#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345608.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_4345608
loop_
_publ_author_name
'Arczyński, Mirosław'
'Rams, Michał'
'Stanek, Jan'
'Fitta, Magdalena'
'Sieklucka, Barbara'
'Dunbar, Kim R.'
'Pinkowicz, Dawid'
_publ_section_title
;
 A Family of Octahedral Magnetic Molecules Based on [Nb(IV)(CN)8](4).
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4021
_journal_page_last               4027
_journal_paper_doi               10.1021/acs.inorgchem.6b03134
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C144 H128 Mn4 N32 Nb2'
_chemical_formula_weight         2712.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   23.621(5)
_cell_length_b                   23.621(5)
_cell_length_c                   62.101(5)
_cell_measurement_reflns_used    28523
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.30
_cell_volume                     34649(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            82757
_diffrn_reflns_theta_full        20.87
_diffrn_reflns_theta_max         20.87
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1640
_refine_ls_number_reflns         18167
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1848P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                15242
_reflns_number_total             18167
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b03134_si_004.cif
_cod_data_source_block           Mn4Nb2
_cod_depositor_comments
;

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C288 H256 Mn8 N64 Nb4'
_cod_original_formula_weight         5424.73
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      I41
_cod_database_code               4345608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb1 Nb -0.09188(4) 0.38454(4) 0.842539(18) 0.0677(3) Uani 1 1 d .
Nb2 Nb -0.39483(3) -0.09946(4) 0.836551(17) 0.0628(3) Uani 1 1 d .
Mn2 Mn 0.10130(8) 0.41415(6) 0.88594(3) 0.0764(5) Uani 1 1 d .
Mn3 Mn -0.59012(5) -0.10146(5) 0.88207(3) 0.0543(4) Uani 1 1 d .
Mn1 Mn -0.10770(5) 0.58022(7) 0.79881(3) 0.0647(5) Uani 1 1 d .
C04 C -0.1006(4) 0.4515(6) 0.81811(17) 0.066(3) Uani 1 1 d .
C13 C -0.4028(5) -0.0287(6) 0.81193(19) 0.075(3) Uani 1 1 d U
N07 N 0.0976(4) 0.4881(4) 0.86665(17) 0.080(3) Uani 1 1 d .
C001 C -0.5741(4) -0.0799(4) 0.93192(17) 0.055(2) Uani 1 1 d U
C018 C -0.5750(3) -0.1417(4) 0.92870(17) 0.053(3) Uani 1 1 d U
C003 C -0.5835(3) 0.0018(4) 0.91392(17) 0.055(3) Uani 1 1 d U
H003 H -0.5859 0.0211 0.9009 0.066 Uiso 1 1 calc R
N074 N -0.0537(3) 0.5737(3) 0.76955(15) 0.065(2) Uani 1 1 d .
N18 N -0.6119(3) -0.0248(4) 0.86361(14) 0.055(2) Uani 1 1 d .
C12 C -0.4093(6) -0.1921(6) 0.8434(3) 0.120(6) Uani 1 1 d .
C14 C -0.4730(5) -0.1083(5) 0.8188(3) 0.104(5) Uani 1 1 d .
C06 C -0.0078(5) 0.3912(5) 0.82672(18) 0.079(4) Uani 1 1 d .
N04 N -0.1069(3) 0.4890(4) 0.80586(15) 0.060(2) Uani 1 1 d .
N002 N -0.5841(3) -0.0513(3) 0.91287(13) 0.049(2) Uani 1 1 d .
C108 C -0.2132(4) 0.6449(5) 0.81340(18) 0.072(3) Uani 1 1 d .
N035 N -0.6124(4) -0.1733(3) 0.85980(15) 0.066(2) Uani 1 1 d .
C05 C -0.1846(4) 0.3971(5) 0.8377(2) 0.082(3) Uani 1 1 d .
N038 N -0.4654(4) 0.0784(3) 0.7595(2) 0.090(4) Uani 1 1 d .
