#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:46:51 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347516.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_4347516
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_sum            'C152 H96 Mn8 N56 Nb4 O28'
_chemical_formula_weight         3966.00
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.553(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.994(2)
_cell_length_b                   54.523(7)
_cell_length_c                   19.801(3)
_cell_measurement_reflns_used    28081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      3.18
_cell_volume                     17289(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker PHOTON50 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130556
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.691
_diffrn_reflns_theta_max         24.691
_diffrn_reflns_theta_min         2.404
_diffrn_source                   'Mo sealed tube'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.000156(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2261
_refine_ls_number_reflns         28576
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+266.3723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18096
_reflns_number_total             28576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00269_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347516
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.869
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
_atom_site_refinement_flags_occupancy
Nb1 Nb 0.50031(5) 0.56758(2) 0.24306(4) 0.0197(2) Uani 1 1 d . . .
Nb4 Nb 0.02395(4) 0.68451(2) 0.75849(4) 0.01744(19) Uani 1 1 d . . .
Nb2 Nb -0.00190(5) 0.56178(2) 0.25456(4) 0.0211(2) Uani 1 1 d . . .
Nb3 Nb 0.52478(5) 0.68569(2) 0.74611(4) 0.01958(19) Uani 1 1 d . . .
Mn8 Mn 0.70066(7) 0.69180(2) 0.55825(6) 0.0143(3) Uani 1 1 d . . .
Mn5 Mn 0.27800(8) 0.74575(2) 0.76047(7) 0.0190(3) Uani 1 1 d . . .
Mn3 Mn -0.17886(8) 0.56066(2) 0.44204(7) 0.0195(3) Uani 1 1 d . . .
Mn7 Mn 0.84468(8) 0.68866(2) 0.94722(7) 0.0180(3) Uani 1 1 d . . .
Mn4 Mn -0.32543(9) 0.55899(3) 0.05258(7) 0.0250(3) Uani 1 1 d . . .
Mn2 Mn 0.25553(10) 0.50411(3) 0.24999(8) 0.0312(4) Uani 1 1 d . . .
Mn1 Mn 0.24862(9) 0.62904(2) 0.26936(8) 0.0281(3) Uani 1 1 d . . .
Mn6 Mn 0.27312(10) 0.61990(3) 0.74265(14) 0.0742(8) Uani 1 1 d . . .
N197 N 0.6327(4) 0.65600(13) 0.5169(4) 0.0199(16) Uani 1 1 d . . .
N20 N 0.2013(4) 0.71838(13) 0.7913(4) 0.0254(18) Uani 1 1 d . . .
N149 N -0.1063(5) 0.59596(12) 0.4821(4) 0.0200(16) Uani 1 1 d . . .
N6 N 0.3548(5) 0.60759(15) 0.2634(4) 0.0318(19) Uani 1 1 d . . .
N208 N 0.7539(4) 0.67618(14) 0.4753(4) 0.0231(17) Uani 1 1 d . . .
N25 N 0.6456(4) 0.69487(14) 0.6418(4) 0.0228(17) Uani 1 1 d . . .
N23 N 0.9050(4) 0.69300(14) 0.8659(4) 0.0219(17) Uani 1 1 d . . .
N221 N 0.9081(5) 0.65221(13) 0.9862(4) 0.0233(17) Uani 1 1 d . . .
N10 N 0.1525(5) 0.60076(15) 0.2495(4) 0.032(2) Uani 1 1 d . . .
N14 N -0.0724(5) 0.61886(14) 0.2761(4) 0.0290(18) Uani 1 1 d . . .
N21 N -0.0272(5) 0.74501(16) 0.7262(5) 0.037(2) Uani 1 1 d . . .
N19 N 0.0427(6) 0.69587(18) 0.5959(5) 0.043(2) Uani 1 1 d . . .
N5 N 0.4899(6) 0.55239(17) 0.4070(5) 0.042(2) Uani 1 1 d . . .
N3 N 0.5663(6) 0.50793(15) 0.2684(5) 0.047(2) Uani 1 1 d . . .
N17 N -0.0427(7) 0.62723(19) 0.7828(6) 0.054(3) Uani 1 1 d . . .
N1 N 0.5610(6) 0.62483(15) 0.2120(5) 0.042(2) Uani 1 1 d . . .
N28 N 0.5067(7) 0.69931(18) 0.9067(5) 0.054(3) Uani 1 1 d . . .
N2 N 0.3736(7) 0.5799(2) 0.0732(5) 0.063(3) Uani 1 1 d . . .
N22 N 0.1466(6) 0.67136(19) 0.9300(5) 0.047(2) Uani 1 1 d . . .
O27 O 0.0804(12) 0.5887(3) 0.8676(8) 0.183(9) Uani 1 1 d . . .
N27 N 0.5931(5) 0.74488(16) 0.7735(5) 0.037(2) Uani 1 1 d . . .
N31 N 0.4040(5) 0.67669(17) 0.5726(5) 0.040(2) Uani 1 1 d . . .
N32 N 0.5861(6) 0.62874(17) 0.7158(6) 0.052(3) Uani 1 1 d . . .
N13 N -0.0568(7) 0.50193(17) 0.2189(5) 0.063(3) Uani 1 1 d . . .
N12 N 0.0241(11) 0.5501(2) 0.0943(6) 0.093(5) Uani 1 1 d . . .
N7 N -0.2991(5) 0.57115(14) 0.3612(4) 0.0277(18) Uani 1 1 d . . .
N161 N -0.0676(5) 0.53913(13) 0.5194(4) 0.0243(17) Uani 1 1 d . . .
N101 N 0.3189(5) 0.47093(13) 0.2266(4) 0.0279(18) Uani 1 1 d . . .
N185 N 0.3396(5) 0.77930(13) 0.7340(4) 0.0243(17) Uani 1 1 d . . .
N196 N 0.2129(4) 0.77832(12) 0.7852(4) 0.0202(16) Uani 1 1 d . . .
N232 N 0.7891(5) 0.67235(15) 1.0295(4) 0.0280(18) Uani 1 1 d . . .
N160 N -0.2291(5) 0.57730(15) 0.5261(4) 0.0271(18) Uani 1 1 d . . .
N24 N 0.8248(4) 0.68309(15) 0.6390(4) 0.0229(17) Uani 1 1 d . . .
N172 N -0.2250(5) 0.52343(13) 0.4622(4) 0.0244(17) Uani 1 1 d . . .
N244 N 0.9577(5) 0.70894(14) 1.0259(4) 0.0261(18) Uani 1 1 d . . .
N15 N -0.1226(5) 0.55447(13) 0.3598(4) 0.0242(17) Uani 1 1 d . . .
N209 N 0.5832(5) 0.71219(14) 0.4823(4) 0.0253(17) Uani 1 1 d . . .
O5 O 0.3805(4) 0.74351(12) 0.8655(4) 0.0347(16) Uani 1 1 d . . .
N8 N -0.3861(5) 0.55778(14) 0.1335(4) 0.0287(18) Uani 1 1 d . . .
N30 N 0.3718(5) 0.64648(16) 0.7535(4) 0.034(2) Uani 1 1 d . . .
O21 O -0.2250(6) 0.63279(18) 0.7628(5) 0.073(3) Uani 1 1 d . . .
O1 O 0.3633(5) 0.50609(14) 0.3571(4) 0.048(2) Uani 1 1 d . . .
N29 N 0.3500(5) 0.72029(14) 0.7195(4) 0.0286(19) Uani 1 1 d . . .
N18 N 0.1703(5) 0.64414(16) 0.7416(4) 0.0316(19) Uani 1 1 d . . .
N113 N 0.2928(5) 0.66739(15) 0.2638(4) 0.033(2) Uani 1 1 d . . .
C8 C -0.4229(6) 0.56083(16) 0.1725(5) 0.024(2) Uani 1 1 d . . .
O16 O -0.0091(5) 0.72800(16) 0.4725(5) 0.061(3) Uani 1 1 d . . .
C30 C 0.4256(6) 0.65967(18) 0.7544(5) 0.026(2) Uani 1 1 d . U .
C15 C -0.0838(6) 0.55580(16) 0.3211(5) 0.027(2) Uani 1 1 d . . .
N136 N -0.4472(6) 0.54196(16) -0.0290(4) 0.036(2) Uani 1 1 d . . .
C25 C 0.6062(5) 0.69204(16) 0.6785(4) 0.0198(19) Uani 1 1 d . . .
C24 C 0.8910(5) 0.68251(17) 0.6795(5) 0.024(2) Uani 1 1 d . . .
C187 C 0.4488(6) 0.79956(15) 0.7034(5) 0.023(2) Uani 1 1 d . . .
H187 H 0.4958 0.7984 0.6879 0.028 Uiso 1 1 calc R U .
O13 O -0.2487(8) 0.6162(2) 0.2535(7) 0.104(4) Uani 1 1 d . . .
O17 O 0.2729(6) 0.7673(2) 0.2650(7) 0.095(4) Uani 1 1 d . . .
O14 O 0.5299(5) 0.5236(2) 0.5343(6) 0.088(4) Uani 1 1 d . . .
C11 C 0.0766(7) 0.56934(18) 0.3702(5) 0.033(2) Uani 1 1 d . . .
O25 O 0.3320(5) 0.6723(2) 0.9008(5) 0.084(3) Uani 1 1 d . . .
O23 O -0.0442(17) 0.8378(4) 0.6245(9) 0.259(15) Uani 1 1 d . . .
O18 O 0.2517(9) 0.5930(4) 0.5309(9) 0.168(8) Uani 1 1 d . . .
O15 O 0.2745(7) 0.6518(4) 0.4805(8) 0.185(10) Uani 1 1 d . . .
O10 O -0.0015(18) 0.4684(7) 0.1256(10) 0.38(3) Uani 1 1 d . . .
N125 N -0.2975(6) 0.51986(16) 0.0336(5) 0.041(2) Uani 1 1 d . . .
O4 O 0.2027(5) 0.63178(15) 0.1508(4) 0.049(2) Uani 1 1 d . . .
C23 C 0.9439(5) 0.69120(16) 0.8281(5) 0.024(2) Uani 1 1 d . . .
C202 C 0.6474(5) 0.64552(15) 0.4610(5) 0.0203(19) Uani 1 1 d . . .
O24 O 0.2569(6) 0.48380(19) 0.7461(7) 0.100(4) Uani 1 1 d . . .
N220 N 0.7382(5) 0.73034(14) 0.5399(4) 0.0268(18) Uani 1 1 d . . .
N148 N -0.3791(5) 0.59646(14) 0.0144(4) 0.0301(19) Uani 1 1 d . . .
