#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557248.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_1557248
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, 2(C4 H10 O)'
_chemical_formula_sum            'C97 H126 Mn3 N12 O18'
_chemical_formula_weight         1912.91
_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     direct
_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                99.40(3)
_cell_angle_beta                 97.35(3)
_cell_angle_gamma                91.57(3)
_cell_formula_units_Z            2
_cell_length_a                   12.364(3)
_cell_length_b                   12.947(3)
_cell_length_c                   30.366(6)
_cell_measurement_reflns_used    53314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.162
_cell_measurement_theta_min      0.686
_cell_volume                     4750.4(19)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.665
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.665
_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       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53314
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         0.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       plate
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
                          ?
The structure contains solvent accessible voids that contain diethyl 
ether. To account for the removed electron density, 4 diethyl 
ether molecules (42e) per asymmetric unit were added to the formula. 
Two diethyl ether molecules were located in the difference map and refined 
giving a total of 6.
;
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.437
_refine_ls_R_factor_all          0.2500
_refine_ls_R_factor_gt           0.2135
_refine_ls_shift/su_max          0.001
_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          0.5779
_refine_ls_wR_factor_ref         0.5982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10111
_reflns_number_total             17030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0fd00012d2.cif
_cod_data_source_block           MnMOF-1(DEE)
_cod_depositor_comments
'Adding full bibliography for 1557244--1557251.cif.'
_cod_original_cell_volume        4750.4(17)
_cod_database_code               1557248
_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   0.964
_shelx_estimated_absorpt_t_min   0.736
_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.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C61(H61A,H61B), C63(H63A,
 H63B), C66(H66A,H66B), C68(H68A,H68B)
2.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)
2.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,H16H,H16I), C17A(H17A,
 H17B,H17C), C17B(H17D,H17E,H17F), C17C(H17G,H17H,H17I), C26A(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F), C26C(H26G,H26H,H26I), C27A(H27A,H27B,H27C), C27B(H27D,
 H27E,H27F), C27C(H27G,H27H,H27I), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C)
;
_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 0.21915(14) 0.44992(12) 0.58033(6) 0.0680(6) Uani 1 1 d . . .
C1A C 0.3176(10) 1.3697(9) 0.6749(4) 0.072(3) Uani 1 1 d . . .
H1AA H 0.2654 1.4259 0.6792 0.086 Uiso 1 1 calc R . .
H1AB H 0.3435 1.3515 0.7047 0.086 Uiso 1 1 calc R . .
C1B C 0.2057(10) 1.2291(10) -0.1749(5) 0.081(3) Uani 1 1 d . . .
H1BA H 0.1506 1.2813 -0.1802 0.097 Uiso 1 1 calc R . .
H1BB H 0.2130 1.1855 -0.2042 0.097 Uiso 1 1 calc R . .
C1C C 0.6073(14) 0.1303(17) 0.2570(5) 0.113(5) Uani 1 1 d . . .
H1CA H 0.6737 0.1629 0.2765 0.136 Uiso 1 1 calc R . .
H1CB H 0.6252 0.0594 0.2430 0.136 Uiso 1 1 calc R . .
Mn2 Mn 0.0000 0.5000 0.5000 0.0709(7) Uani 1 2 d S T P
Mn3 Mn 0.16701(15) 0.38512(13) -0.08117(8) 0.0812(7) Uani 1 1 d . . .
Mn4 Mn 0.0000 0.5000 0.0000 0.0823(8) Uani 1 2 d S T P
N11A N 0.2623(9) 1.2778(7) 0.6457(3) 0.074(3) Uani 1 1 d . . .
N11B N 0.1700(9) 1.1645(9) -0.1455(3) 0.079(3) Uani 1 1 d . . .
N11C N 0.5245(11) 0.1193(10) 0.2847(4) 0.092(3) Uani 1 1 d . . .
N12A N 0.2102(8) 1.2887(7) 0.6045(3) 0.065(2) Uani 1 1 d . . .
N12B N 0.1449(8) 1.2050(7) -0.1053(4) 0.070(2) Uani 1 1 d . . .
N12C N 0.4778(12) 0.0229(10) 0.2833(5) 0.104(4) Uani 1 1 d . . .
C13A C 0.1769(9) 1.1922(9) 0.5834(4) 0.070(3) Uani 1 1 d . . .
C13B C 0.1271(11) 1.1256(8) -0.0841(4) 0.076(3) Uani 1 1 d . . .
C13C C 0.4108(15) 0.0347(11) 0.3158(5) 0.099(4) Uani 1 1 d . . .
C14A C 0.2103(10) 1.1172(9) 0.6108(4) 0.074(3) Uani 1 1 d . . .
C14B C 0.1408(11) 1.0281(10) -0.1114(4) 0.078(3) Uani 1 1 d . . .
C14C C 0.4161(13) 0.1432(12) 0.3358(5) 0.090(4) Uani 1 1 d . . .
C15A C 0.2660(10) 1.1746(10) 0.6509(4) 0.074(3) Uani 1 1 d . . .
C15B C 0.1702(11) 1.0552(9) -0.1507(5) 0.079(3) Uani 1 1 d . . .
C15C C 0.4873(14) 0.1909(14) 0.3159(5) 0.097(4) Uani 1 1 d . . .
C16A C 0.1170(12) 1.1773(10) 0.5373(4) 0.084(3) Uani 1 1 d . . .
H16A H 0.0846 1.2431 0.5318 0.125 Uiso 1 1 calc GR . .
H16B H 0.0591 1.1223 0.5340 0.125 Uiso 1 1 calc GR . .
H16C H 0.1676 1.1567 0.5154 0.125 Uiso 1 1 calc GR . .
C16B C 0.0981(14) 1.1429(9) -0.0364(5) 0.094(4) Uani 1 1 d . . .
H16D H 0.1565 1.1183 -0.0163 0.141 Uiso 1 1 calc GR . .
H16E H 0.0295 1.1037 -0.0358 0.141 Uiso 1 1 calc GR . .
H16F H 0.0896 1.2178 -0.0265 0.141 Uiso 1 1 calc GR . .
C16C C 0.341(2) -0.0529(17) 0.3247(8) 0.154(9) Uani 1 1 d . . .
H16G H 0.3601 -0.0636 0.3559 0.231 Uiso 1 1 calc GR . .
H16H H 0.3516 -0.1172 0.3041 0.231 Uiso 1 1 calc GR . .
H16I H 0.2637 -0.0355 0.3200 0.231 Uiso 1 1 calc GR . .
C17A C 0.3146(13) 1.1404(11) 0.6922(5) 0.089(4) Uani 1 1 d . . .
H17A H 0.3926 1.1611 0.6980 0.134 Uiso 1 1 calc GR . .
H17B H 0.3053 1.0639 0.6888 0.134 Uiso 1 1 calc GR . .
H17C H 0.2785 1.1730 0.7175 0.134 Uiso 1 1 calc GR . .
C17B C 0.1948(17) 0.9856(14) -0.1923(6) 0.122(6) Uani 1 1 d . . .
H17D H 0.1795 0.9122 -0.1898 0.183 Uiso 1 1 calc GR . .
H17E H 0.2720 0.9960 -0.1956 0.183 Uiso 1 1 calc GR . .
