 0.1113(7) 0.1269(6) 0.5249(2) 0.0472(18) Uani 1 1 d . . .
O39A O 0.2630(6) -0.1240(6) 0.5218(2) 0.0444(18) Uani 1 1 d . . .
O39B O 0.2000(7) 0.0667(6) -0.0751(2) 0.0479(18) Uani 1 1 d . . .
O39C O 0.2398(6) 0.0974(6) 0.5789(2) 0.0443(17) Uani 1 1 d . . .
C41A C 0.3975(10) -0.2811(9) 0.1231(3) 0.045(3) Uani 1 1 d . . .
C41B C 0.6080(9) 0.8673(9) -0.1228(3) 0.042(2) Uani 1 1 d . . .
C41C C 0.6805(9) 0.9118(9) 0.6236(3) 0.041(2) Uani 1 1 d . . .
C42A C 0.4329(10) -0.2778(9) 0.0841(3) 0.047(3) Uani 1 1 d . . .
H42A H 0.4988 -0.3110 0.0797 0.056 Uiso 1 1 calc R . .
C42B C 0.6649(9) 0.9030(9) -0.1546(3) 0.042(2) Uani 1 1 d . . .
H42B H 0.6260 0.9217 -0.1808 0.050 Uiso 1 1 calc R . .
C42C C 0.7101(9) 0.8793(9) 0.5835(3) 0.045(3) Uani 1 1 d . . .
H42C H 0.6551 0.8516 0.5613 0.054 Uiso 1 1 calc R . .
C43A C 0.3788(9) -0.2293(10) 0.0510(3) 0.045(3) Uani 1 1 d . . .
H43A H 0.4067 -0.2301 0.0243 0.054 Uiso 1 1 calc R . .
C43B C 0.7806(9) 0.9110(9) -0.1478(3) 0.043(2) Uani 1 1 d . . .
H43B H 0.8203 0.9300 -0.1702 0.052 Uiso 1 1 calc R . .
C43C C 0.8192(9) 0.8872(9) 0.5759(3) 0.044(3) Uani 1 1 d . . .
H43C H 0.8386 0.8630 0.5488 0.053 Uiso 1 1 calc R . .
C44A C 0.2826(8) -0.1787(9) 0.0565(3) 0.041(2) Uani 1 1 d . . .
C44B C 0.8363(9) 0.8914(8) -0.1087(3) 0.037(2) Uani 1 1 d . . .
C44C C 0.8993(9) 0.9301(8) 0.6077(3) 0.039(2) Uani 1 1 d . . .
C45A C 0.2434(10) -0.1822(10) 0.0951(3) 0.049(3) Uani 1 1 d . . .
H45A H 0.1772 -0.1489 0.0992 0.059 Uiso 1 1 calc R . .
C45B C 0.7751(10) 0.8551(9) -0.0766(3) 0.046(3) Uani 1 1 d . . .
H45B H 0.8128 0.8389 -0.0498 0.055 Uiso 1 1 calc R . .
C45C C 0.8728(9) 0.9618(9) 0.6478(3) 0.043(2) Uani 1 1 d . . .
H45C H 0.9288 0.9884 0.6699 0.052 Uiso 1 1 calc R . .
C46A C 0.2974(10) -0.2327(10) 0.1283(3) 0.049(3) Uani 1 1 d . . .
H46A H 0.2677 -0.2350 0.1545 0.059 Uiso 1 1 calc R . .
C46B C 0.6648(9) 0.8437(9) -0.0839(3) 0.043(2) Uani 1 1 d . . .
H46B H 0.6254 0.8192 -0.0623 0.051 Uiso 1 1 calc R . .
C46C C 0.7630(9) 0.9545(9) 0.6554(3) 0.043(2) Uani 1 1 d . . .
H46C H 0.7443 0.9787 0.6826 0.052 Uiso 1 1 calc R . .
C47A C 0.2204(9) -0.1253(8) 0.0200(3) 0.039(2) Uani 1 1 d . . .
C47B C 0.9583(9) 0.9041(7) -0.0995(3) 0.037(2) Uani 1 1 d . . .
C47C C 1.0173(10) 0.9395(8) 0.5992(3) 0.041(2) Uani 1 1 d . . .
O48A O 0.2561(6) -0.1313(6) -0.0153(2) 0.0434(17) Uani 1 1 d . . .
O48B O 1.0148(6) 0.9175(6) -0.1291(2) 0.0440(17) Uani 1 1 d . . .
O48C O 1.0365(6) 0.9234(5) 0.5606(2) 0.0391(16) Uani 1 1 d . . .
O49A O 0.1346(6) -0.0817(6) 0.0283(2) 0.0453(18) Uani 1 1 d . . .
O49B O 1.0045(6) 0.9036(6) -0.0604(2) 0.0396(16) Uani 1 1 d . . .
O49C O 1.0914(6) 0.9613(6) 0.6292(2) 0.0418(17) Uani 1 1 d . . .
C61 C 1.1454(11) 1.2033(10) 0.7111(4) 0.052(3) Uani 1 1 d . . .
C62 C 1.2069(12) 1.1111(11) 0.7086(4) 0.060(4) Uani 1 1 d . . .
H62 H 1.2112 1.0738 0.6819 0.072 Uiso 1 1 calc R . .
C63 C 1.2582(11) 1.0792(10) 0.7451(4) 0.051(3) Uani 1 1 d . . .
H63 H 1.2970 1.0169 0.7428 0.061 Uiso 1 1 calc R . .
C64 C 1.2608(10) 1.1267(10) 0.7856(4) 0.051(3) Uani 1 1 d . . .
C65 C 1.1983(10) 1.2179(10) 0.7875(4) 0.051(3) Uani 1 1 d . . .
H65 H 1.1950 1.2559 0.8141 0.061 Uiso 1 1 calc R . .
C66 C 1.1429(11) 1.2507(11) 0.7504(4) 0.056(3) Uani 1 1 d . . .
H66 H 1.1002 1.3105 0.7526 0.067 Uiso 1 1 calc R . .
C67 C 1.0820(12) 1.2380(12) 0.6708(4) 0.062(3) Uani 1 1 d . . .
H67A H 1.0031 1.2329 0.6730 0.093 Uiso 1 1 calc GR . .
H67B H 1.0977 1.1932 0.6462 0.093 Uiso 1 1 calc GR . .