N053 N -0.3542(4) 0.0628(4) 0.7609(2) 0.112(4) Uani 1 1 d D
C01 C -0.0724(4) 0.2939(4) 0.8476(2) 0.086(4) Uani 1 1 d .
N110 N 0.1381(4) 0.3434(3) 0.86730(15) 0.069(2) Uani 1 1 d .
Mn4 Mn -0.41179(6) 0.08888(8) 0.78878(3) 0.0751(5) Uani 1 1 d .
C11 C -0.3047(5) -0.0802(5) 0.83078(19) 0.081(4) Uani 1 1 d U
N092 N -0.1268(3) 0.6778(3) 0.79687(15) 0.063(2) Uani 1 1 d .
N017 N -0.5781(4) -0.1649(3) 0.91034(15) 0.067(2) Uani 1 1 d .
C18 C -0.6104(3) 0.0144(4) 0.85488(17) 0.050(3) Uani 1 1 d .
N11 N -0.2583(4) -0.0642(4) 0.82581(19) 0.098(3) Uani 1 1 d U
N13 N -0.4075(4) 0.0094(4) 0.80163(16) 0.070(3) Uani 1 1 d .
N05 N -0.2333(5) 0.3998(4) 0.8332(2) 0.121(4) Uani 1 1 d U
C009 C -0.5659(4) -0.0875(5) 0.96953(19) 0.075(3) Uani 1 1 d U
H009 H -0.5631 -0.0702 0.9829 0.090 Uiso 1 1 calc R
C010 C -0.5658(5) -0.1482(4) 0.96821(18) 0.063(3) Uani 1 1 d U
H010 H -0.5632 -0.1700 0.9807 0.076 Uiso 1 1 calc R
C014 C -0.5711(5) -0.2545(5) 0.9248(2) 0.076(3) Uani 1 1 d U
C008 C -0.5701(4) -0.0555(4) 0.95186(17) 0.057(3) Uani 1 1 d U
C016 C -0.5780(4) -0.2209(3) 0.9100(2) 0.062(3) Uani 1 1 d U
H016 H -0.5840 -0.2372 0.8966 0.074 Uiso 1 1 calc R
C015 C -0.5697(7) -0.3199(5) 0.9233(2) 0.112(5) Uani 1 1 d .
H01A H -0.5679 -0.3357 0.9376 0.168 Uiso 1 1 calc R
H01B H -0.5370 -0.3315 0.9153 0.168 Uiso 1 1 calc R
H01C H -0.6033 -0.3331 0.9162 0.168 Uiso 1 1 calc R
C07 C 0.0988(5) 0.5318(5) 0.8581(2) 0.076(3) Uani 1 1 d .
C004 C -0.5794(4) 0.0368(4) 0.9333(2) 0.068(3) Uani 1 1 d .
N15 N -0.3302(3) -0.1282(3) 0.88378(18) 0.072(2) Uani 1 1 d U
C007 C -0.5739(5) 0.0352(6) 0.9728(2) 0.095(4) Uani 1 1 d .
H00A H -0.5703 0.0081 0.9842 0.142 Uiso 1 1 calc R
H00B H -0.6085 0.0561 0.9745 0.142 Uiso 1 1 calc R
H00C H -0.5424 0.0608 0.9731 0.142 Uiso 1 1 calc R
C093 C -0.0975(4) 0.7113(5) 0.78745(18) 0.069(3) Uani 1 1 d .
H093 H -0.0625 0.6999 0.7821 0.082 Uiso 1 1 calc R
C012 C -0.5691(4) -0.2368(4) 0.9456(3) 0.086(4) Uani 1 1 d .
C15 C -0.3489(3) -0.1209(4) 0.86778(17) 0.046(2) Uani 1 1 d U
C019 C -0.6979(4) -0.1693(4) 0.87780(17) 0.070(3) Uani 1 1 d DU
C005 C -0.5870(5) 0.1018(4) 0.9298(2) 0.076(3) Uani 1 1 d .
