#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:46:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347514.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_4347514
loop_
_publ_author_name
'Magott, Michał'
'Tomkowiak, Hanna'
'Katrusiak, Andrzej'
'Nitek, Wojciech'
'Sieklucka, Barbara'
'Pinkowicz, Dawid'
_publ_section_title
;
 Two Cyanide-Bridged Mn(II)-Nb(IV) Coordination Chain Ferrimagnets
 Promoted by Interchain Ferromagnetic Interactions.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5281
_journal_page_last               5286
_journal_paper_doi               10.1021/acs.inorgchem.6b00269
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C152 H96 Mn8 N56 Nb4 O8, 15 (H2 O)'
_chemical_formula_sum            'C152 H126 Mn8 N56 Nb4 O23'
_chemical_formula_weight         3916.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.747(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9114(13)
_cell_length_b                   54.510(3)
_cell_length_c                   20.0183(11)
_cell_measurement_reflns_used    38713
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      89.765
_cell_measurement_theta_min      5.939
_cell_volume                     17368(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_molecular_graphics    mercury
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_av_unetI/netI     0.2988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            174630
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         89.765
_diffrn_reflns_theta_min         5.939
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.287
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.788
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         37806
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.3567
_refine_ls_R_factor_gt           0.1701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3789
_refine_ls_wR_factor_ref         0.4953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11498
_reflns_number_total             37806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00269_si_004.cif
_cod_data_source_block           200K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347514
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Nb1 Nb 0.53437(8) 0.31351(2) 1.24881(7) 0.0302(4) Uani 1 1 d . .
C1 C 0.5755(10) 0.3509(3) 1.2311(9) 0.036(4) Uani 1 1 d . .
N2 N 0.5996(6) 0.3699(3) 1.2238(7) 0.052(4) Uani 1 1 d D U
C3 C 0.4557(11) 0.3207(3) 1.1390(11) 0.049(5) Uani 1 1 d . .
N4 N 0.4090(8) 0.3251(3) 1.0773(5) 0.071(5) Uani 1 1 d D .
C5 C 0.4376(11) 0.3385(3) 1.2575(10) 0.046(5) Uani 1 1 d . .
N6 N 0.3825(9) 0.3517(3) 1.2599(7) 0.041(4) Uani 1 1 d . .
C7 C 0.4238(12) 0.2912(3) 1.2286(9) 0.043(5) Uani 1 1 d . .
N8 N 0.3600(9) 0.2788(3) 1.2219(7) 0.044(4) Uani 1 1 d . .
C9 C 0.5262(11) 0.3038(3) 1.3540(9) 0.040(4) Uani 1 1 d . .
N10 N 0.5201(12) 0.2991(3) 1.4073(9) 0.072(6) Uani 1 1 d . .
C11 C 0.5778(10) 0.2734(3) 1.2655(8) 0.032(4) Uani 1 1 d . .
N12 N 0.6018(10) 0.2544(3) 1.2746(9) 0.063(5) Uani 1 1 d . .
C13 C 0.6650(11) 0.3175(3) 1.3255(9) 0.039(4) Uani 1 1 d . .
N14 N 0.7321(10) 0.3191(3) 1.3660(7) 0.040(4) Uani 1 1 d . .
C15 C 0.6121(10) 0.3087(3) 1.1811(8) 0.027(4) Uani 1 1 d . .
N16 N -0.3508(9) 0.3060(3) 1.1434(7) 0.040(4) Uani 1 1 d . .
Nb2 Nb 0.03176(9) 0.31571(3) 1.25951(7) 0.0321(4) Uani 1 1 d . .
C17 C 0.1471(10) 0.2927(3) 1.2811(8) 0.025(4) Uani 1 1 d . U
N18 N 0.2051(9) 0.2812(3) 1.2888(8) 0.046(4) Uani 1 1 d . .
C19 C 0.1306(10) 0.3419(3) 1.2465(8) 0.033(4) Uani 1 1 d . .
N20 N 0.1787(10) 0.3553(3) 1.2408(8) 0.050(4) Uani 1 1 d . .
C21 C 0.0392(10) 0.3082(3) 1.1491(8) 0.035(4) Uani 1 1 d . .
N22 N 0.0437(6) 0.3026(2) 1.0947(5) 0.059(5) Uani 1 1 d D .
C23 C -0.0141(11) 0.3531(3) 1.2735(10) 0.045(5) Uani 1 1 d . .
N24 N -0.0310(11) 0.3727(3) 1.2834(9) 0.069(5) Uani 1 1 d . .
C25 C -0.1010(10) 0.3175(3) 1.1824(8) 0.032(4) Uani 1 1 d . U
N26 N -0.1673(8) 0.3174(3) 1.1419(7) 0.042(4) Uani 1 1 d . .
C27 C -0.0083(12) 0.2771(4) 1.2432(9) 0.047(5) Uani 1 1 d . U
N28 N -0.0269(10) 0.2563(3) 1.2331(8) 0.056(4) Uani 1 1 d . .
C29 C -0.0486(11) 0.3099(3) 1.3263(8) 0.036(4) Uani 1 1 d . .
N30 N 0.9140(7) 0.30805(15) 1.3657(6) 0.039(4) Uani 1 1 d D .
C31 C 0.1135(10) 0.3232(3) 1.3719(9) 0.036(4) Uani 1 1 d . U
N32 N 0.1558(5) 0.3284(3) 1.4282(7) 0.066(5) Uani 1 1 d D .
Mn1 Mn 0.85431(14) 0.31135(4) 1.44697(12) 0.0229(6) Uani 1 1 d . .
N33 N 0.7961(10) 0.3274(3) 1.5284(8) 0.049(4) Uani 1 1 d . .
C34 C 0.8260(10) 0.3491(3) 1.5551(8) 0.034(4) Uani 1 1 d . .
C35 C 0.7862(14) 0.3623(4) 1.5970(9) 0.052(5) Uani 1 1 d . .
H35 H 0.8067 0.3774 1.6171 0.063 Uiso 1 1 calc R U
C36 C 0.7197(14) 0.3523(4) 1.6059(9) 0.055(6) Uani 1 1 d . .
H36 H 0.6927 0.3605 1.6327 0.066 Uiso 1 1 calc R U
C37 C 0.6913(13) 0.3315(4) 1.5784(10) 0.060(6) Uani 1 1 d . .
H37 H 0.6440 0.3249 1.5857 0.072 Uiso 1 1 calc R U
C38 C 0.7294(13) 0.3184(5) 1.5380(9) 0.065(6) Uani 1 1 d . .
H38 H 0.7076 0.3034 1.5180 0.078 Uiso 1 1 calc R U
N33' N 0.9167(8) 0.3481(2) 1.4866(6) 0.028(3) Uani 1 1 d . .
C38' C 0.9783(12) 0.3573(3) 1.4663(9) 0.046(5) Uani 1 1 d . .
H38' H 0.9863 0.3507 1.4261 0.055 Uiso 1 1 calc R U
C37' C 1.0311(14) 0.3761(4) 1.5024(10) 0.072(7) Uani 1 1 d . .
H37' H 1.0759 0.3814 1.4891 0.086 Uiso 1 1 calc R U
C36' C 1.0141(15) 0.3862(4) 1.5575(12) 0.080(7) Uani 1 1 d . U
H36' H 1.0475 0.3990 1.5830 0.095 Uiso 1 1 calc R U
C35' C 0.9470(12) 0.3778(3) 1.5767(10) 0.050(5) Uani 1 1 d . .
H35' H 0.9351 0.3847 1.6147 0.059 Uiso 1 1 calc R U
C34' C 0.8994(12) 0.3592(3) 1.5386(10) 0.046(5) Uani 1 1 d . .
N34 N 0.8134(9) 0.2735(2) 1.4675(8) 0.044(4) Uani 1 1 d . .
C39 C 0.8684(12) 0.2595(3) 1.5191(9) 0.046(5) Uani 1 1 d . U
C40 C 0.8369(15) 0.2384(4) 1.5402(11) 0.067(6) Uani 1 1 d . .
H40 H 0.8725 0.2289 1.5766 0.080 Uiso 1 1 calc R U
C41 C 0.7578(17) 0.2316(4) 1.5100(12) 0.079(8) Uani 1 1 d . .
H41 H 0.7383 0.2174 1.5254 0.095 Uiso 1 1 calc R U
C42 C 0.7064(14) 0.2447(4) 1.4580(11) 0.072(8) Uani 1 1 d . .
H42 H 0.6508 0.2400 1.4362 0.086 Uiso 1 1 calc R U
C43 C 0.7385(13) 0.2664(4) 1.4361(11) 0.067(6) Uani 1 1 d . .
H43 H 0.7038 0.2755 1.3981 0.081 Uiso 1 1 calc R U
N34' N 0.9700(9) 0.2920(3) 1.5278(7) 0.041(4) Uani 1 1 d . .
C43' C 1.0483(12) 0.3007(4) 1.5484(10) 0.053(5) Uani 1 1 d . .
H43' H 1.0570 0.3156 1.5294 0.063 Uiso 1 1 calc R U
C42' C 1.1153(13) 0.2896(4) 1.5949(11) 0.070(7) Uani 1 1 d . .
H42' H 1.1673 0.2973 1.6134 0.084 Uiso 1 1 calc R U
C41' C 1.1017(14) 0.2660(4) 1.6131(10) 0.061(6) Uani 1 1 d . U
H41' H 1.1481 0.2571 1.6404 0.074 Uiso 1 1 calc R U
C40' C 1.0245(12) 0.2548(4) 1.5938(8) 0.050(5) Uani 1 1 d . .
H40' H 1.0161 0.2393 1.6094 0.060 Uiso 1 1 calc R U
C39' C 0.9585(11) 0.2693(3) 1.5475(8) 0.039(4) Uani 1 1 d . .
Mn2 Mn -0.29101(15) 0.30882(4) 1.06206(12) 0.0239(6) Uani 1 1 d . .
N35 N -0.2373(8) 0.3243(3) 0.9781(7) 0.038(4) Uani 1 1 d . .
C44 C -0.2728(11) 0.3453(3) 0.9477(8) 0.041(5) Uani 1 1 d . .
C45 C -0.2349(15) 0.3582(4) 0.9063(10) 0.071(7) Uani 1 1 d . .
H45 H -0.2594 0.3725 0.8832 0.085 Uiso 1 1 calc R U
C46 C -0.1590(17) 0.3494(5) 0.8995(11) 0.076(9) Uani 1 1 d . .
H46 H -0.1296 0.3585 0.8763 0.091 Uiso 1 1 calc R U
C47 C -0.1335(14) 0.3290(5) 0.9261(10) 0.067(7) Uani 1 1 d . .
H47 H -0.0886 0.3217 0.9167 0.080 Uiso 1 1 calc R U
C48 C -0.1703(12) 0.3165(3) 0.9700(9) 0.048(5) Uani 1 1 d . U
H48 H -0.1451 0.3023 0.9934 0.058 Uiso 1 1 calc R U
N35' N -0.3591(9) 0.3441(2) 1.0198(7) 0.039(4) Uani 1 1 d . .
C48' C -0.4263(11) 0.3517(3) 1.0357(10) 0.046(5) Uani 1 1 d . .
H48' H -0.4343 0.3450 1.0758 0.056 Uiso 1 1 calc R U
C47' C -0.4847(13) 0.3687(4) 0.9963(10) 0.060(6) Uani 1 1 d . U
H47' H -0.5303 0.3735 1.0092 0.072 Uiso 1 1 calc R U
C46' C -0.4711(16) 0.3778(4) 0.9375(12) 0.083(8) Uani 1 1 d . .
H46' H -0.5093 0.3889 0.9086 0.099 Uiso 1 1 calc R U
C45' C -0.4027(14) 0.3710(3) 0.9203(10) 0.061(6) Uani 1 1 d . .
H45' H -0.3928 0.3777 0.8811 0.073 Uiso 1 1 calc R U
C44' C -0.3495(11) 0.3541(3) 0.9620(9) 0.041(4) Uani 1 1 d . U
N36 N -0.2564(9) 0.2702(2) 1.0430(7) 0.038(3) Uani 1 1 d . U
C49 C -0.1770(14) 0.2624(4) 1.0761(11) 0.074(7) Uani 1 1 d . .
H49 H -0.1392 0.2719 1.1113 0.089 Uiso 1 1 calc R U
C50 C -0.1540(18) 0.2407(6) 1.0569(15) 0.121(11) Uani 1 1 d . .
H50 H -0.0992 0.2353 1.0797 0.145 Uiso 1 1 calc R U
C51 C -0.2043(18) 0.2267(5) 1.0079(14) 0.090(8) Uani 1 1 d . U
H51 H -0.1866 0.2114 0.9979 0.109 Uiso 1 1 calc R U
C52 C -0.2826(18) 0.2349(4) 0.9720(11) 0.093(9) Uani 1 1 d . .