H67C H 1.1041 1.3104 0.6672 0.093 Uiso 1 1 calc GR . .
C68 C 1.3180(12) 1.0900(11) 0.8257(4) 0.060(3) Uani 1 1 d . . .
H68A H 1.3559 1.0263 0.8190 0.090 Uiso 1 1 calc GR . .
H68B H 1.2642 1.0753 0.8451 0.090 Uiso 1 1 calc GR . .
H68C H 1.3718 1.1441 0.8394 0.090 Uiso 1 1 calc GR . .
C71 C -0.0027(10) 0.8345(12) -0.2523(4) 0.057(3) Uani 1 1 d . . .
C72 C -0.0383(12) 0.7570(12) -0.2293(4) 0.062(3) Uani 1 1 d . . .
H72 H -0.0622 0.7738 -0.2023 0.074 Uiso 1 1 calc R . .
C73 C -0.0396(13) 0.6536(12) -0.2454(4) 0.065(4) Uani 1 1 d . . .
H73 H -0.0643 0.6010 -0.2288 0.078 Uiso 1 1 calc R . .
C74 C -0.0069(11) 0.6241(11) -0.2839(5) 0.063(3) Uani 1 1 d . . .
C75 C 0.0294(12) 0.7045(12) -0.3076(4) 0.064(4) Uani 1 1 d . . .
H75 H 0.0525 0.6882 -0.3347 0.077 Uiso 1 1 calc R . .
C76 C 0.0315(13) 0.8059(11) -0.2914(4) 0.063(3) Uani 1 1 d . . .
H76 H 0.0574 0.8588 -0.3076 0.075 Uiso 1 1 calc R . .
C77 C -0.0029(13) 0.9482(12) -0.2368(4) 0.068(4) Uani 1 1 d . . .
H77A H -0.0776 0.9730 -0.2426 0.102 Uiso 1 1 calc GR . .
H77B H 0.0469 0.9890 -0.2517 0.102 Uiso 1 1 calc GR . .
H77C H 0.0216 0.9563 -0.2059 0.102 Uiso 1 1 calc GR . .
C78 C -0.0071(15) 0.5158(13) -0.3011(6) 0.087(5) Uani 1 1 d . . .
H78A H 0.0679 0.4912 -0.2968 0.130 Uiso 1 1 calc GR . .
H78B H -0.0342 0.5109 -0.3318 0.130 Uiso 1 1 calc GR . .
H78C H -0.0550 0.4725 -0.2863 0.130 Uiso 1 1 calc GR . .
C81 C 0.2022(14) -0.5091(16) 0.1831(5) 0.082(5) Uani 1 1 d . . .
C82 C 0.1155(14) -0.4494(15) 0.1668(5) 0.077(5) Uani 1 1 d . . .
H82 H 0.0692 -0.4763 0.1417 0.092 Uiso 1 1 calc R . .
C83 C 0.0938(13) -0.3530(14) 0.1855(5) 0.071(4) Uani 1 1 d . . .
H83 H 0.0350 -0.3147 0.1729 0.086 Uiso 1 1 calc R . .
C84 C 0.1586(12) -0.3127(12) 0.2228(5) 0.065(4) Uani 1 1 d . . .
C85 C 0.2472(11) -0.3692(11) 0.2397(4) 0.058(3) Uani 1 1 d . . .
H85 H 0.2931 -0.3422 0.2648 0.070 Uiso 1 1 calc R . .
C86 C 0.2685(12) -0.4656(12) 0.2195(4) 0.065(4) Uani 1 1 d . . .
H86 H 0.3299 -0.5022 0.2311 0.078 Uiso 1 1 calc R . .
C87 C 0.2235(16) -0.6073(15) 0.1605(5) 0.090(5) Uani 1 1 d . . .
H87A H 0.2871 -0.6383 0.1761 0.135 Uiso 1 1 calc GR . .
H87B H 0.2389 -0.5945 0.1316 0.135 Uiso 1 1 calc GR . .
H87C H 0.1590 -0.6552 0.1587 0.135 Uiso 1 1 calc GR . .
C88 C 0.1441(13) -0.2076(13) 0.2428(6) 0.086(5) Uani 1 1 d . . .
H88A H 0.1484 -0.2105 0.2739 0.128 Uiso 1 1 calc GR . .
H88B H 0.0721 -0.1832 0.2314 0.128 Uiso 1 1 calc GR . .
H88C H 0.2021 -0.1593 0.2363 0.128 Uiso 1 1 calc GR . .
C96 C 0.4058(12) -0.4496(13) -0.0116(4) 0.066(4) Uani 1 1 d . . .
H96 H 0.3398 -0.4158 -0.0200 0.080 Uiso 1 1 calc R . .
C91 C 0.4002(11) -0.5386(12) 0.0103(4) 0.057(3) Uani 1 1 d . . .
C92 C 0.4971(14) -0.5918(14) 0.0216(4) 0.074(4) Uani 1 1 d . . .
H92 H 0.4952 -0.6545 0.0358 0.089 Uiso 1 1 calc R . .
C103 C 0.5947(19) -0.4436(17) 0.5155(6) 0.044(5) Uiso 0.5 1 d . . .
H103 H 0.6619 -0.4060 0.5260 0.053 Uiso 0.5 1 calc R . .
C102 C 0.5890(17) -0.5193(15) 0.4827(6) 0.037(4) Uiso 0.5 1 d . . .
H102 H 0.6541 -0.5318 0.4702 0.044 Uiso 0.5 1 calc R . .
C101 C 0.5000(18) -0.5762(17) 0.4672(6) 0.040(4) Uiso 0.5 1 d . . .
C107 C 0.533(2) -0.6549(19) 0.4304(7) 0.049(5) Uiso 0.5 1 d . . .
H10A H 0.5560 -0.6155 0.4075 0.073 Uiso 0.5 1 calc GR . .
H10B H 0.4688 -0.7010 0.4190 0.073 Uiso 0.5 1 calc GR . .
H10C H 0.5929 -0.6966 0.4422 0.073 Uiso 0.5 1 calc GR . .
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
O38B Mn1 O38B 180.0(3) 2 .
O38B Mn1 O49A 94.4(3) . .
O38B Mn1 O49A 85.6(3) 2 .