H00D H -0.5894 0.1097 0.9147 0.113 Uiso 1 1 calc R
H00E H -0.5551 0.1215 0.9358 0.113 Uiso 1 1 calc R
H00F H -0.6211 0.1143 0.9368 0.113 Uiso 1 1 calc R
C111 C 0.1048(4) 0.3007(4) 0.85726(18) 0.068(3) Uani 1 1 d U
H111 H 0.0666 0.3070 0.8545 0.081 Uiso 1 1 calc R
C112 C 0.1305(4) 0.2480(4) 0.85138(17) 0.061(3) Uani 1 1 d U
C083 C -0.1696(4) 0.5734(5) 0.7316(2) 0.073(3) Uani 1 1 d U
N12 N -0.4193(4) -0.2374(4) 0.84475(18) 0.087(3) Uani 1 1 d .
N08 N -0.1488(5) 0.3586(5) 0.8915(2) 0.103(3) Uani 1 1 d U
C090 C -0.1434(5) 0.5744(5) 0.7490(2) 0.068(3) Uani 1 1 d U
N089 N -0.1648(3) 0.5733(3) 0.76840(18) 0.068(3) Uani 1 1 d U
C011 C -0.5692(4) -0.1721(4) 0.94976(19) 0.064(3) Uani 1 1 d .
C034 C -0.5776(4) -0.1966(4) 0.84568(17) 0.065(3) Uani 1 1 d U
H034 H -0.5412 -0.1818 0.8447 0.078 Uiso 1 1 calc R
C075 C 0.0036(4) 0.5744(5) 0.76891(18) 0.068(3) Uani 1 1 d .
H075 H 0.0230 0.5724 0.7819 0.082 Uiso 1 1 calc R
C08 C -0.1335(5) 0.3657(4) 0.8742(2) 0.075(3) Uani 1 1 d U
C006 C -0.5748(4) 0.0070(3) 0.9530(2) 0.060(3) Uani 1 1 d .
C054 C -0.3764(7) 0.0627(3) 0.7411(2) 0.123(6) Uani 1 1 d D
C021 C -0.7194(4) -0.0994(5) 0.90321(19) 0.076(3) Uani 1 1 d U
H021 H -0.7078 -0.0672 0.9106 0.092 Uiso 1 1 calc R
C022 C -0.7723(5) -0.1218(4) 0.9073(2) 0.080(4) Uani 1 1 d U
C024 C -0.7904(5) -0.1680(5) 0.8967(2) 0.093(4) Uani 1 1 d U
C044 C -0.4631(8) 0.0737(4) 0.7208(3) 0.116(7) Uani 1 1 d D
C085 C -0.2658(5) 0.5861(6) 0.7121(2) 0.102(4) Uani 1 1 d .
H08A H -0.2405 0.5895 0.7001 0.153 Uiso 1 1 calc R
H08B H -0.2887 0.6195 0.7132 0.153 Uiso 1 1 calc R
H08C H -0.2898 0.5537 0.7101 0.153 Uiso 1 1 calc R
C086 C -0.2555(4) 0.5748(5) 0.7507(2) 0.072(3) Uani 1 1 d U
C076 C 0.0353(4) 0.5777(5) 0.7502(2) 0.077(3) Uani 1 1 d .
C082 C -0.1388(6) 0.5785(8) 0.7104(3) 0.131(7) Uani 1 1 d .
H082 H -0.1580 0.5835 0.6975 0.157 Uiso 1 1 calc R
C026 C -0.7554(5) -0.1929(4) 0.8821(2) 0.087(4) Uani 1 1 d DU
C040 C -0.5487(7) 0.0885(6) 0.7392(3) 0.109(5) Uani 1 1 d .
C073 C -0.0810(5) 0.5727(4) 0.75062(19) 0.065(3) Uani 1 1 d .
C081 C -0.0850(6) 0.5754(5) 0.71119(18) 0.085(4) Uani 1 1 d .
H081 H -0.0669 0.5722 0.6979 0.102 Uiso 1 1 calc R
C078 C 0.0106(5) 0.5765(5) 0.7315(2) 0.073(3) Uani 1 1 d .