H17F H 0.1491 1.0029 -0.2186 0.183 Uiso 1 1 calc GR . .
C17C C 0.5239(15) 0.3050(14) 0.3209(7) 0.114(5) Uani 1 1 d . . .
H17G H 0.6038 0.3118 0.3256 0.172 Uiso 1 1 calc GR . .
H17H H 0.4955 0.3450 0.3469 0.172 Uiso 1 1 calc GR . .
H17I H 0.4960 0.3322 0.2936 0.172 Uiso 1 1 calc GR . .
N21A N 0.4090(8) 1.4076(7) 0.6561(3) 0.066(2) Uani 1 1 d . . .
N21B N 0.3123(8) 1.2840(8) -0.1553(4) 0.076(3) Uani 1 1 d . . .
N21C N 0.5819(13) 0.1889(15) 0.2232(5) 0.115(5) Uani 1 1 d . . .
N22A N 0.3875(8) 1.4479(7) 0.6170(3) 0.068(2) Uani 1 1 d . . .
N22B N 0.3095(10) 1.3605(8) -0.1209(5) 0.095(4) Uani 1 1 d . . .
N22C N 0.6422(13) 0.2871(14) 0.2303(6) 0.124(5) Uani 1 1 d . . .
C23A C 0.4843(10) 1.4612(10) 0.6030(4) 0.076(3) Uani 1 1 d . . .
C23B C 0.4124(11) 1.3902(9) -0.1056(6) 0.102(5) Uani 1 1 d . . .
C23C C 0.5987(17) 0.337(2) 0.1967(8) 0.134(7) Uani 1 1 d . . .
C24A C 0.5679(10) 1.4315(9) 0.6333(4) 0.070(3) Uani 1 1 d . . .
C24B C 0.4845(11) 1.3310(10) -0.1306(5) 0.086(4) Uani 1 1 d . . .
C24C C 0.5104(14) 0.2679(13) 0.1692(7) 0.108(5) Uani 1 1 d . . .
C25A C 0.5207(10) 1.3975(10) 0.6676(4) 0.074(3) Uani 1 1 d . . .
C25B C 0.4151(10) 1.2602(10) -0.1626(4) 0.076(3) Uani 1 1 d . . .
C25C C 0.5098(14) 0.1806(15) 0.1883(6) 0.103(5) Uani 1 1 d . . .
C26A C 0.4922(11) 1.5065(12) 0.5617(5) 0.091(4) Uani 1 1 d . . .
H26A H 0.4600 1.4562 0.5353 0.137 Uiso 1 1 calc GR . .
H26B H 0.5691 1.5219 0.5594 0.137 Uiso 1 1 calc GR . .
H26C H 0.4527 1.5713 0.5632 0.137 Uiso 1 1 calc GR . .
C26B C 0.4459(14) 1.4746(17) -0.0634(10) 0.182(13) Uani 1 1 d . . .
H26D H 0.3996 1.5345 -0.0649 0.273 Uiso 1 1 calc GR . .
H26E H 0.5225 1.4978 -0.0624 0.273 Uiso 1 1 calc GR . .
H26F H 0.4370 1.4451 -0.0363 0.273 Uiso 1 1 calc GR . .
C26C C 0.642(3) 0.4447(16) 0.1915(11) 0.191(12) Uani 1 1 d . . .
H26G H 0.6360 0.4947 0.2190 0.286 Uiso 1 1 calc GR . .
H26H H 0.5982 0.4676 0.1658 0.286 Uiso 1 1 calc GR . .
H26I H 0.7181 0.4414 0.1863 0.286 Uiso 1 1 calc GR . .
C27A C 0.5657(14) 1.3543(14) 0.7071(5) 0.100(4) Uani 1 1 d . . .
H27A H 0.6424 1.3785 0.7157 0.151 Uiso 1 1 calc GR . .
H27B H 0.5605 1.2776 0.7000 0.151 Uiso 1 1 calc GR . .
H27C H 0.5244 1.3778 0.7320 0.151 Uiso 1 1 calc GR . .
C27B C 0.4382(14) 1.1787(16) -0.1964(6) 0.114(5) Uani 1 1 d . . .
H27D H 0.3719 1.1344 -0.2080 0.172 Uiso 1 1 calc GR . .
H27E H 0.4949 1.1364 -0.1838 0.172 Uiso 1 1 calc GR . .
H27F H 0.4640 1.2088 -0.2210 0.172 Uiso 1 1 calc GR . .
C27C C 0.432(2) 0.088(2) 0.1735(8) 0.167(10) Uani 1 1 d . . .
H27G H 0.3915 0.0932 0.1441 0.250 Uiso 1 1 calc GR . .
H27H H 0.3814 0.0864 0.1956 0.250 Uiso 1 1 calc GR . .
H27I H 0.4730 0.0241 0.1710 0.250 Uiso 1 1 calc GR . .
C31A C 0.2036(10) 1.0020(8) 0.5987(5) 0.076(3) Uani 1 1 d . . .
C31B C 0.1382(11) 0.9239(9) -0.1004(5) 0.083(4) Uani 1 1 d . . .
C31C C 0.3539(11) 0.1891(10) 0.3719(5) 0.081(3) Uani 1 1 d . . .
C32A C 0.1044(9) 0.9475(8) 0.5762(4) 0.067(3) Uani 1 1 d . . .
H32A H 0.0416 0.9859 0.5697 0.081 Uiso 1 1 calc R . .
C32B C 0.2208(12) 0.8533(9) -0.1093(6) 0.098(5) Uani 1 1 d . . .
H32B H 0.2802 0.8743 -0.1234 0.117 Uiso 1 1 calc R . .
C32C C 0.2628(19) 0.245(2) 0.3635(6) 0.148(9) Uani 1 1 d . . .
H32C H 0.2336 0.2470 0.3332 0.177 Uiso 1 1 calc R . .
C33A C 0.0989(11) 0.8404(9) 0.5639(5) 0.080(3) Uani 1 1 d . . .
H33A H 0.0328 0.8062 0.5482 0.096 Uiso 1 1 calc R . .
C33B C 0.2172(11) 0.7533(8) -0.0978(5) 0.091(4) Uani 1 1 d . . .
H33B H 0.2731 0.7068 -0.1046 0.109 Uiso 1 1 calc R . .
C33C C 0.2118(15) 0.2986(14) 0.3984(6) 0.115(6) Uani 1 1 d . . .
H33C H 0.1475 0.3344 0.3914 0.138 Uiso 1 1 calc R . .
C34A C 0.1873(11) 0.7811(9) 0.5738(4) 0.076(3) Uani 1 1 d . . .
C34B C 0.1340(11) 0.7224(8) -0.0771(5) 0.086(4) Uani 1 1 d . . .
C34C C 0.2522(11) 0.3003(10) 0.4417(4) 0.076(3) Uani 1 1 d . . .
C35A C 0.2856(12) 0.8342(10) 0.5971(5) 0.085(4) Uani 1 1 d . . .
H35A H 0.3479 0.7954 0.6039 0.102 Uiso 1 1 calc R . .
C35B C 0.0552(11) 0.7891(9) -0.0656(5) 0.089(4) Uani 1 1 d . . .
H35B H 0.0007 0.7681 -0.0490 0.107 Uiso 1 1 calc R . .