O38B Mn1 O49A 85.6(3) . 2
O38B Mn1 O49A 94.4(3) 2 2
O38B Mn1 O49B 91.6(3) . 2_665
O38B Mn1 O49B 91.6(3) 2 1_445
O38B Mn1 O49B 88.4(3) . 1_445
O38B Mn1 O49B 88.4(3) 2 2_665
O49A Mn1 O49A 180.0 2 .
O49A Mn1 O49B 88.8(3) 2 2_665
O49A Mn1 O49B 91.2(3) 2 1_445
O49A Mn1 O49B 91.2(3) . 2_665
O49A Mn1 O49B 88.8(3) . 1_445
O49B Mn1 O49B 180.0(5) 2_665 1_445
N21A C1A N11A 114.6(10) . .
N11B C1B N21B 111.4(9) . .
N21C C1 N11C 111.1(8) . .
N12B Mn2 O48B 78.7(3) 1_545 1_445
N22B Mn2 N12B 80.3(3) 1_545 1_545
N22B Mn2 O48B 104.0(3) 1_545 1_445
O39B Mn2 N12B 159.5(3) . 1_545
O39B Mn2 N22B 88.3(3) . 1_545
O39B Mn2 O48B 87.7(3) . 1_445
O39B Mn2 O49B 98.3(3) . 1_445
O48A Mn2 N12B 93.8(3) . 1_545
O48A Mn2 N22B 96.7(3) . 1_545
O48A Mn2 O39B 104.5(3) . .
O48A Mn2 O48B 156.3(3) . 1_445
O48A Mn2 O49B 100.9(3) . 1_445
O49B Mn2 N12B 87.1(3) 1_445 1_545
O49B Mn2 N22B 158.9(3) 1_445 1_545
O49B Mn2 O48B 56.6(2) 1_445 1_445
O38A Mn3 O38A 180.0(3) . 2_556
O38A Mn3 O38C 94.7(3) . .
O38A Mn3 O38C 94.7(3) 2_556 2_556
O38A Mn3 O38C 85.3(3) . 2_556
O38A Mn3 O38C 85.3(3) 2_556 .
O38A Mn3 O48C 90.6(3) . 2_666
O38A Mn3 O48C 89.4(3) . 1_445
O38A Mn3 O48C 90.6(3) 2_556 1_445
O38A Mn3 O48C 89.4(3) 2_556 2_666
O38C Mn3 O38C 180.0 2_556 .
O38C Mn3 O48C 90.2(3) . 1_445
O38C Mn3 O48C 89.8(3) 2_556 1_445
O38C Mn3 O48C 89.8(3) . 2_666
O38C Mn3 O48C 90.2(3) 2_556 2_666
O48C Mn3 O48C 180.0 2_666 1_445
N12C Mn4 C47C 82.5(3) 1_545 1_445
N12C Mn4 O49C 80.2(3) 1_545 1_445
N22C Mn4 N12C 79.6(3) 1_545 1_545
N22C Mn4 C47C 133.9(3) 1_545 1_445
N22C Mn4 O49C 106.3(3) 1_545 1_445
O39A Mn4 N12C 90.7(3) . 1_545
O39A Mn4 N22C 95.0(3) . 1_545
O39A Mn4 O39C 105.4(3) . .
O39A Mn4 C47C 127.5(3) . 1_445
O39A Mn4 O48C 99.1(3) . 1_445
O39A Mn4 O49C 154.7(3) . 1_445
O39C Mn4 N12C 160.6(3) . 1_545
O39C Mn4 N22C 88.1(3) . 1_545
O39C Mn4 C47C 95.7(3) . 1_445
O39C Mn4 O48C 98.9(3) . 1_445
O39C Mn4 O49C 89.1(3) . 1_445
O48C Mn4 N12C 89.0(3) 1_445 1_545
O48C Mn4 N22C 161.9(3) 1_445 1_545
O48C Mn4 C47C 29.2(3) 1_445 1_445
O48C Mn4 O49C 57.5(2) 1_445 1_445
O49C Mn4 C47C 28.3(3) 1_445 1_445
N12A N11A C1A 118.5(8) . .
N12A N11A C15A 113.9(9) . .
C15A N11A C1A 127.6(10) . .
N12B N11B C1B 117.4(9) . .
C15B N11B C1B 132.0(9) . .
C15B N11B N12B 110.2(8) . .
N12C N11C C1 118.3(9) . .
N12C N11C C15 111.5(8) . .
C15 N11C C1 130.0(8) . .
N11A N12A C13A 104.4(9) . .
N11B N12B Mn2 120.2(6) . 1_565
C13B N12B Mn2 131.4(7) . 1_565
C13B N12B N11B 105.9(8) . .
N11C N12C Mn4 120.8(7) . 1_565
C13 N12C Mn4 131.0(7) . 1_565
C13 N12C N11C 107.3(9) . .
N12A C13A C14A 110.1(11) . .
N12A C13A C16A 120.6(11) . .
C14A C13A C16A 129.2(10) . .
N12B C13B C14B 110.6(9) . .
N12B C13B C16B 120.7(9) . .
C14B C13B C16B 128.6(9) . .
N12C C13 C14 108.6(9) . .
N12C C13 C16 121.7(10) . .
C14 C13 C16 129.6(9) . .
C13A C14A C31A 128.0(11) . .
C15A C14A C13A 106.4(9) . .
C15A C14A C31A 125.5(11) . .
C13B C14B C31B 128.2(9) . .
C15B C14B C13B 105.3(9) . .
C15B C14B C31B 126.5(10) . .
C13 C14 C31C 126.7(9) . .
C15 C14 C13 106.0(9) . .
C15 C14 C31C 127.2(10) . .
N11A C15A C14A 105.0(10) . .
N11A C15A C17A 125.8(11) . .
C14A C15A C17A 129.0(10) . .
N11B C15B C17B 121.5(10) . .
C14B C15B N11B 107.7(9) . .
C14B C15B C17B 130.8(11) . .
N11C C15 C14 106.5(9) . .
N11C C15 C17 122.7(9) . .
C14 C15 C17 130.7(10) . .
N22A N21A C1A 118.4(8) . .
C25A N21A C1A 129.2(9) . .
C25A N21A N22A 112.1(8) . .
N22B N21B C1B 116.8(8) . .
N22B N21B C25B 112.0(8) . .
C25B N21B C1B 130.6(9) . .
N22C N21C C1 115.2(8) . .
C25 N21C C1 132.1(9) . .