H52 H -0.3181 0.2261 0.9339 0.112 Uiso 1 1 calc R U
C53 C -0.3083(10) 0.2561(3) 0.9927(8) 0.033(4) Uani 1 1 d . U
N36' N -0.4092(9) 0.2882(2) 0.9842(7) 0.036(3) Uani 1 1 d . .
C53' C -0.3920(11) 0.2660(3) 0.9646(8) 0.039(4) Uani 1 1 d . U
C52' C -0.4592(14) 0.2501(4) 0.9202(10) 0.067(6) Uani 1 1 d . U
H52' H -0.4501 0.2340 0.9095 0.081 Uiso 1 1 calc R U
C51' C -0.5371(14) 0.2611(4) 0.8956(9) 0.058(6) Uani 1 1 d . .
H51' H -0.5814 0.2529 0.8624 0.070 Uiso 1 1 calc R U
C50' C -0.5508(14) 0.2836(4) 0.9187(11) 0.068(6) Uani 1 1 d . U
H50' H -0.6048 0.2901 0.9045 0.082 Uiso 1 1 calc R U
C49' C -0.4856(11) 0.2963(4) 0.9626(9) 0.049(5) Uani 1 1 d . .
H49' H -0.4960 0.3117 0.9782 0.059 Uiso 1 1 calc R U
Mn3 Mn 0.28405(16) 0.25431(4) 1.25811(13) 0.0286(6) Uani 1 1 d . .
O1 O 0.3853(8) 0.2564(2) 1.3651(6) 0.063(4) Uani 1 1 d . .
O2 O 0.1819(9) 0.2557(2) 1.1505(7) 0.069(4) Uani 1 1 d . .
N37 N 0.3433(9) 0.2205(2) 1.2305(7) 0.039(4) Uani 1 1 d . .
C54 C 0.3154(10) 0.1992(3) 1.2437(7) 0.027(4) Uani 1 1 d . U
C55 C 0.3533(10) 0.1773(3) 1.2373(7) 0.030(4) Uani 1 1 d . U
H55 H 0.3330 0.1624 1.2475 0.037 Uiso 1 1 calc R U
C56 C 0.4262(11) 0.1783(3) 1.2138(8) 0.036(4) Uani 1 1 d . .
H56 H 0.4532 0.1642 1.2066 0.044 Uiso 1 1 calc R U
C57 C 0.4519(11) 0.2010(3) 1.2033(9) 0.047(5) Uani 1 1 d . .
H57 H 0.4994 0.2025 1.1901 0.056 Uiso 1 1 calc R U
C58 C 0.4115(11) 0.2214(3) 1.2111(8) 0.037(4) Uani 1 1 d . U
H58 H 0.4315 0.2366 1.2028 0.045 Uiso 1 1 calc R U
N37' N 0.2196(9) 0.2216(2) 1.2837(7) 0.038(4) Uani 1 1 d . .
C58' C 0.1517(10) 0.2232(3) 1.3050(8) 0.030(4) Uani 1 1 d . U
H58' H 0.1385 0.2385 1.3191 0.037 Uiso 1 1 calc R U
C57' C 0.1017(12) 0.2040(3) 1.3070(9) 0.049(5) Uani 1 1 d . .
H57' H 0.0536 0.2058 1.3191 0.059 Uiso 1 1 calc R U
C56' C 0.1279(12) 0.1808(4) 1.2894(10) 0.053(5) Uani 1 1 d . .
H56' H 0.0995 0.1667 1.2944 0.063 Uiso 1 1 calc R U
C55' C 0.1948(11) 0.17894(3) 1.2649(8) 0.038(4) Uani 1 1 d . .
H55' H 0.2088 0.1640 1.2495 0.046 Uiso 1 1 calc R U
C54' C 0.2402(10) 0.1997(3) 1.2640(8) 0.031(4) Uani 1 1 d . .
Mn4 Mn 0.28222(17) 0.37841(5) 1.24102(18) 0.0504(9) Uani 1 1 d . .
O3 O 0.3272(10) 0.37784(13) 1.3633(8) 0.146(9) Uani 1 1 d D .
O4 O 0.2310(10) 0.37160(5) 1.12037(13) 0.102(6) Uani 1 1 d D .
N38 N 0.3598(12) 0.4053(3) 1.2009(12) 0.091(7) Uani 1 1 d . .
C59 C 0.3452(14) 0.4284(4) 1.1963(13) 0.070(7) Uani 1 1 d . .
C60 C 0.3729(18) 0.4463(6) 1.1704(14) 0.115(10) Uani 1 1 d . U
H60 H 0.3593 0.4626 1.1749 0.138 Uiso 1 1 calc R U
C61 C 0.4333(17) 0.4377(5) 1.1296(15) 0.113(10) Uani 1 1 d . U
H61A H 0.4549 0.4490 1.1057 0.136 Uiso 1 1 calc R U
C62 C 0.4559(17) 0.4106(6) 1.1297(14) 0.108(9) Uani 1 1 d . U
H62 H 0.4927 0.4044 1.1084 0.129 Uiso 1 1 calc R U
C63 C 0.4185(16) 0.3975(5) 1.1625(13) 0.089(8) Uani 1 1 d . U
H63 H 0.4289 0.3808 1.1628 0.107 Uiso 1 1 calc R U
N38' N 0.2307(14) 0.4169(4) 1.2378(10) 0.094(7) Uani 1 1 d . .
C63' C 0.1808(17) 0.4202(5) 1.2668(14) 0.098(9) Uani 1 1 d . U
H63' H 0.1603 0.4058 1.2799 0.118 Uiso 1 1 calc R U
C62' C 0.145(2) 0.4429(7) 1.2860(18) 0.150(13) Uani 1 1 d . U
H62' H 0.1034 0.4447 1.3066 0.179 Uiso 1 1 calc R U
C61' C 0.1942(14) 0.4622(6) 1.2630(10) 0.092(9) Uani 1 1 d . .
H61' H 0.1766 0.4782 1.2658 0.110 Uiso 1 1 calc R U
C60' C 0.2650(17) 0.4600(5) 1.2370(13) 0.098(8) Uani 1 1 d . U
H60' H 0.2966 0.4732 1.2308 0.118 Uiso 1 1 calc R U
C59' C 0.280(2) 0.4353(6) 1.2225(17) 0.116(10) Uani 1 1 d . U
Nb3 Nb 0.00064(9) 0.43794(3) 0.75433(7) 0.0370(4) Uani 1 1 d . .
C64 C 0.1186(10) 0.4589(3) 0.7795(8) 0.039(4) Uani 1 1 d . .
N39 N 0.1774(10) 0.4705(3) 0.7871(8) 0.050(4) Uani 1 1 d . .
C65 C 0.0805(10) 0.4304(3) 0.8684(9) 0.038(4) Uani 1 1 d . U
N40 N 0.1216(8) 0.4266(3) 0.9286(7) 0.085(6) Uani 1 1 d D .
C66 C 0.0993(11) 0.4126(3) 0.7470(8) 0.037(4) Uani 1 1 d . U
N41 N 0.1526(9) 0.3993(2) 0.7477(7) 0.042(4) Uani 1 1 d . .
C67 C -0.0450(12) 0.3994(4) 0.7665(10) 0.064(7) Uani 1 1 d . .
N42 N -0.0823(6) 0.3808(4) 0.7726(10) 0.085(6) Uani 1 1 d . U
C68 C -0.0834(11) 0.4439(3) 0.8216(10) 0.043(5) Uani 1 1 d . .
C69 C -0.1319(11) 0.4359(3) 0.6783(9) 0.039(5) Uani 1 1 d . .
N43 N -0.1999(8) 0.4355(3) 0.6363(7) 0.040(4) Uani 1 1 d . .
C70 C 0.0120(12) 0.4462(3) 0.6490(10) 0.047(5) Uani 1 1 d . .
N44 N 0.0174(13) 0.4501(4) 0.5958(9) 0.083(6) Uani 1 1 d . .
C71 C -0.0324(12) 0.4777(3) 0.7368(9) 0.052(5) Uani 1 1 d . .
N45 N -0.0561(11) 0.4979(3) 0.7230(9) 0.072(5) Uani 1 1 d . .
Nb4 Nb 0.50305(9) 0.43294(3) 0.74430(8) 0.0383(4) Uani 1 1 d . .
C72 C 0.3848(12) 0.4555(3) 0.7238(9) 0.044(5) Uani 1 1 d . .
N46 N 0.3317(9) 0.4689(3) 0.7204(8) 0.052(4) Uani 1 1 d . .
C73 C 0.5001(12) 0.4422(3) 0.8550(10) 0.047(5) Uani 1 1 d . .
N47 N 0.4995(11) 0.4499(3) 0.9128(5) 0.090(7) Uani 1 1 d D .
C74 C 0.5453(11) 0.4721(3) 0.7600(9) 0.039(4) Uani 1 1 d . U
N48 N 0.5721(10) 0.4918(3) 0.7670(8) 0.059(5) Uani 1 1 d . .
C75 C 0.6332(9) 0.4291(3) 0.8196(8) 0.031(4) Uani 1 1 d . .
N49 N 0.7029(9) 0.4291(2) 0.8586(8) 0.040(4) Uani 1 1 d . .
C76 C 0.5767(11) 0.4389(3) 0.6716(9) 0.045(5) Uani 1 1 d . .
N50 N -0.3833(10) 0.4415(3) 0.6344(7) 0.050(4) Uani 1 1 d . .
C77 C 0.5459(10) 0.3930(3) 0.7261(8) 0.039(4) Uani 1 1 d . U
N51 N 0.5649(5) 0.37047(19) 0.7106(9) 0.105(7) Uani 1 1 d D .
C78 C 0.4060(11) 0.4068(3) 0.7592(9) 0.039(5) Uani 1 1 d . .
N52 N 0.3575(10) 0.3931(3) 0.7632(8) 0.053(4) Uani 1 1 d . .
C79 C 0.4174(12) 0.4242(3) 0.6279(12) 0.056(6) Uani 1 1 d . .
N53 N 0.3645(2) 0.4169(3) 0.5740(5) 0.133(11) Uani 1 1 d D .
Mn5 Mn -0.32264(16) 0.44073(5) 0.55573(13) 0.0319(7) Uani 1 1 d . .
N54 N -0.2603(11) 0.4270(3) 0.4729(7) 0.051(4) Uani 1 1 d . .
C80 C -0.2832(13) 0.4038(4) 0.4507(9) 0.052(5) Uani 1 1 d . .
C81 C -0.2396(14) 0.3923(4) 0.4114(9) 0.060(6) Uani 1 1 d . U
H81 H -0.2568 0.3770 0.3914 0.072 Uiso 1 1 calc R U
C82 C -0.1729(17) 0.4033(5) 0.4025(11) 0.082(8) Uani 1 1 d . .
H82 H -0.1428 0.3951 0.3780 0.098 Uiso 1 1 calc R U
C83 C -0.1484(15) 0.4264(5) 0.4291(12) 0.077(7) Uani 1 1 d . U
H83 H -0.1026 0.4345 0.4235 0.092 Uiso 1 1 calc R U
C84 C -0.1958(15) 0.4363(5) 0.4637(11) 0.086(9) Uani 1 1 d . .
H84 H -0.1798 0.4517 0.4833 0.104 Uiso 1 1 calc R U
N54' N -0.3795(10) 0.4033(3) 0.5157(7) 0.046(4) Uani 1 1 d . .
C80' C -0.3561(11) 0.3929(3) 0.4647(8) 0.033(4) Uani 1 1 d . U
C81' C -0.3999(13) 0.3738(4) 0.4265(9) 0.060(6) Uani 1 1 d . .
H81' H -0.3853 0.3667 0.3901 0.072 Uiso 1 1 calc R U
C82' C -0.4657(16) 0.3658(4) 0.4438(12) 0.076(7) Uani 1 1 d . U
H82' H -0.4992 0.3535 0.4164 0.091 Uiso 1 1 calc R U
C83' C -0.4852(13) 0.3744(4) 0.4974(11) 0.061(6) Uani 1 1 d . .
H83' H -0.5282 0.3676 0.5104 0.074 Uiso 1 1 calc R U
C84' C -0.4400(11) 0.3938(4) 0.5329(10) 0.049(5) Uani 1 1 d . .
H84' H -0.4528 0.4004 0.5709 0.058 Uiso 1 1 calc R U
N55 N -0.2966(10) 0.4807(3) 0.5346(8) 0.054(4) Uani 1 1 d . .