N112 N 0.1906(5) 0.47125(14) 0.2769(4) 0.0305(19) Uani 1 1 d . . .
N26 N 0.7232(5) 0.68002(14) 0.8658(4) 0.0270(18) Uani 1 1 d . . .
O32 O 0.3171(6) 0.57020(17) 0.4042(6) 0.074(3) Uani 1 1 d . . .
O30 O 0.1960(6) 0.5817(2) 0.0958(7) 0.103(4) Uani 1 1 d . . .
O20 O 0.2038(6) 0.6744(3) 0.5915(6) 0.112(5) Uani 1 1 d . . .
C166 C -0.0837(6) 0.51632(15) 0.5394(5) 0.0206(19) Uani 1 1 d . . .
C4 C 0.3851(6) 0.54426(17) 0.2219(5) 0.028(2) Uani 1 1 d . . .
O6 O 0.1760(6) 0.74453(17) 0.6527(4) 0.062(2) Uani 1 1 d . . .
C226 C 0.8907(6) 0.64117(16) 1.0406(5) 0.025(2) Uani 1 1 d . . .
C18 C 0.1207(6) 0.65740(19) 0.7467(5) 0.026(2) Uani 1 1 d . . .
N16 N -0.2009(6) 0.56469(16) 0.1343(4) 0.036(2) Uani 1 1 d . . .
C20 C 0.1431(5) 0.70675(16) 0.7822(5) 0.021(2) Uani 1 1 d . . .
C10 C 0.0973(6) 0.58790(16) 0.2485(5) 0.023(2) Uani 1 1 d . . .
N124 N 0.1642(5) 0.65469(13) 0.3073(4) 0.0273(18) Uani 1 1 d . . .
C191 C 0.2333(5) 0.80067(15) 0.7652(5) 0.0177(18) Uani 1 1 d . . .
C17 C -0.0220(6) 0.64649(19) 0.7731(5) 0.030(2) Uani 1 1 d . . .
C6 C 0.4060(6) 0.59395(17) 0.2584(5) 0.027(2) Uani 1 1 d . . .
C19 C 0.0340(5) 0.69188(19) 0.6499(5) 0.028(2) Uani 1 1 d . . .
C201 C 0.5919(6) 0.62795(17) 0.4182(5) 0.032(2) Uani 1 1 d . . .
H201 H 0.6015 0.6213 0.3773 0.038 Uiso 1 1 calc R U .
C106 C 0.2903(6) 0.44858(15) 0.2392(5) 0.023(2) Uani 1 1 d . . .
C165 C -0.0206(6) 0.50139(17) 0.5835(5) 0.031(2) Uani 1 1 d . . .
H165 H -0.0338 0.4858 0.5985 0.037 Uiso 1 1 calc R U .
C188 C 0.4184(6) 0.82212(17) 0.7152(5) 0.026(2) Uani 1 1 d . . .
H188 H 0.4451 0.8368 0.7087 0.031 Uiso 1 1 calc R U .
C190 C 0.3099(5) 0.80127(15) 0.7448(4) 0.0186(19) Uani 1 1 d . . .
C29 C 0.4086(6) 0.70849(17) 0.7258(5) 0.024(2) Uani 1 1 d . . .
C213 C 0.5298(7) 0.74920(19) 0.4173(5) 0.035(3) Uani 1 1 d . . .
H213 H 0.5395 0.7653 0.4036 0.042 Uiso 1 1 calc R U .
C227 C 0.8181(5) 0.65032(17) 1.0570(4) 0.024(2) Uani 1 1 d . . .
C203 C 0.7229(5) 0.65424(16) 0.4458(4) 0.0200(19) Uani 1 1 d . . .
C154 C -0.1163(6) 0.60660(17) 0.5406(5) 0.027(2) Uani 1 1 d . . .
C132 C -0.5129(9) 0.5064(2) -0.0935(5) 0.049(3) Uani 1 1 d . . .
H132 H -0.5080 0.4900 -0.1081 0.059 Uiso 1 1 calc R U .
C162 C 0.0126(6) 0.54616(17) 0.5418(5) 0.026(2) Uani 1 1 d . . .
H162 H 0.0249 0.5618 0.5269 0.031 Uiso 1 1 calc R U .
C7 C -0.3667(6) 0.57074(15) 0.3207(4) 0.022(2) Uani 1 1 d . . .
C9 C 0.1167(7) 0.54008(17) 0.2779(6) 0.032(2) Uani 1 1 d . . .
C1 C 0.5423(6) 0.60544(16) 0.2240(5) 0.024(2) Uani 1 1 d . . .
C131 C -0.4410(7) 0.51874(19) -0.0485(5) 0.035(3) Uani 1 1 d . . .
C215 C 0.6834(6) 0.74444(17) 0.4900(5) 0.029(2) Uani 1 1 d . . .
C214 C 0.5973(6) 0.73511(17) 0.4613(5) 0.029(2) Uani 1 1 d . . .
C189 C 0.3488(5) 0.82307(15) 0.7367(4) 0.0184(19) Uani 1 1 d . . .
H189 H 0.3277 0.8384 0.7457 0.022 Uiso 1 1 calc R U .
C159 C -0.2991(6) 0.5701(2) 0.5379(5) 0.038(3) Uani 1 1 d . . .
H159 H -0.3248 0.5552 0.5167 0.045 Uiso 1 1 calc R U .
C3 C 0.5429(6) 0.52812(18) 0.2602(5) 0.034(2) Uani 1 1 d . . .
C210 C 0.5042(5) 0.70371(19) 0.4615(5) 0.028(2) Uani 1 1 d . . .
H210 H 0.4945 0.6879 0.4770 0.033 Uiso 1 1 calc R U .
C150 C -0.0400(6) 0.60254(15) 0.4648(5) 0.025(2) Uani 1 1 d . . .
H150 H -0.0327 0.5953 0.4236 0.030 Uiso 1 1 calc R U .
C231 C 0.7210(6) 0.6813(2) 1.0425(5) 0.036(3) Uani 1 1 d . . .
H231 H 0.7008 0.6970 1.0240 0.044 Uiso 1 1 calc R U .
C143 C -0.3588(7) 0.60628(19) -0.0397(5) 0.037(3) Uani 1 1 d . . .
C155 C -0.1935(6) 0.59891(18) 0.5551(5) 0.029(2) Uani 1 1 d . . .
C103 C 0.4319(6) 0.45127(18) 0.2005(5) 0.033(2) Uani 1 1 d . . .
H103 H 0.4804 0.4527 0.1870 0.040 Uiso 1 1 calc R U .
C22 C 0.1037(6) 0.67572(18) 0.8725(5) 0.027(2) Uani 1 1 d . . .
C171 C -0.3056(6) 0.51676(18) 0.4331(5) 0.030(2) Uani 1 1 d . . .
H171 H -0.3419 0.5274 0.3984 0.036 Uiso 1 1 calc R U .
C207 C 0.8222(6) 0.6849(2) 0.4651(5) 0.032(2) Uani 1 1 d . . .
H207 H 0.8437 0.7003 0.4858 0.038 Uiso 1 1 calc R U .
C193 C 0.1144(6) 0.81899(17) 0.7853(6) 0.032(2) Uani 1 1 d . . .
H193 H 0.0794 0.8327 0.7837 0.039 Uiso 1 1 calc R U .
C186 C 0.4084(6) 0.77854(16) 0.7148(5) 0.027(2) Uani 1 1 d . . .
H186 H 0.4304 0.7630 0.7088 0.032 Uiso 1 1 calc R U .
C151 C 0.0195(6) 0.61955(17) 0.5041(5) 0.031(2) Uani 1 1 d . . .
H151 H 0.0663 0.6237 0.4902 0.037 Uiso 1 1 calc R U .
C223 C 1.0237(6) 0.62472(19) 1.0019(5) 0.038(3) Uani 1 1 d . . .
H223 H 1.0681 0.6193 0.9867 0.045 Uiso 1 1 calc R U .
C170 C -0.3386(7) 0.4959(2) 0.4500(6) 0.039(3) Uani 1 1 d . . .
H170 H -0.3957 0.4918 0.4270 0.046 Uiso 1 1 calc R U .
C200 C 0.5252(7) 0.62056(18) 0.4353(6) 0.043(3) Uani 1 1 d . . .
H200 H 0.4883 0.6085 0.4071 0.052 Uiso 1 1 calc R U .
C122 C 0.0692(7) 0.66275(19) 0.3697(5) 0.036(2) Uani 1 1 d . . .
H122 H 0.0304 0.6567 0.3909 0.044 Uiso 1 1 calc R U .
C199 C 0.5108(6) 0.63086(17) 0.4952(5) 0.030(2) Uani 1 1 d . . .
H199 H 0.4641 0.6260 0.5082 0.036 Uiso 1 1 calc R U .
C225 C 0.9397(6) 0.62197(18) 1.0777(5) 0.034(2) Uani 1 1 d . . .
H225 H 0.9266 0.6142 1.1156 0.040 Uiso 1 1 calc R U .
C130 C -0.3570(7) 0.50721(18) -0.0200(5) 0.039(3) Uani 1 1 d . . .
C105 C 0.3317(6) 0.42723(16) 0.2342(5) 0.025(2) Uani 1 1 d . . .
H105 H 0.3121 0.4118 0.2445 0.030 Uiso 1 1 calc R U .
N11 N 0.1177(6) 0.57262(18) 0.4278(5) 0.044(2) Uani 1 1 d . . .
C238 C 0.8568(6) 0.74045(17) 1.0180(5) 0.031(2) Uani 1 1 d . . .
C107 C 0.2143(6) 0.44884(16) 0.2604(5) 0.024(2) Uani 1 1 d . . .
C104 C 0.4031(6) 0.42852(16) 0.2140(5) 0.025(2) Uani 1 1 d . . .
H104 H 0.4317 0.4140 0.2095 0.030 Uiso 1 1 calc R U .
C109 C 0.0988(6) 0.42948(16) 0.2847(5) 0.026(2) Uani 1 1 d . . .
H109 H 0.0671 0.4153 0.2864 0.032 Uiso 1 1 calc R U .
C147 C -0.4417(7) 0.60624(18) 0.0314(5) 0.035(3) Uani 1 1 d . . .
H147 H -0.4539 0.5995 0.0710 0.042 Uiso 1 1 calc R U .
O2 O 0.1593(6) 0.50503(17) 0.1409(5) 0.071(3) Uani 1 1 d . . .
C228 C 0.7792(6) 0.63656(19) 1.0964(5) 0.032(2) Uani 1 1 d . . .
H228 H 0.7999 0.6208 1.1146 0.039 Uiso 1 1 calc R U .
C111 C 0.1244(7) 0.47276(18) 0.2982(6) 0.040(3) Uani 1 1 d . . .