C25 N21C N22C 111.5(8) . .
C23A N22A N21A 104.2(9) . .
N21B N22B Mn2 123.9(7) . 1_565
C23B N22B Mn2 127.8(7) . 1_565
C23B N22B N21B 106.5(8) . .
N21C N22C Mn4 124.6(6) . 1_565
C23 N22C Mn4 126.9(7) . 1_565
C23 N22C N21C 105.8(8) . .
N22A C23A C24A 112.5(9) . .
N22A C23A C26A 119.7(10) . .
C24A C23A C26A 127.7(10) . .
N22B C23B C24B 110.5(9) . .
N22B C23B C26B 122.5(10) . .
C24B C23B C26B 127.0(11) . .
N22C C23 C24 111.8(10) . .
N22C C23 C26 122.1(10) . .
C24 C23 C26 126.1(10) . .
C23A C24A C41A 128.2(10) . .
C25A C24A C23A 104.2(9) . .
C25A C24A C41A 127.5(11) . .
C23B C24B C41B 125.3(10) . .
C25B C24B C23B 104.9(10) . .
C25B C24B C41B 129.8(9) . .
C23 C24 C41C 127.0(9) . .
C25 C24 C23 103.3(9) . .
C25 C24 C41C 129.7(9) . .
N21A C25A C24A 107.0(9) . .
N21A C25A C27A 122.6(9) . .
C24A C25A C27A 130.4(10) . .
N21B C25B C24B 106.2(8) . .
N21B C25B C27B 124.8(9) . .
C24B C25B C27B 129.0(10) . .
N21C C25 C24 107.6(9) . .
N21C C25 C27 123.1(10) . .
C24 C25 C27 129.3(10) . .
C32A C31A C14A 119.3(10) . .
C32A C31A C36A 119.7(10) . .
C36A C31A C14A 120.9(10) . .
C32B C31B C14B 122.1(9) . .
C36B C31B C14B 118.6(10) . .
C36B C31B C32B 119.3(10) . .
C32C C31C C14 117.3(10) . .
C36C C31C C14 121.6(10) . .
C36C C31C C32C 120.9(10) . .
C31A C32A C33A 121.5(11) . .
C33B C32B C31B 121.3(10) . .
C33C C32C C31C 118.6(10) . .
C34A C33A C32A 119.1(11) . .
C32B C33B C34B 118.9(10) . .
C34C C33C C32C 120.6(11) . .
C33A C34A C35A 119.3(10) . .
C33A C34A C37A 121.0(10) . .
C35A C34A C37A 119.6(10) . .
C33B C34B C37B 117.8(9) . .
C35B C34B C33B 120.1(10) . .
C35B C34B C37B 122.0(9) . .
C33C C34C C37C 120.5(10) . .
C35C C34C C33C 120.3(10) . .
C35C C34C C37C 119.2(10) . .
C34A C35A C36A 120.7(10) . .
C34B C35B C36B 120.2(10) . .
C34C C35C C36C 119.5(10) . .
C31A C36A C35A 119.6(11) . .
C31B C36B C35B 120.1(10) . .
C31C C36C C35C 120.0(10) . .
O38A C37A C34A 115.7(9) . .
O39A C37A C34A 118.1(10) . .
O39A C37A O38A 126.2(9) . .
O38B C37B C34B 117.9(9) . .
O38B C37B O39B 125.3(10) . .
O39B C37B C34B 116.6(9) . .
O38C C37C C34C 118.6(10) . .
O38C C37C O39C 124.6(10) . .
O39C C37C C34C 116.8(9) . .
C37A O38A Mn3 140.4(6) . .
C37B O38B Mn1 141.4(7) . .
C37C O38C Mn3 141.6(7) . .
C37A O39A Mn4 129.6(7) . .
C37B O39B Mn2 122.5(7) . .
C37C O39C Mn4 124.7(7) . .
C42A C41A C24A 124.8(11) . .
C42A C41A C46A 116.7(10) . .
C46A C41A C24A 118.4(10) . .
C42B C41B C24B 122.0(10) . .
C42B C41B C46B 120.2(10) . .
C46B C41B C24B 117.8(9) . .
C42C C41C C24 119.5(10) . .
C46C C41C C24 121.9(9) . .
C46C C41C C42C 118.4(10) . .
C41A C42A C43A 123.6(11) . .
C41B C42B C43B 119.5(10) . .
C43C C42C C41C 120.9(10) . .
C42A C43A C44A 119.7(10) . .
C44B C43B C42B 120.0(9) . .
C44C C43C C42C 119.9(10) . .
C43A C44A C47A 120.7(9) . .
C45A C44A C43A 118.2(10) . .
C45A C44A C47A 121.0(10) . .
C43B C44B C45B 118.8(10) . .
C43B C44B C47B 121.6(9) . .
C45B C44B C47B 119.5(9) . .
C43C C44C C45C 120.6(10) . .
C43C C44C C47C 119.7(9) . .
C45C C44C C47C 119.6(9) . .
C44A C45A C46A 121.8(11) . .
C46B C45B C44B 120.7(10) . .
C44C C45C C46C 119.5(10) . .
C45A C46A C41A 119.8(10) . .
C45B C46B C41B 120.6(10) . .
C41C C46C C45C 120.7(9) . .
O48A C47A C44A 117.9(9) . .
O48A C47A O49A 126.3(10) . .
O49A C47A C44A 115.7(9) . .
O48B C47B C44B 120.4(9) . .
O48B C47B O49B 120.7(10) . .
O49B C47B C44B 118.9(9) . .
C44C C47C Mn4 173.2(7) . 1_665
O48C C47C Mn4 57.4(5) . 1_665
O48C C47C C44C 117.7(9) . .
O49C C47C Mn4 65.1(6) . 1_665
O49C C47C C44C 119.9(9) . .
O49C C47C O48C 122.4(11) . .
C47A O48A Mn2 127.0(7) . .
C47B O48B Mn2 85.2(6) . 1_665
Mn4 O48C Mn3 107.1(3) 1_665 1_665
C47C O48C Mn3 136.7(7) . 1_665
C47C O48C Mn4 93.3(6) . 1_665
C47A O49A Mn1 142.3(7) . .
Mn2 O49B Mn1 108.2(3) 1_665 1_665
C47B O49B Mn1 136.1(6) . 1_665
C47B O49B Mn2 96.9(6) . 1_665
C47C O49C Mn4 86.6(6) . 1_665
C62 C61 C67 119.1(11) . .
