#------------------------------------------------------------------------------
#$Date: 2017-10-25 04:13:42 +0300 (Wed, 25 Oct 2017) $
#$Revision: 202287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120816.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_7120816
loop_
_publ_author_name
'Li, Zijian'
'Liu, Yan'
'Xia, Qingchun'
'Cui, Yong'
_publ_section_title
;
 Chiral binary metal-organic frameworks for asymmetric sequential
 reactions
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06979K
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C106 H118 Cd2 Mn2 N12 O18.71 V'
_chemical_formula_sum            'C106 H118 Cd2 Mn2 N12 O18.71 V'
_chemical_formula_weight         2245.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1p8k1k
_audit_creation_date             2016-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7570(10)
_cell_length_b                   17.7053(5)
_cell_length_c                   23.9558(6)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.32
_cell_measurement_theta_min      3.14
_cell_volume                     14742.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53769
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        47.355
_diffrn_reflns_theta_max         47.355
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       block
_exptl_crystal_F_000             4627
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 4608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.249(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     2496
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0639
_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)+(0.0811P)²+72.4940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                11741
_reflns_number_total             13279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06979k2.cif
_cod_data_source_block           MOF-1
_cod_database_code               7120816
_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.
;
_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 distances
 C102-C103 = C102-C105 = C104-C102
 1.53 with sigma of 0.02
 C92-C90 = C93-C90 = C91-C90
 1.53 with sigma of 0.02
 C102-C98
 1.51 with sigma of 0.02
 C88-C90
 1.51 with sigma of 0.02
 C52-C55 = C52-C54 = C52-C53
 1.53 with sigma of 0.02
 C71-C68 = C70-C68 = C68-C69
 1.53 with sigma of 0.02
 C52-C50
 1.51 with sigma of 0.02
 C64-C68
 1.51 with sigma of 0.02
 C16-C14 = C17-C14 = C15-C14 = C30-C32 = C33-C30 = C30-C31
 1.53 with sigma of 0.02
 C28-C30 = C12-C14
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(N7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Mn1A)=1-FVAR(1)
 Sof(O17A)=0.5*(1-FVAR(2))
 Sof(Mn1)=Sof(O17)=FVAR(1)
 Sof(Mn2A)=1-FVAR(2)
 Sof(O18A)=0.5*(1-FVAR(3))
 Sof(Mn2)=Sof(O18)=FVAR(2)
 Sof(O19A)=Sof(V2)=1-FVAR(3)
 Sof(O19)=Sof(V1)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C77(H77), C1(H1), C39(H39), C78(H78), C2(H2), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C41(H41A,H41B), C43(H43A,H43B), C6(H6A,H6B), C79(H79A,H79B),
 C44(H44A,H44B), C42(H42A,H42B), C82(H82A,H82B), C4(H4A,H4B), C3(H3A,H3B),
 C81(H81A,H81B), C80(H80A,H80B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C22(H22), C21(H21), C101(H101), C99(H99), C85(H85),
 C87(H87), C11(H11), C9(H9), C59(H59), C60(H60), C57(H57), C58(H58), C38(H38),
 C35(H35), C36(H36), C37(H37), C49(H49), C47(H47), C27(H27), C25(H25), C67(H67),
  C65(H65), C61(H61), C76(H76), C73(H73), C74(H74), C75(H75), C23(H23),
 C45(H45), C7(H7), C95(H95), C83(H83)
6.d Fitted hexagon refined as free rotating group:
 C100(C101,C96,C97,C98,C99), C85(C86,C87,C88,C89,C84), C10(C11,C12,C13,C8,C9),
 C59(C60,C56,C57,C58,N8), C38(C34,C35,C36,N4,C37), C26(C27,C28,C29,C24,C25),
 C62(C67,C66,C65,C64,C63)
6.e Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C71(H71A,H71B,
 H71C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C70(H70A,H70B,H70C), C69(H69A,
 H69B,H69C), C55(H55A,H55B,H55C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C104(H10A,H10B,
 H10C), C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C54(H54A,H54B,H54C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52771(3) 0.59288(6) 1.14075(4) 0.0347(3) Uani 1 1 d . U . . .
Cd2 Cd -0.02701(3) 0.59321(6) 1.10441(4) 0.0276(3) Uani 1 1 d . U . . .
Mn1 Mn 0.52413(10) 0.6601(2) 0.63708(12) 0.0445(10) Uani 0.763(5) 1 d . U . A 1
Mn2 Mn -0.02250(13) 0.6587(3) 0.60381(15) 0.0507(12) Uani 0.650(6) 1 d . U . B
1
O7 O 0.0369(2) 0.5391(5) 1.1025(4) 0.0296(17) Uani 1 1 d . U . . .
N3 N 0.5325(3) 0.5957(7) 1.0432(4) 0.0348(19) Uani 1 1 d . U . . .
C20 C 0.5179(6) 0.6516(10) 1.0181(6) 0.062(5) Uani 1 1 d . U . . .
H20 H 0.5050 0.6901 1.0385 0.074 Uiso 1 1 calc R . . . .
C19 C 0.5209(6) 0.6559(10) 0.9597(6) 0.061(4) Uani 1 1 d . U . . .
H19 H 0.5114 0.6994 0.9410 0.073 Uiso 1 1 calc R . . . .
C18 C 0.5368(4) 0.6013(9) 0.9302(6) 0.043(3) Uani 1 1 d . U . . .
C22 C 0.5499(5) 0.5397(10) 0.9582(6) 0.060(4) Uani 1 1 d . U . . .
H22 H 0.5594 0.4973 0.9382 0.072 Uiso 1 1 calc R . . . .
C21 C 0.5492(5) 0.5391(10) 1.0180(6) 0.057(4) Uani 1 1 d . U . . .
H21 H 0.5605 0.4989 1.0386 0.068 Uiso 1 1 calc R . . . .
O8 O 0.0309(3) 0.6633(5) 1.1000(4) 0.0330(17) Uani 1 1 d . U . . .
O9 O 0.4707(3) 0.6641(6) 1.1336(4) 0.0368(18) Uani 1 1 d . U . . .
C100 C 0.09416(16) 0.6124(5) 1.0948(4) 0.032(3) Uani 1 1 d . U . . .
C101 C 0.1167(2) 0.5478(4) 1.0989(4) 0.031(3) Uani 1 1 d G U . . .
H101 H 0.1049 0.4999 1.1036 0.037 Uiso 1 1 calc R . . . .
C96 C 0.1566(2) 0.5534(4) 1.0961(4) 0.038(3) Uani 1 1 d G U . . .
C97 C 0.17385(17) 0.6235(5) 1.0892(5) 0.047(3) Uani 1 1 d G U . . .
C98 C 0.1513(2) 0.6882(4) 1.0851(5) 0.061(3) Uani 1 1 d DG U . . .
C99 C 0.1115(2) 0.6826(4) 1.0879(4) 0.036(3) Uani 1 1 d G U . . .
H99 H 0.0961 0.7267 1.0851 0.043 Uiso 1 1 calc R . . . .
O2 O 0.5490(3) 0.5919(6) 0.5853(3) 0.0422(16) Uani 1 1 d . U . . .
C85 C 0.3837(2) 0.5498(4) 1.1295(4) 0.041(3) Uani 1 1 d . U . . .
H85 H 0.3948 0.5019 1.1371 0.050 Uiso 1 1 calc R . . . .
C86 C 0.40689(18) 0.6135(5) 1.1256(4) 0.045(3) Uani 1 1 d G U . . .
C87 C 0.3906(2) 0.6835(4) 1.1144(5) 0.047(3) Uani 1 1 d G U . . .
H87 H 0.4064 0.7271 1.1118 0.056 Uiso 1 1 calc R . . . .
C88 C 0.3510(3) 0.6898(4) 1.1070(5) 0.063(3) Uani 1 1 d DG U . . .
C89 C 0.32782(18) 0.6261(5) 1.1108(5) 0.052(3) Uani 1 1 d G U . . .
C84 C 0.3441(2) 0.5561(4) 1.1220(4) 0.044(3) Uani 1 1 d G U . . .
O3 O -0.0490(3) 0.6028(7) 0.5470(4) 0.0521(17) Uani 1 1 d . U . . .
C10 C 0.5396(3) 0.6028(6) 0.8678(2) 0.039(3) Uani 1 1 d . U . . .
C11 C 0.5709(2) 0.5680(5) 0.8423(3) 0.041(3) Uani 1 1 d G U . . .
H11 H 0.5897 0.5430 0.8644 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5747(2) 0.5699(6) 0.7846(3) 0.047(3) Uani 1 1 d DG U . . .
C13 C 0.5472(3) 0.6066(6) 0.7523(2) 0.040(3) Uani 1 1 d G U . . .
C8 C 0.5159(2) 0.6413(5) 0.7777(3) 0.038(3) Uani 1 1 d G U . . .
C9 C 0.5121(2) 0.6394(5) 0.8355(3) 0.040(3) Uani 1 1 d G U . . .
H9 H 0.4907 0.6631 0.8528 0.048 Uiso 1 1 calc R . . . .
C59 C -0.0543(3) 0.5401(5) 0.9834(3) 0.047(4) Uani 1 1 d . U . . .
H59 H -0.0681 0.5030 1.0039 0.057 Uiso 1 1 calc R . . . .
C60 C -0.0560(3) 0.5406(5) 0.9254(3) 0.048(4) Uani 1 1 d G U . . .
H60 H -0.0709 0.5039 0.9063 0.058 Uiso 1 1 calc R . . . .
C56 C -0.0358(3) 0.5949(5) 0.8954(2) 0.042(3) Uani 1 1 d G U . . .
C57 C -0.0140(3) 0.6487(5) 0.9234(3) 0.046(4) Uani 1 1 d G U . . .
H57 H -0.0002 0.6858 0.9029 0.055 Uiso 1 1 calc R . . . .
C58 C -0.0123(3) 0.6482(5) 0.9813(3) 0.046(4) Uani 1 1 d G U . . .
H58 H 0.0026 0.6849 1.0005 0.055 Uiso 1 1 calc R . . . .
N8 N -0.0325(2) 0.5939(5) 1.0113(2) 0.0337(19) Uani 1 1 d G U . . .
O4 O -0.0505(3) 0.6012(7) 0.6598(4) 0.0544(18) Uani 1 1 d . U . . .