C85 C -0.2213(14) 0.4893(4) 0.5670(11) 0.072(7) Uani 1 1 d . .
H85 H -0.1820 0.4809 0.6037 0.086 Uiso 1 1 calc R U
C86 C -0.2035(15) 0.5118(4) 0.5434(12) 0.079(7) Uani 1 1 d . U
H86 H -0.1512 0.5187 0.5665 0.094 Uiso 1 1 calc R U
C87 C -0.2544(16) 0.5234(4) 0.4919(12) 0.100(10) Uani 1 1 d . .
H87 H -0.2380 0.5378 0.4755 0.120 Uiso 1 1 calc R U
C88 C -0.3395(15) 0.5138(4) 0.4588(11) 0.074(7) Uani 1 1 d . U
H88 H -0.3801 0.5222 0.4228 0.089 Uiso 1 1 calc R U
C89 C -0.3562(16) 0.4914(4) 0.4843(10) 0.061(6) Uani 1 1 d . .
N55' N -0.4413(9) 0.4580(3) 0.4752(8) 0.049(4) Uani 1 1 d . .
C85' C -0.5159(15) 0.4477(4) 0.4554(10) 0.067(7) Uani 1 1 d . .
H85' H -0.5209 0.4325 0.4744 0.080 Uiso 1 1 calc R U
C86' C -0.5897(13) 0.4585(4) 0.4067(11) 0.063(6) Uani 1 1 d . .
H86' H -0.6393 0.4495 0.3907 0.075 Uiso 1 1 calc R U
C87' C -0.5878(16) 0.4815(5) 0.3839(12) 0.080(7) Uani 1 1 d . U
H87' H -0.6349 0.4894 0.3533 0.096 Uiso 1 1 calc R U
C88' C -0.5063(15) 0.4931(4) 0.4108(9) 0.074(7) Uani 1 1 d . .
H88' H -0.5017 0.5094 0.3987 0.089 Uiso 1 1 calc R U
C89' C -0.4337(15) 0.4811(5) 0.4543(10) 0.068(7) Uani 1 1 d . .
Mn6 Mn 0.82424(16) 0.43895(5) 0.94051(12) 0.0299(6) Uani 1 1 d . .
N56 N 0.8784(10) 0.4455(3) 0.8592(8) 0.052(4) Uani 1 1 d . .
N57 N 0.9344(8) 0.4612(2) 1.0186(7) 0.036(3) Uani 1 1 d . .
C90 C 1.0136(12) 0.4541(3) 1.0400(10) 0.052(5) Uani 1 1 d . .
H90 H 1.0263 0.4393 1.0227 0.062 Uiso 1 1 calc R U
C91 C 1.0778(14) 0.4671(4) 1.0857(9) 0.065(6) Uani 1 1 d . .
H91 H 1.1316 0.4604 1.1016 0.077 Uiso 1 1 calc R U
C92 C 1.0649(14) 0.4891(4) 1.1079(10) 0.062(6) Uani 1 1 d . .
H92 H 1.1083 0.4985 1.1381 0.075 Uiso 1 1 calc R U
C93 C 0.9812(15) 0.4976(4) 1.0829(10) 0.068(7) Uani 1 1 d . .
H93 H 0.9693 0.5131 1.0963 0.081 Uiso 1 1 calc R U
C94 C 0.9161(12) 0.4834(3) 1.0390(9) 0.039(5) Uani 1 1 d . .
N57' N 0.7770(9) 0.4761(2) 0.9601(7) 0.036(3) Uani 1 1 d . .
C90' C 0.6973(13) 0.4825(4) 0.9320(10) 0.052(5) Uani 1 1 d . .
H90' H 0.6607 0.4721 0.8990 0.063 Uiso 1 1 calc R U
C91' C 0.6662(14) 0.5039(4) 0.9494(13) 0.063(6) Uani 1 1 d . .
H91' H 0.6105 0.5079 0.9247 0.076 Uiso 1 1 calc R U
C92' C 0.7113(17) 0.5192(4) 0.9998(12) 0.077(7) Uani 1 1 d . .
H92' H 0.6882 0.5326 1.0149 0.092 Uiso 1 1 calc R U
C93' C 0.7994(17) 0.5130(4) 1.0289(12) 0.075(7) Uani 1 1 d . .
H93' H 0.8370 0.5240 1.0588 0.090 Uiso 1 1 calc R U
C94' C 0.8289(12) 0.4903(3) 1.0123(9) 0.042(5) Uani 1 1 d . .
N58 N 0.8987(9) 0.4044(2) 0.9839(7) 0.039(4) Uani 1 1 d . .
C95 C 0.8856(12) 0.3938(3) 1.0407(10) 0.050(5) Uani 1 1 d . .
C96 C 0.9425(13) 0.3776(4) 1.0794(11) 0.067(6) Uani 1 1 d . U
H96 H 0.9341 0.3710 1.1193 0.080 Uiso 1 1 calc R U
C97 C 1.0137(12) 0.3698(3) 1.0641(10) 0.052(5) Uani 1 1 d . U
H97 H 1.0518 0.3586 1.0927 0.062 Uiso 1 1 calc R U
C98 C 1.0243(11) 0.3801(3) 1.0021(10) 0.054(5) Uani 1 1 d . U
H98 H 1.0692 0.3759 0.9875 0.065 Uiso 1 1 calc R U
C99 C 0.9648(12) 0.3964(3) 0.9659(10) 0.048(5) Uani 1 1 d . .
H99 H 0.9698 0.4028 0.9244 0.058 Uiso 1 1 calc R U
N58' N 0.7753(10) 0.4221(3) 1.0225(8) 0.050(4) Uani 1 1 d . .
C95' C 0.8119(11) 0.4019(3) 1.0545(8) 0.040(5) Uani 1 1 d . .
C96' C 0.7769(13) 0.3889(4) 1.1008(9) 0.056(5) Uani 1 1 d . U
H96' H 0.8035 0.3750 1.1256 0.068 Uiso 1 1 calc R U
C97' C 0.7014(12) 0.3975(4) 1.1077(10) 0.058(5) Uani 1 1 d . U
H97' H 0.6753 0.3886 1.1340 0.069 Uiso 1 1 calc R U
C98' C 0.6687(12) 0.4176(4) 1.0779(10) 0.058(5) Uani 1 1 d . U
H98' H 0.6207 0.4240 1.0841 0.069 Uiso 1 1 calc R U
C99' C 0.7067(15) 0.4293(4) 1.0364(11) 0.071(7) Uani 1 1 d . .
H99' H 0.6822 0.4439 1.0154 0.085 Uiso 1 1 calc R U
Mn7 Mn 0.25733(17) 0.49564(5) 0.75093(14) 0.0368(7) Uani 1 1 d . .
O5 O 0.3661(8) 0.4954(2) 0.8640(5) 0.091(5) Uani 1 1 d . .
O6 O 0.1628(10) 0.4955(3) 0.6433(7) 0.088(5) Uani 1 1 d . .
N59 N 0.3206(11) 0.5291(3) 0.7256(7) 0.051(4) Uani 1 1 d . .
C100 C 0.3881(14) 0.5280(3) 0.7095(11) 0.060(6) Uani 1 1 d . .
H100 H 0.4098 0.5126 0.7054 0.072 Uiso 1 1 calc R U
C111 C 0.4309(11) 0.5489(4) 0.6978(12) 0.071(7) Uani 1 1 d . .
H111 H 0.4777 0.5481 0.6835 0.085 Uiso 1 1 calc R U
C112 C 0.3967(12) 0.5706(4) 0.7096(9) 0.053(6) Uani 1 1 d . .
H112 H 0.4215 0.5850 0.7013 0.064 Uiso 1 1 calc R U
C113 C 0.3286(13) 0.5731(3) 0.7328(9) 0.053(5) Uani 1 1 d . .
H113 H 0.3096 0.5881 0.7438 0.064 Uiso 1 1 calc R U
C114 C 0.2933(11) 0.5512(3) 0.7374(9) 0.039(4) Uani 1 1 d . U
N59' N 0.1939(9) 0.5286(2) 0.7773(7) 0.036(4) Uani 1 1 d . .
C10' C 0.1290(14) 0.5272(4) 0.8001(10) 0.059(6) Uani 1 1 d . .
H10' H 0.1165 0.5119 0.8146 0.070 Uiso 1 1 calc R U
C11' C 0.0788(13) 0.5466(3) 0.8039(9) 0.055(5) Uani 1 1 d . .
H11' H 0.0328 0.5446 0.8190 0.065 Uiso 1 1 calc R U
C12' C 0.1007(12) 0.5698(4) 0.7838(9) 0.051(5) Uani 1 1 d . .
H12' H 0.0700 0.5836 0.7871 0.062 Uiso 1 1 calc R U
C13' C 0.1690(13) 0.5722(3) 0.7584(9) 0.056(6) Uani 1 1 d . .
H13' H 0.1827 0.5870 0.7423 0.068 Uiso 1 1 calc R U
C14' C 0.2163(11) 0.5500(4) 0.7592(9) 0.048(5) Uani 1 1 d . .
Mn8 Mn 0.25184(16) 0.37177(5) 0.76975(14) 0.0368(7) Uani 1 1 d D .
O7 O 0.3038(9) 0.38014(7) 0.89792(15) 0.098(5) Uani 1 1 d D .
O8 O 0.2066(10) 0.36891(6) 0.6502(7) 0.105(6) Uani 1 1 d D .
N60 N 0.2987(9) 0.3335(2) 0.7625(8) 0.045(4) Uani 1 1 d . U
C115 C 0.2550(12) 0.3149(3) 0.7756(10) 0.045(5) Uani 1 1 d . .
C116 C 0.2729(12) 0.2909(3) 0.7618(9) 0.055(6) Uani 1 1 d . .
H116 H 0.2427 0.2781 0.7723 0.065 Uiso 1 1 calc R U
C117 C 0.3333(14) 0.2857(5) 0.7332(11) 0.074(7) Uani 1 1 d . .
H117 H 0.3454 0.2698 0.7232 0.089 Uiso 1 1 calc R U
C118 C 0.3760(13) 0.3060(4) 0.7201(10) 0.056(6) Uani 1 1 d . .
H118 H 0.4173 0.3034 0.6999 0.068 Uiso 1 1 calc R U
C119 C 0.3601(14) 0.3293(5) 0.7355(11) 0.090(9) Uani 1 1 d . .
H119 H 0.3914 0.3423 0.7274 0.108 Uiso 1 1 calc R U
N60' N 0.1689(9) 0.3451(3) 0.8044(7) 0.047(4) Uani 1 1 d . .
C15' C 0.1879(11) 0.3206(3) 0.8068(9) 0.044(5) Uani 1 1 d . .
C16' C 0.1511(14) 0.3043(4) 0.8361(12) 0.068(6) Uani 1 1 d . .
H16' H 0.1637 0.2877 0.8352 0.082 Uiso 1 1 calc R U
C17' C 0.0945(14) 0.3117(4) 0.8676(12) 0.074(7) Uani 1 1 d . .
H17' H 0.0685 0.3002 0.8876 0.089 Uiso 1 1 calc R U
C18' C 0.0768(12) 0.3362(4) 0.8694(12) 0.066(6) Uani 1 1 d . .
H18' H 0.0404 0.3415 0.8924 0.080 Uiso 1 1 calc R U
C19' C 0.1134(11) 0.3531(3) 0.8368(10) 0.050(5) Uani 1 1 d . .
H19' H 0.1007 0.3697 0.8368 0.060 Uiso 1 1 calc R U
O9 O 0.3181(12) 0.4312(3) 0.9077(11) 0.128(7) Uani 1 1 d G .
H9A H 0.3330 0.4159 0.9069 0.192 Uiso 1 1 d D U
H9B H 0.3414 0.4398 0.8864 0.192 Uiso 1 1 d . U
O10 O 0.3375(10) 0.3269(4) 1.4038(11) 0.146(9) Uani 1 1 d G .
H10A H 0.3484 0.3428 1.4097 0.219 Uiso 1 1 d D U
H10B H 0.2869 0.3251 1.4021 0.219 Uiso 1 1 d D U
O11 O 0.2118(12) 0.3210(4) 1.0940(12) 0.146(8) Uani 1 1 d G .
H11A H 0.2053 0.3370 1.0930 0.219 Uiso 1 1 d D U
H11B H 0.1875 0.3153 1.1210 0.219 Uiso 1 1 d D U
O12 O 0.1992(12) 0.4207(4) 0.6031(11) 0.158(9) Uani 1 1 d G .
H12A H 0.1913 0.4072 0.6227 0.236 Uiso 1 1 d D U
H12B H 0.2524 0.4238 0.6200 0.236 Uiso 1 1 d D U
O13 O 0.5245(11) 0.4757(3) 1.0316(8) 0.108(6) Uani 1 1 d G .