C045 C -0.4331(8) 0.0629(4) 0.7017(3) 0.160(10) Uani 1 1 d D
H045 H -0.4516 0.0629 0.6885 0.192 Uiso 1 1 calc R
C025 C -0.8530(5) -0.1875(7) 0.8990(3) 0.130(6) Uani 1 1 d .
H02A H -0.8594 -0.2203 0.8902 0.195 Uiso 1 1 calc R
H02B H -0.8778 -0.1575 0.8945 0.195 Uiso 1 1 calc R
H02C H -0.8606 -0.1967 0.9138 0.195 Uiso 1 1 calc R
C043 C -0.5507(10) 0.0880(6) 0.6977(3) 0.157(8) Uani 1 1 d U
H04A H -0.5900 0.0980 0.6987 0.236 Uiso 1 1 calc R
H04B H -0.5473 0.0513 0.6911 0.236 Uiso 1 1 calc R
H04C H -0.5312 0.1154 0.6890 0.236 Uiso 1 1 calc R
C037 C -0.4376(11) 0.0738(5) 0.7402(3) 0.142(9) Uani 1 1 d D
C042 C -0.5269(10) 0.0868(8) 0.7182(3) 0.135(6) Uani 1 1 d U
C032 C -0.5905(5) -0.2401(5) 0.8327(2) 0.092(4) Uani 1 1 d .
C080 C -0.0469(4) 0.5763(4) 0.73030(18) 0.064(3) Uani 1 1 d .
N020 N -0.6811(4) -0.1253(3) 0.88761(17) 0.078(3) Uani 1 1 d .
C113 C 0.0879(4) 0.2096(4) 0.84188(16) 0.064(3) Uani 1 1 d .
H11A H 0.1059 0.1750 0.8375 0.096 Uiso 1 1 calc R
H11B H 0.0709 0.2273 0.8296 0.096 Uiso 1 1 calc R
H11C H 0.0592 0.2014 0.8524 0.096 Uiso 1 1 calc R
C101 C -0.2737(5) 0.6567(6) 0.81908(19) 0.089(4) Uani 1 1 d .
C069 C -0.2263(5) 0.0622(8) 0.8478(2) 0.121(6) Uani 1 1 d .
H06A H -0.2520 0.0324 0.8517 0.182 Uiso 1 1 calc R
H06B H -0.2186 0.0852 0.8602 0.182 Uiso 1 1 calc R
H06C H -0.1916 0.0460 0.8426 0.182 Uiso 1 1 calc R
C087 C -0.3207(4) 0.5762(6) 0.7556(3) 0.105(4) Uani 1 1 d U
H08D H -0.3268 0.5710 0.7708 0.157 Uiso 1 1 calc R
H08E H -0.3393 0.5464 0.7478 0.157 Uiso 1 1 calc R
H08F H -0.3360 0.6121 0.7513 0.157 Uiso 1 1 calc R
C114 C 0.1801(6) 0.2363(4) 0.85579(18) 0.079(3) Uani 1 1 d .
C106 C -0.2228(7) 0.5557(7) 0.8254(3) 0.132(6) Uani 1 1 d .
H106 H -0.2098 0.5186 0.8247 0.158 Uiso 1 1 calc R
C126 C 0.2263(5) 0.3749(5) 0.8820(2) 0.114(5) Uani 1 1 d D
C115 C 0.2120(5) 0.1809(4) 0.8510(2) 0.090(4) Uani 1 1 d .
H11D H 0.2501 0.1838 0.8563 0.135 Uiso 1 1 calc R
H11E H 0.2126 0.1745 0.8357 0.135 Uiso 1 1 calc R
H11F H 0.1931 0.1500 0.8580 0.135 Uiso 1 1 calc R
C077 C 0.0981(4) 0.5742(5) 0.7525(2) 0.087(4) Uani 1 1 d .
H07A H 0.1078 0.5704 0.7674 0.130 Uiso 1 1 calc R
H07B H 0.1150 0.6080 0.7468 0.130 Uiso 1 1 calc R
H07C H 0.1118 0.5419 0.7447 0.130 Uiso 1 1 calc R
C088 C -0.2281(6) 0.5682(5) 0.7704(2) 0.093(4) Uani 1 1 d .