C66 C61 C62 117.0(12) . .
C66 C61 C67 123.8(13) . .
C63 C62 C61 117.9(11) . .
C62 C63 C64 127.1(13) . .
C63 C64 C65 114.1(11) . .
C63 C64 C68 126.3(12) . .
C65 C64 C68 119.6(11) . .
C66 C65 C64 119.6(11) . .
C61 C66 C65 124.2(13) . .
C72 C71 C76 117.8(14) . .
C72 C71 C77 121.9(12) . .
C76 C71 C77 120.3(13) . .
C71 C72 C73 119.9(12) . .
C74 C73 C72 123.1(13) . .
C73 C74 C75 116.6(14) . .
C73 C74 C78 123.7(14) . .
C75 C74 C78 119.7(14) . .
C76 C75 C74 120.1(13) . .
C75 C76 C71 122.5(13) . .
C82 C81 C87 120.2(15) . .
C86 C81 C82 116.1(17) . .
C86 C81 C87 123.5(18) . .
C83 C82 C81 123.2(14) . .
C82 C83 C84 119.7(15) . .
C83 C84 C85 118.7(15) . .
C83 C84 C88 122.3(15) . .
C85 C84 C88 118.7(13) . .
C84 C85 C86 120.3(12) . .
C81 C86 C85 121.9(15) . .
C92 C96 C91 122.6(14) 2_645 .
C96 C91 C97 120.2(13) . .
C96 C91 C92 119.2(14) . .
C92 C91 C97 120.6(15) . .
C96 C92 C91 118.1(16) 2_645 .
C102 C103 C101 118(2) . 2_646
C101 C102 C103 125(2) . .
C103 C101 C107 135(2) 2_646 .
C102 C101 C103 118(2) . 2_646
C102 C101 C107 107.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O38B 2.117(8) 2
Mn1 O38B 2.117(8) .
Mn1 O49A 2.123(7) 2
Mn1 O49A 2.123(7) .
Mn1 O49B 2.211(6) 1_445
Mn1 O49B 2.211(6) 2_665
C1A N11A 1.452(14) .
C1A N21A 1.440(13) .
C1B N11B 1.417(14) .
C1B N21B 1.452(14) .
C1 N11C 1.462(13) .
C1 N21C 1.455(14) .
Mn2 N12B 2.323(9) 1_545
Mn2 N22B 2.236(9) 1_545
Mn2 O39B 2.100(8) .
Mn2 O48A 2.093(7) .
Mn2 O48B 2.451(7) 1_445
Mn2 O49B 2.174(7) 1_445
Mn3 O38A 2.128(7) .
Mn3 O38A 2.128(7) 2_556
Mn3 O38C 2.129(8) 2_556
Mn3 O38C 2.129(8) .
Mn3 O48C 2.217(7) 2_666
Mn3 O48C 2.217(7) 1_445
Mn4 N12C 2.340(9) 1_545
Mn4 N22C 2.228(9) 1_545
Mn4 O39A 2.061(7) .
Mn4 O39C 2.095(8) .
Mn4 C47C 2.601(12) 1_445
Mn4 O48C 2.196(8) 1_445
Mn4 O49C 2.364(7) 1_445
C97 C91 1.51(2) .
N11A N12A 1.348(14) .
N11A C15A 1.374(13) .
N11B N12B 1.390(11) .
N11B C15B 1.372(15) .
N11C N12C 1.339(11) .
N11C C15 1.350(14) .
N12A C13A 1.359(14) .
N12B Mn2 2.323(9) 1_565
N12B C13B 1.316(14) .
N12C Mn4 2.340(9) 1_565
N12C C13 1.313(14) .
C13A C14A 1.423(16) .
C13A C16A 1.466(19) .
C13B C14B 1.439(14) .
C13B C16B 1.482(14) .
C13 C14 1.429(15) .
C13 C16 1.480(15) .
C14A C15A 1.380(17) .
C14A C31A 1.497(14) .
C14B C15B 1.361(15) .
C14B C31B 1.474(15) .
C14 C15 1.358(14) .
C14 C31C 1.510(14) .
C15A C17A 1.472(18) .
C15B C17B 1.484(14) .
C15 C17 1.517(14) .
N21A N22A 1.369(12) .
N21A C25A 1.360(14) .
N21B N22B 1.353(11) .
N21B C25B 1.355(13) .
N21C N22C 1.383(12) .
N21C C25 1.337(14) .
N22A C23A 1.323(13) .
N22B Mn2 2.236(9) 1_565
N22B C23B 1.317(14) .
N22C Mn4 2.228(8) 1_565
N22C C23 1.293(14) .
C23A C24A 1.417(17) .
C23A C26A 1.474(15) .
C23B C24B 1.423(14) .
C23B C26B 1.491(15) .
C23 C24 1.443(14) .
C23 C26 1.493(16) .
C24A C25A 1.377(15) .
C24A C41A 1.455(15) .
C24B C25B 1.396(15) .
C24B C41B 1.486(16) .
C24 C25 1.395(15) .
C24 C41C 1.452(15) .
C25A C27A 1.485(15) .
C25B C27B 1.494(13) .
C25 C27 1.506(15) .
C31A C32A 1.342(17) .
C31A C36A 1.364(15) .
C31B C32B 1.408(15) .
C31B C36B 1.388(15) .
C31C C32C 1.398(16) .
C31C C36C 1.362(16) .
C32A C33A 1.408(16) .
C32B C33B 1.370(15) .
C32C C33C 1.390(15) .
C33A C34A 1.353(16) .
C33B C34B 1.420(14) .
C33C C34C 1.381(16) .
C34A C35A 1.382(17) .
C34A C37A 1.525(14) .
C34B C35B 1.383(15) .
C34B C37B 1.506(15) .
C34C C35C 1.377(16) .
C34C C37C 1.501(15) .
C35A C36A 1.388(15) .
C35B C36B 1.394(16) .
C35C C36C 1.404(15) .
C37A O38A 1.267(13) .
C37A O39A 1.241(12) .
C37B O38B 1.234(12) .
C37B O39B 1.282(12) .
C37C O38C 1.230(13) .
C37C O39C 1.291(13) .
C41A C42A 1.360(15) .
C41A C46A 1.421(17) .