O1 O 0.5500(3) 0.6074(6) 0.6953(4) 0.0458(17) Uani 1 1 d . U . . .
N2 N 0.4764(4) 0.6521(7) 0.5877(4) 0.0448(18) Uani 1 1 d . U . . .
N6 N 0.0243(4) 0.6513(7) 0.6580(5) 0.0516(19) Uani 1 1 d . U . . .
O14 O -0.0956(3) 0.6293(6) 1.1145(5) 0.051(2) Uani 1 1 d . U . . .
N5 N 0.0214(4) 0.6680(7) 0.5500(5) 0.0486(18) Uani 1 1 d . U . . .
C38 C 0.5535(3) 0.5292(5) 0.3192(3) 0.040(3) Uani 1 1 d . U . . .
H38 H 0.5691 0.4928 0.3377 0.048 Uiso 1 1 calc R . . . .
C34 C 0.5315(3) 0.5796(5) 0.3501(2) 0.040(3) Uani 1 1 d G U . . .
C35 C 0.5087(3) 0.6328(5) 0.3231(3) 0.042(3) Uani 1 1 d G U . . .
H35 H 0.4937 0.6672 0.3442 0.050 Uiso 1 1 calc R . . . .
C36 C 0.5080(2) 0.6355(5) 0.2651(3) 0.042(3) Uani 1 1 d G U . . .
H36 H 0.4924 0.6718 0.2466 0.050 Uiso 1 1 calc R . . . .
N4 N 0.5300(2) 0.5851(5) 0.2342(2) 0.039(2) Uani 1 1 d G U . . .
C37 C 0.5527(3) 0.5319(5) 0.2612(3) 0.043(3) Uani 1 1 d G U . . .
H37 H 0.5678 0.4974 0.2401 0.052 Uiso 1 1 calc R . . . .
C48 C -0.0388(4) 0.5996(9) 0.8313(5) 0.043(3) Uani 1 1 d . U . . .
C49 C -0.0730(4) 0.5749(8) 0.8040(6) 0.040(3) Uani 1 1 d . U . . .
H49 H -0.0931 0.5551 0.8266 0.048 Uiso 1 1 calc R . . . .
C50 C -0.0791(4) 0.5779(9) 0.7467(6) 0.049(2) Uani 1 1 d D U . . .
C51 C -0.0473(5) 0.6001(10) 0.7153(6) 0.048(3) Uani 1 1 d . U . . .
C46 C -0.0128(5) 0.6223(9) 0.7424(6) 0.050(3) Uani 1 1 d . U . . .
C47 C -0.0100(5) 0.6210(10) 0.7995(6) 0.055(4) Uani 1 1 d . U . . .
H47 H 0.0135 0.6360 0.8165 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5366(2) 0.5802(6) 0.4150(2) 0.041(3) Uani 1 1 d . U . . .
C27 C 0.5714(2) 0.5609(6) 0.4399(3) 0.039(3) Uani 1 1 d G U . . .
H27 H 0.5923 0.5444 0.4176 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5755(2) 0.5658(6) 0.4975(3) 0.041(2) Uani 1 1 d DG U . . .
C29 C 0.5448(3) 0.5899(6) 0.5302(2) 0.037(3) Uani 1 1 d G U . . .
C24 C 0.5100(2) 0.6091(6) 0.5053(3) 0.040(3) Uani 1 1 d G U . . .
C25 C 0.5059(2) 0.6043(6) 0.4477(3) 0.038(3) Uani 1 1 d G U . . .
H25 H 0.4822 0.6175 0.4307 0.046 Uiso 1 1 calc R . . . .
N1 N 0.4823(4) 0.6827(7) 0.6935(5) 0.0450(18) Uani 1 1 d . U . . .
O12 O 0.5966(3) 0.6274(7) 1.1509(5) 0.056(2) Uani 1 1 d . U . . .
C14 C 0.6114(4) 0.5365(9) 0.7570(6) 0.056(2) Uani 1 1 d D U . . .
C62 C -0.0103(2) 0.6189(6) 0.4669(3) 0.042(3) Uani 1 1 d . U . . .
C67 C -0.0053(2) 0.6109(6) 0.4096(3) 0.044(3) Uani 1 1 d G U . . .
H67 H 0.0182 0.6258 0.3927 0.053 Uiso 1 1 calc R . . . .
C66 C -0.0348(3) 0.5811(6) 0.3771(2) 0.041(3) Uani 1 1 d G U . . .
C65 C -0.0692(2) 0.5593(5) 0.4018(3) 0.039(3) Uani 1 1 d G U . . .
H65 H -0.0893 0.5390 0.3796 0.046 Uiso 1 1 calc R . . . .
C64 C -0.0742(2) 0.5673(6) 0.4591(3) 0.048(2) Uani 1 1 d DG U . . .
C63 C -0.0448(3) 0.5971(6) 0.4916(2) 0.048(3) Uani 1 1 d G U . . .
C106 C 0.0528(4) 0.6069(8) 1.0993(5) 0.026(2) Uani 1 1 d . U . . .
C5 C 0.3751(5) 0.7338(10) 0.6128(6) 0.052(3) Uani 1 1 d . U . . .
H5A H 0.3571 0.7633 0.5893 0.063 Uiso 1 1 calc R . . . .
H5B H 0.3624 0.6854 0.6224 0.063 Uiso 1 1 calc R . . . .
C61 C 0.0216(5) 0.6537(9) 0.4977(6) 0.050(3) Uani 1 1 d . U . . .
H61 H 0.0440 0.6665 0.4772 0.060 Uiso 1 1 calc R . . . .
C30 C 0.6155(4) 0.5485(8) 0.5211(6) 0.047(2) Uani 1 1 d D U . . .
C53 C -0.1467(5) 0.5336(10) 0.7667(6) 0.060(3) Uani 1 1 d D U . . .
H53A H -0.1366 0.4903 0.7876 0.089 Uiso 1 1 calc GR . . . .
H53B H -0.1710 0.5195 0.7487 0.089 Uiso 1 1 calc GR . . . .
H53C H -0.1512 0.5757 0.7925 0.089 Uiso 1 1 calc GR . . . .
C41 C 0.0911(5) 0.7118(10) 0.6659(6) 0.055(3) Uani 1 1 d . U . . .
H41A H 0.0966 0.6842 0.7010 0.066 Uiso 1 1 calc R . . . .
H41B H 0.0805 0.7618 0.6759 0.066 Uiso 1 1 calc R . . . .
C76 C -0.0541(4) 0.5321(8) 0.2842(6) 0.038(3) Uani 1 1 d . U . . .
H76 H -0.0712 0.4977 0.3019 0.045 Uiso 1 1 calc R . . . .
C72 C -0.0307(4) 0.5778(8) 0.3146(5) 0.038(3) Uani 1 1 d . U . . .
C73 C -0.0053(5) 0.6232(9) 0.2880(6) 0.042(3) Uani 1 1 d . U . . .
H73 H 0.0123 0.6530 0.3090 0.051 Uiso 1 1 calc R . . . .
C74 C -0.0048(4) 0.6263(8) 0.2310(6) 0.036(3) Uani 1 1 d . U . . .
H74 H 0.0125 0.6595 0.2125 0.043 Uiso 1 1 calc R . . . .
N7 N -0.0281(3) 0.5838(6) 0.2018(4) 0.026(2) Uani 1 1 d . U . . .
C75 C -0.0523(4) 0.5376(8) 0.2258(6) 0.039(3) Uani 1 1 d . U . . .
H75 H -0.0688 0.5075 0.2035 0.047 Uiso 1 1 calc R . . . .
O11 O 0.5562(3) 0.7181(6) 1.1595(5) 0.057(2) Uani 1 1 d . U . . .
C52 C -0.1176(4) 0.5574(9) 0.7223(6) 0.056(2) Uani 1 1 d D U . . .
O6 O 0.2902(3) 0.6334(6) 1.1055(5) 0.062(2) Uani 1 1 d . U . . .
C43 C 0.1195(5) 0.7652(9) 0.5800(6) 0.049(3) Uani 1 1 d . U . . .
H43A H 0.1437 0.7718 0.5589 0.059 Uiso 1 1 calc R . . . .
H43B H 0.1095 0.8160 0.5894 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4114(5) 0.7181(10) 0.5804(6) 0.052(3) Uani 1 1 d . U . . .
H6A H 0.4049 0.6895 0.5462 0.062 Uiso 1 1 calc R . . . .
H6B H 0.4231 0.7666 0.5688 0.062 Uiso 1 1 calc R . . . .
C17 C 0.6331(5) 0.5948(10) 0.7213(6) 0.057(3) Uani 1 1 d D U . . .
H17A H 0.6170 0.6098 0.6896 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.6571 0.5725 0.7076 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.6390 0.6393 0.7441 0.085 Uiso 1 1 calc GR . . . .
N58 N 0.2141(3) 0.4738(7) 1.0966(6) 0.057(2) Uani 1 1 d . U . . .
C23 C 0.4785(5) 0.6352(8) 0.5336(6) 0.041(3) Uani 1 1 d . U . . .
H23 H 0.4557 0.6421 0.5124 0.050 Uiso 1 1 calc R . . . .
O17 O 0.5460(4) 0.7423(8) 0.6257(5) 0.043(2) Uani 0.763(5) 1 d . U . A 1
C68 C -0.1141(4) 0.5498(9) 0.4865(6) 0.052(2) Uani 1 1 d D U . . .
C33 C 0.6456(4) 0.5279(10) 0.4773(6) 0.050(3) Uani 1 1 d D U . . .
H33A H 0.6357 0.4871 0.4537 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.6692 0.5112 0.4959 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.6511 0.5722 0.4542 0.076 Uiso 1 1 calc GR . . . .
C71 C -0.1447(5) 0.5288(10) 0.4418(6) 0.058(3) Uani 1 1 d D U . . .
H71A H -0.1452 0.5677 0.4127 0.086 Uiso 1 1 calc GR . . . .
H71B H -0.1701 0.5255 0.4595 0.086 Uiso 1 1 calc GR . . . .
H71C H -0.1382 0.4800 0.4251 0.086 Uiso 1 1 calc GR . . . .
O5 O 0.2116(3) 0.6309(6) 1.0875(5) 0.0562(19) Uani 1 1 d . U . . .