H088 H -0.2468 0.5615 0.7833 0.112 Uiso 1 1 calc R
C095 C -0.0765(8) 0.8076(7) 0.7727(5) 0.229(15) Uani 1 1 d .
H09A H -0.0405 0.7895 0.7707 0.344 Uiso 1 1 calc R
H09B H -0.0716 0.8415 0.7810 0.344 Uiso 1 1 calc R
H09C H -0.0924 0.8170 0.7589 0.344 Uiso 1 1 calc R
C099 C -0.2581(5) 0.7517(5) 0.8059(2) 0.090(4) Uani 1 1 d U
H099 H -0.2719 0.7885 0.8049 0.108 Uiso 1 1 calc R
C100 C -0.2902(5) 0.7102(7) 0.8134(3) 0.111(5) Uani 1 1 d U
H100 H -0.3285 0.7184 0.8150 0.133 Uiso 1 1 calc R
C119 C 0.2861(6) 0.3662(7) 0.8847(3) 0.142(6) Uani 1 1 d D
C091 C -0.1825(4) 0.6882(5) 0.8029(2) 0.080(3) Uani 1 1 d .
C102 C -0.3034(4) 0.6145(5) 0.8276(2) 0.094(4) Uani 1 1 d .
C02 C -0.0245(4) 0.3899(4) 0.8658(2) 0.062(3) Uani 1 1 d .
C084 C -0.2348(6) 0.5795(6) 0.7308(2) 0.095(4) Uani 1 1 d .
N16 N -0.5047(3) -0.1012(3) 0.87346(17) 0.066(3) Uani 1 1 d .
C030 C -0.6421(6) -0.2658(4) 0.8354(2) 0.104(5) Uani 1 1 d U
C116 C 0.2202(5) 0.2796(5) 0.8650(2) 0.090(4) Uani 1 1 d .
C127 C 0.1050(6) 0.3844(5) 0.9356(2) 0.098(4) Uani 1 1 d U
N128 N 0.1120(5) 0.3574(4) 0.91547(19) 0.099(3) Uani 1 1 d U
C137 C 0.0853(7) 0.4699(5) 0.9548(3) 0.112(5) Uani 1 1 d DU
C129 C 0.1211(5) 0.2987(5) 0.9155(3) 0.108(4) Uani 1 1 d U
H129 H 0.1248 0.2797 0.9024 0.130 Uiso 1 1 calc R
C144 C 0.0906(6) 0.4415(5) 0.9357(2) 0.096(4) Uani 1 1 d U
C079 C 0.0453(5) 0.5747(6) 0.7098(2) 0.100(4) Uani 1 1 d .
H07D H 0.0199 0.5789 0.6979 0.151 Uiso 1 1 calc R
H07E H 0.0648 0.5392 0.7087 0.151 Uiso 1 1 calc R
H07F H 0.0724 0.6050 0.7097 0.151 Uiso 1 1 calc R
N01 N -0.0613(4) 0.2473(5) 0.8499(3) 0.140(6) Uani 1 1 d .
N06 N -0.0353(4) 0.6001(4) 0.81775(17) 0.076(3) Uani 1 1 d .
C132 C 0.1123(11) 0.2891(13) 0.9550(5) 0.204(11) Uani 1 1 d U
C140 C 0.0603(6) 0.5547(5) 0.93301(19) 0.099(4) Uani 1 1 d U
C138 C 0.0715(8) 0.5255(6) 0.9539(2) 0.113(5) Uani 1 1 d U
N02 N 0.0109(4) 0.3899(3) 0.87893(18) 0.073(3) Uani 1 1 d .
C142 C 0.0702(8) 0.5209(6) 0.9160(3) 0.131(6) Uani 1 1 d U
H142 H 0.0625 0.5367 0.9026 0.157 Uiso 1 1 calc R
N056 N -0.3899(6) 0.1730(4) 0.7762(2) 0.125(4) Uani 1 1 d .