C41B C42B 1.390(15) .
C41B C46B 1.390(15) .
C41C C42C 1.401(14) .
C41C C46C 1.400(16) .
C42A C43A 1.365(15) .
C42B C43B 1.408(16) .
C42C C43C 1.393(16) .
C43A C44A 1.394(15) .
C43B C44B 1.377(15) .
C43C C44C 1.382(15) .
C44A C45A 1.372(15) .
C44A C47A 1.517(14) .
C44B C45B 1.429(16) .
C44B C47B 1.490(15) .
C44C C45C 1.385(14) .
C44C C47C 1.510(16) .
C45A C46A 1.380(16) .
C45B C46B 1.345(16) .
C45C C46C 1.402(16) .
C47A O48A 1.249(12) .
C47A O49A 1.259(13) .
C47B O48B 1.252(12) .
C47B O49B 1.289(12) .
C47C Mn4 2.602(12) 1_665
C47C O48C 1.273(12) .
C47C O49C 1.236(13) .
O48B Mn2 2.451(7) 1_665
O48C Mn3 2.217(7) 1_665
O48C Mn4 2.196(8) 1_665
O49B Mn1 2.211(6) 1_665
O49B Mn2 2.174(7) 1_665
O49C Mn4 2.364(7) 1_665
C61 C62 1.43(2) .
C61 C66 1.349(17) .
C61 C67 1.506(18) .
C62 C63 1.339(18) .
C63 C64 1.375(16) .
C64 C65 1.427(18) .
C64 C68 1.480(18) .
C65 C66 1.377(18) .
C71 C72 1.37(2) .
C71 C76 1.385(17) .
C71 C77 1.51(2) .
C72 C73 1.39(2) .
C73 C74 1.36(2) .
C74 C75 1.41(2) .
C74 C78 1.46(2) .
C75 C76 1.37(2) .
C81 C82 1.40(3) .
C81 C86 1.39(2) .
C81 C87 1.46(2) .
C82 C83 1.39(2) .
C83 C84 1.39(2) .
C84 C85 1.40(2) .
C84 C88 1.48(2) .
C85 C86 1.40(2) .
C96 C91 1.38(2) .
C96 C92 1.37(2) 2_645
C91 C92 1.41(2) .
C92 C96 1.37(2) 2_645
C103 C102 1.37(3) .
C103 C101 1.37(3) 2_646
C102 C101 1.31(3) .
C101 C103 1.37(3) 2_646
C101 C107 1.59(3) .
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_4
C1A N11A N12A C13A -178.2(9) . .
C1A N11A C15A C14A -179.9(10) . .
C1A N11A C15A C17A -3.6(18) . .
C1A N21A N22A C23A -174.5(10) . .
C1A N21A C25A C24A 174.5(11) . .
C1A N21A C25A C27A -4.4(19) . .
C1B N11B N12B Mn2 -10.0(12) . 1_565
C1B N11B N12B C13B -174.2(9) . .
C1B N11B C15B C14B 170.2(11) . .
C1B N11B C15B C17B -11.7(18) . .
C1B N21B N22B Mn2 6.8(12) . 1_565
C1B N21B N22B C23B 172.4(9) . .
C1B N21B C25B C24B -171.6(10) . .
C1B N21B C25B C27B 10.2(18) . .
C1 N11C N12C Mn4 5.6(12) . 1_565
C1 N11C N12C C13 176.3(9) . .
C1 N11C C15 C14 -173.5(10) . .
C1 N11C C15 C17 9.7(17) . .
C1 N21C N22C Mn4 -7.8(11) . 1_565
C1 N21C N22C C23 -170.2(8) . .
C1 N21C C25 C24 168.0(10) . .
C1 N21C C25 C27 -13.4(17) . .
Mn2 N12B C13B C14B -158.5(7) 1_565 .
Mn2 N12B C13B C16B 18.8(16) 1_565 .
Mn2 N22B C23B C24B 165.2(7) 1_565 .
Mn2 N22B C23B C26B -16.6(16) 1_565 .
Mn4 N12C C13 C14 166.9(7) 1_565 .
Mn4 N12C C13 C16 -10.0(17) 1_565 .
Mn4 N22C C23 C24 -161.5(7) 1_565 .
Mn4 N22C C23 C26 20.1(15) 1_565 .
Mn4 C47C O48C Mn3 -119.4(9) 1_665 1_665
C97 C91 C92 C96 -179.5(11) . 2_645
N11A C1A N21A N22A -104.5(11) . .
N11A C1A N21A C25A 80.6(15) . .
N11A N12A C13A C14A -3.4(12) . .
N11A N12A C13A C16A 179.7(11) . .
N11B C1B N21B N22B -70.0(12) . .
N11B C1B N21B C25B 100.2(12) . .
N11B N12B C13B C14B 3.2(12) . .
N11B N12B C13B C16B -179.5(10) . .
N11C C1 N21C N22C 69.7(11) . .
N11C C1 N21C C25 -96.8(12) . .
N11C N12C C13 C14 -2.5(12) . .
N11C N12C C13 C16 -179.4(10) . .
N12A N11A C15A C14A -0.8(12) . .
N12A N11A C15A C17A 175.5(11) . .
N12A C13A C14A C15A 3.0(13) . .
N12A C13A C14A C31A -179.2(11) . .
N12B N11B C15B C14B -1.8(12) . .
N12B N11B C15B C17B 176.3(9) . .
N12B C13B C14B C15B -4.3(12) . .
N12B C13B C14B C31B 176.6(11) . .
N12C N11C C15 C14 1.4(12) . .
N12C N11C C15 C17 -175.4(9) . .
N12C C13 C14 C15 3.4(13) . .
N12C C13 C14 C31C -174.5(11) . .
C13A C14A C15A N11A -1.3(12) . .
C13A C14A C15A C17A -177.5(12) . .
C13A C14A C31A C32A -100.2(16) . .
C13A C14A C31A C36A 82.7(16) . .
C13B C14B C15B N11B 3.6(12) . .
C13B C14B C15B C17B -174.3(11) . .
C13B C14B C31B C32B 40.8(16) . .
C13B C14B C31B C36B -136.4(11) . .
C13 C14 C15 N11C -2.9(12) . .
C13 C14 C15 C17 173.6(11) . .
C13 C14 C31C C32C 131.2(12) . .
C13 C14 C31C C36C -44.6(17) . .