C35C C 0.3460(12) 0.2487(12) 0.4514(5) 0.090(4) Uani 1 1 d . . .
H35C H 0.3763 0.2514 0.4820 0.108 Uiso 1 1 calc R . .
C36A C 0.2908(10) 0.9421(10) 0.6100(4) 0.079(3) Uani 1 1 d . . .
H36A H 0.3556 0.9758 0.6271 0.095 Uiso 1 1 calc R . .
C36B C 0.0538(11) 0.8889(8) -0.0781(5) 0.081(3) Uani 1 1 d . . .
H36B H -0.0041 0.9331 -0.0716 0.097 Uiso 1 1 calc R . .
C36C C 0.3983(14) 0.1916(12) 0.4169(5) 0.093(4) Uani 1 1 d . . .
H36C H 0.4624 0.1557 0.4241 0.112 Uiso 1 1 calc R . .
C37A C 0.1811(11) 0.6653(9) 0.5595(5) 0.077(3) Uani 1 1 d . . .
C37B C 0.1370(11) 0.6174(9) -0.0609(6) 0.086(4) Uani 1 1 d . . .
C37C C 0.2068(11) 0.3632(8) 0.4792(4) 0.071(3) Uani 1 1 d . . .
O38A O 0.1121(8) 0.6274(6) 0.5257(3) 0.084(2) Uani 1 1 d . . .
O38B O 0.1874(9) 0.5468(6) -0.0823(4) 0.104(3) Uani 1 1 d . . .
O38C O 0.1147(7) 0.4016(7) 0.4690(3) 0.084(2) Uani 1 1 d . . .
O39A O 0.2440(7) 0.6114(6) 0.5823(3) 0.080(2) Uani 1 1 d . . .
O39B O 0.0879(10) 0.6090(7) -0.0286(4) 0.102(3) Uani 1 1 d . . .
O39C O 0.2587(8) 0.3782(6) 0.5185(3) 0.078(2) Uani 1 1 d . . .
C41A C 0.6887(11) 1.4352(11) 0.6291(4) 0.078(3) Uani 1 1 d . . .
C41B C 0.6012(10) 1.3345(10) -0.1252(5) 0.078(3) Uani 1 1 d . . .
C41C C 0.4411(13) 0.2922(13) 0.1294(7) 0.102(5) Uani 1 1 d . . .
C42A C 0.7653(11) 1.4797(11) 0.6622(5) 0.082(3) Uani 1 1 d . . .
H42A H 0.7446 1.5071 0.6907 0.098 Uiso 1 1 calc R . .
C42B C 0.6614(11) 1.3333(11) -0.0834(5) 0.083(3) Uani 1 1 d . . .
H42B H 0.6232 1.3249 -0.0589 0.100 Uiso 1 1 calc R . .
C42C C 0.3542(19) 0.358(2) 0.1372(7) 0.141(8) Uani 1 1 d . . .
H42C H 0.3412 0.3801 0.1673 0.170 Uiso 1 1 calc R . .
C43A C 0.8788(12) 1.4872(11) 0.6560(5) 0.086(4) Uani 1 1 d . . .
H43A H 0.9328 1.5190 0.6798 0.103 Uiso 1 1 calc R . .
C43B C 0.7735(11) 1.3436(10) -0.0758(5) 0.080(3) Uani 1 1 d . . .
H43B H 0.8113 1.3411 -0.0468 0.096 Uiso 1 1 calc R . .
C43C C 0.2890(17) 0.3893(17) 0.1038(7) 0.126(6) Uani 1 1 d . . .
H43C H 0.2370 0.4398 0.1111 0.151 Uiso 1 1 calc R . .
C44A C 0.9061(11) 1.4464(11) 0.6141(5) 0.084(4) Uani 1 1 d . . .
C44B C 0.8315(11) 1.3578(12) -0.1114(6) 0.096(4) Uani 1 1 d . . .
C44C C 0.2950(11) 0.3494(10) 0.0569(6) 0.093(4) Uani 1 1 d . . .
C45A C 0.8263(11) 1.4011(10) 0.5792(4) 0.077(3) Uani 1 1 d . . .
H45A H 0.8457 1.3773 0.5501 0.092 Uiso 1 1 calc R . .
C45B C 0.7758(12) 1.3522(13) -0.1558(6) 0.101(5) Uani 1 1 d . . .
H45B H 0.8153 1.3541 -0.1805 0.121 Uiso 1 1 calc R . .
C45C C 0.3777(16) 0.2793(14) 0.0496(7) 0.126(7) Uani 1 1 d . . .
H45C H 0.3880 0.2494 0.0198 0.152 Uiso 1 1 calc R . .
C46A C 0.7186(11) 1.3906(10) 0.5867(5) 0.080(3) Uani 1 1 d . . .
H46A H 0.6654 1.3539 0.5637 0.096 Uiso 1 1 calc R . .
C46B C 0.6630(14) 1.3438(15) -0.1622(6) 0.108(5) Uani 1 1 d . . .
H46B H 0.6250 1.3442 -0.1914 0.129 Uiso 1 1 calc R . .
C46C C 0.4438(15) 0.2539(15) 0.0857(7) 0.116(6) Uani 1 1 d . . .
H46C H 0.4970 0.2041 0.0792 0.139 Uiso 1 1 calc R . .
C47A C 1.0228(10) 1.4595(9) 0.6049(5) 0.071(3) Uani 1 1 d . . .
C47B C 0.9520(11) 1.3718(10) -0.1038(6) 0.085(4) Uani 1 1 d . . .
C47C C 0.2262(11) 0.3854(9) 0.0187(6) 0.088(4) Uani 1 1 d . . .
O48A O 1.0952(8) 1.4861(8) 0.6364(3) 0.089(2) Uani 1 1 d . . .
O48B O 0.9995(8) 1.3840(6) -0.0626(4) 0.087(3) Uani 1 1 d . . .
O48C O 0.1411(8) 0.4295(7) 0.0291(4) 0.099(3) Uani 1 1 d . . .
O49A O 1.0404(6) 1.4375(6) 0.5641(3) 0.071(2) Uani 1 1 d . . .
O49B O 1.0073(8) 1.3725(9) -0.1355(4) 0.104(3) Uani 1 1 d . . .
O49C O 0.2534(9) 0.3645(7) -0.0205(4) 0.097(3) Uani 1 1 d . . .
C60 C 0.5838(18) 0.8912(16) 0.0651(7) 0.132(7) Uani 1 1 d . . .
H60A H 0.5896 0.9628 0.0821 0.198 Uiso 1 1 calc GR . .
H60B H 0.6483 0.8784 0.0497 0.198 Uiso 1 1 calc GR . .
H60C H 0.5792 0.8412 0.0859 0.198 Uiso 1 1 calc GR . .
C61 C 0.4830(18) 0.8776(13) 0.0309(8) 0.129(7) Uani 1 1 d . . .
H61A H 0.4963 0.9067 0.0038 0.155 Uiso 1 1 calc R . .
H61B H 0.4597 0.8025 0.0218 0.155 Uiso 1 1 calc R . .
O62 O 0.4041(10) 0.9329(10) 0.0528(5) 0.124(4) Uani 1 1 d . . .