C028 C -0.7273(8) -0.2652(6) 0.8531(3) 0.206(13) Uani 1 1 d D
H028 H -0.7349 -0.2972 0.8449 0.247 Uiso 1 1 calc R
C058 C -0.3843(8) 0.2549(7) 0.7497(3) 0.122(5) Uani 1 1 d U
C033 C -0.5489(6) -0.2646(4) 0.8175(2) 0.104(5) Uani 1 1 d .
H03A H -0.5658 -0.2960 0.8100 0.156 Uiso 1 1 calc R
H03B H -0.5163 -0.2774 0.8253 0.156 Uiso 1 1 calc R
H03C H -0.5377 -0.2364 0.8072 0.156 Uiso 1 1 calc R
C104 C -0.2751(6) 0.5644(7) 0.8336(3) 0.122(5) Uani 1 1 d .
C103 C -0.3662(5) 0.6260(6) 0.8318(3) 0.151(8) Uani 1 1 d .
H10A H -0.3823 0.5947 0.8395 0.227 Uiso 1 1 calc R
H10B H -0.3856 0.6305 0.8183 0.227 Uiso 1 1 calc R
H10C H -0.3700 0.6599 0.8402 0.227 Uiso 1 1 calc R
C057 C -0.4124(6) 0.2067(6) 0.7612(2) 0.103(4) Uani 1 1 d .
H057 H -0.4498 0.1994 0.7574 0.124 Uiso 1 1 calc R
C131 C 0.1559(15) 0.2130(8) 0.9294(4) 0.321(19) Uani 1 1 d DU
H13A H 0.1617 0.2100 0.9142 0.481 Uiso 1 1 calc R
H13B H 0.1334 0.1817 0.9343 0.481 Uiso 1 1 calc R
H13C H 0.1918 0.2127 0.9367 0.481 Uiso 1 1 calc R
C121 C 0.3871(8) 0.4005(10) 0.8990(4) 0.28(2) Uani 1 1 d D
H12A H 0.4001 0.3708 0.8897 0.417 Uiso 1 1 calc R
H12B H 0.3938 0.3900 0.9137 0.417 Uiso 1 1 calc R
H12C H 0.4073 0.4348 0.8958 0.417 Uiso 1 1 calc R
C096 C -0.1697(5) 0.7827(5) 0.7895(2) 0.088(4) Uani 1 1 d .
C117 C 0.2825(5) 0.2776(7) 0.8702(2) 0.099(5) Uani 1 1 d .
H117 H 0.3021 0.2457 0.8656 0.119 Uiso 1 1 calc R
N071 N -0.3328(4) 0.1167(4) 0.80720(19) 0.082(3) Uani 1 1 d U
C041 C -0.6168(7) 0.0947(8) 0.7438(4) 0.168(9) Uani 1 1 d .
H04D H -0.6367 0.0977 0.7304 0.252 Uiso 1 1 calc R
H04E H -0.6236 0.1281 0.7523 0.252 Uiso 1 1 calc R
H04F H -0.6300 0.0621 0.7515 0.252 Uiso 1 1 calc R
C094 C -0.1156(8) 0.7682(4) 0.7843(3) 0.125(5) Uani 1 1 d U
C141 C 0.0538(7) 0.6215(6) 0.9280(3) 0.159(8) Uani 1 1 d .
H14A H 0.0525 0.6273 0.9127 0.239 Uiso 1 1 calc R
H14B H 0.0856 0.6416 0.9339 0.239 Uiso 1 1 calc R
H14C H 0.0195 0.6354 0.9344 0.239 Uiso 1 1 calc R
C098 C -0.2048(5) 0.7391(5) 0.79972(18) 0.077(3) Uani 1 1 d .
C068 C -0.2535(4) 0.0997(5) 0.8296(2) 0.082(3) Uani 1 1 d .
C013 C -0.5635(5) -0.2720(5) 0.9686(3) 0.117(5) Uani 1 1 d .