H13A H 0.5652 0.4858 1.0502 0.161 Uiso 1 1 d D U
H13B H 0.5347 0.4675 0.9999 0.161 Uiso 1 1 d D U
O14 O 0.0000(11) 0.2705(4) 0.9771(11) 0.135(7) Uani 1 1 d G .
H14A H 0.0104 0.2560 0.9961 0.202 Uiso 1 1 d . U
H14B H 0.0222 0.2809 1.0098 0.202 Uiso 1 1 d D U
O15 O 0.7858(11) 0.3685(4) 1.2627(11) 0.136(8) Uani 1 1 d G .
H15A H 0.7328 0.3650 1.2502 0.204 Uiso 1 1 d D U
H15B H 0.8132 0.3554 1.2796 0.204 Uiso 1 1 d D U
O16 O 0.7543(11) 0.3813(5) 0.7551(11) 0.164(10) Uani 1 1 d G .
H16A H 0.7940 0.3727 0.7533 0.246 Uiso 1 1 d D U
H16B H 0.7149 0.3744 0.7595 0.246 Uiso 1 1 d D U
O17 O 0.2850(11) 0.3464(6) 0.9772(11) 0.206(14) Uani 1 1 d G .
H17A H 0.3269 0.3376 0.9986 0.309 Uiso 1 1 d D U
H17B H 0.2967 0.3545 0.9440 0.309 Uiso 1 1 d D U
O18 O 0.2448(14) 0.4064(7) 1.0318(14) 0.28(2) Uani 1 1 d G .
H18A H 0.2031 0.4120 0.9955 0.419 Uiso 1 1 d D U
H18B H 0.2262 0.3957 1.0522 0.419 Uiso 1 1 d D U
O19 O 0.266(2) 0.4009(7) 0.4535(15) 0.31(2) Uani 1 1 d G .
H19A H 0.2909 0.4044 0.4969 0.466 Uiso 1 1 d D U
H19B H 0.2975 0.4055 0.4297 0.466 Uiso 1 1 d . U
O21 O 0.2588(4) 0.3479(3) 0.5521(5) 0.32(3) Uani 1 1 d DG .
H21A H 0.3115 0.3534 0.5680 0.482 Uiso 1 1 d D U
H21B H 0.2576 0.3383 0.5878 0.482 Uiso 1 1 d D U
O22 O 0.443(2) 0.3464(8) 0.6180(15) 0.35(3) Uani 1 1 d G .
H22A H 0.4147 0.3334 0.6087 0.530 Uiso 1 1 d . U
H22B H 0.4730 0.3468 0.6618 0.530 Uiso 1 1 d D U
O23 O 0.7838(13) 0.2670(5) 1.2623(14) 0.190(12) Uani 1 1 d G .
H23A H 0.7991 0.2599 1.3014 0.285 Uiso 1 1 d . U
H23B H 0.7310 0.2638 1.2400 0.285 Uiso 1 1 d . U
O24 O 0.7487(12) 0.4854(5) 0.7538(12) 0.163(10) Uani 1 1 d G .
H24A H 0.7113 0.4805 0.7706 0.244 Uiso 1 1 d . U
H24B H 0.7910 0.4755 0.7685 0.244 Uiso 1 1 d . U
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'
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'
Nb Nb -0.1121 2.4826 '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'
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
C7 Nb1 C5 74.9(6) .
C7 Nb1 C3 73.5(6) .
C5 Nb1 C3 75.5(7) .
C7 Nb1 C15 118.6(6) .
C5 Nb1 C15 138.1(6) .
C3 Nb1 C15 71.9(6) .
C7 Nb1 C1 142.0(6) .
C5 Nb1 C1 73.9(6) .
C3 Nb1 C1 78.0(6) .
C15 Nb1 C1 74.1(5) .
C7 Nb1 C9 73.5(6) .
C5 Nb1 C9 77.5(7) .
C3 Nb1 C9 141.7(6) .
C15 Nb1 C9 142.9(6) .
C1 Nb1 C9 119.5(6) .
C7 Nb1 C13 141.1(6) .
C5 Nb1 C13 118.7(6) .
C3 Nb1 C13 143.0(6) .
C15 Nb1 C13 77.1(6) .
C1 Nb1 C13 74.4(6) .
C9 Nb1 C13 74.6(6) .
C7 Nb1 C11 72.8(6) .
C5 Nb1 C11 142.7(6) .
C3 Nb1 C11 111.9(6) .
C15 Nb1 C11 75.4(5) .
C1 Nb1 C11 142.7(6) .
C9 Nb1 C11 75.8(6) .
C13 Nb1 C11 78.4(6) .
N2 C1 Nb1 177.3(15) .
N4 C3 Nb1 178.0(17) .
N6 C5 Nb1 177.4(16) .
C5 N6 Mn4 167.0(14) .
N8 C7 Nb1 175.2(14) .
C7 N8 Mn3 154.4(13) .
N10 C9 Nb1 178.3(18) .
N12 C11 Nb1 177.2(16) .
N14 C13 Nb1 178.6(17) .
C13 N14 Mn1 164.0(14) .
N16 C15 Nb1 176.9(15) 1_655
C15 N16 Mn2 167.3(14) 1_455
C27 Nb2 C17 72.4(6) .
C27 Nb2 C29 74.6(6) .
C17 Nb2 C29 118.3(6) .
C27 Nb2 C23 142.2(7) .
C17 Nb2 C23 143.6(6) .
C29 Nb2 C23 75.3(6) .
C27 Nb2 C31 112.1(6) .
C17 Nb2 C31 72.9(6) .
C29 Nb2 C31 73.6(6) .
C23 Nb2 C31 80.3(6) .
C27 Nb2 C25 75.9(6) .
C17 Nb2 C25 139.4(6) .
C29 Nb2 C25 75.5(5) .
C23 Nb2 C25 74.8(6) .
C31 Nb2 C25 144.2(6) .
C27 Nb2 C21 78.5(6) .
C17 Nb2 C21 76.0(6) .
C29 Nb2 C21 142.8(6) .
C23 Nb2 C21 114.7(6) .
C31 Nb2 C21 141.5(6) .
C25 Nb2 C21 73.4(6) .
C27 Nb2 C19 141.5(6) .
C17 Nb2 C19 75.4(6) .
C29 Nb2 C19 141.0(6) .
C23 Nb2 C19 75.0(6) .
C31 Nb2 C19 76.9(6) .
C25 Nb2 C19 119.5(6) .
C21 Nb2 C19 73.8(5) .
N18 C17 Nb2 176.8(14) .
C17 N18 Mn3 155.5(14) .
N20 C19 Nb2 178.2(15) .
C19 N20 Mn4 172.5(17) .
N22 C21 Nb2 174.8(14) .
N24 C23 Nb2 174.6(18) .
N26 C25 Nb2 176.5(16) .
C25 N26 Mn2 168.0(15) .
N28 C27 Nb2 177.0(17) .
N30 C29 Nb2 174.4(15) 1_455
C29 N30 Mn1 169.0(12) 1_655
N32 C31 Nb2 175.8(16) .
N30 Mn1 N14 91.3(4) .
N30 Mn1 N34 107.9(5) .
N14 Mn1 N34 92.3(5) .
N30 Mn1 N33' 93.2(5) .
N14 Mn1 N33' 107.3(5) .
N34 Mn1 N33' 151.0(5) .
N30 Mn1 N34' 89.4(4) .
N14 Mn1 N34' 164.0(5) .
N34 Mn1 N34' 72.3(5) .
N33' Mn1 N34' 88.6(5) .
N30 Mn1 N33 162.8(5) .
N14 Mn1 N33 86.0(5) .
N34 Mn1 N33 89.3(5) .
N33' Mn1 N33 71.5(5) .
N34' Mn1 N33 97.9(5) .
C38 N33 C34 120.6(18) .
C38 N33 Mn1 123.4(14) .
C34 N33 Mn1 114.9(12) .
N33 C34 C35 119.6(16) .
N33 C34 C34' 118.1(16) .
C35 C34 C34' 122.3(18) .
C36 C35 C34 117.5(19) .
C36 C35 H35 121.2 .
C34 C35 H35 121.2 .
C37 C36 C35 122(2) .
C37 C36 H36 119.2 .
C35 C36 H36 119.2 .
C36 C37 C38 122(2) .
C36 C37 H37 119.2 .
C38 C37 H37 119.2 .
N33 C38 C37 119(2) .
N33 C38 H38 120.4 .
C37 C38 H38 120.4 .
C34' N33' C38' 118.2(15) .
C34' N33' Mn1 118.5(11) .
C38' N33' Mn1 122.6(11) .
N33' C38' C37' 123.1(17) .
N33' C38' H38' 118.4 .
C37' C38' H38' 118.4 .
C36' C37' C38' 117(2) .
C36' C37' H37' 121.6 .
C38' C37' H37' 121.6 .
C37' C36' C35' 120(2) .
C37' C36' H36' 119.8 .
C35' C36' H36' 119.8 .
C34' C35' C36' 118.5(19) .
C34' C35' H35' 120.8 .
C36' C35' H35' 120.8 .
N33' C34' C35' 122.5(18) .
N33' C34' C34 115.4(15) .
C35' C34' C34 122.0(17) .
C43 N34 C39 120.9(17) .
C43 N34 Mn1 120.3(14) .
C39 N34 Mn1 118.6(12) .
N34 C39 C40 117.4(19) .
N34 C39 C39' 115.0(16) .
C40 C39 C39' 127.6(18) .
C41 C40 C39 122(2) .
C41 C40 H40 119.1 .
C39 C40 H40 119.1 .
C42 C41 C40 120(2) .
C42 C41 H41 120.0 .
C40 C41 H41 120.0 .
C41 C42 C43 118(2) .
C41 C42 H42 120.8 .
C43 C42 H42 120.8 .
N34 C43 C42 121(2) .
N34 C43 H43 119.4 .
C42 C43 H43 119.4 .
C39' N34' C43' 118.0(15) .
C39' N34' Mn1 117.1(12) .
C43' N34' Mn1 124.4(12) .
N34' C43' C42' 125(2) .
N34' C43' H43' 117.7 .
C42' C43' H43' 117.7 .
C43' C42' C41' 115(2) .
C43' C42' H42' 122.3 .
C41' C42' H42' 122.3 .
C40' C41' C42' 124.7(19) .
C40' C41' H41' 117.7 .
C42' C41' H41' 117.7 .
C41' C40' C39' 113.4(18) .
C41' C40' H40' 123.3 .
C39' C40' H40' 123.3 .
N34' C39' C40' 123.2(18) .
N34' C39' C39 116.1(15) .
C40' C39' C39 120.7(17) .
N16 Mn2 N26 92.2(5) .
N16 Mn2 N35' 91.9(5) .
N26 Mn2 N35' 109.2(5) .
N16 Mn2 N36 105.8(5) .
N26 Mn2 N36 94.8(5) .
N35' Mn2 N36 149.7(5) .
N16 Mn2 N35 162.6(6) .
N26 Mn2 N35 86.6(5) .
N35' Mn2 N35 72.2(5) .
N36 Mn2 N35 91.7(5) .
N16 Mn2 N36' 87.6(5) .
N26 Mn2 N36' 163.8(5) .
N35' Mn2 N36' 87.0(5) .
N36 Mn2 N36' 69.8(5) .
N35 Mn2 N36' 98.4(5) .
C48 N35 C44 120.7(15) .
C48 N35 Mn2 123.7(12) .
C44 N35 Mn2 114.4(11) .
N35 C44 C45 118.3(19) .
N35 C44 C44' 118.1(14) .
C45 C44 C44' 123.6(19) .
C44 C45 C46 120(2) .
C44 C45 H45 120.0 .
C46 C45 H45 120.0 .
C47 C46 C45 117(2) .
C47 C46 H46 121.5 .
C45 C46 H46 121.5 .
C46 C47 C48 122(2) .
C46 C47 H47 118.8 .
C48 C47 H47 118.8 .
N35 C48 C47 121.2(19) .
N35 C48 H48 119.4 .
C47 C48 H48 119.4 .
C44' N35' C48' 116.2(15) .
C44' N35' Mn2 118.3(12) .
C48' N35' Mn2 122.5(11) .
N35' C48' C47' 124.4(18) .
N35' C48' H48' 117.8 .
C47' C48' H48' 117.8 .
C46' C47' C48' 116.0(19) .
C46' C47' H47' 122.0 .
C48' C47' H47' 122.0 .
C47' C46' C45' 121(2) .
C47' C46' H46' 119.3 .
C45' C46' H46' 119.3 .