C63 C 0.298(2) 0.9285(17) 0.0284(9) 0.147(8) Uani 1 1 d . . .
H63A H 0.2972 0.9749 0.0055 0.177 Uiso 1 1 calc R . .
H63B H 0.2785 0.8560 0.0127 0.177 Uiso 1 1 calc R . .
C64 C 0.224(2) 0.961(3) 0.0580(13) 0.25(2) Uani 1 1 d . . .
H64A H 0.1502 0.9327 0.0444 0.369 Uiso 1 1 calc GR . .
H64B H 0.2244 1.0373 0.0641 0.369 Uiso 1 1 calc GR . .
H64C H 0.2434 0.9343 0.0863 0.369 Uiso 1 1 calc GR . .
C65 C 0.5454(13) 0.8359(12) 0.4334(5) 0.097(4) Uani 1 1 d . . .
H65A H 0.5256 0.7701 0.4125 0.145 Uiso 1 1 calc GR . .
H65B H 0.6190 0.8326 0.4493 0.145 Uiso 1 1 calc GR . .
H65C H 0.5439 0.8943 0.4165 0.145 Uiso 1 1 calc GR . .
C66 C 0.4652(12) 0.8525(13) 0.4670(5) 0.094(4) Uani 1 1 d . . .
H66A H 0.4457 0.7851 0.4761 0.113 Uiso 1 1 calc R . .
H66B H 0.4976 0.9017 0.4942 0.113 Uiso 1 1 calc R . .
O67 O 0.3727(8) 0.8934(8) 0.4465(3) 0.097(3) Uani 1 1 d . . .
C68 C 0.2875(13) 0.9087(14) 0.4734(6) 0.109(5) Uani 1 1 d . . .
H68A H 0.3107 0.9624 0.5004 0.130 Uiso 1 1 calc R . .
H68B H 0.2677 0.8425 0.4834 0.130 Uiso 1 1 calc R . .
C69 C 0.1940(16) 0.9434(19) 0.4457(7) 0.136(7) Uani 1 1 d . . .
H69A H 0.2082 1.0162 0.4422 0.204 Uiso 1 1 calc GR . .
H69B H 0.1284 0.9384 0.4604 0.204 Uiso 1 1 calc GR . .
H69C H 0.1830 0.8986 0.4160 0.204 Uiso 1 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
N12A Mn1 C47A 81.6(3) 1_545 1_445
N12A Mn1 O48A 79.3(3) 1_545 1_445
N22A Mn1 N12A 79.3(3) 1_545 1_545
N22A Mn1 C47A 134.4(4) 1_545 1_445
N22A Mn1 O48A 107.7(3) 1_545 1_445
O39A Mn1 N12A 160.3(4) . 1_545
O39A Mn1 N22A 88.9(3) . 1_545
O39A Mn1 C47A 96.0(3) . 1_445
O39A Mn1 O48A 89.4(3) . 1_445
O39A Mn1 O49A 98.9(3) . 1_445
O39C Mn1 N12A 90.8(3) . 1_545
O39C Mn1 N22A 94.9(4) . 1_545
O39C Mn1 O39A 106.0(3) . .
O39C Mn1 C47A 126.4(4) . 1_445
O39C Mn1 O48A 153.0(4) . 1_445
O39C Mn1 O49A 98.6(4) . 1_445
O48A Mn1 C47A 27.6(3) 1_445 1_445
O49A Mn1 N12A 88.4(3) 1_445 1_545
O49A Mn1 N22A 161.8(3) 1_445 1_545
O49A Mn1 C47A 28.8(3) 1_445 1_445
O49A Mn1 O48A 56.4(3) 1_445 1_445
N21A C1A N11A 111.5(10) . .
N11B C1B N21B 110.8(11) . .
N21C C1C N11C 115.9(14) . .
O38A Mn2 O38A 180.0 . 2_566
O38A Mn2 O38C 84.3(4) 2_566 .
O38A Mn2 O38C 95.7(4) 2_566 2_566
O38A Mn2 O38C 84.3(4) . 2_566
O38A Mn2 O38C 95.7(4) . .
O38A Mn2 O49A 90.8(3) . 2_676
O38A Mn2 O49A 89.2(3) . 1_445
O38A Mn2 O49A 90.8(3) 2_566 1_445
O38A Mn2 O49A 89.2(3) 2_566 2_676
O38C Mn2 O38C 180.0 . 2_566
O38C Mn2 O49A 89.3(3) . 2_676
O38C Mn2 O49A 90.7(3) 2_566 2_676
O38C Mn2 O49A 89.3(3) 2_566 1_445
O38C Mn2 O49A 90.7(3) . 1_445
O49A Mn2 O49A 180.0(2) 2_676 1_445
N12B Mn3 O49B 78.5(4) 1_545 1_445
N22B Mn3 N12B 80.3(4) 1_545 1_545
N22B Mn3 O49B 106.1(5) 1_545 1_445
O38B Mn3 N12B 161.0(4) . 1_545
O38B Mn3 N22B 87.9(4) . 1_545
O38B Mn3 O48B 98.3(3) . 1_445
O38B Mn3 O49B 90.7(4) . 1_445
O48B Mn3 N12B 89.0(3) 1_445 1_545
O48B Mn3 N22B 162.0(5) 1_445 1_545
O48B Mn3 O49B 57.2(4) 1_445 1_445
O49C Mn3 N12B 91.4(4) . 1_545
O49C Mn3 N22B 95.4(5) . 1_545
O49C Mn3 O38B 104.6(4) . .
O49C Mn3 O48B 99.3(4) . 1_445
O49C Mn3 O49B 154.1(4) . 1_445
O39B Mn4 O39B 180.0 . 2_565
O39B Mn4 O48B 90.7(4) 2_565 1_445
O39B Mn4 O48B 90.7(4) . 2_675
O39B Mn4 O48B 89.3(4) 2_565 2_675
O39B Mn4 O48B 89.3(4) . 1_445
O39B Mn4 O48C 84.1(4) . 2_565
O39B Mn4 O48C 84.1(4) 2_565 .
O39B Mn4 O48C 95.9(4) 2_565 2_565
O39B Mn4 O48C 95.9(4) . .
O48B Mn4 O48B 180.0(6) 1_445 2_675
O48C Mn4 O48B 91.3(4) . 2_675
O48C Mn4 O48B 88.7(4) 2_565 2_675
O48C Mn4 O48B 91.3(4) 2_565 1_445
O48C Mn4 O48B 88.7(4) . 1_445
O48C Mn4 O48C 180.0 2_565 .
N12A N11A C1A 118.8(8) . .
N12A N11A C15A 111.8(9) . .
C15A N11A C1A 128.7(10) . .
N12B N11B C1B 121.4(11) . .
N12B N11B C15B 110.8(9) . .
C15B N11B C1B 127.3(11) . .
N12C N11C C1C 118.6(13) . .
C15C N11C C1C 129.8(16) . .
C15C N11C N12C 111.5(13) . .
N11A N12A Mn1 119.9(6) . 1_565
C13A N12A Mn1 132.8(7) . 1_565
C13A N12A N11A 106.4(8) . .
N11B N12B Mn3 119.3(7) . 1_565
N11B N12B C13B 107.2(9) . .