N76 N 0.2868(4) 0.4789(8) 1.1240(7) 0.059(2) Uani 1 1 d . U . . .
C94 C 0.4496(4) 0.6066(9) 1.1336(5) 0.034(2) Uani 1 1 d . U . . .
C15 C 0.6389(5) 0.5014(10) 0.8001(6) 0.063(3) Uani 1 1 d D U . . .
H15A H 0.6470 0.5402 0.8268 0.094 Uiso 1 1 calc GR . . . .
H15B H 0.6615 0.4809 0.7809 0.094 Uiso 1 1 calc GR . . . .
H15C H 0.6256 0.4607 0.8200 0.094 Uiso 1 1 calc GR . . . .
C45 C 0.0215(5) 0.6428(9) 0.7107(6) 0.054(3) Uani 1 1 d . U . . .
H45 H 0.0444 0.6506 0.7317 0.065 Uiso 1 1 calc R . . . .
C79 C 0.2912(5) 0.3347(10) 1.1299(10) 0.074(4) Uani 1 1 d . U . . .
H79A H 0.3015 0.3319 1.0914 0.088 Uiso 1 1 calc R . . . .
H79B H 0.3133 0.3381 1.1558 0.088 Uiso 1 1 calc R . . . .
C44 C 0.0902(5) 0.7242(10) 0.5431(6) 0.047(3) Uani 1 1 d . U . . .
H44A H 0.0842 0.7552 0.5099 0.056 Uiso 1 1 calc R . . . .
H44B H 0.1009 0.6754 0.5304 0.056 Uiso 1 1 calc R . . . .
C42 C 0.1278(5) 0.7222(10) 0.6338(6) 0.055(3) Uani 1 1 d . U . . .
H42A H 0.1391 0.6723 0.6249 0.066 Uiso 1 1 calc R . . . .
H42B H 0.1466 0.7507 0.6567 0.066 Uiso 1 1 calc R . . . .
C16 C 0.5992(5) 0.4699(9) 0.7204(6) 0.061(3) Uani 1 1 d D U . . .
H16A H 0.5837 0.4347 0.7425 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.6222 0.4438 0.7065 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.5841 0.4884 0.6888 0.091 Uiso 1 1 calc GR . . . .
C70 C -0.1308(5) 0.6158(9) 0.5194(6) 0.051(3) Uani 1 1 d D U . . .
H70A H -0.1145 0.6259 0.5520 0.076 Uiso 1 1 calc GR . . . .
H70B H -0.1568 0.6032 0.5319 0.076 Uiso 1 1 calc GR . . . .
H70C H -0.1316 0.6608 0.4957 0.076 Uiso 1 1 calc GR . . . .
C77 C 0.2328(4) 0.4021(10) 1.0963(9) 0.063(3) Uani 1 1 d . U . . .
H77 H 0.2434 0.3942 1.0580 0.076 Uiso 1 1 calc R . . . .
C82 C 0.2072(4) 0.3335(9) 1.1098(9) 0.068(4) Uani 1 1 d . U . . .
H82A H 0.1850 0.3318 1.0840 0.082 Uiso 1 1 calc R . . . .
H82B H 0.1974 0.3372 1.1485 0.082 Uiso 1 1 calc R . . . .
C4 C 0.3836(5) 0.7769(10) 0.6652(6) 0.052(3) Uani 1 1 d . U . . .
H4A H 0.3597 0.7810 0.6876 0.063 Uiso 1 1 calc R . . . .
H4B H 0.3918 0.8287 0.6552 0.063 Uiso 1 1 calc R . . . .
C1 C 0.4398(5) 0.6745(9) 0.6134(6) 0.046(2) Uani 1 1 d . U . . .
H1 H 0.4267 0.6274 0.6266 0.055 Uiso 1 1 calc R . . . .
O18 O -0.0425(4) 0.7417(9) 0.6051(6) 0.044(3) Uani 0.650(6) 1 d . U . B 1
C39 C 0.0545(5) 0.7109(10) 0.5760(6) 0.049(2) Uani 1 1 d . U . . .
H39 H 0.0443 0.7619 0.5861 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4157(5) 0.7388(10) 0.7018(6) 0.051(3) Uani 1 1 d . U . . .
H3A H 0.4234 0.7733 0.7324 0.061 Uiso 1 1 calc R . . . .
H3B H 0.4058 0.6916 0.7185 0.061 Uiso 1 1 calc R . . . .
C69 C -0.1102(5) 0.4796(9) 0.5232(6) 0.060(3) Uani 1 1 d D U . . .
H69A H -0.1062 0.4351 0.4996 0.090 Uiso 1 1 calc GR . . . .
H69B H -0.1337 0.4730 0.5453 0.090 Uiso 1 1 calc GR . . . .
H69C H -0.0882 0.4857 0.5484 0.090 Uiso 1 1 calc GR . . . .
O16 O -0.0545(3) 0.7195(6) 1.1267(5) 0.058(3) Uani 1 1 d . U . . .
C7 C 0.4848(5) 0.6768(9) 0.7488(6) 0.045(3) Uani 1 1 d . U . . .
H7 H 0.4645 0.6975 0.7705 0.054 Uiso 1 1 calc R . . . .
C55 C -0.1113(5) 0.4896(10) 0.6838(6) 0.065(3) Uani 1 1 d D U . . .
H55A H -0.0948 0.5046 0.6525 0.098 Uiso 1 1 calc GR . . . .
H55B H -0.1361 0.4721 0.6695 0.098 Uiso 1 1 calc GR . . . .
H55C H -0.0989 0.4488 0.7047 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.6120(5) 0.4808(9) 0.5623(6) 0.053(3) Uani 1 1 d D U . . .
H32A H 0.5923 0.4921 0.5904 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.6368 0.4726 0.5809 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.6047 0.4352 0.5417 0.080 Uiso 1 1 calc GR . . . .
C78 C 0.2662(4) 0.4048(10) 1.1358(9) 0.064(3) Uani 1 1 d . U . . .
H78 H 0.2560 0.4065 1.1748 0.077 Uiso 1 1 calc R . . . .
C2 C 0.4497(5) 0.7219(10) 0.6654(6) 0.047(2) Uani 1 1 d . U . . .
H2 H 0.4598 0.7714 0.6518 0.057 Uiso 1 1 calc R . . . .
C90 C 0.3334(4) 0.7676(9) 1.0934(8) 0.070(3) Uani 1 1 d D U . . .
C31 C 0.6318(5) 0.6180(8) 0.5535(6) 0.048(3) Uani 1 1 d D U . . .
H31A H 0.6356 0.6601 0.5275 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.6565 0.6045 0.5705 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.6136 0.6330 0.5827 0.073 Uiso 1 1 calc GR . . . .
C95 C 0.1777(4) 0.4832(9) 1.0974(7) 0.042(3) Uani 1 1 d . U . . .
H95 H 0.1626 0.4384 1.0991 0.050 Uiso 1 1 calc R . . . .
C83 C 0.3223(4) 0.4864(9) 1.1275(7) 0.051(3) Uani 1 1 d . U . . .
H83 H 0.3368 0.4418 1.1345 0.061 Uiso 1 1 calc R . . . .
O18A O 0.0000 0.5000 0.5987(15) 0.051(3) Uani 0.350(6) 2 d S TU P B 2
Mn2A Mn -0.0149(2) 0.5942(6) 0.6040(3) 0.0558(18) Uani 0.350(6) 1 d . U . B 2
N9 N 0.5895(4) 0.6954(9) 1.1642(6) 0.059(3) Uani 1 1 d . U . . .
N10 N -0.0891(4) 0.6948(9) 1.1301(7) 0.071(4) Uani 1 1 d . U . . .
C81 C 0.2326(5) 0.2591(10) 1.1029(10) 0.078(4) Uani 1 1 d . U . . .
H81A H 0.2172 0.2140 1.1130 0.094 Uiso 1 1 calc R . . . .
H81B H 0.2410 0.2537 1.0636 0.094 Uiso 1 1 calc R . . . .
O19 O 0.2367(5) 0.5693(11) 1.1900(10) 0.052(3) Uani 0.497(8) 1 d . U . C 1
C80 C 0.2688(5) 0.2650(10) 1.1422(10) 0.081(4) Uani 1 1 d . U . . .
H80A H 0.2603 0.2658 1.1816 0.097 Uiso 1 1 calc R . . . .
H80B H 0.2854 0.2202 1.1367 0.097 Uiso 1 1 calc R . . . .
C91 C 0.3108(5) 0.7664(10) 1.0387(8) 0.073(4) Uani 1 1 d D U . . .
H91A H 0.3287 0.7602 1.0074 0.109 Uiso 1 1 calc GR . . . .
H91B H 0.2967 0.8140 1.0345 0.109 Uiso 1 1 calc GR . . . .
H91C H 0.2926 0.7242 1.0392 0.109 Uiso 1 1 calc GR . . . .
C92 C 0.3639(5) 0.8305(10) 1.0894(9) 0.074(4) Uani 1 1 d D U . . .
H92A H 0.3805 0.8290 1.1225 0.111 Uiso 1 1 calc GR . . . .
H92B H 0.3511 0.8797 1.0874 0.111 Uiso 1 1 calc GR . . . .
H92C H 0.3796 0.8229 1.0559 0.111 Uiso 1 1 calc GR . . . .
O13 O 0.6163(3) 0.7363(8) 1.1839(6) 0.088(4) Uani 1 1 d . U . . .
C40 C 0.0620(5) 0.6687(10) 0.6325(6) 0.050(2) Uani 1 1 d . U . . .
H40 H 0.0740 0.6191 0.6228 0.060 Uiso 1 1 calc R . . . .
C93 C 0.3088(5) 0.7896(11) 1.1448(8) 0.075(4) Uani 1 1 d D U . . .
H93A H 0.2897 0.7501 1.1519 0.113 Uiso 1 1 calc GR . . . .
H93B H 0.2957 0.8376 1.1375 0.113 Uiso 1 1 calc GR . . . .
H93C H 0.3255 0.7949 1.1776 0.113 Uiso 1 1 calc GR . . . .
O15 O -0.1136(4) 0.7382(9) 1.1453(10) 0.149(8) Uani 1 1 d . U . . .