C44' C45' C46' 118.1(19) .
C44' C45' H45' 121.0 .
C46' C45' H45' 121.0 .
N35' C44' C45' 123.9(19) .
N35' C44' C44 113.7(15) .
C45' C44' C44 122.4(17) .
C53 N36 C49 118.7(15) .
C53 N36 Mn2 121.6(11) .
C49 N36 Mn2 118.9(13) .
C50 C49 N36 118(2) .
C50 C49 H49 120.9 .
N36 C49 H49 120.9 .
C51 C50 C49 124(3) .
C51 C50 H50 118.2 .
C49 C50 H50 118.2 .
C50 C51 C52 119(3) .
C50 C51 H51 120.7 .
C52 C51 H51 120.7 .
C51 C52 C53 119(2) .
C51 C52 H52 120.7 .
C53 C52 H52 120.7 .
N36 C53 C52 121.9(19) .
N36 C53 C53' 112.9(14) .
C52 C53 C53' 125.2(19) .
C49' N36' C53' 120.3(15) .
C49' N36' Mn2 125.7(12) .
C53' N36' Mn2 113.9(11) .
N36' C53' C53 120.5(15) .
N36' C53' C52' 120.9(17) .
C53 C53' C52' 118.3(17) .
C51' C52' C53' 114.3(19) .
C51' C52' H52' 122.9 .
C53' C52' H52' 122.9 .
C50' C51' C52' 122(2) .
C50' C51' H51' 119.2 .
C52' C51' H51' 119.2 .
C51' C50' C49' 119(2) .
C51' C50' H50' 120.3 .
C49' C50' H50' 120.3 .
N36' C49' C50' 123(2) .
N36' C49' H49' 118.5 .
C50' C49' H49' 118.5 .
N8 Mn3 N18 99.6(5) .
N8 Mn3 N37' 165.6(5) .
N18 Mn3 N37' 94.5(5) .
N8 Mn3 O1 86.6(5) .
N18 Mn3 O1 92.2(5) .
N37' Mn3 O1 95.5(5) .
N8 Mn3 N37 93.5(5) .
N18 Mn3 N37 166.7(5) .
N37' Mn3 N37 72.3(5) .
O1 Mn3 N37 91.0(5) .
N8 Mn3 O2 90.5(5) .
N18 Mn3 O2 84.5(5) .
N37' Mn3 O2 88.3(5) .
O1 Mn3 O2 175.1(5) .
N37 Mn3 O2 93.1(5) .
C54 N37 C58 119.6(14) .
C54 N37 Mn3 117.0(11) .
C58 N37 Mn3 122.7(11) .
N37 C54 C55 122.4(15) .
N37 C54 C54' 116.5(13) .
C55 C54 C54' 121.1(14) .
C54 C55 C56 117.8(14) .
C54 C55 H55 121.1 .
C56 C55 H55 121.1 .
C57 C56 C55 115.7(15) .
C57 C56 H56 122.1 .
C55 C56 H56 122.1 .
C58 C57 C56 122.5(17) .
C58 C57 H57 118.7 .
C56 C57 H57 118.7 .
N37 C58 C57 121.8(17) .
N37 C58 H58 119.1 .
C57 C58 H58 119.1 .
C58' N37' C54' 119.0(13) .
C58' N37' Mn3 123.3(11) .
C54' N37' Mn3 116.5(10) .
N37' C58' C57' 124.0(15) .
N37' C58' H58' 118.0 .
C57' C58' H58' 118.0 .
C58' C57' C56' 115.6(16) .
C58' C57' H57' 122.2 .
C56' C57' H57' 122.2 .
C55' C56' C57' 120.9(15) .
C55' C56' H56' 119.5 .
C57' C56' H56' 119.5 .
C54' C55' C56' 118.3(12) .
C54' C55' H55' 120.9 .
C56' C55' H55' 120.9 .
C55' C54' N37' 122.0(14) .
C55' C54' C54 122.1(14) .
N37' C54' C54 115.9(12) .
N20 Mn4 N6 101.2(5) .
N20 Mn4 O3 88.3(6) .
N6 Mn4 O3 81.2(5) .
N20 Mn4 O4 83.5(5) .
N6 Mn4 O4 94.0(5) .
O3 Mn4 O4 169.5(3) .
N20 Mn4 N38' 103.7(7) .
N6 Mn4 N38' 153.9(7) .
O3 Mn4 N38' 91.6(5) .
O4 Mn4 N38' 96.6(6) .
N20 Mn4 N38 159.4(7) .
N6 Mn4 N38 89.1(6) .
O3 Mn4 N38 111.1(7) .
O4 Mn4 N38 78.0(6) .
N38' Mn4 N38 70.0(7) .
C59 N38 C63 112.6(19) .
C59 N38 Mn4 122.4(16) .
C63 N38 Mn4 123.7(14) .
N38 C59 C60 134(2) .
N38 C59 C59' 113(2) .
C60 C59 C59' 113(2) .
C59 C60 C61 112(3) .
C59 C60 H60 124.0 .
C61 C60 H60 124.0 .
C62 C61 C60 120(3) .
C62 C61 H61A 120.2 .
C60 C61 H61A 120.2 .
C63 C62 C61 112(3) .
C63 C62 H62 124.0 .
C61 C62 H62 124.0 .
C62 C63 N38 129(3) .
C62 C63 H63 115.3 .
N38 C63 H63 115.3 .
C63' N38' C59' 125(3) .
C63' N38' Mn4 117(2) .
C59' N38' Mn4 114.8(18) .
N38' C63' C62' 132(3) .
N38' C63' H63' 113.8 .
C62' C63' H63' 113.8 .
C63' C62' C61' 101(3) .
C63' C62' H62' 129.7 .
C61' C62' H62' 129.7 .
C60' C61' C62' 131(3) .
C60' C61' H61' 114.5 .
C62' C61' H61' 114.5 .
C59' C60' C61' 112(3) .
C59' C60' H60' 124.1 .
C61' C60' H60' 124.1 .
N38' C59' C59 119(3) .
N38' C59' C60' 119(3) .
C59 C59' C60' 123(3) .
C64 Nb3 C67 140.0(7) .
C64 Nb3 C66 72.2(6) .
C67 Nb3 C66 73.8(6) .
C64 Nb3 C71 72.1(7) .
C67 Nb3 C71 146.5(7) .
C66 Nb3 C71 138.6(7) .
C64 Nb3 C70 75.6(6) .
C67 Nb3 C70 115.3(6) .
C66 Nb3 C70 75.8(6) .
C71 Nb3 C70 75.7(7) .
C64 Nb3 C69 143.0(6) .
C67 Nb3 C69 74.3(6) .
C66 Nb3 C69 121.8(6) .
C71 Nb3 C69 78.6(6) .
C70 Nb3 C69 75.7(6) .
C64 Nb3 C65 71.2(6) .
C67 Nb3 C65 80.4(6) .
C66 Nb3 C65 75.3(6) .
C71 Nb3 C65 111.5(6) .
C70 Nb3 C65 141.2(6) .
C69 Nb3 C65 142.5(5) .
C64 Nb3 C68 119.1(6) .
C67 Nb3 C68 76.6(6) .
C66 Nb3 C68 139.6(6) .
C71 Nb3 C68 77.4(7) .
C70 Nb3 C68 142.9(6) .
C69 Nb3 C68 74.3(6) .
C65 Nb3 C68 73.1(6) .
N39 C64 Nb3 174.5(16) .
C64 N39 Mn7 154.0(15) .
N40 C65 Nb3 179.1(18) .
N41 C66 Nb3 175.8(14) .
C66 N41 Mn8 168.3(14) .
N42 C67 Nb3 168.7(16) .
N56 C68 Nb3 174.2(16) 1_455
N43 C69 Nb3 176.7(15) .
C69 N43 Mn5 171.3(14) .
N44 C70 Nb3 179.4(19) .
N45 C71 Nb3 174.1(17) .
C75 Nb4 C76 79.2(6) .
C75 Nb4 C73 72.8(6) .
C76 Nb4 C73 142.8(7) .
C75 Nb4 C74 78.4(6) .
C76 Nb4 C74 74.5(6) .
C73 Nb4 C74 76.3(6) .
C75 Nb4 C79 142.7(6) .
C76 Nb4 C79 71.1(6) .
C73 Nb4 C79 143.1(6) .
C74 Nb4 C79 113.3(6) .
C75 Nb4 C72 142.0(6) .
C76 Nb4 C72 117.1(6) .
C73 Nb4 C72 75.4(6) .
C74 Nb4 C72 74.2(6) .
C79 Nb4 C72 73.6(6) .
C75 Nb4 C78 116.6(6) .
C76 Nb4 C78 139.8(6) .
C73 Nb4 C78 76.0(6) .
C74 Nb4 C78 142.3(6) .
C79 Nb4 C78 76.7(6) .
C72 Nb4 C78 74.4(6) .
C75 Nb4 C77 74.4(5) .
C76 Nb4 C77 76.4(6) .
C73 Nb4 C77 117.5(5) .
C74 Nb4 C77 143.2(6) .
C79 Nb4 C77 77.1(6) .
C72 Nb4 C77 140.5(6) .
C78 Nb4 C77 73.4(6) .
N46 C72 Nb4 170.8(17) .
C72 N46 Mn7 160.6(15) .
N47 C73 Nb4 173.0(15) .
N48 C74 Nb4 175.1(17) .
N49 C75 Nb4 174.3(14) .
C75 N49 Mn6 164.4(13) .
N50 C76 Nb4 178.4(17) 1_655
C76 N50 Mn5 169.5(16) 1_455
N51 C77 Nb4 175.2(12) .
N52 C78 Nb4 176.1(15) .
C78 N52 Mn8 170.9(16) .
N53 C79 Nb4 167.4(15) .
N50 Mn5 N43 91.8(6) .
N50 Mn5 N54' 91.5(6) .
N43 Mn5 N54' 109.1(5) .
N50 Mn5 N55 106.6(6) .
N43 Mn5 N55 93.8(6) .
N54' Mn5 N55 150.5(5) .
N50 Mn5 N55' 89.2(6) .
N43 Mn5 N55' 163.3(6) .
N54' Mn5 N55' 87.5(6) .
N55 Mn5 N55' 70.0(6) .
N50 Mn5 N54 162.7(6) .
N43 Mn5 N54 86.5(5) .
N54' Mn5 N54 72.9(6) .
N55 Mn5 N54 90.7(6) .
N55' Mn5 N54 97.4(5) .
C84 N54 C80 119.1(19) .
C84 N54 Mn5 125.8(16) .
C80 N54 Mn5 112.3(13) .
N54 C80 C81 117(2) .
N54 C80 C80' 118.5(17) .
C81 C80 C80' 124(2) .
C82 C81 C80 120(2) .
C82 C81 H81 119.9 .
C80 C81 H81 119.9 .
C81 C82 C83 121(2) .
C81 C82 H82 119.5 .
C83 C82 H82 119.5 .
C82 C83 C84 114(2) .
C82 C83 H83 122.8 .
C84 C83 H83 122.8 .
N54 C84 C83 128(3) .
N54 C84 H84 116.1 .
C83 C84 H84 116.1 .
C84' N54' C80' 119.9(16) .
C84' N54' Mn5 122.8(12) .
C80' N54' Mn5 116.6(12) .
N54' C80' C81' 120.7(17) .
N54' C80' C80 117.1(16) .
C81' C80' C80 122.2(17) .
C82' C81' C80' 116.5(18) .
C82' C81' H81' 121.8 .
C80' C81' H81' 121.8 .
C83' C82' C81' 124(2) .
C83' C82' H82' 118.2 .
C81' C82' H82' 118.2 .
C82' C83' C84' 117(2) .
C82' C83' H83' 121.4 .
C84' C83' H83' 121.4 .
N54' C84' C83' 121.9(18) .
N54' C84' H84' 119.1 .
C83' C84' H84' 119.1 .
C89 N55 C85 126.4(19) .
C89 N55 Mn5 115.1(14) .
C85 N55 Mn5 118.0(14) .
N55 C85 C86 116(2) .
N55 C85 H85 122.0 .
C86 C85 H85 122.0 .
C87 C86 C85 124(2) .
C87 C86 H86 118.1 .
C85 C86 H86 118.1 .
C86 C87 C88 119(2) .
C86 C87 H87 120.6 .
C88 C87 H87 120.6 .
C89 C88 C87 116(2) .
C89 C88 H88 122.0 .
C87 C88 H88 122.0 .
N55 C89 C89' 122(2) .
N55 C89 C88 119(2) .
C89' C89 C88 119(2) .
C85' N55' C89' 119.2(17) .
C85' N55' Mn5 123.8(13) .
C89' N55' Mn5 116.5(14) .