H111 H 0.1089 0.4884 0.3106 0.048 Uiso 1 1 calc R U .
C114 C 0.3521(7) 0.6725(2) 0.2375(6) 0.040(3) Uani 1 1 d . . .
H114 H 0.3849 0.6594 0.2298 0.048 Uiso 1 1 calc R U .
C168 C -0.2023(7) 0.48703(18) 0.5315(6) 0.035(2) Uani 1 1 d . . .
H168 H -0.1650 0.4765 0.5658 0.042 Uiso 1 1 calc R U .
C156 C -0.2272(7) 0.6129(2) 0.5991(5) 0.039(3) Uani 1 1 d . . .
H156 H -0.2004 0.6275 0.6214 0.047 Uiso 1 1 calc R U .
C118 C 0.2465(6) 0.68600(17) 0.2774(5) 0.027(2) Uani 1 1 d . . .
C13 C -0.0406(7) 0.52217(18) 0.2332(5) 0.037(3) Uani 1 1 d . . .
C239 C 0.9442(7) 0.73170(18) 1.0468(5) 0.035(3) Uani 1 1 d . . .
C224 C 1.0084(7) 0.6139(2) 1.0599(6) 0.041(3) Uani 1 1 d . . .
H224 H 1.0439 0.6014 1.0869 0.050 Uiso 1 1 calc R U .
C116 C 0.3231(6) 0.71561(18) 0.2303(6) 0.035(2) Uani 1 1 d . . .
H116 H 0.3326 0.7319 0.2177 0.042 Uiso 1 1 calc R U .
C121 C 0.0860(6) 0.68792(18) 0.3701(5) 0.035(2) Uani 1 1 d . . .
H121 H 0.0586 0.6992 0.3913 0.042 Uiso 1 1 calc R U .
C120 C 0.1431(7) 0.69613(18) 0.3391(6) 0.038(3) Uani 1 1 d . . .
H120 H 0.1555 0.7131 0.3391 0.045 Uiso 1 1 calc R U .
C240 C 1.0083(7) 0.7466(2) 1.0891(5) 0.040(3) Uani 1 1 d . . .
H240 H 0.9970 0.7627 1.1017 0.048 Uiso 1 1 calc R U .
C144 C -0.4055(8) 0.6260(2) -0.0796(6) 0.051(3) Uani 1 1 d . . .
H144 H -0.3914 0.6327 -0.1183 0.061 Uiso 1 1 calc R U .
C204 C 0.7612(7) 0.64057(19) 0.4067(5) 0.034(2) Uani 1 1 d . . .
H204 H 0.7395 0.6250 0.3878 0.041 Uiso 1 1 calc R U .
C192 C 0.1855(6) 0.82161(16) 0.7649(5) 0.024(2) Uani 1 1 d . . .
H192 H 0.2007 0.8371 0.7513 0.029 Uiso 1 1 calc R U .
C206 C 0.8640(6) 0.6723(2) 0.4248(5) 0.034(3) Uani 1 1 d . . .
H206 H 0.9124 0.6790 0.4181 0.041 Uiso 1 1 calc R U .
C110 C 0.0766(7) 0.45251(19) 0.3033(6) 0.041(3) Uani 1 1 d . . .
H110 H 0.0299 0.4543 0.3190 0.049 Uiso 1 1 calc R U .
C219 C 0.8166(7) 0.7386(2) 0.5715(6) 0.042(3) Uani 1 1 d . . .
H219 H 0.8555 0.7289 0.6070 0.051 Uiso 1 1 calc R U .
C169 C -0.2858(7) 0.4808(2) 0.5021(6) 0.040(3) Uani 1 1 d . . .
H169 H -0.3066 0.4665 0.5174 0.048 Uiso 1 1 calc R U .
C12 C 0.0117(8) 0.55481(18) 0.1470(6) 0.045(3) Uani 1 1 d . . .
O7 O 0.3208(5) 0.6214(2) 0.8608(6) 0.100(4) Uani 1 1 d . . .
C218 C 0.8420(9) 0.7616(2) 0.5526(7) 0.059(4) Uani 1 1 d . . .
H218 H 0.8972 0.7673 0.5759 0.071 Uiso 1 1 calc R U .
C230 C 0.6798(6) 0.6690(2) 1.0808(5) 0.042(3) Uani 1 1 d . . .
H230 H 0.6320 0.6760 1.0879 0.050 Uiso 1 1 calc R U .
C237 C 0.8286(9) 0.7626(2) 1.0404(6) 0.049(3) Uani 1 1 d . . .
H237 H 0.8661 0.7726 1.0760 0.059 Uiso 1 1 calc R U .
C126 C -0.2231(9) 0.5094(2) 0.0643(7) 0.065(4) Uani 1 1 d . . .
H126 H -0.1824 0.5179 0.1018 0.078 Uiso 1 1 calc R U .
C134 C -0.5941(8) 0.5411(3) -0.0955(7) 0.064(4) Uani 1 1 d . . .
H134 H -0.6459 0.5496 -0.1112 0.077 Uiso 1 1 calc R U .
C2 C 0.4176(6) 0.57601(19) 0.1302(5) 0.033(2) Uani 1 1 d . . .
C145 C -0.4725(8) 0.6355(2) -0.0624(6) 0.049(3) Uani 1 1 d . . .
H145 H -0.5053 0.6486 -0.0895 0.059 Uiso 1 1 calc R U .
C138 C -0.1979(8) 0.5627(3) -0.0391(6) 0.054(3) Uani 1 1 d . . .
H138 H -0.1819 0.5466 -0.0215 0.064 Uiso 1 1 calc R U .
C241 C 1.0894(8) 0.7373(2) 1.1126(5) 0.043(3) Uani 1 1 d . . .
H241 H 1.1342 0.7470 1.1425 0.051 Uiso 1 1 calc R U .
C129 C -0.3391(11) 0.4843(2) -0.0411(6) 0.072(5) Uani 1 1 d . . .
H129 H -0.3807 0.4753 -0.0765 0.086 Uiso 1 1 calc R U .
C135 C -0.5215(8) 0.5524(3) -0.0503(7) 0.057(4) Uani 1 1 d . . .
H135 H -0.5261 0.5685 -0.0341 0.069 Uiso 1 1 calc R U .
C176 C 0.1943(8) 0.5349(2) 0.7643(6) 0.047(3) Uani 1 1 d . . .
H176 H 0.1790 0.5184 0.7683 0.056 Uiso 1 1 calc R U .
C177 C 0.2589(8) 0.5395(2) 0.7370(7) 0.061(4) Uani 1 1 d . . .
H177 H 0.2914 0.5266 0.7275 0.073 Uiso 1 1 calc R U .
C216 C 0.7056(8) 0.7670(2) 0.4676(7) 0.050(3) Uani 1 1 d . . .
H216 H 0.6666 0.7763 0.4308 0.060 Uiso 1 1 calc R U .
C141 C -0.2417(8) 0.6083(2) -0.0916(6) 0.047(3) Uani 1 1 d . . .
H141 H -0.2598 0.6240 -0.1111 0.056 Uiso 1 1 calc R U .
C229 C 0.7079(7) 0.6466(2) 1.1086(6) 0.047(3) Uani 1 1 d . . .
H229 H 0.6804 0.6379 1.1357 0.056 Uiso 1 1 calc R U .
O8 O 0.2212(5) 0.6244(3) 0.6250(7) 0.126(6) Uani 1 1 d . . .
C242 C 1.1045(7) 0.7140(2) 1.0922(5) 0.041(3) Uani 1 1 d . . .
H242 H 1.1594 0.7074 1.1074 0.049 Uiso 1 1 calc R U .
C146 C -0.4900(7) 0.6255(2) -0.0044(6) 0.044(3) Uani 1 1 d . . .
H146 H -0.5341 0.6317 0.0100 0.053 Uiso 1 1 calc R U .
C140 C -0.1742(9) 0.5980(3) -0.1003(6) 0.060(4) Uani 1 1 d . . .
H140 H -0.1428 0.6068 -0.1239 0.072 Uiso 1 1 calc R U .
C179 C 0.3433(9) 0.5703(3) 0.6973(9) 0.081(5) Uani 1 1 d D . .
C217 C 0.7869(9) 0.7753(2) 0.5011(7) 0.065(4) Uani 1 1 d . . .
H217 H 0.8037 0.7906 0.4877 0.078 Uiso 1 1 calc R U .
C183 C 0.4174(8) 0.6032(2) 0.6548(10) 0.082(6) Uani 1 1 d . U .
H183 H 0.4228 0.6203 0.6479 0.098 Uiso 1 1 calc R U .
O22 O 0.0378(13) 0.7809(4) 0.6439(11) 0.088(6) Uani 0.5 1 d . U P
C128 C -0.2607(12) 0.4747(3) -0.0102(8) 0.091(6) Uani 1 1 d . . .
H128 H -0.2464 0.4594 -0.0263 0.110 Uiso 1 1 calc R U .
C127 C -0.2033(12) 0.4872(3) 0.0440(8) 0.100(7) Uani 1 1 d . . .
H127 H -0.1496 0.4804 0.0673 0.120 Uiso 1 1 calc R U .
C175 C 0.1482(12) 0.5546(3) 0.7873(16) 0.145(10) Uani 1 1 d . U .
H175 H 0.1065 0.5518 0.8086 0.174 Uiso 1 1 calc R U .
O11 O 0.2276(17) 0.6696(4) 0.0768(11) 0.103(8) Uani 0.5 1 d . . P
C178 C 0.2730(8) 0.5640(3) 0.7247(9) 0.120(8) Uani 1 1 d D U .
C174 C 0.1764(11) 0.5794(4) 0.7726(12) 0.112(7) Uani 1 1 d . U .
H174 H 0.1542 0.5935 0.7883 0.134 Uiso 1 1 calc R U .
C236 C 0.7454(9) 0.7693(2) 1.0096(7) 0.058(4) Uani 1 1 d . . .
H236 H 0.7261 0.7840 1.0242 0.069 Uiso 1 1 calc R U .
C182 C 0.4543(9) 0.5866(3) 0.6237(10) 0.085(5) Uani 1 1 d . . .
H182 H 0.4917 0.5917 0.5998 0.102 Uiso 1 1 calc R U .
C181 C 0.4344(10) 0.5610(3) 0.6281(11) 0.095(6) Uani 1 1 d D . .
H181 H 0.4585 0.5490 0.6064 0.114 Uiso 1 1 calc R U .
O28 O 0.2543(10) 0.6044(3) 0.9633(11) 0.175(8) Uani 1 1 d . . .