O17A O 0.5000 0.5000 0.655(2) 0.046(4) Uani 0.237(5) 2 d S TU P A 2
C102 C 0.1694(4) 0.7674(9) 1.0793(8) 0.074(3) Uani 1 1 d D U . . .
V1 V 0.24843(17) 0.5624(4) 1.1222(5) 0.0584(18) Uani 0.497(8) 1 d . U . C 1
O19A O 0.2620(5) 0.5421(11) 1.0179(10) 0.054(3) Uani 0.503(8) 1 d . U . C 2
V2 V 0.25269(17) 0.5601(4) 1.0796(5) 0.0579(17) Uani 0.503(8) 1 d . U . C 2
C104 C 0.1939(5) 0.7725(10) 1.0270(8) 0.079(4) Uani 1 1 d D U . . .
H10A H 0.2157 0.7377 1.0301 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.2035 0.8243 1.0227 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.1784 0.7589 0.9944 0.119 Uiso 1 1 calc GR . . . .
C103 C 0.1946(5) 0.7878(11) 1.1297(8) 0.079(4) Uani 1 1 d D U . . .
H10D H 0.1807 0.7760 1.1643 0.119 Uiso 1 1 calc GR . . . .
H10E H 0.2006 0.8419 1.1288 0.119 Uiso 1 1 calc GR . . . .
H10F H 0.2185 0.7586 1.1284 0.119 Uiso 1 1 calc GR . . . .
C105 C 0.1394(5) 0.8313(9) 1.0734(10) 0.080(4) Uani 1 1 d D U . . .
H10G H 0.1245 0.8236 1.0392 0.120 Uiso 1 1 calc GR . . . .
H10H H 0.1527 0.8801 1.0715 0.120 Uiso 1 1 calc GR . . . .
H10I H 0.1221 0.8307 1.1057 0.120 Uiso 1 1 calc GR . . . .
O10 O 0.4636(2) 0.5413(6) 1.1386(4) 0.0339(18) Uani 1 1 d . U . . .
C54 C -0.1343(5) 0.6246(9) 0.6898(6) 0.053(3) Uani 1 1 d D U . . .
H54A H -0.1381 0.6673 0.7152 0.080 Uiso 1 1 calc GR . . . .
H54B H -0.1591 0.6101 0.6734 0.080 Uiso 1 1 calc GR . . . .
H54C H -0.1165 0.6393 0.6601 0.080 Uiso 1 1 calc GR . . . .
Mn1A Mn 0.5167(3) 0.5954(8) 0.6474(4) 0.0481(19) Uani 0.237(5) 1 d . U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
N3 Cd1 O9 88.6(3) . .
N3 Cd1 O12 91.3(4) . .
N3 Cd1 O11 97.7(4) . .
N3 Cd1 C94 90.4(4) . .
N3 Cd1 O10 93.0(3) . .
N3 Cd1 O10 89.5(4) . 2_665
O9 Cd1 O12 133.3(4) . .
O9 Cd1 O11 82.5(3) . .
O9 Cd1 C94 27.3(4) . .
O9 Cd1 O10 129.4(3) . 2_665
O9 Cd1 O10 54.8(3) . .
N4 Cd1 N3 173(3) 1_556 .
N4 Cd1 O9 98(3) 1_556 .
N4 Cd1 O12 83(3) 1_556 .
N4 Cd1 O11 82(3) 1_556 .
N4 Cd1 C94 96(3) 1_556 .
N4 Cd1 O10 92(3) 1_556 .
N4 Cd1 O10 87(3) 1_556 2_665
O12 Cd1 C94 160.5(4) . .
O11 Cd1 O12 51.3(4) . .
O11 Cd1 C94 109.3(4) . .
O10 Cd1 O12 97.2(4) 2_665 .
O10 Cd1 O12 170.9(4) . .
O10 Cd1 O11 135.6(3) . .
O10 Cd1 O11 147.6(3) 2_665 .
O10 Cd1 C94 102.2(4) 2_665 .
O10 Cd1 C94 27.5(4) . .
O10 Cd1 O10 74.9(3) 2_665 .
O7 Cd2 O7 75.0(3) 2_565 .
O7 Cd2 O14 170.6(3) . .
O7 Cd2 O14 96.8(3) 2_565 .
O7 Cd2 O16 135.4(3) . .
O7 Cd2 O16 146.8(3) 2_565 .
O8 Cd2 O7 129.8(3) . 2_565
O8 Cd2 O7 55.0(3) . .
O8 Cd2 O14 133.4(3) . .
O8 Cd2 O16 82.3(3) . .
N8 Cd2 O7 88.5(3) . 2_565
N8 Cd2 O7 93.5(3) . .
N8 Cd2 O8 91.4(3) . .
N8 Cd2 O14 90.9(3) . .
N8 Cd2 N7 173.1(3) . 1_556
N8 Cd2 O16 100.2(4) . .
O14 Cd2 O16 51.6(4) . .
N7 Cd2 O7 90.3(3) 1_556 .
N7 Cd2 O7 86.9(3) 1_556 2_565
N7 Cd2 O8 95.5(3) 1_556 .
N7 Cd2 O14 84.6(4) 1_556 .
N7 Cd2 O16 81.0(4) 1_556 .
O2 Mn1 N2 87.0(5) . .
O2 Mn1 N1 150.6(5) . .
O1 Mn1 O2 87.3(4) . .
O1 Mn1 N2 140.7(5) . .
O1 Mn1 N1 87.0(5) . .
N1 Mn1 N2 79.5(5) . .
O17 Mn1 O2 103.7(5) . .
O17 Mn1 O1 109.4(6) . .
O17 Mn1 N2 109.7(6) . .
O17 Mn1 N1 105.4(6) . .
O3 Mn2 O4 88.8(5) . .
O3 Mn2 N6 141.6(5) . .
O3 Mn2 N5 87.2(5) . .
O4 Mn2 N6 85.9(5) . .
O4 Mn2 N5 150.1(6) . .
N5 Mn2 N6 79.1(5) . .
O18 Mn2 O3 105.9(6) . .
O18 Mn2 O4 104.3(6) . .
O18 Mn2 N6 112.3(7) . .
O18 Mn2 N5 105.3(7) . .
Cd2 O7 Cd2 105.0(3) 2_565 .
C106 O7 Cd2 163.5(8) . 2_565
C106 O7 Cd2 91.5(7) . .
C20 N3 Cd1 117.5(10) . .
C20 N3 C21 124.0(13) . .
C21 N3 Cd1 118.5(10) . .
N3 C20 H20 120.5 . .
N3 C20 C19 119.0(15) . .
C19 C20 H20 120.5 . .
C20 C19 H19 119.1 . .
C18 C19 C20 121.7(15) . .
C18 C19 H19 119.1 . .
C19 C18 C22 117.6(14) . .
C19 C18 C10 123.4(13) . .
C22 C18 C10 119.0(13) . .
C18 C22 H22 120.2 . .
C18 C22 C21 119.6(15) . .
C21 C22 H22 120.2 . .
N3 C21 C22 117.7(14) . .
N3 C21 H21 121.2 . .
C22 C21 H21 121.2 . .
C106 O8 Cd2 95.7(8) . .
C94 O9 Cd1 93.2(9) . .
C101 C100 C99 120.0 . .
C101 C100 C106 120.0(8) . .
C99 C100 C106 120.0(8) . .
C100 C101 H101 120.0 . .
C96 C101 C100 120.0 . .
C96 C101 H101 120.0 . .
C101 C96 C97 120.0 . .
C101 C96 C95 116.4(8) . .
C97 C96 C95 123.5(8) . .
C98 C97 C96 120.0 . .
O5 C97 C96 121.5(7) . .
O5 C97 C98 118.5(7) . .
C97 C98 C102 121.6(8) . .
C99 C98 C97 120.0 . .
C99 C98 C102 118.3(8) . .
C100 C99 H99 120.0 . .
C98 C99 C100 120.0 . .
C98 C99 H99 120.0 . .
C29 O2 Mn1 127.2(8) . .
C29 O2 Mn1A 136.8(8) . .
C86 C85 H85 120.0 . .
C86 C85 C84 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C94 119.9(9) . .
C87 C86 C85 120.0 . .
C87 C86 C94 120.1(9) . .
C86 C87 H87 120.0 . .
C86 C87 C88 120.0 . .
C88 C87 H87 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 C90 119.4(8) . .
C89 C88 C90 120.6(8) . .
C84 C89 C88 120.0 . .
O6 C89 C88 119.3(8) . .
O6 C89 C84 120.7(8) . .
C85 C84 C83 115.8(9) . .
C89 C84 C85 120.0 . .
C89 C84 C83 124.2(9) . .
C63 O3 Mn2 133.6(9) . .
C63 O3 Mn2A 132.0(9) . .
C11 C10 C18 118.8(8) . .
C11 C10 C9 120.0 . .
C9 C10 C18 121.2(8) . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C14 119.5(7) . .
C13 C12 C11 120.0 . .
C13 C12 C14 120.3(7) . .
C8 C13 C12 120.0 . .
O1 C13 C12 120.7(7) . .
O1 C13 C8 119.3(7) . .
C13 C8 C9 120.0 . .
C13 C8 C7 125.0(8) . .
C9 C8 C7 114.9(8) . .
C10 C9 H9 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C60 C59 H59 120.0 . .
C60 C59 N8 120.0 . .
N8 C59 H59 120.0 . .
C59 C60 H60 120.0 . .
C59 C60 C56 120.0 . .
C56 C60 H60 120.0 . .
C60 C56 C48 121.1(8) . .
C57 C56 C60 120.0 . .
C57 C56 C48 118.8(8) . .
C56 C57 H57 120.0 . .
C56 C57 C58 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 H58 120.0 . .
C57 C58 N8 120.0 . .
N8 C58 H58 120.0 . .
C59 N8 Cd2 121.5(4) . .
C58 N8 Cd2 118.4(4) . .
C58 N8 C59 120.0 . .
C51 O4 Mn2 130.8(11) . .
C51 O4 Mn2A 132.3(10) . .
C13 O1 Mn1 134.6(8) . .
C13 O1 Mn1A 130.1(9) . .
C23 N2 Mn1 122.4(11) . .
C23 N2 C1 121.0(13) . .
C23 N2 Mn1A 119.2(11) . .