C14A C31A C32A C33A -176.4(13) . .
C14A C31A C36A C35A 174.9(11) . .
C14B C31B C32B C33B -176.9(10) . .
C14B C31B C36B C35B 177.9(10) . .
C14 C31C C32C C33C -175.6(10) . .
C14 C31C C36C C35C 174.3(10) . .
C15A N11A N12A C13A 2.6(12) . .
C15A C14A C31A C32A 77.2(17) . .
C15A C14A C31A C36A -99.9(14) . .
C15B N11B N12B Mn2 163.3(7) . 1_565
C15B N11B N12B C13B -0.9(12) . .
C15B C14B C31B C32B -138.0(12) . .
C15B C14B C31B C36B 44.7(16) . .
C15 N11C N12C Mn4 -170.0(7) . 1_565
C15 N11C N12C C13 0.7(12) . .
C15 C14 C31C C32C -46.4(17) . .
C15 C14 C31C C36C 137.9(12) . .
C16A C13A C14A C15A 179.6(13) . .
C16A C13A C14A C31A -3(2) . .
C16B C13B C14B C15B 178.6(11) . .
C16B C13B C14B C31B -0.4(18) . .
C16 C13 C14 C15 179.9(12) . .
C16 C13 C14 C31C 2(2) . .
N21A C1A N11A N12A 70.9(12) . .
N21A C1A N11A C15A -110.0(12) . .
N21A N22A C23A C24A -1.3(12) . .
N21A N22A C23A C26A -177.9(10) . .
N21B C1B N11B N12B 70.7(12) . .
N21B C1B N11B C15B -100.8(13) . .
N21B N22B C23B C24B 0.3(12) . .
N21B N22B C23B C26B 178.5(10) . .
N21C C1 N11C N12C -68.4(12) . .
N21C C1 N11C C15 106.3(12) . .
N21C N22C C23 C24 0.2(11) . .
N21C N22C C23 C26 -178.1(10) . .
N22A N21A C25A C24A -0.7(13) . .
N22A N21A C25A C27A -179.5(10) . .
N22A C23A C24A C25A 0.9(13) . .
N22A C23A C24A C41A 178.6(11) . .
N22B N21B C25B C24B -0.9(12) . .
N22B N21B C25B C27B -179.2(10) . .
N22B C23B C24B C25B -0.9(13) . .
N22B C23B C24B C41B -178.5(10) . .
N22C N21C C25 C24 1.2(11) . .
N22C N21C C25 C27 179.7(9) . .
N22C C23 C24 C25 0.4(12) . .
N22C C23 C24 C41C 177.9(10) . .
C23A C24A C25A N21A -0.1(13) . .
C23A C24A C25A C27A 178.6(12) . .
C23A C24A C41A C42A -47.2(19) . .
C23A C24A C41A C46A 133.3(12) . .
C23B C24B C25B N21B 1.1(12) . .
C23B C24B C25B C27B 179.2(11) . .
C23B C24B C41B C42B -123.9(12) . .
C23B C24B C41B C46B 52.3(16) . .
C23 C24 C25 N21C -0.9(11) . .
C23 C24 C25 C27 -179.4(11) . .
C23 C24 C41C C42C -48.8(16) . .
C23 C24 C41C C46C 125.6(12) . .
C24A C41A C42A C43A -178.1(12) . .
C24A C41A C46A C45A 177.1(11) . .
C24B C41B C42B C43B 178.6(10) . .
C24B C41B C46B C45B -176.1(10) . .
C24 C41C C42C C43C 175.9(11) . .
C24 C41C C46C C45C -176.1(10) . .
C25A N21A N22A C23A 1.2(12) . .
C25A C24A C41A C42A 129.9(13) . .
C25A C24A C41A C46A -49.5(18) . .
C25B N21B N22B Mn2 -165.3(7) . 1_565
C25B N21B N22B C23B 0.4(12) . .
C25B C24B C41B C42B 59.1(17) . .
C25B C24B C41B C46B -124.7(13) . .
C25 N21C N22C Mn4 161.4(7) . 1_565
C25 N21C N22C C23 -0.9(11) . .
C25 C24 C41C C42C 128.1(12) . .
C25 C24 C41C C46C -57.5(17) . .
C26A C23A C24A C25A 177.2(11) . .
C26A C23A C24A C41A -5(2) . .
C26B C23B C24B C25B -178.9(11) . .
C26B C23B C24B C41B 3.4(18) . .
C26 C23 C24 C25 178.7(11) . .
C26 C23 C24 C41C -3.8(18) . .
C31A C14A C15A N11A -179.2(10) . .
C31A C14A C15A C17A 4.6(19) . .
C31A C32A C33A C34A 2(2) . .
C31B C14B C15B N11B -177.4(10) . .
C31B C14B C15B C17B 4.7(19) . .
C31B C32B C33B C34B 0.7(16) . .
C31C C14 C15 N11C 175.1(11) . .
C31C C14 C15 C17 -8(2) . .
C31C C32C C33C C34C 1.4(16) . .
C32A C31A C36A C35A -2.2(19) . .
C32A C33A C34A C35A -4(2) . .
C32A C33A C34A C37A 176.9(13) . .
C32B C31B C36B C35B 0.5(16) . .
C32B C33B C34B C35B -2.6(15) . .
C32B C33B C34B C37B -179.8(9) . .
C32C C31C C36C C35C -1.3(16) . .
C32C C33C C34C C35C -1.8(16) . .
C32C C33C C34C C37C 179.8(10) . .
C33A C34A C35A C36A 2.1(19) . .
C33A C34A C37A O38A 9.5(17) . .
C33A C34A C37A O39A -170.7(12) . .
C33B C34B C35B C36B 3.5(16) . .
C33B C34B C37B O38B -29.2(14) . .
C33B C34B C37B O39B 156.1(10) . .
C33C C34C C35C C36C 0.6(16) . .
C33C C34C C37C O38C -151.9(10) . .
C33C C34C C37C O39C 27.4(14) . .
C34A C35A C36A C31A 0.8(18) . .
C34A C37A O38A Mn3 179.8(8) . .
C34A C37A O39A Mn4 -173.4(7) . .
C34B C35B C36B C31B -2.4(16) . .
C34B C37B O38B Mn1 141.7(9) . .
C34B C37B O39B Mn2 -161.9(7) . .