O12 O 0.2701(8) 0.6463(3) 0.0456(7) 0.044(4) Uani 0.5 1 d . . P
C14 C -0.0472(5) 0.59966(16) 0.2685(5) 0.023(2) Uani 1 1 d . . .
C167 C -0.1726(6) 0.50869(15) 0.5111(5) 0.023(2) Uani 1 1 d . . .
C195 C 0.1450(6) 0.77659(16) 0.8053(5) 0.029(2) Uani 1 1 d . . .
H195 H 0.1303 0.7610 0.8186 0.034 Uiso 1 1 calc R U .
C198 C 0.5668(5) 0.64828(17) 0.5349(5) 0.024(2) Uani 1 1 d . . .
H198 H 0.5585 0.6550 0.5763 0.028 Uiso 1 1 calc R U .
C21 C -0.0131(5) 0.72443(18) 0.7391(5) 0.024(2) Uani 1 1 d . . .
O3 O 0.3020(5) 0.62109(14) 0.3858(4) 0.051(2) Uani 1 1 d . . .
C222 C 0.9719(5) 0.64364(17) 0.9673(5) 0.025(2) Uani 1 1 d . . .
H222 H 0.9820 0.6511 0.9276 0.030 Uiso 1 1 calc R U .
N233 N 0.8022(5) 0.72630(14) 0.9679(4) 0.033(2) Uani 1 1 d . . .
N4 N 0.3281(5) 0.53159(15) 0.2166(4) 0.033(2) Uani 1 1 d . . .
C31 C 0.4444(6) 0.67957(17) 0.6314(5) 0.026(2) Uani 1 1 d . . .
C27 C 0.5684(5) 0.72483(19) 0.7637(5) 0.025(2) Uani 1 1 d . . .
C123 C 0.1091(6) 0.64713(16) 0.3387(5) 0.030(2) Uani 1 1 d . . .
H123 H 0.0977 0.6301 0.3390 0.037 Uiso 1 1 calc R U .
C108 C 0.1687(6) 0.42796(15) 0.2635(5) 0.024(2) Uani 1 1 d . . .
H108 H 0.1855 0.4125 0.2510 0.029 Uiso 1 1 calc R U .
C102 C 0.3869(6) 0.47200(17) 0.2074(5) 0.030(2) Uani 1 1 d . . .
H102 H 0.4056 0.4876 0.1980 0.036 Uiso 1 1 calc R U .
C164 C 0.0615(6) 0.50934(18) 0.6052(5) 0.032(2) Uani 1 1 d . . .
H164 H 0.1052 0.4991 0.6338 0.039 Uiso 1 1 calc R U .
C5 C 0.4945(6) 0.55862(17) 0.3521(5) 0.031(2) Uani 1 1 d . . .
C32 C 0.5658(6) 0.64795(19) 0.7266(5) 0.030(2) Uani 1 1 d . . .
N137 N -0.2650(5) 0.57287(16) -0.0285(4) 0.034(2) Uani 1 1 d . . .
C153 C -0.0591(7) 0.62383(19) 0.5807(6) 0.039(3) Uani 1 1 d . . .
H153 H -0.0677 0.6313 0.6210 0.047 Uiso 1 1 calc R U .
C26 C 0.6556(6) 0.68121(17) 0.8246(5) 0.024(2) Uani 1 1 d . . .
C28 C 0.5145(6) 0.69370(18) 0.8543(5) 0.028(2) Uani 1 1 d . . .
C152 C 0.0084(7) 0.63004(19) 0.5631(6) 0.041(3) Uani 1 1 d . . .
H152 H 0.0477 0.6415 0.5913 0.049 Uiso 1 1 calc R U .
N9 N 0.1793(6) 0.52925(15) 0.2871(5) 0.041(2) Uani 1 1 d . . .
C158 C -0.3356(7) 0.5831(2) 0.5793(6) 0.043(3) Uani 1 1 d . . .
H158 H -0.3845 0.5773 0.5871 0.052 Uiso 1 1 calc R U .
C243 C 1.0364(6) 0.70035(19) 1.0485(5) 0.034(2) Uani 1 1 d . . .
H243 H 1.0463 0.6843 1.0342 0.041 Uiso 1 1 calc R U .
C194 C 0.0955(6) 0.79653(17) 0.8076(6) 0.032(2) Uani 1 1 d . . .
H194 H 0.0495 0.7947 0.8241 0.038 Uiso 1 1 calc R U .
C163 C 0.0789(6) 0.53249(18) 0.5847(5) 0.032(2) Uani 1 1 d . . .
H163 H 0.1343 0.5387 0.5996 0.038 Uiso 1 1 calc R U .
C142 C -0.2858(7) 0.5956(2) -0.0532(5) 0.040(3) Uani 1 1 d . . .
C234 C 0.7210(7) 0.7333(2) 0.9384(6) 0.044(3) Uani 1 1 d . . .
H234 H 0.6837 0.7232 0.9029 0.053 Uiso 1 1 calc R U .
C16 C -0.1338(6) 0.56424(17) 0.1749(5) 0.027(2) Uani 1 1 d . . .
C119 C 0.1825(6) 0.67917(15) 0.3078(5) 0.026(2) Uani 1 1 d . . .
C205 C 0.8328(7) 0.6501(2) 0.3956(5) 0.038(3) Uani 1 1 d . . .
H205 H 0.8594 0.6412 0.3680 0.046 Uiso 1 1 calc R U .
C157 C -0.2987(7) 0.6050(2) 0.6091(5) 0.038(3) Uani 1 1 d . . .
H157 H -0.3234 0.6146 0.6366 0.046 Uiso 1 1 calc R U .
C211 C 0.4366(6) 0.7171(2) 0.4186(5) 0.035(2) Uani 1 1 d . . .
H211 H 0.3815 0.7107 0.4059 0.042 Uiso 1 1 calc R U .
C117 C 0.2591(7) 0.7108(2) 0.2605(5) 0.042(3) Uani 1 1 d . . .
H117 H 0.2262 0.7237 0.2691 0.051 Uiso 1 1 calc R U .
C212 C 0.4511(7) 0.73989(19) 0.3945(5) 0.036(3) Uani 1 1 d . . .
H212 H 0.4065 0.7490 0.3623 0.043 Uiso 1 1 calc R U .
C133 C -0.5881(9) 0.5176(3) -0.1161(7) 0.061(4) Uani 1 1 d . . .
H133 H -0.6361 0.5091 -0.1458 0.073 Uiso 1 1 calc R U .
C115 C 0.3700(7) 0.6969(2) 0.2196(6) 0.044(3) Uani 1 1 d . . .
H115 H 0.4137 0.6999 0.2007 0.053 Uiso 1 1 calc R U .
C235 C 0.6908(8) 0.7549(2) 0.9585(6) 0.049(3) Uani 1 1 d . . .
H235 H 0.6339 0.7595 0.9373 0.059 Uiso 1 1 calc R U .
N184 N 0.3616(7) 0.5931(3) 0.7064(12) 0.139(8) Uani 1 1 d . U .
C139 C -0.1504(8) 0.5748(3) -0.0751(6) 0.054(4) Uani 1 1 d . . .
H139 H -0.1033 0.5672 -0.0817 0.065 Uiso 1 1 calc R U .
O19 O 0.0653(9) 0.7717(3) 0.5341(9) 0.050(4) Uani 0.5 1 d . . P
O26 O 0.088(4) 0.5534(8) -0.005(5) 0.41(6) Uani 0.5 1 d . . P
O29 O -0.0407(15) 0.5202(3) -0.0288(10) 0.193(9) Uani 1 1 d . . .
O31 O -0.0158(15) 0.8058(4) 0.5502(11) 0.098(8) Uani 0.5 1 d . . P
N173 N 0.2313(14) 0.5828(3) 0.7385(9) 0.128(7) Uani 1 1 d . . .
C180 C 0.3802(9) 0.5539(3) 0.6638(8) 0.086(5) Uani 1 1 d D U .
H180 H 0.3681 0.5369 0.6654 0.104 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'
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
C8 Nb1 C6 141.3(3) 1_655 .
C8 Nb1 C5 141.8(3) 1_655 .
C6 Nb1 C5 75.3(3) . .
C8 Nb1 C4 116.3(3) 1_655 .
C6 Nb1 C4 76.8(3) . .
C5 Nb1 C4 75.0(3) . .
C8 Nb1 C2 73.5(3) 1_655 .
C6 Nb1 C2 76.5(4) . .
C5 Nb1 C2 141.6(4) . .
C4 Nb1 C2 73.5(4) . .
C8 Nb1 C1 76.3(3) 1_655 .
C6 Nb1 C1 73.6(3) . .
C5 Nb1 C1 118.5(3) . .
C4 Nb1 C1 142.1(3) . .
C2 Nb1 C1 77.0(3) . .
C8 Nb1 C3 73.3(3) 1_655 .
C6 Nb1 C3 142.8(4) . .
C5 Nb1 C3 76.3(4) . .
C4 Nb1 C3 72.9(4) . .
C2 Nb1 C3 113.9(4) . .
C1 Nb1 C3 142.4(4) . .
C8 Nb1 C7 77.3(3) 1_655 1_655
C6 Nb1 C7 116.9(3) . 1_655
C5 Nb1 C7 73.7(3) . 1_655
C4 Nb1 C7 140.7(3) . 1_655
C2 Nb1 C7 143.5(4) . 1_655
C1 Nb1 C7 75.3(3) . 1_655
C3 Nb1 C7 77.0(3) . 1_655
C19 Nb4 C22 141.3(3) . .
C19 Nb4 C21 76.8(3) . .
C22 Nb4 C21 114.4(3) . .
C19 Nb4 C23 143.7(3) . 1_455
C22 Nb4 C23 73.0(3) . 1_455
C21 Nb4 C23 76.0(3) . 1_455
C19 Nb4 C17 115.1(4) . .
C22 Nb4 C17 78.2(3) . .
C21 Nb4 C17 144.4(3) . .
C23 Nb4 C17 76.6(3) 1_455 .
C19 Nb4 C20 75.8(3) . .
C22 Nb4 C20 73.3(3) . .
C21 Nb4 C20 72.5(3) . .
C23 Nb4 C20 117.6(3) 1_455 .
C17 Nb4 C20 141.6(3) . .
C19 Nb4 C24 74.2(3) . 1_455
C22 Nb4 C24 143.1(3) . 1_455
C21 Nb4 C24 76.9(3) . 1_455
C23 Nb4 C24 76.5(3) 1_455 1_455
C17 Nb4 C24 74.9(3) . 1_455
C20 Nb4 C24 141.0(3) . 1_455
C19 Nb4 C18 74.3(3) . .
C22 Nb4 C18 75.7(3) . .
C21 Nb4 C18 140.9(3) . .