C1 N2 Mn1 116.3(9) . .
C1 N2 Mn1A 113.3(9) . .
C45 N6 Mn2 124.4(12) . .
C45 N6 Mn2A 119.7(12) . .
C45 N6 C40 120.1(14) . .
C40 N6 Mn2 114.9(8) . .
C40 N6 Mn2A 114.4(9) . .
N10 O14 Cd2 95.5(9) . .
C61 N5 Mn2 128.1(12) . .
C61 N5 C39 120.1(14) . .
C61 N5 Mn2A 117.0(12) . .
C39 N5 Mn2 110.8(9) . .
C39 N5 Mn2A 119.0(9) . .
C34 C38 H38 120.0 . .
C34 C38 C37 120.0 . .
C37 C38 H38 120.0 . .
C38 C34 C26 118.1(6) . .
C35 C34 C38 120.0 . .
C35 C34 C26 121.5(6) . .
C34 C35 H35 120.0 . .
C34 C35 C36 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.0 . .
C35 C36 N4 120.0 . .
N4 C36 H36 120.0 . .
C36 N4 Cd1 118.2(4) . 1_554
C37 N4 Cd1 121.8(4) . 1_554
C37 N4 C36 120.0 . .
C38 C37 H37 120.0 . .
N4 C37 C38 120.0 . .
N4 C37 H37 120.0 . .
C49 C48 C56 119.9(12) . .
C47 C48 C56 122.7(13) . .
C47 C48 C49 117.3(13) . .
C48 C49 H49 117.7 . .
C50 C49 C48 124.6(14) . .
C50 C49 H49 117.7 . .
C49 C50 C51 115.1(13) . .
C49 C50 C52 120.6(14) . .
C51 C50 C52 124.3(13) . .
O4 C51 C50 118.5(14) . .
O4 C51 C46 121.4(14) . .
C50 C51 C46 120.0(13) . .
C51 C46 C45 121.4(13) . .
C47 C46 C51 120.8(15) . .
C47 C46 C45 117.6(15) . .
C48 C47 C46 121.8(16) . .
C48 C47 H47 119.1 . .
C46 C47 H47 119.1 . .
C27 C26 C34 121.6(6) . .
C27 C26 C25 120.0 . .
C25 C26 C34 118.4(6) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C30 116.5(7) . .
C29 C28 C27 120.0 . .
C29 C28 C30 123.4(7) . .
O2 C29 C28 119.0(7) . .
O2 C29 C24 121.0(7) . .
C24 C29 C28 120.0 . .
C29 C24 C25 120.0 . .
C23 C24 C29 124.5(8) . .
C23 C24 C25 115.5(8) . .
C26 C25 H25 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C7 N1 Mn1 127.0(11) . .
C7 N1 C2 122.4(12) . .
C7 N1 Mn1A 113.6(10) . .
C2 N1 Mn1 109.7(8) . .
C2 N1 Mn1A 120.3(9) . .
N9 O12 Cd1 94.1(9) . .
C17 C14 C12 112.6(12) . .
C15 C14 C12 112.2(11) . .
C15 C14 C17 109.9(13) . .
C16 C14 C12 108.1(12) . .
C16 C14 C17 109.6(12) . .
C16 C14 C15 104.1(13) . .
C67 C62 C63 120.0 . .
C67 C62 C61 116.4(8) . .
C63 C62 C61 123.6(8) . .
C62 C67 H67 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 C72 120.2(8) . .
C65 C66 C72 119.6(8) . .
C66 C65 H65 120.0 . .
C66 C65 C64 120.0 . .
C64 C65 H65 120.0 . .
C65 C64 C68 120.3(8) . .
C63 C64 C65 120.0 . .
C63 C64 C68 119.5(8) . .
O3 C63 C62 119.7(8) . .
O3 C63 C64 120.3(8) . .
C64 C63 C62 120.0 . .
O7 C106 C100 118.8(11) . .
O8 C106 O7 117.9(11) . .
O8 C106 C100 123.3(12) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.1(14) . .
N5 C61 C62 125.0(15) . .
N5 C61 H61 117.5 . .
C62 C61 H61 117.5 . .
C28 C30 C32 108.4(11) . .
C28 C30 C31 110.8(11) . .
C33 C30 C28 114.7(11) . .
C33 C30 C32 107.9(13) . .
C33 C30 C31 106.3(12) . .
C32 C30 C31 108.6(11) . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H41A C41 H41B 108.0 . .
C42 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
C40 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C40 C41 C42 111.3(13) . .
C72 C76 H76 121.2 . .
C72 C76 C75 117.7(14) . .
C75 C76 H76 121.2 . .
C76 C72 C66 119.9(12) . .
C73 C72 C66 120.4(13) . .
C73 C72 C76 119.6(13) . .
C72 C73 H73 120.0 . .
C72 C73 C74 120.0(14) . .
C74 C73 H73 120.0 . .
C73 C74 H74 119.9 . .
N7 C74 C73 120.3(13) . .
N7 C74 H74 119.9 . .
C74 N7 Cd2 118.8(9) . 1_554
C75 N7 Cd2 119.6(9) . 1_554
C75 N7 C74 121.6(12) . .
C76 C75 H75 119.6 . .
N7 C75 C76 120.8(13) . .
N7 C75 H75 119.6 . .
N9 O11 Cd1 95.8(10) . .
C50 C52 C53 112.7(12) . .
C50 C52 C55 107.2(13) . .
C50 C52 C54 110.3(13) . .
C53 C52 C55 107.4(13) . .
C53 C52 C54 108.4(13) . .
C55 C52 C54 110.9(12) . .
C89 O6 V1 130.6(9) . .
C89 O6 V2 129.0(8) . .
H43A C43 H43B 107.9 . .
C44 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
C42 C43 H43A 109.2 . .
C42 C43 H43B 109.2 . .
C42 C43 C44 112.2(14) . .
C5 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C1 C6 C5 112.2(13) . .
C1 C6 H6A 109.2 . .
C1 C6 H6B 109.2 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C77 N58 V1 114.6(9) . .
C77 N58 V2 111.2(9) . .
C95 N58 C77 124.5(14) . .
C95 N58 V1 118.0(11) . .
C95 N58 V2 123.2(12) . .
N2 C23 C24 126.9(14) . .
N2 C23 H23 116.5 . .
C24 C23 H23 116.5 . .
C71 C68 C64 111.4(11) . .
C70 C68 C64 113.7(12) . .
C70 C68 C71 106.3(13) . .
C70 C68 C69 111.0(12) . .
C69 C68 C64 108.9(12) . .
C69 C68 C71 105.3(13) . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C97 O5 V1 125.3(9) . .
C97 O5 V2 133.0(8) . .
C78 N76 V1 109.2(9) . .
C78 N76 V2 114.2(9) . .
C83 N76 C78 123.2(14) . .
C83 N76 V1 125.9(12) . .
C83 N76 V2 120.6(13) . .
O9 C94 Cd1 59.5(7) . .
O9 C94 C86 120.7(13) . .
O9 C94 O10 121.3(13) . .
C86 C94 Cd1 176.2(9) . .
O10 C94 Cd1 61.9(7) . .
O10 C94 C86 118.0(12) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N6 C45 C46 127.3(16) . .
N6 C45 H45 116.3 . .
C46 C45 H45 116.3 . .
H79A C79 H79B 108.0 . .
C78 C79 H79A 109.4 . .
C78 C79 H79B 109.4 . .
C80 C79 H79A 109.4 . .
C80 C79 H79B 109.4 . .
C80 C79 C78 111.0(14) . .
C43 C44 H44A 109.9 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C39 C44 C43 108.9(12) . .
C39 C44 H44A 109.9 . .
C39 C44 H44B 109.9 . .
C41 C42 C43 109.5(14) . .
C41 C42 H42A 109.8 . .
C41 C42 H42B 109.8 . .
C43 C42 H42A 109.8 . .
C43 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N58 C77 H77 107.3 . .
N58 C77 C82 116.1(12) . .
N58 C77 C78 108.7(15) . .
C82 C77 H77 107.3 . .
C78 C77 H77 107.3 . .
C78 C77 C82 109.9(17) . .
C77 C82 H82A 110.1 . .
C77 C82 H82B 110.1 . .
C77 C82 C81 108.1(13) . .
H82A C82 H82B 108.4 . .
C81 C82 H82A 110.1 . .
C81 C82 H82B 110.1 . .
C5 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C5 C4 C3 112.9(14) . .
H4A C4 H4B 107.8 . .
C3 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
N2 C1 C6 119.6(12) . .
N2 C1 H1 107.5 . .
N2 C1 C2 107.0(12) . .
C6 C1 H1 107.5 . .
C6 C1 C2 107.3(13) . .
C2 C1 H1 107.5 . .
N5 C39 H39 106.3 . .
N5 C39 C40 104.0(12) . .
C44 C39 N5 119.6(12) . .
C44 C39 H39 106.3 . .
C44 C39 C40 113.3(13) . .
C40 C39 H39 106.3 . .
C4 C3 H3A 109.9 . .
C4 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C2 C3 C4 108.9(13) . .
C2 C3 H3A 109.9 . .
C2 C3 H3B 109.9 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N10 O16 Cd2 93.8(9) . .
C8 C7 H7 117.8 . .
N1 C7 C8 124.4(13) . .
N1 C7 H7 117.8 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N76 C78 C79 114.6(13) . .
N76 C78 H78 108.4 . .
C79 C78 H78 108.4 . .
C77 C78 N76 106.0(16) . .
C77 C78 C79 110.9(16) . .
C77 C78 H78 108.4 . .
N1 C2 C1 106.4(12) . .
N1 C2 C3 115.5(12) . .
N1 C2 H2 106.9 . .
C1 C2 H2 106.9 . .
C3 C2 C1 113.7(13) . .
C3 C2 H2 106.9 . .
C88 C90 C93 106.0(13) . .
C91 C90 C88 111.8(13) . .
C91 C90 C92 108.1(15) . .
C91 C90 C93 113.6(14) . .
C92 C90 C88 112.8(12) . .
C92 C90 C93 104.3(14) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C96 C95 H95 116.0 . .
N58 C95 C96 128.0(14) . .
N58 C95 H95 116.0 . .
C84 C83 H83 116.5 . .
N76 C83 C84 127.1(15) . .