H01D H -0.5628 -0.3119 0.9657 0.176 Uiso 1 1 calc R
H01E H -0.5953 -0.2633 0.9776 0.176 Uiso 1 1 calc R
H01F H -0.5292 -0.2612 0.9758 0.176 Uiso 1 1 calc R
C072 C -0.3078(5) 0.1605(6) 0.7988(2) 0.101(4) Uani 1 1 d DU
C134 C 0.1103(6) 0.3511(5) 0.9543(2) 0.104(4) Uani 1 1 d D
C065 C -0.2523(8) 0.1766(6) 0.8068(3) 0.171(9) Uani 1 1 d DU
N125 N 0.1987(4) 0.4206(5) 0.8888(3) 0.130(5) Uani 1 1 d D
C064 C -0.2287(8) 0.2302(7) 0.7961(3) 0.212(13) Uani 1 1 d D
H064 H -0.1932 0.2427 0.8005 0.254 Uiso 1 1 calc R
C036 C -0.6640(4) -0.1962(4) 0.86240(19) 0.087(4) Uani 1 1 d D
C105 C -0.3068(7) 0.5146(10) 0.8438(4) 0.235(12) Uani 1 1 d U
H10D H -0.2810 0.4839 0.8461 0.352 Uiso 1 1 calc R
H10E H -0.3365 0.5025 0.8343 0.352 Uiso 1 1 calc R
H10F H -0.3229 0.5262 0.8573 0.352 Uiso 1 1 calc R
C03 C -0.1052(5) 0.3409(5) 0.8111(3) 0.113(6) Uani 1 1 d U
N03 N -0.1159(5) 0.3191(4) 0.7969(3) 0.111(4) Uani 1 1 d U
N14 N -0.5170(4) -0.1139(4) 0.80873(17) 0.078(3) Uani 1 1 d .
C17 C -0.3734(6) -0.1336(9) 0.8081(4) 0.148(9) Uani 1 1 d .
C097 C -0.1913(6) 0.8375(5) 0.7867(3) 0.146(8) Uani 1 1 d .
H09D H -0.2300 0.8387 0.7914 0.220 Uiso 1 1 calc R
H09E H -0.1895 0.8475 0.7717 0.220 Uiso 1 1 calc R
H09F H -0.1693 0.8638 0.7949 0.220 Uiso 1 1 calc R
C029 C -0.6798(4) -0.2419(5) 0.8502(2) 0.084(3) Uani 1 1 d D
C046 C -0.3759(7) 0.0523(5) 0.7029(2) 0.148(8) Uani 1 1 d DU
H046 H -0.3561 0.0453 0.6902 0.178 Uiso 1 1 calc R
C136 C 0.0874(7) 0.4387(5) 0.9741(2) 0.127(5) Uani 1 1 d D
H136 H 0.0791 0.4561 0.9872 0.152 Uiso 1 1 calc R
C047 C -0.3455(6) 0.0517(5) 0.7229(2) 0.138(7) Uani 1 1 d DU
C109 C 0.1935(5) 0.3328(5) 0.8709(2) 0.086(4) Uani 1 1 d .
N143 N 0.0904(5) 0.4658(4) 0.9156(2) 0.106(4) Uani 1 1 d .
C023 C -0.8036(8) -0.0855(8) 0.9230(3) 0.166(8) Uani 1 1 d .
H02D H -0.7795 -0.0552 0.9277 0.249 Uiso 1 1 calc R
H02E H -0.8148 -0.1079 0.9351 0.249 Uiso 1 1 calc R
H02F H -0.8366 -0.0699 0.9161 0.249 Uiso 1 1 calc R
C16 C -0.4677(6) -0.1012(3) 0.8626(2) 0.068(3) Uani 1 1 d U
C120 C 0.3128(7) 0.4116(7) 0.8949(4) 0.177(10) Uani 1 1 d D
N17 N -0.3651(6) -0.1668(5) 0.7899(3) 0.142(6) Uani 1 1 d .
N107 N -0.1903(4) 0.5944(4) 0.81843(16) 0.074(3) Uani 1 1 d .
C059 C -0.4227(15) 0.2812(10) 0.7322(7) 0.36(3) Uani 1 1 d .