C23 Nb4 C18 140.0(3) 1_455 .
C17 Nb4 C18 73.2(3) . .
C20 Nb4 C18 75.1(3) . .
C24 Nb4 C18 118.8(3) 1_455 .
C15 Nb2 C10 138.7(3) . .
C15 Nb2 C9 119.6(3) . .
C10 Nb2 C9 72.9(3) . .
C15 Nb2 C12 144.5(4) . .
C10 Nb2 C12 74.9(4) . .
C9 Nb2 C12 74.7(4) . .
C15 Nb2 C14 75.9(3) . .
C10 Nb2 C14 73.6(3) . .
C9 Nb2 C14 141.0(3) . .
C12 Nb2 C14 114.7(3) . .
C15 Nb2 C13 76.8(4) . .
C10 Nb2 C13 140.9(4) . .
C9 Nb2 C13 73.7(4) . .
C12 Nb2 C13 77.1(4) . .
C14 Nb2 C13 144.2(4) . .
C15 Nb2 C11 72.8(4) . .
C10 Nb2 C11 74.9(4) . .
C9 Nb2 C11 72.8(4) . .
C12 Nb2 C11 140.7(4) . .
C14 Nb2 C11 79.6(3) . .
C13 Nb2 C11 113.5(4) . .
C15 Nb2 C16 75.7(3) . .
C10 Nb2 C16 120.7(3) . .
C9 Nb2 C16 141.5(4) . .
C12 Nb2 C16 75.1(4) . .
C14 Nb2 C16 74.5(3) . .
C13 Nb2 C16 76.6(4) . .
C11 Nb2 C16 143.1(4) . .
C32 Nb3 C27 142.3(3) . .
C32 Nb3 C31 79.0(3) . .
C27 Nb3 C31 110.8(3) . .
C32 Nb3 C30 73.6(3) . .
C27 Nb3 C30 143.4(3) . .
C31 Nb3 C30 76.3(3) . .
C32 Nb3 C28 118.0(3) . .
C27 Nb3 C28 78.1(3) . .
C31 Nb3 C28 140.9(3) . .
C30 Nb3 C28 75.8(3) . .
C32 Nb3 C29 141.1(3) . .
C27 Nb3 C29 74.2(3) . .
C31 Nb3 C29 72.7(3) . .
C30 Nb3 C29 74.2(3) . .
C28 Nb3 C29 73.7(3) . .
C32 Nb3 C25 75.6(3) . .
C27 Nb3 C25 73.1(3) . .
C31 Nb3 C25 73.1(3) . .
C30 Nb3 C25 139.9(3) . .
C28 Nb3 C25 142.7(3) . .
C29 Nb3 C25 119.1(3) . .
C32 Nb3 C26 74.2(3) . .
C27 Nb3 C26 78.4(3) . .
C31 Nb3 C26 143.5(3) . .
C30 Nb3 C26 118.1(3) . .
C28 Nb3 C26 74.8(3) . .
C29 Nb3 C26 141.7(3) . .
C25 Nb3 C26 76.5(3) . .
N25 Mn8 N24 90.9(3) . .
N25 Mn8 N220 105.6(3) . .
N24 Mn8 N220 93.6(3) . .
N25 Mn8 N197 92.5(3) . .
N24 Mn8 N197 108.6(3) . .
N220 Mn8 N197 151.2(3) . .
N25 Mn8 N208 162.6(3) . .
N24 Mn8 N208 85.9(3) . .
N220 Mn8 N208 91.7(3) . .
N197 Mn8 N208 72.4(3) . .
N25 Mn8 N209 87.8(3) . .
N24 Mn8 N209 163.9(3) . .
N220 Mn8 N209 71.4(3) . .
N197 Mn8 N209 87.5(3) . .
N208 Mn8 N209 99.9(3) . .
N29 Mn5 N20 97.5(3) . .
N29 Mn5 O5 87.2(3) . .
N20 Mn5 O5 93.2(3) . .
N29 Mn5 N196 166.0(3) . .
N20 Mn5 N196 95.5(3) . .
O5 Mn5 N196 97.4(3) . .
N29 Mn5 N185 93.9(3) . .
N20 Mn5 N185 168.6(3) . .
O5 Mn5 N185 89.0(3) . .
N196 Mn5 N185 73.0(3) . .
N29 Mn5 O6 88.8(3) . .
N20 Mn5 O6 84.4(3) . .
O5 Mn5 O6 175.0(3) . .
N196 Mn5 O6 87.2(3) . .
N185 Mn5 O6 94.2(3) . .
N15 Mn3 N7 91.7(3) . .
N15 Mn3 N172 105.0(3) . .
N7 Mn3 N172 94.0(3) . .
N15 Mn3 N149 94.0(3) . .
N7 Mn3 N149 107.2(3) . .
N172 Mn3 N149 151.2(3) . .
N15 Mn3 N160 165.5(3) . .
N7 Mn3 N160 86.9(3) . .
N172 Mn3 N160 89.5(3) . .
N149 Mn3 N160 72.7(3) . .
N15 Mn3 N161 87.2(3) . .
N7 Mn3 N161 164.5(3) . .
N172 Mn3 N161 71.5(3) . .
N149 Mn3 N161 88.3(3) . .
N160 Mn3 N161 98.0(3) . .
N23 Mn7 N26 92.3(3) . .
N23 Mn7 N233 107.0(3) . .
N26 Mn7 N233 92.8(3) . .
N23 Mn7 N221 93.4(3) . .
N26 Mn7 N221 106.5(3) . .
N233 Mn7 N221 151.4(3) . .
N23 Mn7 N244 87.5(3) . .
N26 Mn7 N244 163.7(3) . .
N233 Mn7 N244 71.7(3) . .
N221 Mn7 N244 89.8(3) . .
N23 Mn7 N232 163.5(3) . .
N26 Mn7 N232 86.0(3) . .
N233 Mn7 N232 89.5(3) . .
N221 Mn7 N232 71.6(3) . .
N244 Mn7 N232 98.7(3) . .
N8 Mn4 N16 92.2(3) . .
N8 Mn4 N125 105.8(3) . .
N16 Mn4 N125 93.0(3) . .
N8 Mn4 N148 92.1(3) . .
N16 Mn4 N148 107.3(3) . .
N125 Mn4 N148 152.5(3) . .
N8 Mn4 N137 162.6(3) . .
N16 Mn4 N137 85.6(3) . .
N125 Mn4 N137 91.5(3) . .
N148 Mn4 N137 72.2(3) . .
N8 Mn4 N136 88.2(3) . .
N16 Mn4 N136 164.8(3) . .
N125 Mn4 N136 72.3(3) . .
N148 Mn4 N136 87.9(3) . .
N137 Mn4 N136 98.4(3) . .
N9 Mn2 N4 97.5(3) . .
N9 Mn2 O2 89.2(4) . .
N4 Mn2 O2 89.8(3) . .
N9 Mn2 N101 164.6(3) . .
N4 Mn2 N101 97.6(3) . .
O2 Mn2 N101 93.7(3) . .
N9 Mn2 N112 91.5(3) . .
N4 Mn2 N112 170.9(3) . .
O2 Mn2 N112 89.3(3) . .
N101 Mn2 N112 73.4(3) . .
N9 Mn2 O1 92.3(3) . .
N4 Mn2 O1 83.7(3) . .
O2 Mn2 O1 173.5(3) . .
N101 Mn2 O1 86.5(3) . .
N112 Mn2 O1 97.0(3) . .
N10 Mn1 N6 101.2(3) . .
N10 Mn1 O4 83.1(3) . .
N6 Mn1 O4 89.0(3) . .
N10 Mn1 O3 94.0(3) . .
N6 Mn1 O3 83.9(3) . .
O4 Mn1 O3 171.7(3) . .
N10 Mn1 N113 153.4(3) . .
N6 Mn1 N113 101.6(3) . .
O4 Mn1 N113 83.7(3) . .
O3 Mn1 N113 101.9(3) . .
N10 Mn1 N124 88.7(3) . .
N6 Mn1 N124 163.4(3) . .
O4 Mn1 N124 105.5(3) . .
O3 Mn1 N124 82.1(3) . .
N113 Mn1 N124 72.8(3) . .
N173 Mn6 N30 150.6(6) . .
N173 Mn6 N18 108.5(6) . .
N30 Mn6 N18 100.7(3) . .
N173 Mn6 O7 94.3(6) . .
N30 Mn6 O7 82.7(3) . .
N18 Mn6 O7 89.8(4) . .
N173 Mn6 O8 93.1(6) . .
N30 Mn6 O8 93.0(4) . .
N18 Mn6 O8 83.5(3) . .
O7 Mn6 O8 171.3(5) . .
N173 Mn6 N184 69.0(7) . .
N30 Mn6 N184 83.9(4) . .
N18 Mn6 N184 162.7(6) . .
O7 Mn6 N184 107.3(6) . .
O8 Mn6 N184 79.7(6) . .
C202 N197 C198 119.0(8) . .
C202 N197 Mn8 116.7(6) . .
C198 N197 Mn8 122.5(6) . .
C20 N20 Mn5 154.1(7) . .
C150 N149 C154 117.6(8) . .
C150 N149 Mn3 122.9(6) . .
C154 N149 Mn3 116.8(6) . .
C6 N6 Mn1 172.7(8) . .
C207 N208 C203 118.9(8) . .
C207 N208 Mn8 123.4(6) . .
C203 N208 Mn8 116.5(6) . .
C25 N25 Mn8 164.6(7) . .
C23 N23 Mn7 167.2(7) . .
C222 N221 C226 118.7(8) . .
C222 N221 Mn7 123.0(6) . .
C226 N221 Mn7 117.1(6) . .
C10 N10 Mn1 167.6(8) . .
C7 N7 Mn3 163.3(7) . .
C162 N161 C166 116.5(8) . .
C162 N161 Mn3 126.1(6) . .
C166 N161 Mn3 117.2(6) . .
C102 N101 C106 119.2(8) . .
C102 N101 Mn2 123.3(6) . .
C106 N101 Mn2 117.3(6) . .
C186 N185 C190 118.8(7) . .
C186 N185 Mn5 123.8(6) . .
C190 N185 Mn5 117.2(6) . .
C195 N196 C191 118.4(7) . .
C195 N196 Mn5 123.1(6) . .
C191 N196 Mn5 117.1(5) . .
C227 N232 C231 117.8(8) . .
C227 N232 Mn7 116.5(6) . .
C231 N232 Mn7 124.7(7) . .
C159 N160 C155 118.2(8) . .
C159 N160 Mn3 125.1(7) . .
C155 N160 Mn3 115.3(6) . .
C24 N24 Mn8 169.1(8) . .