C34C C35C C36C C31C 1.0(16) . .
C34C C37C O38C Mn3 -142.6(9) . .
C34C C37C O39C Mn4 160.8(7) . .
C35A C34A C37A O38A -170.0(11) . .
C35A C34A C37A O39A 9.8(17) . .
C35B C34B C37B O38B 153.7(10) . .
C35B C34B C37B O39B -21.0(15) . .
C35C C34C C37C O38C 29.7(15) . .
C35C C34C C37C O39C -151.0(10) . .
C36A C31A C32A C33A 1(2) . .
C36B C31B C32B C33B 0.3(16) . .
C36C C31C C32C C33C 0.2(16) . .
C37A C34A C35A C36A -178.4(11) . .
C37B C34B C35B C36B -179.5(9) . .
C37C C34C C35C C36C 179.0(9) . .
O38A C37A O39A Mn4 6.4(17) . .
O38B C37B O39B Mn2 23.9(15) . .
O38C C37C O39C Mn4 -19.9(15) . .
O39A C37A O38A Mn3 0(2) . .
O39B C37B O38B Mn1 -44.1(19) . .
O39C C37C O38C Mn3 38.2(18) . .
C41A C24A C25A N21A -177.8(11) . .
C41A C24A C25A C27A 1(2) . .
C41A C42A C43A C44A 0.8(19) . .
C41B C24B C25B N21B 178.6(11) . .
C41B C24B C25B C27B -3(2) . .
C41B C42B C43B C44B -5.0(16) . .
C41C C24 C25 N21C -178.3(10) . .
C41C C24 C25 C27 3.2(19) . .
C41C C42C C43C C44C -1.8(18) . .
C42A C41A C46A C45A -2.3(18) . .
C42A C43A C44A C45A -2.0(18) . .
C42A C43A C44A C47A -179.3(11) . .
C42B C41B C46B C45B 0.1(17) . .
C42B C43B C44B C45B 4.8(16) . .
C42B C43B C44B C47B -177.0(9) . .
C42C C41C C46C C45C -1.7(17) . .
C42C C43C C44C C45C 2.6(17) . .
C42C C43C C44C C47C -179.4(10) . .
C43A C44A C45A C46A 1.0(19) . .
C43A C44A C47A O48A 2.3(16) . .
C43A C44A C47A O49A -179.9(10) . .
C43B C44B C45B C46B -2.2(16) . .
C43B C44B C47B O48B -11.1(15) . .
C43B C44B C47B O49B 167.4(9) . .
C43C C44C C45C C46C -2.9(16) . .
C43C C44C C47C O48C 11.5(14) . .
C43C C44C C47C O49C -167.9(10) . .
C44A C45A C46A C41A 1.2(19) . .
C44A C47A O48A Mn2 165.9(7) . .
C44A C47A O49A Mn1 -176.4(8) . .
C44B C45B C46B C41B -0.3(17) . .
C44B C47B O48B Mn2 -174.1(8) . 1_665
C44B C47B O49B Mn1 -61.6(12) . 1_665
C44B C47B O49B Mn2 173.1(7) . 1_665
C44C C45C C46C C41C 2.4(17) . .
C44C C47C O48C Mn3 66.2(12) . 1_665
C44C C47C O48C Mn4 -174.4(8) . 1_665
C44C C47C O49C Mn4 174.8(9) . 1_665
C45A C44A C47A O48A -174.9(11) . .
C45A C44A C47A O49A 2.8(16) . .
C45B C44B C47B O48B 167.1(10) . .
C45B C44B C47B O49B -14.4(14) . .
C45C C44C C47C O48C -170.5(9) . .
C45C C44C C47C O49C 10.1(15) . .
C46A C41A C42A C43A 1.4(18) . .
C46B C41B C42B C43B 2.5(16) . .
C46C C41C C42C C43C 1.3(17) . .
C47A C44A C45A C46A 178.3(11) . .
C47B C44B C45B C46B 179.5(10) . .
C47C C44C C45C C46C 179.1(10) . .
O48A C47A O49A Mn1 1(2) . .
O48B C47B O49B Mn1 116.8(10) . 1_665
O48B C47B O49B Mn2 -8.5(10) . 1_665
O48C C47C O49C Mn4 -4.7(10) . 1_665
O49A C47A O48A Mn2 -11.6(16) . .
O49B C47B O48B Mn2 7.5(9) . 1_665
O49C C47C O48C Mn3 -114.4(11) . 1_665
O49C C47C O48C Mn4 5.0(10) . 1_665
C61 C62 C63 C64 -2(2) . .
C62 C61 C66 C65 2(2) . .
C62 C63 C64 C65 2(2) . .
C62 C63 C64 C68 180.0(14) . .
C63 C64 C65 C66 -0.3(18) . .
C64 C65 C66 C61 -2(2) . .
C66 C61 C62 C63 -0.6(19) . .
C67 C61 C62 C63 -176.8(13) . .
C67 C61 C66 C65 178.3(13) . .
C68 C64 C65 C66 -178.4(12) . .
C71 C72 C73 C74 0(2) . .
C72 C71 C76 C75 1(2) . .
C72 C73 C74 C75 0(2) . .
C72 C73 C74 C78 179.6(15) . .
C73 C74 C75 C76 1(2) . .
C74 C75 C76 C71 -1(2) . .
C76 C71 C72 C73 0(2) . .
C77 C71 C72 C73 178.2(13) . .
C77 C71 C76 C75 -177.5(13) . .
C78 C74 C75 C76 -179.0(15) . .
C81 C82 C83 C84 -1(2) . .
C82 C81 C86 C85 2(2) . .
C82 C83 C84 C85 3(2) . .
C82 C83 C84 C88 176.1(14) . .
C83 C84 C85 C86 -1(2) . .
C84 C85 C86 C81 -1(2) . .
C86 C81 C82 C83 -1(2) . .
C87 C81 C82 C83 -176.8(15) . .
C87 C81 C86 C85 178.0(15) . .
C88 C84 C85 C86 -175.0(14) . .
C96 C91 C92 C96 2.3(19) . 2_645
C92 C96 C91 C97 179.3(11) 2_645 .
C92 C96 C91 C92 -2(2) 2_645 .
C103 C102 C101 C103 2(3) . 2_646
C103 C102 C101 C107 -178.8(16) . .
C101 C103 C102 C101 -2(3) 2_646 .