C13B N12B Mn3 132.6(9) . 1_565
N11C N12C C13C 105.4(11) . .
N12A C13A C14A 110.3(10) . .
N12A C13A C16A 119.6(9) . .
C14A C13A C16A 130.0(11) . .
N12B C13B C14B 111.1(11) . .
N12B C13B C16B 121.9(10) . .
C14B C13B C16B 127.0(10) . .
N12C C13C C14C 108.2(14) . .
N12C C13C C16C 123.1(15) . .
C14C C13C C16C 128.6(16) . .
C13A C14A C31A 128.3(12) . .
C15A C14A C13A 105.8(11) . .
C15A C14A C31A 125.3(11) . .
C13B C14B C31B 129.4(12) . .
C15B C14B C13B 104.3(11) . .
C15B C14B C31B 125.9(12) . .
C13C C14C C31C 125.3(15) . .
C15C C14C C13C 106.3(14) . .
C15C C14C C31C 128.3(14) . .
N11A C15A C14A 105.6(10) . .
N11A C15A C17A 123.5(12) . .
C14A C15A C17A 130.8(12) . .
N11B C15B C17B 124.2(12) . .
C14B C15B N11B 106.6(11) . .
C14B C15B C17B 129.2(13) . .
N11C C15C C17C 120.0(15) . .
C14C C15C N11C 108.5(16) . .
C14C C15C C17C 131.4(14) . .
N22A N21A C1A 117.7(9) . .
N22A N21A C25A 111.6(8) . .
C25A N21A C1A 130.1(10) . .
N22B N21B C1B 115.7(11) . .
N22B N21B C25B 113.0(11) . .
C25B N21B C1B 130.6(12) . .
C1C N21C N22C 113.8(16) . .
C25C N21C C1C 135.2(19) . .
C25C N21C N22C 110.7(16) . .
N21A N22A Mn1 122.9(6) . 1_565
C23A N22A Mn1 129.9(8) . 1_565
C23A N22A N21A 105.7(9) . .
N21B N22B Mn3 124.1(8) . 1_565
N21B N22B C23B 105.9(11) . .
C23B N22B Mn3 125.6(11) . 1_565
C23C N22C N21C 105.3(16) . .
N22A C23A C24A 110.4(10) . .
N22A C23A C26A 120.5(11) . .
C24A C23A C26A 129.1(11) . .
N22B C23B C24B 111.5(13) . .
N22B C23B C26B 122.8(13) . .
C24B C23B C26B 125.6(13) . .
N22C C23C C24C 107.5(19) . .
N22C C23C C26C 122(2) . .
C24C C23C C26C 130(2) . .
C23A C24A C41A 126.1(11) . .
C25A C24A C23A 107.8(11) . .
C25A C24A C41A 126.0(11) . .
C23B C24B C41B 130.4(14) . .
C25B C24B C23B 103.8(12) . .
C25B C24B C41B 125.7(12) . .
C23C C24C C41C 125.4(17) . .
C25C C24C C23C 105.0(17) . .
C25C C24C C41C 129.6(17) . .
N21A C25A C27A 122.9(11) . .
C24A C25A N21A 104.4(10) . .
C24A C25A C27A 132.7(13) . .
N21B C25B C24B 105.7(12) . .
N21B C25B C27B 123.1(13) . .
C24B C25B C27B 131.2(13) . .
N21C C25C C24C 111.5(18) . .
N21C C25C C27C 122.8(19) . .
C24C C25C C27C 125.6(18) . .
C32A C31A C14A 120.8(10) . .
C36A C31A C14A 121.8(11) . .
C36A C31A C32A 117.4(10) . .
C32B C31B C14B 122.4(11) . .
C32B C31B C36B 116.4(10) . .
C36B C31B C14B 121.1(10) . .
C32C C31C C14C 122.2(13) . .
C32C C31C C36C 117.8(13) . .
C36C C31C C14C 119.1(12) . .
C33A C32A C31A 120.8(10) . .
C33B C32B C31B 121.4(11) . .
C31C C32C C33C 121.8(17) . .
C32A C33A C34A 121.6(12) . .
C34B C33B C32B 120.2(11) . .
C34C C33C C32C 121.1(15) . .
C33A C34A C35A 118.1(11) . .
C33A C34A C37A 121.1(12) . .
C35A C34A C37A 120.7(11) . .
C33B C34B C35B 120.9(10) . .
C33B C34B C37B 119.4(11) . .
C35B C34B C37B 119.1(11) . .
C33C C34C C35C 118.8(13) . .
C33C C34C C37C 122.7(12) . .
C35C C34C C37C 118.2(12) . .
C36A C35A C34A 120.3(11) . .
C34B C35B C36B 120.4(11) . .
C34C C35C C36C 121.5(13) . .
C35A C36A C31A 121.6(12) . .
C35B C36B C31B 120.5(11) . .
C31C C36C C35C 118.9(13) . .
O38A C37A C34A 117.3(11) . .
O38A C37A O39A 124.7(11) . .
O39A C37A C34A 118.0(13) . .
O38B C37B C34B 116.8(12) . .
O39B C37B C34B 116.8(11) . .
O39B C37B O38B 126.4(11) . .
O38C C37C C34C 115.8(12) . .
O39C C37C C34C 120.5(11) . .
O39C C37C O38C 123.6(11) . .
C37A O38A Mn2 142.9(8) . .
C37B O38B Mn3 125.0(9) . .
C37C O38C Mn2 139.8(9) . .
C37A O39A Mn1 123.8(9) . .
C37B O39B Mn4 142.8(9) . .
C37C O39C Mn1 132.5(8) . .
C42A C41A C24A 123.6(12) . .
C42A C41A C46A 119.9(13) . .
C46A C41A C24A 116.5(12) . .
C24B C41B C46B 122.4(13) . .
C42B C41B C24B 121.0(12) . .
C42B C41B C46B 116.6(12) . .
C42C C41C C24C 117.3(17) . .
C46C C41C C24C 128.6(15) . .
C46C C41C C42C 113.9(17) . .
C41A C42A C43A 121.8(13) . .
C43B C42B C41B 123.2(12) . .
C43C C42C C41C 123(2) . .
C44A C43A C42A 117.6(13) . .
C42B C43B C44B 119.3(13) . .
C42C C43C C44C 122(2) . .
C43A C44A C45A 120.9(13) . .
C43A C44A C47A 119.5(13) . .
C45A C44A C47A 119.5(12) . .
C43B C44B C45B 120.4(14) . .
C43B C44B C47B 120.4(15) . .
C45B C44B C47B 119.1(14) . .
C43C C44C C47C 123.8(14) . .
C45C C44C C43C 114.4(16) . .
C45C C44C C47C 121.7(17) . .
C46A C45A C44A 120.4(12) . .
C46B C45B C44B 118.6(14) . .
C46C C45C C44C 119.6(19) . .
C45A C46A C41A 119.3(12) . .
C45B C46B C41B 121.4(15) . .
C41C C46C C45C 126.7(17) . .
C44A C47A Mn1 170.1(9) . 1_665
O48A C47A Mn1 67.2(7) . 1_665
O48A C47A C44A 119.4(12) . .
O48A C47A O49A 123.4(12) . .
O49A C47A Mn1 56.4(6) . 1_665
O49A C47A C44A 117.2(12) . .