C167 N172 C171 118.9(8) . .
C167 N172 Mn3 118.6(6) . .
C171 N172 Mn3 122.1(6) . .
C243 N244 C239 118.1(8) . .
C243 N244 Mn7 124.6(6) . .
C239 N244 Mn7 117.2(7) . .
C15 N15 Mn3 165.5(7) . .
C210 N209 C214 118.7(8) . .
C210 N209 Mn8 125.6(6) . .
C214 N209 Mn8 115.6(6) . .
C8 N8 Mn4 169.0(7) . .
C30 N30 Mn6 174.1(8) . .
C29 N29 Mn5 152.2(7) . .
C18 N18 Mn6 174.1(8) . .
C114 N113 C118 119.3(9) . .
C114 N113 Mn1 122.4(7) . .
C118 N113 Mn1 117.4(6) . .
N8 C8 Nb1 176.9(8) . 1_455
N30 C30 Nb3 175.2(8) . .
N15 C15 Nb2 173.7(8) . .
C135 N136 C131 118.4(9) . .
C135 N136 Mn4 125.4(7) . .
C131 N136 Mn4 115.9(7) . .
N25 C25 Nb3 177.4(8) . .
N24 C24 Nb4 175.5(8) . 1_655
C188 C187 C186 118.2(8) . .
C188 C187 H187 120.9 . .
C186 C187 H187 120.9 . .
N11 C11 Nb2 177.9(9) . .
C126 N125 C130 118.4(10) . .
C126 N125 Mn4 123.4(8) . .
C130 N125 Mn4 117.5(7) . .
N23 C23 Nb4 175.1(8) . 1_655
N197 C202 C201 120.9(9) . .
N197 C202 C203 116.2(7) . .
C201 C202 C203 122.9(8) . .
C219 N220 C215 118.9(8) . .
C219 N220 Mn8 121.7(7) . .
C215 N220 Mn8 119.0(6) . .
C147 N148 C143 118.9(9) . .
C147 N148 Mn4 123.0(6) . .
C143 N148 Mn4 116.4(7) . .
C111 N112 C107 118.8(8) . .
C111 N112 Mn2 123.9(6) . .
C107 N112 Mn2 116.6(6) . .
C26 N26 Mn7 164.1(7) . .
N161 C166 C165 121.8(8) . .
N161 C166 C167 115.2(7) . .
C165 C166 C167 123.0(8) . .
N4 C4 Nb1 174.5(8) . .
N221 C226 C225 120.4(9) . .
N221 C226 C227 116.8(8) . .
C225 C226 C227 122.8(9) . .
N18 C18 Nb4 178.7(9) . .
C16 N16 Mn4 170.2(8) . .
N20 C20 Nb4 177.1(8) . .
N10 C10 Nb2 175.4(8) . .
C123 N124 C119 119.0(8) . .
C123 N124 Mn1 124.7(6) . .
C119 N124 Mn1 115.5(6) . .
N196 C191 C192 121.8(8) . .
N196 C191 C190 115.5(7) . .
C192 C191 C190 122.7(8) . .
N17 C17 Nb4 177.5(10) . .
N6 C6 Nb1 177.2(8) . .
N19 C19 Nb4 177.1(9) . .
C200 C201 C202 120.1(9) . .
C200 C201 H201 119.9 . .
C202 C201 H201 119.9 . .
N101 C106 C105 121.1(9) . .
N101 C106 C107 116.1(7) . .
C105 C106 C107 122.7(8) . .
C164 C165 C166 119.7(9) . .
C164 C165 H165 120.1 . .
C166 C165 H165 120.1 . .
C187 C188 C189 119.3(8) . .
C187 C188 H188 120.3 . .
C189 C188 H188 120.3 . .
N185 C190 C189 121.5(8) . .
N185 C190 C191 115.7(7) . .
C189 C190 C191 122.8(7) . .
N29 C29 Nb3 176.2(8) . .
C212 C213 C214 120.5(10) . .
C212 C213 H213 119.7 . .
C214 C213 H213 119.7 . .
N232 C227 C228 121.9(9) . .
N232 C227 C226 116.0(8) . .
C228 C227 C226 122.1(9) . .
N208 C203 C204 121.8(9) . .
N208 C203 C202 115.6(7) . .
C204 C203 C202 122.6(8) . .
N149 C154 C153 120.8(9) . .
N149 C154 C155 114.4(8) . .
C153 C154 C155 124.8(9) . .
C133 C132 C131 121.0(12) . .
C133 C132 H132 119.5 . .
C131 C132 H132 119.5 . .
N161 C162 C163 125.4(9) . .
N161 C162 H162 117.3 . .
C163 C162 H162 117.3 . .
N7 C7 Nb1 176.6(8) . 1_455
N9 C9 Nb2 176.6(9) . .
N1 C1 Nb1 177.4(8) . .
N136 C131 C132 119.7(11) . .
N136 C131 C130 116.7(9) . .
C132 C131 C130 123.6(10) . .
N220 C215 C216 122.6(10) . .
N220 C215 C214 116.1(8) . .
C216 C215 C214 121.3(10) . .
N209 C214 C213 119.8(9) . .
N209 C214 C215 116.9(8) . .
C213 C214 C215 123.2(9) . .
C188 C189 C190 119.3(8) . .
C188 C189 H189 120.3 . .
C190 C189 H189 120.3 . .
N160 C159 C158 123.4(11) . .
N160 C159 H159 118.3 . .
C158 C159 H159 118.3 . .
N3 C3 Nb1 178.5(10) . .
N209 C210 C211 123.0(10) . .
N209 C210 H210 118.5 . .
C211 C210 H210 118.5 . .
N149 C150 C151 123.4(9) . .
N149 C150 H150 118.3 . .
C151 C150 H150 118.3 . .
N232 C231 C230 123.7(10) . .
N232 C231 H231 118.1 . .
C230 C231 H231 118.1 . .
N148 C143 C144 120.3(11) . .
N148 C143 C142 116.4(9) . .
C144 C143 C142 123.3(10) . .
N160 C155 C156 120.8(10) . .
N160 C155 C154 117.2(8) . .
C156 C155 C154 122.0(9) . .
C104 C103 C102 117.6(9) . .
C104 C103 H103 121.2 . .
C102 C103 H103 121.2 . .
N22 C22 Nb4 177.7(9) . .
N172 C171 C170 124.4(9) . .
N172 C171 H171 117.8 . .
C170 C171 H171 117.8 . .
N208 C207 C206 122.8(10) . .
N208 C207 H207 118.6 . .
C206 C207 H207 118.6 . .
C194 C193 C192 119.9(8) . .
C194 C193 H193 120.1 . .
C192 C193 H193 120.1 . .
N185 C186 C187 122.8(8) . .
N185 C186 H186 118.6 . .
C187 C186 H186 118.6 . .
C152 C151 C150 118.0(10) . .
C152 C151 H151 121.0 . .
C150 C151 H151 121.0 . .
C222 C223 C224 117.6(10) . .
C222 C223 H223 121.2 . .
C224 C223 H223 121.2 . .
C171 C170 C169 117.5(10) . .
C171 C170 H170 121.3 . .
C169 C170 H170 121.3 . .
C201 C200 C199 119.4(9) . .
C201 C200 H200 120.3 . .
C199 C200 H200 120.3 . .
C123 C122 C121 119.0(10) . .
C123 C122 H122 120.5 . .
C121 C122 H122 120.5 . .
C198 C199 C200 118.2(9) . .
C198 C199 H199 120.9 . .
C200 C199 H199 120.9 . .
C226 C225 C224 120.5(9) . .
C226 C225 H225 119.7 . .
C224 C225 H225 119.7 . .
N125 C130 C129 120.3(12) . .
N125 C130 C131 116.3(9) . .
C129 C130 C131 123.2(11) . .
C106 C105 C104 119.3(8) . .
C106 C105 H105 120.3 . .
C104 C105 H105 120.3 . .
N233 C238 C237 119.6(10) . .
N233 C238 C239 116.9(8) . .
C237 C238 C239 123.6(10) . .
N112 C107 C108 120.7(8) . .
N112 C107 C106 115.6(7) . .
C108 C107 C106 123.7(7) . .
C103 C104 C105 119.6(8) . .
C103 C104 H104 120.2 . .
C105 C104 H104 120.2 . .
C108 C109 C110 117.9(9) . .
C108 C109 H109 121.1 . .
C110 C109 H109 121.1 . .
N148 C147 C146 124.4(10) . .
N148 C147 H147 117.8 . .
C146 C147 H147 117.8 . .
C227 C228 C229 118.5(10) . .
C227 C228 H228 120.8 . .
C229 C228 H228 120.8 . .
N112 C111 C110 123.3(9) . .
N112 C111 H111 118.3 . .
C110 C111 H111 118.3 . .
N113 C114 C115 123.5(10) . .
N113 C114 H114 118.3 . .
C115 C114 H114 118.3 . .
C169 C168 C167 120.3(9) . .
C169 C168 H168 119.9 . .
C167 C168 H168 119.9 . .
C157 C156 C155 118.9(11) . .
C157 C156 H156 120.5 . .
C155 C156 H156 120.5 . .
N113 C118 C117 121.2(9) . .
N113 C118 C119 116.8(8) . .
C117 C118 C119 122.0(9) . .
N13 C13 Nb2 174.8(11) . .
N244 C239 C240 122.8(11) . .
N244 C239 C238 115.5(8) . .
C240 C239 C238 121.7(10) . .
C223 C224 C225 118.5(9) . .
C223 C224 H224 120.7 . .
C225 C224 H224 120.7 . .
C115 C116 C117 119.9(10) . .
C115 C116 H116 120.0 . .
C117 C116 H116 120.0 . .
C120 C121 C122 119.2(10) . .
C120 C121 H121 120.4 . .
C122 C121 H121 120.4 . .
C121 C120 C119 119.5(9) . .
C121 C120 H120 120.3 . .
C119 C120 H120 120.3 . .
C239 C240 C241 118.4(10) . .
C239 C240 H240 120.8 . .
C241 C240 H240 120.8 . .
C145 C144 C143 120.0(10) . .
C145 C144 H144 120.0 . .
C143 C144 H144 120.0 . .
C203 C204 C205 118.8(10) . .
C203 C204 H204 120.6 . .
C205 C204 H204 120.6 . .
C191 C192 C193 118.0(8) . .
C191 C192 H192 121.0 . .
C193 C192 H192 121.0 . .
C205 C206 C207 118.2(9) . .
C205 C206 H206 120.9 . .
C207 C206 H206 120.9 . .
C111 C110 C109 118.5(9) . .
C111 C110 H110 120.7 . .
C109 C110 H110 120.7 . .