N76 C83 H83 116.5 . .
Mn2A O18A Mn2A 172(2) . 2_565
O3 Mn2A O4 96.0(6) . .
O3 Mn2A N6 146.5(8) . .
O3 Mn2A N5 83.4(6) . .
O4 Mn2A N6 87.5(6) . .
O4 Mn2A N5 140.2(7) . .
N6 Mn2A N5 73.3(5) . .
O18A Mn2A O3 102.6(11) . .
O18A Mn2A O4 108.5(11) . .
O18A Mn2A N6 107.8(9) . .
O18A Mn2A N5 110.4(9) . .
O12 N9 O13 119.4(14) . .
O11 N9 O12 118.0(14) . .
O11 N9 O13 122.5(16) . .
O14 N10 O16 118.1(14) . .
O15 N10 O14 124.1(16) . .
O15 N10 O16 117.7(16) . .
C82 C81 H81A 109.9 . .
C82 C81 H81B 109.9 . .
H81A C81 H81B 108.3 . .
C80 C81 C82 109.0(16) . .
C80 C81 H81A 109.9 . .
C80 C81 H81B 109.9 . .
C79 C80 C81 110.8(18) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 108.1 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N6 C40 C41 119.0(13) . .
N6 C40 C39 108.1(12) . .
N6 C40 H40 106.6 . .
C41 C40 C39 109.2(14) . .
C41 C40 H40 106.6 . .
C39 C40 H40 106.6 . .
C90 C93 H93A 109.5 . .
C90 C93 H93B 109.5 . .
C90 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
Mn1A O17A Mn1A 169(3) . 2_665
C104 C102 C98 110.9(13) . .
C104 C102 C103 108.4(14) . .
C104 C102 C105 105.0(15) . .
C103 C102 C98 112.1(14) . .
C103 C102 C105 106.6(15) . .
C105 C102 C98 113.5(12) . .
O6 V1 N58 148.6(8) . .
O6 V1 N76 89.1(5) . .
O5 V1 O6 90.0(5) . .
O5 V1 N58 88.1(5) . .
O5 V1 N76 155.5(9) . .
N76 V1 N58 80.1(5) . .
O19 V1 O6 109.4(9) . .
O19 V1 N58 101.6(9) . .
O19 V1 O5 102.0(8) . .
O19 V1 N76 101.4(9) . .
O6 V2 N58 149.7(9) . .
O6 V2 N76 85.3(6) . .
N58 V2 N76 76.4(5) . .
O5 V2 O6 91.8(5) . .
O5 V2 N58 88.9(5) . .
O5 V2 N76 143.5(8) . .
O19A V2 O6 107.7(9) . .
O19A V2 N58 99.9(9) . .
O19A V2 O5 112.8(10) . .
O19A V2 N76 102.7(9) . .
C102 C104 H10A 109.5 . .
C102 C104 H10B 109.5 . .
C102 C104 H10C 109.5 . .
H10A C104 H10B 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10E 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C102 C105 H10G 109.5 . .
C102 C105 H10H 109.5 . .
C102 C105 H10I 109.5 . .
H10G C105 H10H 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
Cd1 O10 Cd1 105.0(3) 2_665 .
C94 O10 Cd1 90.7(8) . .
C94 O10 Cd1 163.8(9) . 2_665
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O2 Mn1A N2 83.1(6) . .
O2 Mn1A N1 137.4(8) . .
O1 Mn1A O2 98.0(7) . .
O1 Mn1A N2 146.0(9) . .
O1 Mn1A N1 86.8(7) . .
O1 Mn1A O17A 106.2(15) . .
N2 Mn1A N1 70.8(6) . .
O17A Mn1A O2 104.1(15) . .
O17A Mn1A N2 106.4(12) . .
O17A Mn1A N1 115.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.343(10) .
Cd1 O9 2.355(10) .
Cd1 N4 2.244(9) 1_556
Cd1 O12 2.482(10) .
Cd1 O11 2.469(11) .
Cd1 C94 2.730(14) .
Cd1 O10 2.396(10) 2_665
Cd1 O10 2.408(9) .
Cd2 O7 2.419(8) .
Cd2 O7 2.369(9) 2_565
Cd2 O8 2.367(9) .
Cd2 N8 2.238(5) .
Cd2 O14 2.479(10) .
Cd2 N7 2.340(10) 1_556
Cd2 O16 2.490(11) .
Mn1 O2 1.935(10) .
Mn1 O1 1.905(10) .
Mn1 N2 2.041(13) .
Mn1 N1 2.026(12) .
Mn1 O17 1.665(14) .
Mn2 O3 1.919(11) .
Mn2 O4 1.945(11) .
Mn2 N6 2.086(13) .
Mn2 N5 2.006(13) .
Mn2 O18 1.625(16) .
O7 Cd2 2.369(9) 2_565
O7 C106 1.323(16) .
N3 C20 1.265(18) .
N3 C21 1.306(19) .
C20 H20 0.9500 .
C20 C19 1.41(2) .
C19 H19 0.9500 .
C19 C18 1.32(2) .
C18 C22 1.36(2) .
C18 C10 1.498(15) .
C22 H22 0.9500 .
C22 C21 1.43(2) .
C21 H21 0.9500 .
O8 C106 1.255(15) .
O9 C94 1.255(17) .
C100 C101 1.3900 .
C100 C99 1.3900 .
C100 C106 1.446(14) .
C101 H101 0.9500 .
C101 C96 1.3900 .
C96 C97 1.3900 .
C96 C95 1.444(16) .
C97 C98 1.3900 .
C97 O5 1.319(11) .
C98 C99 1.3900 .
C98 C102 1.544(16) .
C99 H99 0.9500 .
O2 C29 1.327(10) .
O2 Mn1A 1.864(14) .
C85 H85 0.9500 .
C85 C86 1.3900 .
C85 C84 1.3900 .
C86 C87 1.3900 .
C86 C94 1.503(15) .
C87 H87 0.9500 .
C87 C88 1.3900 .
C88 C89 1.3900 .
C88 C90 1.541(16) .
C89 C84 1.3900 .
C89 O6 1.321(11) .
C84 C83 1.453(18) .
O3 C63 1.338(10) .
O3 Mn2A 1.813(12) .
C10 C11 1.3900 .
C10 C9 1.3900 .
C11 H11 0.9500 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 C14 1.554(15) .
C13 C8 1.3900 .
C13 O1 1.368(10) .
C8 C9 1.3900 .
C8 C7 1.431(16) .
C9 H9 0.9500 .
C59 H59 0.9500 .
C59 C60 1.3900 .
C59 N8 1.3900 .
C60 H60 0.9500 .
C60 C56 1.3900 .
C56 C57 1.3900 .
C56 C48 1.542(14) .
C57 H57 0.9500 .
C57 C58 1.3900 .
C58 H58 0.9500 .
C58 N8 1.3900 .
O4 C51 1.335(16) .
O4 Mn2A 1.825(13) .
O1 Mn1A 1.643(14) .
N2 C23 1.333(17) .
N2 C1 1.469(19) .
N2 Mn1A 2.239(16) .
N6 C45 1.275(17) .
N6 Mn2A 2.136(15) .
N6 C40 1.48(2) .
O14 N10 1.240(17) .
N5 C61 1.278(18) .
N5 C39 1.51(2) .
N5 Mn2A 2.231(15) .
C38 H38 0.9500 .
C38 C34 1.3900 .
C38 C37 1.3900 .
C34 C35 1.3900 .
C34 C26 1.564(8) .
C35 H35 0.9500 .
C35 C36 1.3900 .
C36 H36 0.9500 .
C36 N4 1.3900 .
N4 Cd1 2.244(6) 1_554
N4 C37 1.3900 .
C37 H37 0.9500 .
C48 C49 1.42(2) .
C48 C47 1.32(2) .
C49 H49 0.9500 .
C49 C50 1.389(19) .
C50 C51 1.39(2) .
C50 C52 1.506(18) .
C51 C46 1.42(2) .
C46 C47 1.37(2) .
C46 C45 1.46(2) .
C47 H47 0.9500 .
C26 C27 1.3900 .
C26 C25 1.3900 .
C27 H27 0.9500 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 C30 1.532(14) .
C29 C24 1.3900 .
C24 C25 1.3900 .
C24 C23 1.368(16) .
C25 H25 0.9500 .
N1 C7 1.330(17) .
N1 C2 1.488(19) .
N1 Mn1A 2.246(17) .
O12 N9 1.269(17) .
C14 C17 1.538(18) .
C14 C15 1.537(18) .
C14 C16 1.530(18) .
C62 C67 1.3900 .
C62 C63 1.3900 .
C62 C61 1.468(18) .
C67 H67 0.9500 .
C67 C66 1.3900 .
C66 C65 1.3900 .
C66 C72 1.505(14) .
C65 H65 0.9500 .
C65 C64 1.3900 .
C64 C63 1.3900 .
C64 C68 1.565(15) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.51(2) .
C5 C4 1.50(2) .
C61 H61 0.9500 .
C30 C33 1.524(17) .
C30 C32 1.557(18) .
C30 C31 1.563(17) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 C52 1.528(18) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.50(2) .
C41 C40 1.50(2) .
C76 H76 0.9500 .
C76 C72 1.358(19) .
C76 C75 1.404(19) .
C72 C73 1.354(19) .
C73 H73 0.9500 .
C73 C74 1.368(19) .
C74 H74 0.9500 .
C74 N7 1.307(16) .
N7 Cd2 2.340(10) 1_554
N7 C75 1.306(16) .
C75 H75 0.9500 .
O11 N9 1.229(16) .
C52 C55 1.529(18) .
C52 C54 1.537(18) .
O6 V1 1.961(12) .
O6 V2 1.941(12) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.53(2) .
C43 C42 1.53(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C1 1.48(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
N58 C77 1.43(2) .
N58 C95 1.278(17) .
N58 V1 2.064(14) .
N58 V2 2.074(15) .
C23 H23 0.9500 .
C68 C71 1.555(18) .
C68 C70 1.524(18) .
C68 C69 1.529(18) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
O5 V1 1.950(12) .
O5 V2 1.910(11) .
N76 C78 1.52(2) .
N76 C83 1.244(18) .
N76 V1 1.993(14) .
N76 V2 2.147(16) .