O48B C47B C44B 117.4(13) . .
O49B C47B C44B 122.3(16) . .
O49B C47B O48B 120.3(13) . .
O48C C47C C44C 114.7(16) . .
O48C C47C O49C 126.2(15) . .
O49C C47C C44C 119.0(13) . .
C47A O48A Mn1 85.2(8) . 1_665
Mn3 O48B Mn4 107.7(4) 1_665 1_665
C47B O48B Mn3 94.5(8) . 1_665
C47B O48B Mn4 136.8(8) . 1_665
C47C O48C Mn4 141.4(11) . .
Mn1 O49A Mn2 106.7(3) 1_665 1_665
C47A O49A Mn1 94.8(8) . 1_665
C47A O49A Mn2 138.0(7) . 1_665
C47B O49B Mn3 87.8(9) . 1_665
C47C O49C Mn3 128.7(10) . .
O62 C61 C60 104.8(18) . .
C61 O62 C63 116.4(18) . .
C64 C63 O62 109(3) . .
O67 C66 C65 107.7(12) . .
C66 O67 C68 114.2(13) . .
O67 C68 C69 107.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N12A 2.327(8) 1_545
Mn1 N22A 2.234(10) 1_545
Mn1 O39A 2.095(7) .
Mn1 O39C 2.078(9) .
Mn1 C47A 2.629(13) 1_445
Mn1 O48A 2.432(10) 1_445
Mn1 O49A 2.197(8) 1_445
C1A N11A 1.457(15) .
C1A N21A 1.438(14) .
C1B N11B 1.418(15) .
C1B N21B 1.486(16) .
C1C N11C 1.42(2) .
C1C N21C 1.38(2) .
Mn2 O38A 2.104(9) 2_566
Mn2 O38A 2.104(9) .
Mn2 O38C 2.137(8) .
Mn2 O38C 2.137(8) 2_566
Mn2 O49A 2.233(8) 2_676
Mn2 O49A 2.233(8) 1_445
Mn3 N12B 2.324(9) 1_545
Mn3 N22B 2.260(12) 1_545
Mn3 O38B 2.108(8) .
Mn3 O48B 2.215(10) 1_445
Mn3 O49B 2.388(11) 1_445
Mn3 O49C 2.069(12) .
Mn4 O39B 2.119(10) 2_565
Mn4 O39B 2.119(10) .
Mn4 O48B 2.221(11) 1_445
Mn4 O48B 2.221(11) 2_675
Mn4 O48C 2.148(10) 2_565
Mn4 O48C 2.148(10) .
N11A N12A 1.362(13) .
N11A C15A 1.372(15) .
N11B N12B 1.326(14) .
N11B C15B 1.399(16) .
N11C N12C 1.353(19) .
N11C C15C 1.347(18) .
N12A Mn1 2.327(8) 1_565
N12A C13A 1.337(15) .
N12B Mn3 2.324(9) 1_565
N12B C13B 1.327(14) .
N12C C13C 1.36(2) .
C13A C14A 1.415(15) .
C13A C16A 1.478(18) .
C13B C14B 1.420(17) .
C13B C16B 1.517(19) .
C13C C14C 1.43(2) .
C13C C16C 1.49(3) .
C14A C15A 1.404(18) .
C14A C31A 1.474(17) .
C14B C15B 1.386(18) .
C14B C31B 1.442(18) .
C14C C15C 1.32(2) .
C14C C31C 1.47(2) .
C15A C17A 1.462(17) .
C15B C17B 1.50(2) .
C15C C17C 1.51(2) .
N21A N22A 1.372(13) .
N21A C25A 1.396(16) .
N21B N22B 1.321(16) .
N21B C25B 1.353(17) .
N21C N22C 1.43(2) .
N21C C25C 1.28(2) .
N22A Mn1 2.234(10) 1_565
N22A C23A 1.336(15) .
N22B Mn3 2.260(12) 1_565
N22B C23B 1.321(18) .
N22C C23C 1.36(3) .
C23A C24A 1.399(18) .
C23A C26A 1.480(18) .
C23B C24B 1.407(19) .
C23B C26B 1.54(2) .
C23C C24C 1.47(3) .
C23C C26C 1.52(3) .
C24A C25A 1.382(17) .
C24A C41A 1.514(18) .
C24B C25B 1.406(19) .
C24B C41B 1.430(18) .
C24C C25C 1.35(2) .
C24C C41C 1.47(3) .
C25A C27A 1.458(19) .
C25B C27B 1.41(2) .
C25C C27C 1.48(3) .
C31A C32A 1.432(17) .
C31A C36A 1.386(17) .
C31B C32B 1.413(17) .
C31B C36B 1.415(16) .
C31C C32C 1.37(2) .
C31C C36C 1.40(2) .
C32A C33A 1.374(16) .
C32B C33B 1.395(16) .
C32C C33C 1.40(2) .
C33A C34A 1.383(17) .
C33B C34B 1.356(18) .
C33C C34C 1.34(2) .
C34A C35A 1.42(2) .
C34A C37A 1.487(18) .
C34B C35B 1.361(17) .
C34B C37B 1.519(15) .
C34C C35C 1.377(17) .
C34C C37C 1.470(18) .
C35A C36A 1.386(19) .
C35B C36B 1.405(16) .
C35C C36C 1.418(19) .
C37A O38A 1.270(16) .
C37A O39A 1.273(15) .
C37B O38B 1.259(16) .
C37B O39B 1.234(17) .
C37C O38C 1.278(15) .
C37C O39C 1.264(15) .
C41A C42A 1.334(19) .
C41A C46A 1.421(19) .
C41B C42B 1.388(19) .
C41B C46B 1.46(2) .
C41C C42C 1.40(3) .
C41C C46C 1.34(2) .
C42A C43A 1.443(19) .
C42B C43B 1.374(19) .
C42C C43C 1.34(3) .
C43A C44A 1.382(18) .
C43B C44B 1.40(2) .
C43C C44C 1.45(3) .
C44A C45A 1.39(2) .
C44A C47A 1.516(18) .
C44B C45B 1.42(2) .
C44B C47B 1.48(2) .
C44C C45C 1.40(2) .
C44C C47C 1.49(2) .
C45A C46A 1.385(18) .
C45B C46B 1.38(2) .
C45C C46C 1.37(3) .
C47A Mn1 2.629(12) 1_665
C47A O48A 1.222(16) .
C47A O49A 1.271(14) .
C47B O48B 1.296(17) .
C47B O49B 1.250(18) .
C47C O48C 1.262(17) .
C47C O49C 1.268(19) .
O48A Mn1 2.432(10) 1_665
O48B Mn3 2.215(10) 1_665
O48B Mn4 2.221(11) 1_665
O49A Mn1 2.197(8) 1_665
O49A Mn2 2.233(8) 1_665
O49B Mn3 2.388(11) 1_665
C60 C61 1.50(3) .
C61 O62 1.40(2) .
O62 C63 1.41(2) .
C63 C64 1.40(3) .
C65 C66 1.51(2) .
C66 O67 1.391(17) .
O67 C68 1.413(17) .
C68 C69 1.47(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
Mn1 N12A C13A C14A 167.1(8) 1_565 .
Mn1 N12A C13A C16A -11.4(17) 1_565 .