N55' C85' C86' 124.1(19) .
N55' C85' H85' 117.9 .
C86' C85' H85' 117.9 .
C87' C86' C85' 120(2) .
C87' C86' H86' 119.9 .
C85' C86' H86' 119.9 .
C86' C87' C88' 114(2) .
C86' C87' H87' 122.8 .
C88' C87' H87' 122.8 .
C89' C88' C87' 124(2) .
C89' C88' H88' 118.2 .
C87' C88' H88' 118.2 .
N55' C89' C89 115.2(19) .
N55' C89' C88' 118(2) .
C89 C89' C88' 126(2) .
N56 Mn6 N49 90.3(6) .
N56 Mn6 N57' 104.4(5) .
N49 Mn6 N57' 93.0(5) .
N56 Mn6 N58' 165.6(6) .
N49 Mn6 N58' 88.0(5) .
N57' Mn6 N58' 89.9(5) .
N56 Mn6 N58 96.0(5) .
N49 Mn6 N58 109.8(5) .
N57' Mn6 N58 149.4(5) .
N58' Mn6 N58 71.3(5) .
N56 Mn6 N57 88.5(6) .
N49 Mn6 N57 162.5(5) .
N57' Mn6 N57 70.5(5) .
N58' Mn6 N57 97.4(5) .
N58 Mn6 N57 87.7(5) .
C68 N56 Mn6 164.1(15) 1_655
C90 N57 C94 118.6(15) .
C90 N57 Mn6 124.0(12) .
C94 N57 Mn6 117.3(12) .
N57 C90 C91 124(2) .
N57 C90 H90 118.0 .
C91 C90 H90 118.0 .
C92 C91 C90 121(2) .
C92 C91 H91 119.5 .
C90 C91 H91 119.5 .
C91 C92 C93 116(2) .
C91 C92 H92 122.0 .
C93 C92 H92 122.0 .
C94 C93 C92 122(2) .
C94 C93 H93 119.0 .
C92 C93 H93 119.0 .
N57 C94 C93 118.5(19) .
N57 C94 C94' 115.7(15) .
C93 C94 C94' 125.8(19) .
C90' N57' C94' 118.5(15) .
C90' N57' Mn6 122.3(12) .
C94' N57' Mn6 118.1(12) .
N57' C90' C91' 123(2) .
N57' C90' H90' 118.6 .
C91' C90' H90' 118.6 .
C92' C91' C90' 124(2) .
C92' C91' H91' 118.2 .
C90' C91' H91' 118.2 .
C91' C92' C93' 114(2) .
C91' C92' H92' 123.0 .
C93' C92' H92' 123.0 .
C92' C93' C94' 120(2) .
C92' C93' H93' 119.8 .
C94' C93' H93' 119.8 .
N57' C94' C93' 119.5(19) .
N57' C94' C94 117.0(16) .
C93' C94' C94 122.6(19) .
C95 N58 C99 117.9(15) .
C95 N58 Mn6 116.5(11) .
C99 N58 Mn6 124.5(11) .
C96 C95 N58 118.4(19) .
C96 C95 C95' 126.3(19) .
N58 C95 C95' 115.3(15) .
C95 C96 C97 125(2) .
C95 C96 H96 117.5 .
C97 C96 H96 117.5 .
C98 C97 C96 116.0(18) .
C98 C97 H97 122.0 .
C96 C97 H97 122.0 .
C99 C98 C97 115.8(19) .
C99 C98 H98 122.1 .
C97 C98 H98 122.1 .
N58 C99 C98 126.7(18) .
N58 C99 H99 116.6 .
C98 C99 H99 116.6 .
C95' N58' C99' 116.3(17) .
C95' N58' Mn6 117.5(13) .
C99' N58' Mn6 125.8(13) .
N58' C95' C95 117.4(16) .
N58' C95' C96' 119.6(18) .
C95 C95' C96' 122.9(18) .
C97' C96' C95' 118.7(18) .
C97' C96' H96' 120.7 .
C95' C96' H96' 120.7 .
C98' C97' C96' 120.1(19) .
C98' C97' H97' 119.9 .
C96' C97' H97' 119.9 .
C97' C98' C99' 118(2) .
C97' C98' H98' 121.1 .
C99' C98' H98' 121.1 .
N58' C99' C98' 127(2) .
N58' C99' H99' 116.4 .
C98' C99' H99' 116.4 .
N46 Mn7 O6 91.2(6) .
N46 Mn7 N39 98.9(6) .
O6 Mn7 N39 89.8(6) .
N46 Mn7 N59' 169.6(6) .
O6 Mn7 N59' 89.2(5) .
N39 Mn7 N59' 91.5(5) .
N46 Mn7 O5 85.9(5) .
O6 Mn7 O5 176.4(6) .
N39 Mn7 O5 92.6(5) .
N59' Mn7 O5 93.3(5) .
N46 Mn7 N59 96.7(6) .
O6 Mn7 N59 91.4(6) .
N39 Mn7 N59 164.3(5) .
N59' Mn7 N59 72.9(6) .
O5 Mn7 N59 86.9(5) .
C100 N59 C114 118.3(16) .
C100 N59 Mn7 123.0(13) .
C114 N59 Mn7 118.0(12) .
N59 C100 C111 123.3(18) .
N59 C100 H100 118.3 .
C111 C100 H100 118.3 .
C112 C111 C100 113.5(18) .
C112 C111 H111 123.3 .
C100 C111 H111 123.3 .
C113 C112 C111 126(2) .
C113 C112 H112 116.9 .
C111 C112 H112 116.9 .
C114 C113 C112 111.9(18) .
C114 C113 H113 124.1 .
C112 C113 H113 124.1 .
N59 C114 C113 126.5(17) .
N59 C114 C14' 113.0(15) .
C113 C114 C14' 120.5(16) .
C14' N59' C10' 119.8(15) .
C14' N59' Mn7 116.0(11) .
C10' N59' Mn7 123.4(11) .
N59' C10' C11' 125.1(18) .
N59' C10' H10' 117.5 .
C11' C10' H10' 117.5 .
C10' C11' C12' 116.3(19) .
C10' C11' H11' 121.8 .
C12' C11' H11' 121.8 .
C13' C12' C11' 120.6(18) .
C13' C12' H12' 119.7 .
C11' C12' H12' 119.7 .
C12' C13' C14' 115.7(18) .
C12' C13' H13' 122.1 .
C14' C13' H13' 122.1 .
N59' C14' C13' 122.2(17) .
N59' C14' C114 118.7(15) .
C13' C14' C114 119.1(17) .
N52 Mn8 N41 102.3(6) .
N52 Mn8 O8 87.9(5) .
N41 Mn8 O8 82.6(5) .
N52 Mn8 N60 100.2(6) .
N41 Mn8 N60 152.4(5) .
O8 Mn8 N60 82.4(4) .
N52 Mn8 O7 87.3(5) .
N41 Mn8 O7 93.6(5) .
O8 Mn8 O7 173.12(18) .
N60 Mn8 O7 103.3(4) .
N52 Mn8 N60' 163.8(5) .
N41 Mn8 N60' 89.4(5) .
O8 Mn8 N60' 104.8(5) .
N60 Mn8 N60' 72.3(5) .
O7 Mn8 N60' 80.8(4) .
C115 N60 C119 120.4(17) .
C115 N60 Mn8 117.5(11) .
C119 N60 Mn8 121.3(15) .
N60 C115 C116 120.3(18) .
N60 C115 C15' 118.1(14) .
C116 C115 C15' 121.7(18) .
C117 C116 C115 122(2) .
C117 C116 H116 119.2 .
C115 C116 H116 119.2 .
C116 C117 C118 115(2) .
C116 C117 H117 122.4 .
C118 C117 H117 122.4 .
C119 C118 C117 123(2) .
C119 C118 H118 118.5 .
C117 C118 H118 118.5 .
N60 C119 C118 119(3) .
N60 C119 H119 120.3 .
C118 C119 H119 120.3 .
C15' N60' C19' 118.8(16) .
C15' N60' Mn8 118.0(12) .
C19' N60' Mn8 121.7(12) .
C16' C15' N60' 121.8(18) .
C16' C15' C115 125.2(17) .
N60' C15' C115 113.0(15) .
C15' C16' C17' 120(2) .
C15' C16' H16' 119.8 .
C17' C16' H16' 119.8 .
C18' C17' C16' 119.5(19) .
C18' C17' H17' 120.2 .
C16' C17' H17' 120.2 .
C17' C18' C19' 120(2) .
C17' C18' H18' 120.1 .
C19' C18' H18' 120.1 .
N60' C19' C18' 119.5(17) .
N60' C19' H19' 120.3 .
C18' C19' H19' 120.3 .
H9A O9 H9B 110.4 .
H10A O10 H10B 105.9 .
H11A O11 H11B 107.4 .
H12A O12 H12B 106.7 .
H13A O13 H13B 109.1 .
H14A O14 H14B 107.5 .
H15A O15 H15B 107.5 .
H16A O16 H16B 117.4 .
H17A O17 H17B 107.8 .
H18A O18 H18B 108.4 .
H19A O19 H19B 108.1 .
H21A O21 H21B 101.7 .
H22A O22 H22B 110.3 .
H23A O23 H23B 109.3 .
H24A O24 H24B 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 C7 2.15(2) .
Nb1 C5 2.18(2) .
Nb1 C3 2.185(19) .
Nb1 C15 2.201(15) .
Nb1 C1 2.222(15) .
Nb1 C9 2.220(17) .
Nb1 C13 2.234(18) .
Nb1 C11 2.293(16) .
C1 N2 1.138(19) .
C3 N4 1.245(19) .
C5 N6 1.19(2) .
N6 Mn4 2.170(15) .
C7 N8 1.24(2) .
N8 Mn3 2.142(14) .
C9 N10 1.136(19) .
C11 N12 1.104(19) .
C13 N14 1.15(2) .
N14 Mn1 2.195(16) .
C15 N16 1.141(17) 1_655
N16 C15 1.141(17) 1_455
N16 Mn2 2.193(13) .
Nb2 C27 2.202(19) .
Nb2 C17 2.235(15) .
Nb2 C29 2.228(17) .
Nb2 C23 2.234(16) .
Nb2 C31 2.245(17) .
Nb2 C25 2.256(17) .
Nb2 C21 2.293(16) .
Nb2 C19 2.278(17) .
C17 N18 1.128(18) .
N18 Mn3 2.207(14) .
C19 N20 1.129(19) .
N20 Mn4 2.155(15) .
C21 N22 1.158(16) .
C23 N24 1.14(2) .
C25 N26 1.141(19) .
N26 Mn2 2.212(13) .
C27 N28 1.17(2) .
C29 N30 1.170(19) 1_455
N30 C29 1.170(19) 1_655
N30 Mn1 2.192(14) .
C31 N32 1.149(19) .
Mn1 N34 2.256(13) .
Mn1 N33' 2.278(13) .
Mn1 N34' 2.328(14) .
Mn1 N33 2.340(16) .
N33 C38 1.30(2) .
N33 C34 1.33(2) .
C34 C35 1.43(2) .
C34 C34' 1.49(2) .
C35 C36 1.32(3) .
C35 H35 0.9300 .
C36 C37 1.28(3) .
C36 H36 0.9300 .
C37 C38 1.39(3) .
C37 H37 0.9300 .
C38 H38 0.9300 .
N33' C34' 1.32(2) .
N33' C38' 1.34(2) .
C38' C37' 1.39(2) .
C38' H38' 0.9300 .
C37' C36' 1.35(3) .
C37' H37' 0.9300 .
C36' C35' 1.39(3) .
C36' H36' 0.9300 .
C35' C34' 1.36(2) .
C35' H35' 0.9300 .
N34 C43 1.27(2) .
N34 C39 1.37(2) .
C39 C40 1.39(3) .
C39 C39' 1.53(2) .
C40 C41 1.32(3) .
C40 H40 0.9300 .
C41 C42 1.32(3) .
C41 H41 0.9300 .
C42 C43 1.43(3) .
C42 H42 0.9300 .
C43 H43 0.9300 .
N34' C39' 1.33(2) .
N34' C43' 1.34(2) .
C43' C42' 1.34(2) .
C43' H43' 0.9300 .
C42' C41' 1.37(3) .
C42' H42' 0.9300 .
C41' C40' 1.37(3) .
C41' H41' 0.9300 .
C40' C39' 1.42(2) .
C40' H40' 0.9300 .
Mn2 N35' 2.257(13) .
Mn2 N36 2.250(13) .
Mn2 N35 2.323(12) .
Mn2 N36' 2.362(14) .
N35 C48 1.27(2) .
N35 C44 1.34(2) .