N220 C219 C218 121.1(11) . .
N220 C219 H219 119.5 . .
C218 C219 H219 119.5 . .
C168 C169 C170 119.0(10) . .
C168 C169 H169 120.5 . .
C170 C169 H169 120.5 . .
N12 C12 Nb2 174.7(12) . .
C217 C218 C219 119.5(11) . .
C217 C218 H218 120.3 . .
C219 C218 H218 120.3 . .
C229 C230 C231 119.3(11) . .
C229 C230 H230 120.4 . .
C231 C230 H230 120.4 . .
C236 C237 C238 119.0(11) . .
C236 C237 H237 120.5 . .
C238 C237 H237 120.5 . .
N125 C126 C127 122.6(13) . .
N125 C126 H126 118.7 . .
C127 C126 H126 118.7 . .
C133 C134 C135 117.9(14) . .
C133 C134 H134 121.1 . .
C135 C134 H134 121.1 . .
N2 C2 Nb1 177.9(10) . .
C146 C145 C144 118.2(11) . .
C146 C145 H145 120.9 . .
C144 C145 H145 120.9 . .
N137 C138 C139 123.0(13) . .
N137 C138 H138 118.5 . .
C139 C138 H138 118.5 . .
C242 C241 C240 119.6(9) . .
C242 C241 H241 120.2 . .
C240 C241 H241 120.2 . .
C128 C129 C130 119.3(13) . .
C128 C129 H129 120.3 . .
C130 C129 H129 120.3 . .
N136 C135 C134 124.0(13) . .
N136 C135 H135 118.0 . .
C134 C135 H135 118.0 . .
C177 C176 C175 123.4(13) . .
C177 C176 H176 118.3 . .
C175 C176 H176 118.3 . .
C178 C177 C176 116.3(13) . .
C178 C177 H177 121.9 . .
C176 C177 H177 121.9 . .
C217 C216 C215 117.6(11) . .
C217 C216 H216 121.2 . .
C215 C216 H216 121.2 . .
C140 C141 C142 119.7(13) . .
C140 C141 H141 120.2 . .
C142 C141 H141 120.2 . .
C230 C229 C228 118.8(10) . .
C230 C229 H229 120.6 . .
C228 C229 H229 120.6 . .
C241 C242 C243 118.2(11) . .
C241 C242 H242 120.9 . .
C243 C242 H242 120.9 . .
C147 C146 C145 118.1(12) . .
C147 C146 H146 120.9 . .
C145 C146 H146 120.9 . .
C141 C140 C139 120.1(12) . .
C141 C140 H140 119.9 . .
C139 C140 H140 119.9 . .
N184 C179 C180 124.7(14) . .
N184 C179 C178 110.9(12) . .
C180 C179 C178 124.3(14) . .
C218 C217 C216 120.3(10) . .
C218 C217 H217 119.9 . .
C216 C217 H217 119.9 . .
C182 C183 N184 119.4(13) . .
C182 C183 H183 120.3 . .
N184 C183 H183 120.3 . .
C127 C128 C129 119.4(13) . .
C127 C128 H128 120.3 . .
C129 C128 H128 120.3 . .
C126 C127 C128 119.8(15) . .
C126 C127 H127 120.1 . .
C128 C127 H127 120.1 . .
C176 C175 C174 111.0(18) . .
C176 C175 H175 124.5 . .
C174 C175 H175 124.5 . .
N173 C178 C177 124.7(15) . .
N173 C178 C179 116.1(13) . .
C177 C178 C179 119.2(14) . .
N173 C174 C175 123(2) . .
N173 C174 H174 118.5 . .
C175 C174 H174 118.5 . .
C235 C236 C237 120.9(11) . .
C235 C236 H236 119.5 . .
C237 C236 H236 119.5 . .
C183 C182 C181 117.5(15) . .
C183 C182 H182 121.2 . .
C181 C182 H182 121.2 . .
C180 C181 C182 120.6(16) . .
C180 C181 H181 119.7 . .
C182 C181 H181 119.7 . .
N14 C14 Nb2 178.0(8) . .
N172 C167 C168 119.9(9) . .
N172 C167 C166 116.8(8) . .
C168 C167 C166 123.3(8) . .
N196 C195 C194 123.0(8) . .
N196 C195 H195 118.5 . .
C194 C195 H195 118.5 . .
N197 C198 C199 122.4(9) . .
N197 C198 H198 118.8 . .
C199 C198 H198 118.8 . .
N21 C21 Nb4 174.2(9) . .
N221 C222 C223 124.1(9) . .
N221 C222 H222 118.0 . .
C223 C222 H222 118.0 . .
C238 N233 C234 120.3(9) . .
C238 N233 Mn7 118.0(6) . .
C234 N233 Mn7 121.1(7) . .
C4 N4 Mn2 156.6(8) . .
N31 C31 Nb3 179.0(10) . .
N27 C27 Nb3 178.2(7) . .
N124 C123 C122 123.1(9) . .
N124 C123 H123 118.5 . .
C122 C123 H123 118.5 . .
C109 C108 C107 120.7(8) . .
C109 C108 H108 119.6 . .
C107 C108 H108 119.6 . .
N101 C102 C103 123.2(9) . .
N101 C102 H102 118.4 . .
C103 C102 H102 118.4 . .
C165 C164 C163 119.0(9) . .
C165 C164 H164 120.5 . .
C163 C164 H164 120.5 . .
N5 C5 Nb1 175.4(8) . .
N32 C32 Nb3 179.2(10) . .
C142 N137 C138 117.4(10) . .
C142 N137 Mn4 115.7(7) . .
C138 N137 Mn4 124.9(8) . .
C152 C153 C154 120.9(10) . .
C152 C153 H153 119.5 . .
C154 C153 H153 119.5 . .
N26 C26 Nb3 176.9(8) . .
N28 C28 Nb3 175.0(9) . .
C153 C152 C151 119.2(9) . .
C153 C152 H152 120.4 . .
C151 C152 H152 120.4 . .
C9 N9 Mn2 150.9(9) . .
C159 C158 C157 118.0(11) . .
C159 C158 H158 121.0 . .
C157 C158 H158 121.0 . .
N244 C243 C242 122.9(10) . .
N244 C243 H243 118.5 . .
C242 C243 H243 118.5 . .
C193 C194 C195 118.7(9) . .
C193 C194 H194 120.7 . .
C195 C194 H194 120.7 . .
C162 C163 C164 117.5(9) . .
C162 C163 H163 121.3 . .
C164 C163 H163 121.3 . .
N137 C142 C141 121.8(12) . .
N137 C142 C143 115.8(9) . .
C141 C142 C143 122.3(11) . .
N233 C234 C235 122.1(11) . .
N233 C234 H234 119.0 . .
C235 C234 H234 119.0 . .
N16 C16 Nb2 177.8(8) . .
N124 C119 C120 120.3(9) . .
N124 C119 C118 116.4(8) . .
C120 C119 C118 123.2(8) . .
C206 C205 C204 119.6(9) . .
C206 C205 H205 120.2 . .
C204 C205 H205 120.2 . .
C156 C157 C158 120.5(10) . .
C156 C157 H157 119.7 . .
C158 C157 H157 119.7 . .
C210 C211 C212 118.5(10) . .
C210 C211 H211 120.8 . .
C212 C211 H211 120.8 . .
C118 C117 C116 117.8(10) . .
C118 C117 H117 121.1 . .
C116 C117 H117 121.1 . .
C213 C212 C211 119.4(9) . .
C213 C212 H212 120.3 . .
C211 C212 H212 120.3 . .
C132 C133 C134 118.9(11) . .
C132 C133 H133 120.5 . .
C134 C133 H133 120.5 . .
C116 C115 C114 118.3(10) . .
C116 C115 H115 120.8 . .
C114 C115 H115 120.9 . .
C236 C235 C234 118.1(11) . .
C236 C235 H235 120.9 . .
C234 C235 H235 120.9 . .
C179 N184 C183 112.9(13) . .
C179 N184 Mn6 119.5(10) . .
C183 N184 Mn6 121.2(10) . .
C140 C139 C138 117.9(13) . .
C140 C139 H139 121.0 . .
C138 C139 H139 121.0 . .
C174 N173 C178 120.8(16) . .
C174 N173 Mn6 112.9(14) . .
C178 N173 Mn6 123.1(14) . .
C179 C180 C181 123.0(15) . .
C179 C180 H180 118.5 . .
C181 C180 H180 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 C8 2.238(10) 1_655
Nb1 C6 2.248(10) .
Nb1 C5 2.248(11) .
Nb1 C4 2.254(10) .
Nb1 C2 2.254(10) .
Nb1 C1 2.257(9) .
Nb1 C3 2.259(10) .
Nb1 C7 2.275(9) 1_655
Nb4 C19 2.249(9) .
Nb4 C22 2.262(9) .
Nb4 C21 2.263(10) .
Nb4 C23 2.267(10) 1_455
Nb4 C17 2.267(10) .
Nb4 C20 2.270(9) .
Nb4 C24 2.279(9) 1_455
Nb4 C18 2.280(11) .
Nb2 C15 2.238(11) .
Nb2 C10 2.241(10) .
Nb2 C9 2.248(11) .
Nb2 C12 2.251(11) .
Nb2 C14 2.253(9) .
Nb2 C13 2.256(10) .
Nb2 C11 2.269(11) .
Nb2 C16 2.273(10) .
Nb3 C32 2.247(10) .
Nb3 C27 2.248(11) .
Nb3 C31 2.249(10) .
Nb3 C30 2.250(11) .
Nb3 C28 2.250(9) .
Nb3 C29 2.252(9) .
Nb3 C25 2.252(9) .
Nb3 C26 2.259(9) .
Mn8 N25 2.161(8) .
Mn8 N24 2.230(7) .
Mn8 N220 2.261(8) .
Mn8 N197 2.276(7) .
Mn8 N208 2.288(7) .
Mn8 N209 2.339(7) .
Mn5 N29 2.178(8) .
Mn5 N20 2.197(8) .
Mn5 O5 2.225(7) .
Mn5 N196 2.232(7) .
Mn5 N185 2.255(7) .
Mn5 O6 2.255(8) .
Mn3 N15 2.173(8) .
Mn3 N7 2.208(8) .
Mn3 N172 2.260(7) .
Mn3 N149 2.280(7) .
Mn3 N160 2.296(8) .
Mn3 N161 2.315(7) .
Mn7 N23 2.193(8) .
Mn7 N26 2.203(8) .
Mn7 N233 2.258(8) .
Mn7 N221 2.269(7) .
Mn7 N244 2.310(8) .
Mn7 N232 2.318(8) .
Mn4 N8 2.178(9) .
Mn4 N16 2.214(9) .