Mn1 N22A C23A C24A -167.2(8) 1_565 .
Mn1 N22A C23A C26A 15.4(18) 1_565 .
Mn1 C47A O49A Mn2 -121.6(10) 1_665 1_665
C1A N11A N12A Mn1 3.4(14) . 1_565
C1A N11A N12A C13A 173.8(10) . .
C1A N11A C15A C14A -172.4(11) . .
C1A N11A C15A C17A 11(2) . .
C1A N21A N22A Mn1 -2.9(13) . 1_565
C1A N21A N22A C23A -170.3(10) . .
C1A N21A C25A C24A 169.2(11) . .
C1A N21A C25A C27A -8(2) . .
C1B N11B N12B Mn3 -2.6(15) . 1_565
C1B N11B N12B C13B -172.8(11) . .
C1B N11B C15B C14B 172.9(12) . .
C1B N11B C15B C17B -9(2) . .
C1B N21B N22B Mn3 15.2(15) . 1_565
C1B N21B N22B C23B 173.0(11) . .
C1B N21B C25B C24B -172.0(11) . .
C1B N21B C25B C27B 8(2) . .
C1C N11C N12C C13C 174.3(13) . .
C1C N11C C15C C14C -174.9(14) . .
C1C N11C C15C C17C 9(3) . .
C1C N21C N22C C23C -173.9(16) . .
C1C N21C C25C C24C 171.4(18) . .
C1C N21C C25C C27C -5(3) . .
Mn3 N12B C13B C14B -168.5(9) 1_565 .
Mn3 N12B C13B C16B 10.5(19) 1_565 .
Mn3 N22B C23B C24B 157.1(10) 1_565 .
Mn3 N22B C23B C26B -19(2) 1_565 .
N11A C1A N21A N22A 66.2(13) . .
N11A C1A N21A C25A -103.7(13) . .
N11A N12A C13A C14A -1.5(13) . .
N11A N12A C13A C16A -180.0(11) . .
N11B C1B N21B N22B -72.3(14) . .
N11B C1B N21B C25B 97.4(15) . .
N11B N12B C13B C14B -0.1(14) . .
N11B N12B C13B C16B 178.9(13) . .
N11C C1C N21C N22C 110.6(18) . .
N11C C1C N21C C25C -62(3) . .
N11C N12C C13C C14C 2.0(18) . .
N11C N12C C13C C16C 178.2(19) . .
N12A N11A C15A C14A -1.5(14) . .
N12A N11A C15A C17A -178.4(12) . .
N12A C13A C14A C15A 0.6(14) . .
N12A C13A C14A C31A -171.3(12) . .
N12B N11B C15B C14B 1.5(15) . .
N12B N11B C15B C17B 179.7(14) . .
N12B C13B C14B C15B 1.0(16) . .
N12B C13B C14B C31B 174.4(13) . .
N12C N11C C15C C14C 0.4(18) . .
N12C N11C C15C C17C -176.2(14) . .
N12C C13C C14C C15C -1.8(19) . .
N12C C13C C14C C31C 178.8(13) . .
C13A C14A C15A N11A 0.6(14) . .
C13A C14A C15A C17A 177.1(14) . .
C13A C14A C31A C32A -48.6(19) . .
C13A C14A C31A C36A 134.0(14) . .
C13B C14B C15B N11B -1.4(15) . .
C13B C14B C15B C17B -179.6(16) . .
C13B C14B C31B C32B -130.1(17) . .
C13B C14B C31B C36B 47(2) . .
C13C C14C C15C N11C 0.9(18) . .
C13C C14C C15C C17C 176.9(18) . .
C13C C14C C31C C32C -103(2) . .
C13C C14C C31C C36C 88.3(19) . .
C14A C31A C32A C33A 178.4(12) . .
C14A C31A C36A C35A -177.6(12) . .
C14B C31B C32B C33B 179.2(15) . .
C14B C31B C36B C35B -176.8(14) . .
C14C C31C C32C C33C -172(2) . .
C14C C31C C36C C35C 171.2(15) . .
C15A N11A N12A Mn1 -168.4(8) . 1_565
C15A N11A N12A C13A 1.9(13) . .
C15A C14A C31A C32A 140.9(13) . .
C15A C14A C31A C36A -36(2) . .
C15B N11B N12B Mn3 169.4(8) . 1_565
C15B N11B N12B C13B -0.9(14) . .
C15B C14B C31B C32B 42(2) . .
C15B C14B C31B C36B -140.7(15) . .
C15C N11C N12C C13C -1.5(18) . .
C15C C14C C31C C32C 78(3) . .
C15C C14C C31C C36C -91.0(19) . .
C16A C13A C14A C15A 178.8(13) . .
C16A C13A C14A C31A 7(2) . .
C16B C13B C14B C15B -178.0(14) . .
C16B C13B C14B C31B -5(2) . .
C16C C13C C14C C15C -178(2) . .
C16C C13C C14C C31C 3(3) . .
N21A C1A N11A N12A -65.8(14) . .
N21A C1A N11A C15A 104.4(14) . .
N21A N22A C23A C24A -1.1(13) . .
N21A N22A C23A C26A -178.5(12) . .
N21B C1B N11B N12B 64.9(15) . .
N21B C1B N11B C15B -105.6(15) . .
N21B N22B C23B C24B -0.3(16) . .
N21B N22B C23B C26B -176.5(19) . .
N21C C1C N11C N12C 114.4(19) . .
N21C C1C N11C C15C -71(2) . .
N21C N22C C23C C24C 0(2) . .
N21C N22C C23C C26C -179(2) . .
N22A N21A C25A C24A -1.2(13) . .
N22A N21A C25A C27A -178.5(12) . .
N22A C23A C24A C25A 0.4(15) . .
N22A C23A C24A C41A -180.0(11) . .
N22B N21B C25B C24B -2.1(14) . .
N22B N21B C25B C27B 177.7(14) . .
N22B C23B C24B C25B -0.9(17) . .
N22B C23B C24B C41B -178.2(13) . .
N22C N21C C25C C24C -1(2) . .
N22C N21C C25C C27C -178(2) . .
N22C C23C C24C C25C -1(2) . .
N22C C23C C24C C41C 179.4(17) . .
C23A C24A C25A N21A 0.5(14) . .
C23A C24A C25A C27A 177.5(15) . .
C23A C24A C41A C42A 129.7(15) . .
C23A C24A C41A C46A -48.6(18) . .
C23B C24B C25B N21B 1.8(14) . .
C23B C24B C25B C27B -178.0(16) . .
C23B C24B C41B C42B 49(2) . .
C23B C24B C41B C46B -128.5(18) . .
C23C C24C C25C N21C 2(2) . .
C23C C24C C25C C27C 178(2) . .
C23C C24C C41C C42C -80(3) . .
C23C C24C C41C C46C 106(3) . .
C24A C41A C42A C43A -176.1(12) . .
C24A C41A C46A C45A 173.4(11) . .
C24B C41B C42B C43B -175.5(13) . .
C24B C41B C46B C45B 176.8(15) . .
C24C C41C C42C C43C 177(2) . .
C24C C41C C46C C45C -180(2) . .
C25A N21A N22A Mn1 168.8(7) . 1_565
C25A N21A N22A C23A 1.4(13) . .