C94 O10 1.259(17) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C45 H45 0.9500 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C79 C78 1.52(2) .
C79 C80 1.49(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C39 1.49(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C77 H77 1.0000 .
C77 C82 1.54(2) .
C77 C78 1.50(2) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 C81 1.59(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C3 1.57(2) .
C1 H1 1.0000 .
C1 C2 1.54(2) .
C39 H39 1.0000 .
C39 C40 1.57(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C2 1.50(2) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
O16 N10 1.283(17) .
C7 H7 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C78 H78 1.0000 .
C2 H2 1.0000 .
C90 C91 1.528(19) .
C90 C92 1.540(19) .
C90 C93 1.55(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C95 H95 0.9500 .
C83 H83 0.9500 .
O18A Mn2A 1.751(11) .
O18A Mn2A 1.751(11) 2_565
N9 O13 1.271(17) .
N10 O15 1.202(18) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 C80 1.57(3) .
O19 V1 1.68(3) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C40 H40 1.0000 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
O17A Mn1A 1.796(15) .
O17A Mn1A 1.796(15) 2_665
C102 C104 1.52(2) .
C102 C103 1.53(2) .
C102 C105 1.544(19) .
O19A V2 1.55(3) .
C104 H10A 0.9800 .
C104 H10B 0.9800 .
C104 H10C 0.9800 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C105 H10G 0.9800 .
C105 H10H 0.9800 .
C105 H10I 0.9800 .
O10 Cd1 2.396(10) 2_665
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
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
Cd1 N3 C20 C19 178.7(13) . .
Cd1 N3 C21 C22 176.4(13) . .
Cd1 O9 C94 C86 -175.6(10) . .
Cd1 O9 C94 O10 2.1(13) . .
Cd1 N4 C37 C38 179.6(6) 1_554 .
Cd1 O12 N9 O11 -9.3(15) . .
Cd1 O12 N9 O13 167.6(13) . .
Cd1 O11 N9 O12 9.4(15) . .
Cd1 O11 N9 O13 -167.4(14) . .
Cd1 C94 O10 Cd1 -167(3) . 2_665
Cd2 O7 C106 O8 1.6(11) . .
Cd2 O7 C106 O8 175(2) 2_565 .
Cd2 O7 C106 C100 -177.9(9) . .
Cd2 O7 C106 C100 -4(3) 2_565 .
Cd2 O8 C106 O7 -1.6(11) . .
Cd2 O8 C106 C100 177.8(10) . .
Cd2 O14 N10 O16 10.0(16) . .
Cd2 O14 N10 O15 -174(2) . .
Cd2 N7 C75 C76 -178.5(11) 1_554 .
Cd2 O16 N10 O14 -10.0(16) . .
Cd2 O16 N10 O15 174.2(18) . .
Mn1 O2 C29 C28 149.8(7) . .
Mn1 O2 C29 C24 -32.2(13) . .
Mn1 N2 C23 C24 12(2) . .
Mn1 N2 C1 C6 139.8(12) . .
Mn1 N2 C1 C2 17.7(15) . .
Mn1 N1 C7 C8 -11(2) . .
Mn1 N1 C2 C1 49.9(14) . .
Mn1 N1 C2 C3 177.2(11) . .
Mn2 O3 C63 C62 18.7(15) . .
Mn2 O3 C63 C64 -163.3(8) . .
Mn2 O4 C51 C50 155.4(12) . .
Mn2 O4 C51 C46 -23(2) . .
Mn2 N6 C45 C46 13(2) . .
Mn2 N6 C40 C41 141.8(12) . .
Mn2 N6 C40 C39 16.5(16) . .
Mn2 N5 C61 C62 -7(2) . .
Mn2 N5 C39 C44 180.0(11) . .
Mn2 N5 C39 C40 52.3(13) . .
N3 C20 C19 C18 4(3) . .
C20 N3 C21 C22 -2(3) . .
C20 C19 C18 C22 1(3) . .
C20 C19 C18 C10 178.3(16) . .
C19 C18 C22 C21 -5(3) . .
C19 C18 C10 C11 148.1(15) . .
C19 C18 C10 C9 -30(2) . .
C18 C22 C21 N3 6(3) . .
C18 C10 C11 C12 -178.6(11) . .
C18 C10 C9 C8 178.6(11) . .
C22 C18 C10 C11 -34.3(18) . .
C22 C18 C10 C9 147.1(13) . .
C21 N3 C20 C19 -3(3) . .
O9 C94 O10 Cd1 -2.0(13) . .
O9 C94 O10 Cd1 -169(2) . 2_665
C100 C101 C96 C97 0.0 . .
C100 C101 C96 C95 -176.5(11) . .
C101 C100 C99 C98 0.0 . .
C101 C100 C106 O7 -5.8(14) . .
C101 C100 C106 O8 174.7(9) . .
C101 C96 C97 C98 0.0 . .
C101 C96 C97 O5 178.6(11) . .
C101 C96 C95 N58 -178.4(14) . .
C96 C97 C98 C99 0.0 . .
C96 C97 C98 C102 178.0(12) . .
C96 C97 O5 V1 -26.1(14) . .
C96 C97 O5 V2 13.1(17) . .
C97 C96 C95 N58 5(2) . .
C97 C98 C99 C100 0.0 . .
C97 C98 C102 C104 60.2(16) . .
C97 C98 C102 C103 -61.1(16) . .
C97 C98 C102 C105 178.1(12) . .
C98 C97 O5 V1 152.5(8) . .
C98 C97 O5 V2 -168.2(9) . .
C99 C100 C101 C96 0.0 . .
C99 C100 C106 O7 176.0(9) . .
C99 C100 C106 O8 -3.4(15) . .
C99 C98 C102 C104 -121.8(12) . .
C99 C98 C102 C103 116.9(12) . .
C99 C98 C102 C105 -3.9(19) . .
O2 C29 C24 C25 -177.9(10) . .
O2 C29 C24 C23 3.8(13) . .
C85 C86 C87 C88 0.0 . .
C85 C86 C94 O9 -175.8(9) . .
C85 C86 C94 O10 6.4(15) . .
C85 C84 C83 N76 178.1(15) . .
C86 C85 C84 C89 0.0 . .
C86 C85 C84 C83 -179.3(11) . .
C86 C87 C88 C89 0.0 . .
C86 C87 C88 C90 -178.8(12) . .
C86 C94 O10 Cd1 9(4) . 2_665
C86 C94 O10 Cd1 175.7(10) . .
C87 C86 C94 O9 4.2(15) . .
C87 C86 C94 O10 -173.6(9) . .
C87 C88 C89 C84 0.0 . .
C87 C88 C89 O6 177.7(12) . .
C87 C88 C90 C91 122.5(12) . .
C87 C88 C90 C92 0.4(18) . .
C87 C88 C90 C93 -113.1(11) . .
C88 C89 C84 C85 0.0 . .
C88 C89 C84 C83 179.2(12) . .
C88 C89 O6 V1 -166.8(9) . .
C88 C89 O6 V2 152.9(9) . .
C89 C88 C90 C91 -56.3(16) . .
C89 C88 C90 C92 -178.4(11) . .
C89 C88 C90 C93 68.0(14) . .
C89 C84 C83 N76 -1(2) . .
C84 C85 C86 C87 0.0 . .
C84 C85 C86 C94 -180.0(10) . .
C84 C89 O6 V1 10.9(17) . .
C84 C89 O6 V2 -29.4(17) . .
C10 C18 C22 C21 176.7(15) . .
C10 C11 C12 C13 0.0 . .
C10 C11 C12 C14 175.1(11) . .
C11 C10 C9 C8 0.0 . .
C11 C12 C13 C8 0.0 . .
C11 C12 C13 O1 -178.4(11) . .
C11 C12 C14 C17 -122.1(11) . .
C11 C12 C14 C15 2.5(16) . .
C11 C12 C14 C16 116.7(11) . .
C12 C13 C8 C9 0.0 . .
C12 C13 C8 C7 -176.2(12) . .
C12 C13 O1 Mn1 -169.8(7) . .
C12 C13 O1 Mn1A 137.3(10) . .
C13 C12 C14 C17 53.0(14) . .
C13 C12 C14 C15 177.6(10) . .
C13 C12 C14 C16 -68.1(13) . .
C13 C8 C9 C10 0.0 . .
C13 C8 C7 N1 -2(2) . .
C13 O1 Mn1A O2 -172.0(11) . .
C13 O1 Mn1A N2 98.4(17) . .
C13 O1 Mn1A N1 50.5(13) . .
C13 O1 Mn1A O17A -64.8(17) . .
C8 C13 O1 Mn1 11.8(15) . .
C8 C13 O1 Mn1A -41.1(15) . .
C9 C10 C11 C12 0.0 . .
C9 C8 C7 N1 -178.2(12) . .
C59 C60 C56 C57 0.0 . .
C59 C60 C56 C48 -176.7(10) . .
C60 C59 N8 Cd2 -177.8(6) . .
C60 C59 N8 C58 0.0 . .
C60 C56 C57 C58 0.0 . .
C60 C56 C48 C49 28.4(17) . .
C60 C56 C48 C47 -147.0(14) . .
C56 C57 C58 N8 0.0 . .
C56 C48 C49 C50 178.7(13) . .
C56 C48 C47 C46 177.8(14) . .
C57 C56 C48 C49 -148.3(11) . .
C57 C56 C48 C47 36.2(18) . .
C57 C58 N8 Cd2 177.9(6) . .
C57 C58 N8 C59 0.0 . .
N8 C59 C60 C56 0.0 . .
O4 C51 C46 C47 179.9(16) . .
O4 C51 C46 C45 -4(3) . .
O1 C13 C8 C9 178.4(10) . .
O1 C13 C8 C7 2.3(13) . .
N2 C1 C2 N1 -42.4(16) . .
N2 C1 C2 C3 -170.7(13) . .
N5 C39 C40 N6 -42.2(16) . .
N5 C39 C40 C41 -173.1(13) . .
C38 C34 C35 C36 0.0 . .
C38 C34 C26 C27 29.5(10) . .
C38 C34 C26 C25 -153.7(6) . .
C34 C38 C37 N4 0.0 . .
C34 C35 C36 N4 0.0 . .
C34 C26 C27 C28 176.8(9) . .
C34 C26 C25 C24 -176.9(9) . .