Mn4 N125 2.245(9) .
Mn4 N148 2.261(8) .
Mn4 N137 2.305(8) .
Mn4 N136 2.349(8) .
Mn2 N9 2.176(9) .
Mn2 N4 2.179(9) .
Mn2 O2 2.232(9) .
Mn2 N101 2.232(7) .
Mn2 N112 2.260(8) .
Mn2 O1 2.294(8) .
Mn1 N10 2.185(9) .
Mn1 N6 2.186(9) .
Mn1 O4 2.218(7) .
Mn1 O3 2.220(7) .
Mn1 N113 2.236(8) .
Mn1 N124 2.301(8) .
Mn6 N173 2.139(14) .
Mn6 N30 2.172(9) .
Mn6 N18 2.186(9) .
Mn6 O7 2.207(12) .
Mn6 O8 2.211(13) .
Mn6 N184 2.374(12) .
N197 C202 1.341(11) .
N197 C198 1.352(11) .
N20 C20 1.138(11) .
N149 C150 1.332(12) .
N149 C154 1.356(11) .
N6 C6 1.174(12) .
N208 C207 1.329(12) .
N208 C203 1.358(11) .
N25 C25 1.151(11) .
N23 C23 1.156(12) .
N221 C222 1.344(12) .
N221 C226 1.351(12) .
N10 C10 1.165(12) .
N14 C14 1.160(11) .
N21 C21 1.158(12) .
N19 C19 1.147(12) .
N5 C5 1.167(13) .
N3 C3 1.163(12) .
N17 C17 1.144(13) .
N1 C1 1.151(12) .
N28 C28 1.130(12) .
N2 C2 1.146(13) .
N22 C22 1.153(12) .
N27 C27 1.163(12) .
N31 C31 1.148(12) .
N32 C32 1.145(13) .
N13 C13 1.150(13) .
N12 C12 1.158(15) .
N7 C7 1.161(11) .
N161 C162 1.341(12) .
N161 C166 1.360(11) .
N101 C102 1.332(12) .
N101 C106 1.366(11) .
N185 C186 1.345(12) .
N185 C190 1.345(11) .
N196 C195 1.345(12) .
N196 C191 1.361(11) .
N232 C227 1.342(12) .
N232 C231 1.358(12) .
N160 C159 1.347(13) .
N160 C155 1.361(13) .
N24 C24 1.144(11) .
N172 C167 1.342(11) .
N172 C171 1.346(12) .
N244 C243 1.344(13) .
N244 C239 1.352(12) .
N15 C15 1.168(12) .
N209 C210 1.347(12) .
N209 C214 1.363(12) .
N8 C8 1.157(12) .
N30 C30 1.159(12) .
N29 C29 1.158(11) .
N18 C18 1.140(12) .
N113 C114 1.311(13) .
N113 C118 1.364(12) .
C8 Nb1 2.238(10) 1_455
N136 C135 1.319(15) .
N136 C131 1.338(13) .
C24 Nb4 2.279(9) 1_655
C187 C188 1.384(13) .
C187 C186 1.393(12) .
C187 H187 0.9500 .
C11 N11 1.135(13) .
N125 C126 1.332(15) .
N125 C130 1.381(13) .
C23 Nb4 2.267(10) 1_655
C202 C201 1.411(13) .
C202 C203 1.490(13) .
N220 C219 1.347(13) .
N220 C215 1.348(12) .
N148 C147 1.331(13) .
N148 C143 1.341(12) .
N112 C111 1.329(13) .
N112 C107 1.360(11) .
N26 C26 1.169(11) .
C166 C165 1.397(13) .
C166 C167 1.483(13) .
C4 N4 1.165(12) .
C226 C225 1.385(13) .
C226 C227 1.464(14) .
N16 C16 1.154(12) .
N124 C123 1.351(12) .
N124 C119 1.370(11) .
C191 C192 1.400(12) .
C191 C190 1.486(12) .
C201 C200 1.348(15) .
C201 H201 0.9500 .
C106 C105 1.381(12) .
C106 C107 1.485(14) .
C165 C164 1.384(14) .
C165 H165 0.9500 .
C188 C189 1.386(13) .
C188 H188 0.9500 .
C190 C189 1.396(12) .
C213 C212 1.358(15) .
C213 C214 1.413(14) .
C213 H213 0.9500 .
C227 C228 1.398(13) .
C203 C204 1.385(13) .
C154 C153 1.394(14) .
C154 C155 1.494(14) .
C132 C133 1.350(19) .
C132 C131 1.419(15) .
C132 H132 0.9500 .
C162 C163 1.380(13) .
C162 H162 0.9500 .
C7 Nb1 2.275(9) 1_455
C9 N9 1.176(13) .
C131 C130 1.486(16) .
C215 C216 1.401(14) .
C215 C214 1.472(14) .
C189 H189 0.9500 .
C159 C158 1.378(15) .
C159 H159 0.9500 .
C210 C211 1.385(13) .
C210 H210 0.9500 .
C150 C151 1.401(13) .
C150 H150 0.9500 .
C231 C230 1.368(15) .
C231 H231 0.9500 .
C143 C144 1.410(16) .
C143 C142 1.475(17) .
C155 C156 1.415(14) .
C103 C104 1.392(13) .
C103 C102 1.397(14) .
C103 H103 0.9500 .
C171 C170 1.358(14) .
C171 H171 0.9500 .
C207 C206 1.413(13) .
C207 H207 0.9500 .
C193 C194 1.376(13) .
C193 C192 1.403(13) .
C193 H193 0.9500 .
C186 H186 0.9500 .
C151 C152 1.370(15) .
C151 H151 0.9500 .
C223 C222 1.380(13) .
C223 C224 1.390(15) .
C223 H223 0.9500 .
C170 C169 1.388(15) .
C170 H170 0.9500 .
C200 C199 1.406(15) .
C200 H200 0.9500 .
C122 C123 1.358(14) .
C122 C121 1.401(14) .
C122 H122 0.9500 .
C199 C198 1.387(13) .
C199 H199 0.9500 .
C225 C224 1.398(15) .
C225 H225 0.9500 .
C130 C129 1.385(16) .
C105 C104 1.401(13) .
C105 H105 0.9500 .
C238 N233 1.350(13) .
C238 C237 1.423(14) .
C238 C239 1.480(15) .
C107 C108 1.390(12) .
C104 H104 0.9500 .
C109 C108 1.388(13) .
C109 C110 1.396(13) .
C109 H109 0.9500 .
C147 C146 1.373(14) .
C147 H147 0.9500 .
C228 C229 1.424(16) .
C228 H228 0.9500 .
C111 C110 1.395(15) .
C111 H111 0.9500 .
C114 C115 1.435(15) .
C114 H114 0.9500 .
C168 C169 1.383(15) .
C168 C167 1.397(13) .
C168 H168 0.9500 .
C156 C157 1.363(16) .
C156 H156 0.9500 .
C118 C117 1.427(14) .
C118 C119 1.457(14) .
C239 C240 1.393(14) .
C224 H224 0.9500 .
C116 C115 1.353(15) .
C116 C117 1.430(15) .
C116 H116 0.9500 .
C121 C120 1.385(15) .
C121 H121 0.9500 .
C120 C119 1.402(13) .
C120 H120 0.9500 .
C240 C241 1.395(17) .
C240 H240 0.9500 .
C144 C145 1.394(18) .
C144 H144 0.9500 .
C204 C205 1.407(15) .
C204 H204 0.9500 .
C192 H192 0.9500 .
C206 C205 1.368(16) .
C206 H206 0.9500 .
C110 H110 0.9500 .
C219 C218 1.413(15) .
C219 H219 0.9500 .
C169 H169 0.9500 .
C218 C217 1.357(19) .
C218 H218 0.9500 .
C230 C229 1.358(17) .
C230 H230 0.9500 .
C237 C236 1.387(18) .
C237 H237 0.9500 .
C126 C127 1.354(18) .
C126 H126 0.9500 .
C134 C133 1.36(2) .
C134 C135 1.401(16) .
C134 H134 0.9500 .
C145 C146 1.391(16) .
C145 H145 0.9500 .
C138 N137 1.345(15) .
C138 C139 1.407(17) .
C138 H138 0.9500 .
C241 C242 1.385(16) .
C241 H241 0.9500 .
C129 C128 1.37(2) .
C129 H129 0.9500 .
C135 H135 0.9500 .
C176 C177 1.399(18) .
C176 C175 1.49(3) .
C176 H176 0.9500 .
C177 C178 1.391(18) .
C177 H177 0.9500 .
C216 C217 1.393(18) .
C216 H216 0.9500 .
C141 C140 1.337(19) .
C141 C142 1.414(15) .
C141 H141 0.9500 .
C229 H229 0.9500 .
C242 C243 1.405(14) .
C242 H242 0.9500 .
C146 H146 0.9500 .
C140 C139 1.369(19) .
C140 H140 0.9500 .
C179 N184 1.276(18) .
C179 C180 1.384(5) .
C179 C178 1.508(7) .
C217 H217 0.9500 .
C183 C182 1.36(2) .
C183 N184 1.70(3) .
C183 H183 0.9500 .
C128 C127 1.37(2) .
C128 H128 0.9500 .
C127 H127 0.9500 .
C175 C174 1.49(3) .
C175 H175 0.9500 .
O11 O12 1.68(3) .
C178 N173 1.33(2) .
C174 N173 1.34(2) .
C174 H174 0.9500 .
C236 C235 1.368(18) .
C236 H236 0.9500 .
C182 C181 1.45(2) .
C182 H182 0.9500 .
C181 C180 1.392(5) .
C181 H181 0.9500 .
C195 C194 1.384(13) .
C195 H195 0.9500 .
C198 H198 0.9500 .
C222 H222 0.9500 .
N233 C234 1.361(13) .
C123 H123 0.9500 .
C108 H108 0.9500 .
C102 H102 0.9500 .
C164 C163 1.388(14) .
C164 H164 0.9500 .
N137 C142 1.336(14) .
C153 C152 1.348(16) .
C153 H153 0.9500 .
C152 H152 0.9500 .
C158 C157 1.385(17) .
C158 H158 0.9500 .
C243 H243 0.9500 .
C194 H194 0.9500 .
C163 H163 0.9500 .
C234 C235 1.394(15) .
C234 H234 0.9500 .
C205 H205 0.9500 .
C157 H157 0.9500 .
C211 C212 1.385(15) .
C211 H211 0.9500 .
C117 H117 0.9500 .
C212 H212 0.9500 .
C133 H133 0.9500 .
C115 H115 0.9500 .
C235 H235 0.9500 .
C139 H139 0.9500 .
C180 H180 0.9500 .