C44 C45 1.40(2) .
C44 C44' 1.50(2) .
C45 C46 1.42(3) .
C45 H45 0.9300 .
C46 C47 1.25(3) .
C46 H46 0.9300 .
C47 C48 1.41(2) .
C47 H47 0.9300 .
C48 H48 0.9300 .
N35' C44' 1.338(19) .
N35' C48' 1.34(2) .
C48' C47' 1.39(2) .
C48' H48' 0.9300 .
C47' C46' 1.37(3) .
C47' H47' 0.9300 .
C46' C45' 1.37(3) .
C46' H46' 0.9300 .
C45' C44' 1.36(2) .
C45' H45' 0.9300 .
N36 C53 1.333(19) .
N36 C49 1.35(2) .
C49 C50 1.34(3) .
C49 H49 0.9300 .
C50 C51 1.31(3) .
C50 H50 0.9300 .
C51 C52 1.35(3) .
C51 H51 0.9300 .
C52 C53 1.35(2) .
C52 H52 0.9300 .
C53 C53' 1.44(2) .
N36' C49' 1.29(2) .
N36' C53' 1.33(2) .
C53' C52' 1.47(3) .
C52' C51' 1.38(3) .
C52' H52' 0.9300 .
C51' C50' 1.36(3) .
C51' H51' 0.9300 .
C50' C49' 1.35(2) .
C50' H50' 0.9300 .
C49' H49' 0.9300 .
Mn3 N37' 2.239(13) .
Mn3 O1 2.249(12) .
Mn3 N37 2.254(13) .
Mn3 O2 2.262(13) .
N37 C54 1.313(18) .
N37 C58 1.335(19) .
C54 C55 1.38(2) .
C54 C54' 1.46(2) .
C55 C56 1.46(2) .
C55 H55 0.9300 .
C56 C57 1.35(2) .
C56 H56 0.9300 .
C57 C58 1.34(2) .
C57 H57 0.9300 .
C58 H58 0.9300 .
N37' C58' 1.356(18) .
N37' C54' 1.338(19) .
C58' C57' 1.36(2) .
C58' H58' 0.9300 .
C57' C56' 1.42(2) .
C57' H57' 0.9300 .
C56' C55' 1.38(2) .
C56' H56' 0.9300 .
C55' C54' 1.371(17) .
C55' H55' 0.9300 .
Mn4 O3 2.304(15) .
Mn4 O4 2.304(4) .
Mn4 N38' 2.26(2) .
Mn4 N38 2.286(18) .
N38 C59 1.28(2) .
N38 C63 1.51(3) .
C59 C60 1.27(3) .
C59 C59' 1.43(3) .
C60 C61 1.58(3) .
C60 H60 0.9300 .
C61 C62 1.52(3) .
C61 H61A 0.9300 .
C62 C63 1.27(3) .
C62 H62 0.9300 .
C63 H63 0.9300 .
N38' C63' 1.19(3) .
N38' C59' 1.40(3) .
C63' C62' 1.48(4) .
C63' H63' 0.9300 .
C62' C61' 1.51(4) .
C62' H62' 0.9300 .
C61' C60' 1.46(3) .
C61' H61' 0.9300 .
C60' C59' 1.41(4) .
C60' H60' 0.9300 .
Nb3 C64 2.205(17) .
Nb3 C67 2.28(2) .
Nb3 C66 2.210(17) .
Nb3 C71 2.236(16) .
Nb3 C70 2.226(18) .
Nb3 C69 2.247(18) .
Nb3 C65 2.264(18) .
Nb3 C68 2.288(19) .
C64 N39 1.144(19) .
N39 Mn7 2.212(16) .
C65 N40 1.189(18) .
C66 N41 1.153(19) .
N41 Mn8 2.181(14) .
C67 N42 1.22(3) .
C68 N56 1.15(2) 1_455
C69 N43 1.173(19) .
N43 Mn5 2.174(14) .
C70 N44 1.12(2) .
C71 N45 1.17(2) .
Nb4 C75 2.218(15) .
Nb4 C76 2.236(18) .
Nb4 C73 2.290(18) .
Nb4 C74 2.241(16) .
Nb4 C79 2.34(2) .
Nb4 C72 2.26(2) .
Nb4 C78 2.268(16) .
Nb4 C77 2.360(18) .
C72 N46 1.14(2) .
N46 Mn7 2.144(15) .
C73 N47 1.234(19) .
C74 N48 1.151(19) .
C75 N49 1.173(18) .
N49 Mn6 2.217(15) .
C76 N50 1.17(2) 1_655
N50 C76 1.17(2) 1_455
N50 Mn5 2.151(13) .
C77 N51 1.33(2) .
C78 N52 1.133(19) .
N52 Mn8 2.172(14) .
C79 N53 1.21(2) .
Mn5 N54' 2.284(15) .
Mn5 N55 2.288(16) .
Mn5 N55' 2.309(14) .
Mn5 N54 2.366(15) .
N54 C84 1.27(2) .
N54 C80 1.36(2) .
C80 C81 1.40(2) .
C80 C80' 1.48(2) .
C81 C82 1.34(3) .
C81 H81 0.9300 .
C82 C83 1.38(3) .
C82 H82 0.9300 .
C83 C84 1.34(3) .
C83 H83 0.9300 .
C84 H84 0.9300 .
N54' C84' 1.29(2) .
N54' C80' 1.339(19) .
C80' C81' 1.35(2) .
C81' C82' 1.35(3) .
C81' H81' 0.9300 .
C82' C83' 1.31(3) .
C82' H82' 0.9300 .
C83' C84' 1.35(2) .
C83' H83' 0.9300 .
C84' H84' 0.9300 .
N55 C89 1.30(2) .
N55 C85 1.31(2) .
C85 C86 1.38(3) .
C85 H85 0.9300 .
C86 C87 1.27(3) .
C86 H86 0.9300 .
C87 C88 1.46(3) .
C87 H87 0.9300 .
C88 C89 1.39(3) .
C88 H88 0.9300 .
C89 C89' 1.36(3) .
N55' C85' 1.31(2) .
N55' C89' 1.35(3) .
C85' C86' 1.42(3) .
C85' H85' 0.9300 .
C86' C87' 1.34(3) .
C86' H86' 0.9300 .
C87' C88' 1.44(3) .
C87' H87' 0.9300 .
C88' C89' 1.40(3) .
C88' H88' 0.9300 .
Mn6 N56 2.150(15) .
Mn6 N57' 2.258(13) .
Mn6 N58' 2.267(14) .
Mn6 N58 2.267(14) .
Mn6 N57 2.328(13) .
N56 C68 1.15(2) 1_655
N57 C90 1.32(2) .
N57 C94 1.35(2) .
C90 C91 1.36(2) .
C90 H90 0.9300 .
C91 C92 1.32(3) .
C91 H91 0.9300 .
C92 C93 1.41(3) .
C92 H92 0.9300 .
C93 C94 1.39(2) .
C93 H93 0.9300 .
C94 C94' 1.44(2) .
N57' C90' 1.32(2) .
N57' C94' 1.36(2) .
C90' C91' 1.37(2) .
C90' H90' 0.9300 .
C91' C92' 1.33(3) .
C91' H91' 0.9300 .
C92' C93' 1.44(3) .
C92' H92' 0.9300 .
C93' C94' 1.41(3) .
C93' H93' 0.9300 .
N58 C95 1.36(2) .
N58 C99 1.36(2) .
C95 C96 1.34(3) .
C95 C95' 1.43(2) .
C96 C97 1.40(2) .
C96 H96 0.9300 .
C97 C98 1.43(2) .
C97 H97 0.9300 .
C98 C99 1.36(2) .
C98 H98 0.9300 .
C99 H99 0.9300 .
N58' C95' 1.32(2) .
N58' C99' 1.34(2) .
C95' C96' 1.45(2) .
C96' C97' 1.41(2) .
C96' H96' 0.9300 .
C97' C98' 1.28(3) .
C97' H97' 0.9300 .
C98' C99' 1.37(2) .
C98' H98' 0.9300 .
C99' H99' 0.9300 .
Mn7 O6 2.208(15) .
Mn7 N59' 2.247(12) .
Mn7 O5 2.387(8) .
Mn7 N59 2.258(15) .
N59 C100 1.29(2) .
N59 C114 1.34(2) .
C100 C111 1.41(3) .
C100 H100 0.9300 .
C111 C112 1.37(3) .
C111 H111 0.9300 .
C112 C113 1.38(2) .
C112 H112 0.9300 .
C113 C114 1.35(2) .
C113 H113 0.9300 .
C114 C14' 1.51(2) .
N59' C14' 1.31(2) .
N59' C10' 1.33(2) .
C10' C11' 1.37(2) .
C10' H10' 0.9300 .
C11' C12' 1.41(2) .
C11' H11' 0.9300 .
C12' C13' 1.42(2) .
C12' H12' 0.9300 .
C13' C14' 1.45(2) .
C13' H13' 0.9300 .
Mn8 O8 2.259(13) .
Mn8 N60 2.254(13) .
Mn8 O7 2.458(4) .
Mn8 N60' 2.287(15) .
N60 C115 1.33(2) .
N60 C119 1.34(2) .
C115 C116 1.39(2) .
C115 C15' 1.50(2) .
C116 C117 1.36(2) .
C116 H116 0.9300 .
C117 C118 1.39(3) .
C117 H117 0.9300 .
C118 C119 1.36(3) .
C118 H118 0.9300 .
C119 H119 0.9300 .
N60' C15' 1.37(2) .
N60' C19' 1.38(2) .
C15' C16' 1.33(3) .
C16' C17' 1.37(3) .
C16' H16' 0.9300 .
C17' C18' 1.37(3) .
C17' H17' 0.9300 .
C18' C19' 1.39(2) .
C18' H18' 0.9300 .
C19' H19' 0.9300 .
O9 H9A 0.8708 .
O9 H9B 0.8187 .
O10 H10A 0.8887 .
O10 H10B 0.8492 .
O11 H11A 0.8818 .
O11 H11B 0.8400 .
O12 H12A 0.8659 .
O12 H12B 0.8643 .
O13 H13A 0.8607 .
O13 H13B 0.8422 .
O14 H14A 0.8696 .
O14 H14B 0.8517 .
O15 H15A 0.8661 .
O15 H15B 0.8538 .
O16 H16A 0.8294 .
O16 H16B 0.7959 .
O17 H17A 0.8453 .
O17 H17B 0.8719 .
O18 H18A 0.8776 .
O18 H18B 0.8319 .
O19 H19A 0.8500 .
O19 H19B 0.8644 .
O21 H21A 0.8900 .
O21 H21B 0.8900 .
O22 H22A 0.8403 .
O22 H22B 0.8511 .
O23 H23A 0.8325 .
O23 H23B 0.8693 .
O24 H24A 0.8542 .
O24 H24B 0.8654 .