C25A C24A C41A C42A -51(2) . .
C25A C24A C41A C46A 131.0(14) . .
C25B N21B N22B Mn3 -156.3(8) . 1_565
C25B N21B N22B C23B 1.5(15) . .
C25B C24B C41B C42B -127.8(15) . .
C25B C24B C41B C46B 55(2) . .
C25C N21C N22C C23C 1(2) . .
C25C C24C C41C C42C 101(2) . .
C25C C24C C41C C46C -73(3) . .
C26A C23A C24A C25A 177.5(14) . .
C26A C23A C24A C41A -3(2) . .
C26B C23B C24B C25B 175(2) . .
C26B C23B C24B C41B -2(3) . .
C26C C23C C24C C25C 178(3) . .
C26C C23C C24C C41C -1(4) . .
C31A C14A C15A N11A 172.8(11) . .
C31A C14A C15A C17A -11(2) . .
C31A C32A C33A C34A 1.9(19) . .
C31B C14B C15B N11B -175.1(12) . .
C31B C14B C15B C17B 7(3) . .
C31B C32B C33B C34B -1(3) . .
C31C C14C C15C N11C -179.8(13) . .
C31C C14C C15C C17C -4(3) . .
C31C C32C C33C C34C 2(4) . .
C32A C31A C36A C35A 5.0(19) . .
C32A C33A C34A C35A -0.3(19) . .
C32A C33A C34A C37A -178.8(12) . .
C32B C31B C36B C35B 1(2) . .
C32B C33B C34B C35B -2(3) . .
C32B C33B C34B C37B -174.2(15) . .
C32C C31C C36C C35C 2(2) . .
C32C C33C C34C C35C 1(3) . .
C32C C33C C34C C37C 174.5(19) . .
C33A C34A C35A C36A 1(2) . .
C33A C34A C37A O38A 24.8(18) . .
C33A C34A C37A O39A -154.3(12) . .
C33B C34B C35B C36B 5(2) . .
C33B C34B C37B O38B -29(2) . .
C33B C34B C37B O39B 152.8(15) . .
C33C C34C C35C C36C -2(2) . .
C33C C34C C37C O38C 12(2) . .
C33C C34C C37C O39C -166.8(14) . .
C34A C35A C36A C31A -4(2) . .
C34A C37A O38A Mn2 -141.8(11) . .
C34A C37A O39A Mn1 161.8(8) . .
C34B C35B C36B C31B -4(2) . .
C34B C37B O38B Mn3 -160.6(10) . .
C34B C37B O39B Mn4 148.6(12) . .
C34C C35C C36C C31C 1(2) . .
C34C C37C O38C Mn2 -177.6(9) . .
C34C C37C O39C Mn1 -174.2(8) . .
C35A C34A C37A O38A -153.7(13) . .
C35A C34A C37A O39A 27.2(18) . .
C35B C34B C37B O38B 159.4(15) . .
C35B C34B C37B O39B -19(2) . .
C35C C34C C37C O38C -173.9(12) . .
C35C C34C C37C O39C 7.3(18) . .
C36A C31A C32A C33A -4.2(18) . .
C36B C31B C32B C33B 2(2) . .
C36C C31C C32C C33C -3(3) . .
C37A C34A C35A C36A 179.6(12) . .
C37B C34B C35B C36B 176.6(14) . .
C37C C34C C35C C36C -176.2(13) . .
O38A C37A O39A Mn1 -17.3(18) . .
O38B C37B O39B Mn4 -30(3) . .
O38C C37C O39C Mn1 7.0(17) . .
O39A C37A O38A Mn2 37(2) . .
O39B C37B O38B Mn3 18(2) . .
O39C C37C O38C Mn2 1.3(19) . .
C41A C24A C25A N21A -179.2(11) . .
C41A C24A C25A C27A -2(2) . .
C41A C42A C43A C44A 0(2) . .
C41B C24B C25B N21B 179.2(12) . .
C41B C24B C25B C27B -1(2) . .
C41B C42B C43B C44B 1(2) . .
C41C C24C C25C N21C -179.1(18) . .
C41C C24C C25C C27C -3(3) . .
C41C C42C C43C C44C 7(4) . .
C42A C41A C46A C45A -5.0(19) . .
C42A C43A C44A C45A 1(2) . .
C42A C43A C44A C47A 175.6(12) . .
C42B C41B C46B C45B -1(2) . .
C42B C43B C44B C45B -6(2) . .
C42B C43B C44B C47B 178.5(13) . .
C42C C41C C46C C45C 6(3) . .
C42C C43C C44C C45C -3(3) . .
C42C C43C C44C C47C -178.0(19) . .
C43A C44A C45A C46A -4(2) . .
C43A C44A C47A O48A 14.8(18) . .
C43A C44A C47A O49A -168.0(11) . .
C43B C44B C45B C46B 7(2) . .
C43B C44B C47B O48B -8.8(19) . .
C43B C44B C47B O49B 171.5(13) . .
C43C C44C C45C C46C 0(3) . .
C43C C44C C47C O48C -20(2) . .
C43C C44C C47C O49C 164.2(14) . .
C44A C45A C46A C41A 5.8(19) . .
C44A C47A O48A Mn1 171.8(10) . 1_665
C44A C47A O49A Mn1 -171.3(9) . 1_665
C44A C47A O49A Mn2 67.1(15) . 1_665
C44B C45B C46B C41B -4(3) . .
C44B C47B O48B Mn3 175.6(10) . 1_665
C44B C47B O48B Mn4 -62.5(14) . 1_665
C44B C47B O49B Mn3 -176.0(11) . 1_665
C44C C45C C46C C41C -2(3) . .
C44C C47C O48C Mn4 -178.6(10) . .
C44C C47C O49C Mn3 171.2(8) . .
C45A C44A C47A O48A -170.3(12) . .
C45A C44A C47A O49A 6.8(17) . .
C45B C44B C47B O48B 175.2(12) . .
C45B C44B C47B O49B -4(2) . .
C45C C44C C47C O48C 165.4(15) . .
C45C C44C C47C O49C -11(2) . .
C46A C41A C42A C43A 2(2) . .
C46B C41B C42B C43B 2(2) . .
C46C C41C C42C C43C -8(3) . .
C47A C44A C45A C46A -178.6(11) . .
C47B C44B C45B C46B -177.2(15) . .
C47C C44C C45C C46C 175.6(17) . .
O48A C47A O49A Mn1 5.7(12) . 1_665
O48A C47A O49A Mn2 -115.9(13) . 1_665
O48B C47B O49B Mn3 4.4(11) . 1_665
O48C C47C O49C Mn3 -4.2(18) . .
O49A C47A O48A Mn1 -5.2(11) . 1_665
O49B C47B O48B Mn3 -4.8(12) . 1_665
O49B C47B O48B Mn4 117.1(14) . 1_665
O49C C47C O48C Mn4 -3(2) . .
C60 C61 O62 C63 -177.1(15) . .
C61 O62 C63 C64 163(2) . .
C65 C66 O67 C68 177.2(13) . .
C66 O67 C68 C69 -175.3(15) . .
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 0.058 0.386 0.249 517 157 ' '
2 -0.058 0.220 0.751 517 159 ' '