C35 C34 C26 C27 -144.0(6) . .
C35 C34 C26 C25 32.8(9) . .
C35 C36 N4 Cd1 -179.7(6) . 1_554
C35 C36 N4 C37 0.0 . .
C36 N4 C37 C38 0.0 . .
C37 C38 C34 C35 0.0 . .
C37 C38 C34 C26 -173.6(8) . .
C48 C56 C57 C58 176.8(10) . .
C48 C49 C50 C51 6(2) . .
C48 C49 C50 C52 -174.2(14) . .
C49 C48 C47 C46 2(3) . .
C49 C50 C51 O4 177.2(14) . .
C49 C50 C51 C46 -4(2) . .
C49 C50 C52 C53 -1(2) . .
C49 C50 C52 C55 -118.6(16) . .
C49 C50 C52 C54 120.6(16) . .
C50 C51 C46 C47 1(3) . .
C50 C51 C46 C45 177.3(15) . .
C51 O4 Mn2A O3 -179.5(15) . .
C51 O4 Mn2A N6 -32.9(16) . .
C51 O4 Mn2A N5 -92.7(17) . .
C51 O4 Mn2A O18A 75.1(18) . .
C51 C50 C52 C53 178.7(16) . .
C51 C50 C52 C55 61(2) . .
C51 C50 C52 C54 -60(2) . .
C51 C46 C47 C48 0(3) . .
C51 C46 C45 N6 8(3) . .
C47 C48 C49 C50 -6(2) . .
C47 C46 C45 N6 -175.8(17) . .
C26 C34 C35 C36 173.3(9) . .
C26 C27 C28 C29 0.0 . .
C26 C27 C28 C30 -176.1(10) . .
C27 C26 C25 C24 0.0 . .
C27 C28 C29 O2 178.0(10) . .
C27 C28 C29 C24 0.0 . .
C27 C28 C30 C33 -0.1(15) . .
C27 C28 C30 C32 -120.7(10) . .
C27 C28 C30 C31 120.2(10) . .
C28 C29 C24 C25 0.0 . .
C28 C29 C24 C23 -178.3(12) . .
C29 O2 Mn1A O1 -173.0(13) . .
C29 O2 Mn1A N2 -27.3(14) . .
C29 O2 Mn1A N1 -79.0(17) . .
C29 O2 Mn1A O17A 78.0(17) . .
C29 C28 C30 C33 -176.1(10) . .
C29 C28 C30 C32 63.3(13) . .
C29 C28 C30 C31 -55.8(14) . .
C29 C24 C25 C26 0.0 . .
C29 C24 C23 N2 6(2) . .
C25 C26 C27 C28 0.0 . .
C25 C24 C23 N2 -172.7(12) . .
C14 C12 C13 C8 -175.1(11) . .
C14 C12 C13 O1 6.5(12) . .
C62 C67 C66 C65 0.0 . .
C62 C67 C66 C72 175.4(10) . .
C67 C62 C63 O3 178.0(11) . .
C67 C62 C63 C64 0.0 . .
C67 C62 C61 N5 177.3(13) . .
C67 C66 C65 C64 0.0 . .
C67 C66 C72 C76 163.0(11) . .
C67 C66 C72 C73 -20.8(17) . .
C66 C65 C64 C63 0.0 . .
C66 C65 C64 C68 174.5(11) . .
C66 C72 C73 C74 -172.4(13) . .
C65 C66 C72 C76 -21.6(16) . .
C65 C66 C72 C73 154.6(12) . .
C65 C64 C63 O3 -178.0(11) . .
C65 C64 C63 C62 0.0 . .
C65 C64 C68 C71 -3.2(15) . .
C65 C64 C68 C70 -123.3(11) . .
C65 C64 C68 C69 112.4(11) . .
C63 O3 Mn2A O4 -174.2(12) . .
C63 O3 Mn2A N6 91.3(17) . .
C63 O3 Mn2A N5 45.8(13) . .
C63 O3 Mn2A O18A -63.6(15) . .
C63 C62 C67 C66 0.0 . .
C63 C62 C61 N5 0(2) . .
C63 C64 C68 C71 171.2(10) . .
C63 C64 C68 C70 51.2(13) . .
C63 C64 C68 C69 -73.1(13) . .
C106 C100 C101 C96 -178.2(9) . .
C106 C100 C99 C98 178.2(9) . .
C5 C6 C1 N2 178.1(14) . .
C5 C6 C1 C2 -60.0(18) . .
C5 C4 C3 C2 50.1(19) . .
C61 N5 C39 C44 -11(2) . .
C61 N5 C39 C40 -138.6(14) . .
C61 C62 C67 C66 -177.5(10) . .
C61 C62 C63 O3 -4.6(13) . .
C61 C62 C63 C64 177.4(11) . .
C30 C28 C29 O2 -6.2(12) . .
C30 C28 C29 C24 175.8(11) . .
C76 C72 C73 C74 4(2) . .
C72 C66 C65 C64 -175.4(10) . .
C72 C76 C75 N7 2(2) . .
C72 C73 C74 N7 -2(2) . .
C73 C74 N7 Cd2 178.7(11) . 1_554
C73 C74 N7 C75 0(2) . .
C74 N7 C75 C76 0(2) . .
C75 C76 C72 C66 172.6(13) . .
C75 C76 C72 C73 -4(2) . .
C52 C50 C51 O4 -2(3) . .
C52 C50 C51 C46 176.5(15) . .
O6 C89 C84 C85 -177.7(12) . .
O6 C89 C84 C83 1.5(14) . .
C43 C44 C39 N5 -177.3(13) . .
C43 C44 C39 C40 -54.1(18) . .
C6 C5 C4 C3 -52.1(19) . .
C6 C1 C2 N1 -171.9(12) . .
C6 C1 C2 C3 59.8(18) . .
N58 C77 C82 C81 175.9(17) . .
N58 C77 C78 N76 -45(2) . .
N58 C77 C78 C79 -170.2(15) . .
C23 N2 C1 C6 -33(2) . .
C23 N2 C1 C2 -155.5(13) . .
C23 C24 C25 C26 178.4(11) . .
C68 C64 C63 O3 7.5(11) . .
C68 C64 C63 C62 -174.5(10) . .
O5 C97 C98 C99 -178.7(11) . .
O5 C97 C98 C102 -0.7(13) . .
C94 C86 C87 C88 180.0(10) . .
C45 N6 C40 C41 -29(2) . .
C45 N6 C40 C39 -154.7(15) . .
C45 C46 C47 C48 -176.5(16) . .
C44 C43 C42 C41 -58.7(19) . .
C44 C39 C40 N6 -173.7(14) . .
C44 C39 C40 C41 55.4(18) . .
C42 C41 C40 N6 178.5(14) . .
C42 C41 C40 C39 -56.8(18) . .
C42 C43 C44 C39 55.9(18) . .
C77 N58 C95 C96 -177.9(16) . .
C77 C82 C81 C80 57(2) . .
C82 C77 C78 N76 -173.3(13) . .
C82 C77 C78 C79 62(2) . .
C82 C81 C80 C79 -56(3) . .
C4 C5 C6 C1 58.6(19) . .
C4 C3 C2 N1 -177.7(13) . .
C4 C3 C2 C1 -54.2(18) . .
C1 N2 C23 C24 -175.6(13) . .
C39 N5 C61 C62 -174.1(13) . .
C7 C8 C9 C10 176.5(10) . .
C7 N1 C2 C1 -140.5(14) . .
C7 N1 C2 C3 -13(2) . .
C78 N76 C83 C84 -173.9(15) . .
C78 C79 C80 C81 57(3) . .
C78 C77 C82 C81 -60(2) . .
C2 N1 C7 C8 -178.4(13) . .
C90 C88 C89 C84 178.8(12) . .
C90 C88 C89 O6 -3.5(13) . .
C95 C96 C97 C98 176.3(12) . .
C95 C96 C97 O5 -5.1(13) . .
C95 N58 C77 C82 -13(3) . .
C95 N58 C77 C78 -137.3(18) . .
C83 N76 C78 C79 -23(3) . .
C83 N76 C78 C77 -145.7(17) . .
Mn2A O3 C63 C62 -31.8(16) . .
Mn2A O3 C63 C64 146.2(9) . .
Mn2A O4 C51 C50 -155.7(13) . .
Mn2A O4 C51 C46 26(3) . .
Mn2A N6 C45 C46 -25(2) . .
Mn2A N6 C40 C41 177.3(12) . .
Mn2A N6 C40 C39 52.1(15) . .
Mn2A N5 C61 C62 28(2) . .
Mn2A N5 C39 C44 146.3(12) . .
Mn2A N5 C39 C40 18.6(15) . .
C80 C79 C78 N76 -180.0(18) . .
C80 C79 C78 C77 -60(2) . .
C40 N6 C45 C46 -177.1(16) . .
C40 C41 C42 C43 59.4(19) . .
C102 C98 C99 C100 -178.0(12) . .
V1 N58 C77 C82 147.4(14) . .
V1 N58 C77 C78 23(2) . .
V1 N58 C95 C96 22(2) . .
V1 N76 C78 C79 171.4(15) . .
V1 N76 C78 C77 48.7(17) . .
V1 N76 C83 C84 -11(3) . .
V2 N58 C77 C82 178.7(14) . .
V2 N58 C77 C78 54.2(19) . .
V2 N58 C95 C96 -11(2) . .
V2 N76 C78 C79 141.0(15) . .
V2 N76 C78 C77 18.3(18) . .
V2 N76 C83 C84 23(2) . .
Mn1A O2 C29 C28 -161.5(10) . .
Mn1A O2 C29 C24 16.4(17) . .
Mn1A N2 C23 C24 -26(2) . .
Mn1A N2 C1 C6 175.1(12) . .
Mn1A N2 C1 C2 53.0(14) . .
Mn1A N1 C7 C8 23.3(19) . .
Mn1A N1 C2 C1 16.4(16) . .
Mn1A N1 C2 C3 143.6(12) . .
Mn1A O17A Mn1A O2 -36.6(6) 2_665 .
Mn1A O17A Mn1A O1 -139.5(7) 2_665 .
Mn1A O17A Mn1A N2 50.3(6) 2_665 .
Mn1A O17A Mn1A N1 126.4(9) 2_665 .