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
C38 N33 C34 C35 2(2)
Mn1 N33 C34 C35 170.6(11)
C38 N33 C34 C34' -176.3(16)
Mn1 N33 C34 C34' -8.0(19)
N33 C34 C35 C36 -1(2)
C34' C34 C35 C36 177.2(16)
C34 C35 C36 C37 0(3)
C35 C36 C37 C38 0(3)
C34 N33 C38 C37 -2(3)
Mn1 N33 C38 C37 -169.2(13)
C36 C37 C38 N33 1(3)
C34' N33' C38' C37' 7(3)
Mn1 N33' C38' C37' -163.2(15)
N33' C38' C37' C36' -4(3)
C38' C37' C36' C35' 0(3)
C37' C36' C35' C34' 0(3)
C38' N33' C34' C35' -7(2)
Mn1 N33' C34' C35' 164.2(14)
C38' N33' C34' C34 175.7(14)
Mn1 N33' C34' C34 -13.2(19)
C36' C35' C34' N33' 3(3)
C36' C35' C34' C34 -179.5(17)
N33 C34 C34' N33' 14(2)
C35 C34 C34' N33' -164.4(15)
N33 C34 C34' C35' -163.2(16)
C35 C34 C34' C35' 18(3)
C43 N34 C39 C40 -6(3)
Mn1 N34 C39 C40 168.0(13)
C43 N34 C39 C39' 174.8(16)
Mn1 N34 C39 C39' -11.3(19)
N34 C39 C40 C41 3(3)
C39' C39 C40 C41 -178.2(19)
C39 C40 C41 C42 0(4)
C40 C41 C42 C43 0(4)
C39 N34 C43 C42 6(3)
Mn1 N34 C43 C42 -167.6(15)
C41 C42 C43 N34 -3(3)
C39' N34' C43' C42' -8(3)
Mn1 N34' C43' C42' -179.8(16)
N34' C43' C42' C41' 10(3)
C43' C42' C41' C40' -8(3)
C42' C41' C40' C39' 5(3)
C43' N34' C39' C40' 5(2)
Mn1 N34' C39' C40' 176.8(12)
C43' N34' C39' C39 -176.7(15)
Mn1 N34' C39' C39 -4.8(18)
C41' C40' C39' N34' -3(3)
C41' C40' C39' C39 178.5(15)
N34 C39 C39' N34' 11(2)
C40 C39 C39' N34' -168.7(18)
N34 C39 C39' C40' -171.0(15)
C40 C39 C39' C40' 10(3)
C48 N35 C44 C45 1(2)
Mn2 N35 C44 C45 168.8(13)
C48 N35 C44 C44' -177.3(15)
Mn2 N35 C44 C44' -9.4(18)
N35 C44 C45 C46 -2(3)
C44' C44 C45 C46 175.6(16)
C44 C45 C46 C47 7(3)
C45 C46 C47 C48 -9(3)
C44 N35 C48 C47 -3(3)
Mn2 N35 C48 C47 -170.0(13)
C46 C47 C48 N35 8(3)
C44' N35' C48' C47' 0(3)
Mn2 N35' C48' C47' -159.9(15)
N35' C48' C47' C46' 0(3)
C48' C47' C46' C45' -2(3)
C47' C46' C45' C44' 2(3)
C48' N35' C44' C45' 0(3)
Mn2 N35' C44' C45' 161.3(14)
C48' N35' C44' C44 179.0(15)
Mn2 N35' C44' C44 -20.0(19)
C46' C45' C44' N35' -2(3)
C46' C45' C44' C44 179.9(18)
N35 C44 C44' N35' 19(2)
C45 C44 C44' N35' -158.6(16)
N35 C44 C44' C45' -161.8(17)
C45 C44 C44' C45' 20(3)
C53 N36 C49 C50 0(3)
Mn2 N36 C49 C50 -171(2)
N36 C49 C50 C51 0(5)
C49 C50 C51 C52 3(5)
C50 C51 C52 C53 -6(4)
C49 N36 C53 C52 -3(3)
Mn2 N36 C53 C52 167.6(15)
C49 N36 C53 C53' 176.9(16)
Mn2 N36 C53 C53' -12.9(19)
C51 C52 C53 N36 6(3)
C51 C52 C53 C53' -174(2)
C49' N36' C53' C53 -175.2(15)
Mn2 N36' C53' C53 2.4(19)
C49' N36' C53' C52' -2(3)
Mn2 N36' C53' C52' 175.9(13)
N36 C53 C53' N36' 6(2)
C52 C53 C53' N36' -174.1(18)
N36 C53 C53' C52' -167.3(15)
C52 C53 C53' C52' 12(3)
N36' C53' C52' C51' 6(3)
C53 C53' C52' C51' -179.9(15)
C53' C52' C51' C50' -8(3)
C52' C51' C50' C49' 5(3)
C53' N36' C49' C50' -2(3)
Mn2 N36' C49' C50' -179.1(14)
C51' C50' C49' N36' 0(3)
C58 N37 C54 C55 -1(2)
Mn3 N37 C54 C55 -172.0(11)
C58 N37 C54 C54' -179.5(14)
Mn3 N37 C54 C54' 9.6(18)
N37 C54 C55 C56 -1(2)
C54' C54 C55 C56 177.5(14)
C54 C55 C56 C57 3(2)
C55 C56 C57 C58 -2(2)
C54 N37 C58 C57 1(3)
Mn3 N37 C58 C57 171.7(13)
C56 C57 C58 N37 1(3)
C54' N37' C58' C57' -1(2)
Mn3 N37' C58' C57' 166.2(13)
N37' C58' C57' C56' 4(3)
C58' C57' C56' C55' -6(3)
C57' C56' C55' C54' 6(3)
C56' C55' C54' N37' -2(3)
C56' C55' C54' C54 175.7(16)
C58' N37' C54' C55' 0(2)
Mn3 N37' C54' C55' -168.0(12)
C58' N37' C54' C54 -178.3(14)
Mn3 N37' C54' C54 13.9(19)
N37 C54 C54' C55' 166.2(15)
C55 C54 C54' C55' -12(2)
N37 C54 C54' N37' -16(2)
C55 C54 C54' N37' 165.9(14)
C63 N38 C59 C60 -5(5)
Mn4 N38 C59 C60 -172(3)
C63 N38 C59 C59' 171(2)
Mn4 N38 C59 C59' 3(3)
N38 C59 C60 C61 6(5)
C59' C59 C60 C61 -170(2)
C59 C60 C61 C62 -4(4)
C60 C61 C62 C63 3(4)
C61 C62 C63 N38 -2(4)
C59 N38 C63 C62 3(4)
Mn4 N38 C63 C62 170(2)
C59' N38' C63' C62' 10(5)
Mn4 N38' C63' C62' 168(3)
N38' C63' C62' C61' -4(5)
C63' C62' C61' C60' -7(4)
C62' C61' C60' C59' 10(4)
C63' N38' C59' C59 172(3)
Mn4 N38' C59' C59 13(3)
C63' N38' C59' C60' -5(5)
Mn4 N38' C59' C60' -164(2)
N38 C59 C59' N38' -11(4)
C60 C59 C59' N38' 166(3)
N38 C59 C59' C60' 166(3)
C60 C59 C59' C60' -17(4)
C61' C60' C59' N38' -3(4)
C61' C60' C59' C59 180(2)
C84 N54 C80 C81 -7(3)
Mn5 N54 C80 C81 -169.4(13)
C84 N54 C80 C80' 177.3(18)
Mn5 N54 C80 C80' 15(2)
N54 C80 C81 C82 6(3)
C80' C80 C81 C82 -178.5(18)
C80 C81 C82 C83 -3(3)
C81 C82 C83 C84 0(3)
C80 N54 C84 C83 5(4)
Mn5 N54 C84 C83 164.9(19)
C82 C83 C84 N54 -2(4)
C84' N54' C80' C81' 6(3)
Mn5 N54' C80' C81' -164.6(14)
C84' N54' C80' C80 -176.4(17)
Mn5 N54' C80' C80 12.9(19)
N54 C80 C80' N54' -19(2)
C81 C80 C80' N54' 165.4(16)
N54 C80 C80' C81' 158.1(17)
C81 C80 C80' C81' -17(3)
N54' C80' C81' C82' -2(3)
C80 C80' C81' C82' -179.0(18)
C80' C81' C82' C83' -4(3)
C81' C82' C83' C84' 5(4)
C80' N54' C84' C83' -5(3)
Mn5 N54' C84' C83' 165.2(15)
C82' C83' C84' N54' -1(3)
C89 N55 C85 C86 -2(3)
Mn5 N55 C85 C86 168.6(16)
N55 C85 C86 C87 -2(4)
C85 C86 C87 C88 5(4)
C86 C87 C88 C89 -4(4)
C85 N55 C89 C89' -179(2)
Mn5 N55 C89 C89' 10(3)
C85 N55 C89 C88 3(3)
Mn5 N55 C89 C88 -167.8(15)
C87 C88 C89 N55 0(3)
C87 C88 C89 C89' -178(2)
C89' N55' C85' C86' 7(3)
Mn5 N55' C85' C86' 178.9(15)
N55' C85' C86' C87' -7(3)
C85' C86' C87' C88' 2(3)
C86' C87' C88' C89' 3(3)
C85' N55' C89' C89 172.3(19)
Mn5 N55' C89' C89 -1(2)
C85' N55' C89' C88' -1(3)
Mn5 N55' C89' C88' -174.0(13)
N55 C89 C89' N55' -7(3)
C88 C89 C89' N55' 171.4(18)
N55 C89 C89' C88' 166.2(19)
C88 C89 C89' C88' -16(3)
C87' C88' C89' N55' -4(3)
C87' C88' C89' C89 -176(2)
C94 N57 C90 C91 5(3)
Mn6 N57 C90 C91 -179.8(14)
N57 C90 C91 C92 -5(3)
C90 C91 C92 C93 2(3)
C91 C92 C93 C94 1(3)
C90 N57 C94 C93 -2(2)
Mn6 N57 C94 C93 -177.1(12)
C90 N57 C94 C94' 178.4(14)
Mn6 N57 C94 C94' 2.9(18)
C92 C93 C94 N57 -1(3)
C92 C93 C94 C94' 178.5(17)
C94' N57' C90' C91' 5(3)
Mn6 N57' C90' C91' 172.8(14)
N57' C90' C91' C92' -5(3)
C90' C91' C92' C93' 7(3)
C91' C92' C93' C94' -10(3)
C90' N57' C94' C93' -8(2)
Mn6 N57' C94' C93' -176.1(13)
C90' N57' C94' C94 -176.8(15)
Mn6 N57' C94' C94 14.9(18)
C92' C93' C94' N57' 11(3)
C92' C93' C94' C94 179.0(17)
N57 C94 C94' N57' -12(2)
C93 C94 C94' N57' 168.4(16)
N57 C94 C94' C93' 179.8(16)
C93 C94 C94' C93' 0(3)
C99 N58 C95 C96 6(3)
Mn6 N58 C95 C96 -162.8(15)
C99 N58 C95 C95' -176.2(16)
Mn6 N58 C95 C95' 15(2)
N58 C95 C96 C97 -3(3)
C95' C95 C96 C97 179.3(19)
C95 C96 C97 C98 -1(3)
C96 C97 C98 C99 1(3)
C95 N58 C99 C98 -6(3)
Mn6 N58 C99 C98 161.7(14)
C97 C98 C99 N58 2(3)
C99' N58' C95' C95 -179.9(17)
Mn6 N58' C95' C95 7(2)
C99' N58' C95' C96' 1(3)
Mn6 N58' C95' C96' -172.6(12)
C96 C95 C95' N58' 163.2(19)
N58 C95 C95' N58' -15(2)
C96 C95 C95' C96' -17(3)
N58 C95 C95' C96' 164.7(15)
N58' C95' C96' C97' 3(3)
C95 C95' C96' C97' -176.3(17)
C95' C96' C97' C98' -5(3)
C96' C97' C98' C99' 4(3)
C95' N58' C99' C98' -3(3)
Mn6 N58' C99' C98' 170.0(16)
C97' C98' C99' N58' 0(3)
C114 N59 C100 C111 -6(3)
Mn7 N59 C100 C111 -176.0(16)
N59 C100 C111 C112 4(3)
C100 C111 C112 C113 2(3)
C111 C112 C113 C114 -5(3)
C100 N59 C114 C113 2(3)
Mn7 N59 C114 C113 172.5(14)
C100 N59 C114 C14' -177.2(17)
Mn7 N59 C114 C14' -6(2)
C112 C113 C114 N59 3(3)
C112 C113 C114 C14' -177.8(16)
C14' N59' C10' C11' 3(3)
Mn7 N59' C10' C11' -166.9(15)
N59' C10' C11' C12' -2(3)
C10' C11' C12' C13' 2(3)
C11' C12' C13' C14' -4(3)
C10' N59' C14' C13' -4(3)
Mn7 N59' C14' C13' 166.3(13)
C10' N59' C14' C114 176.6(17)
Mn7 N59' C14' C114 -13(2)
C12' C13' C14' N59' 5(3)
C12' C13' C14' C114 -176.2(16)
N59 C114 C14' N59' 13(3)
C113 C114 C14' N59' -166.1(16)
N59 C114 C14' C13' -166.4(15)
C113 C114 C14' C13' 15(3)
C119 N60 C115 C116 0(3)
Mn8 N60 C115 C116 170.3(13)
C119 N60 C115 C15' 179.1(17)
Mn8 N60 C115 C15' -11(2)
N60 C115 C116 C117 -1(3)
C15' C115 C116 C117 179.7(18)
C115 C116 C117 C118 1(3)
C116 C117 C118 C119 1(3)
C115 N60 C119 C118 2(3)
Mn8 N60 C119 C118 -168.1(15)
C117 C118 C119 N60 -2(3)
C19' N60' C15' C16' 4(3)
Mn8 N60' C15' C16' 170.0(16)
C19' N60' C15' C115 -174.5(15)
Mn8 N60' C15' C115 -8(2)
N60 C115 C15' C16' -166(2)
C116 C115 C15' C16' 13(3)
N60 C115 C15' N60' 13(2)
C116 C115 C15' N60' -168.6(16)
N60' C15' C16' C17' -3(3)
C115 C15' C16' C17' 175(2)
C15' C16' C17' C18' -1(4)
C16' C17' C18' C19' 3(3)
C15' N60' C19' C18' -2(3)
Mn8 N60' C19' C18' -167.3(14)
C17' C18' C19' N60' -2(3)