H05A H -0.4038 0.3129 0.7257 0.534 Uiso 1 1 calc R
H05B H -0.4575 0.2937 0.7386 0.534 Uiso 1 1 calc R
H05C H -0.4308 0.2533 0.7214 0.534 Uiso 1 1 calc R
C062 C -0.3107(9) 0.2458(7) 0.7724(4) 0.30(2) Uani 1 1 d D
C118 C 0.3094(7) 0.3124(8) 0.8796(2) 0.120(6) Uani 1 1 d .
H118 H 0.3463 0.3041 0.8837 0.144 Uiso 1 1 calc R
C031 C -0.6599(8) -0.3181(7) 0.8203(4) 0.166(8) Uani 1 1 d .
H03D H -0.6293 -0.3270 0.8107 0.249 Uiso 1 1 calc R
H03E H -0.6928 -0.3080 0.8121 0.249 Uiso 1 1 calc R
H03F H -0.6683 -0.3504 0.8291 0.249 Uiso 1 1 calc R
C070 C -0.3074(6) 0.0893(6) 0.8218(2) 0.089(4) Uani 1 1 d .
H070 H -0.3269 0.0591 0.8279 0.106 Uiso 1 1 calc R
C055 C -0.3341(6) 0.1934(5) 0.7822(2) 0.101(4) Uani 1 1 d D
C139 C 0.0666(8) 0.5641(6) 0.9733(2) 0.132(6) Uani 1 1 d .
H13D H 0.0706 0.5421 0.9862 0.198 Uiso 1 1 calc R
H13E H 0.0302 0.5822 0.9732 0.198 Uiso 1 1 calc R
H13F H 0.0958 0.5923 0.9728 0.198 Uiso 1 1 calc R
C067 C -0.1684(7) 0.1566(8) 0.8290(3) 0.159(7) Uani 1 1 d U
H06D H -0.1593 0.1293 0.8399 0.238 Uiso 1 1 calc R
H06E H -0.1664 0.1940 0.8350 0.238 Uiso 1 1 calc R
H06F H -0.1419 0.1535 0.8174 0.238 Uiso 1 1 calc R
C133 C 0.1325(18) 0.2562(10) 0.9742(4) 0.35(3) Uani 1 1 d .
H13G H 0.1222 0.2758 0.9871 0.528 Uiso 1 1 calc R
H13H H 0.1730 0.2523 0.9736 0.528 Uiso 1 1 calc R
H13I H 0.1154 0.2193 0.9741 0.528 Uiso 1 1 calc R
C135 C 0.1019(13) 0.3823(7) 0.9735(2) 0.29(2) Uani 1 1 d D
H135 H 0.1064 0.3634 0.9865 0.343 Uiso 1 1 calc R
C039 C -0.5220(6) 0.0856(5) 0.7589(4) 0.162(10) Uani 1 1 d .
H039 H -0.5428 0.0885 0.7716 0.194 Uiso 1 1 calc R
C123 C 0.3178(9) 0.5078(14) 0.9153(6) 0.40(3) Uani 1 1 d D
H12D H 0.2907 0.5311 0.9226 0.597 Uiso 1 1 calc R
H12E H 0.3386 0.5305 0.9052 0.597 Uiso 1 1 calc R
H12F H 0.3434 0.4916 0.9256 0.597 Uiso 1 1 calc R
C130 C 0.1249(7) 0.2687(5) 0.9345(3) 0.120(6) Uani 1 1 d D
C049 C -0.2559(10) 0.0242(11) 0.7045(3) 0.250(13) Uani 1 1 d DU
H04G H -0.2803 0.0288 0.6923 0.375 Uiso 1 1 calc R
H04H H -0.2429 -0.0142 0.7052 0.375 Uiso 1 1 calc R
H04I H -0.2241 0.0492 0.7032 0.375 Uiso 1 1 calc R
C122 C 0.2834(8) 0.4551(12) 0.9019(5) 0.262(18) Uani 1 1 d D
C061 C -0.3400(12) 0.2720(6) 0.7589(4) 0.232(15) Uani 1 1 d D
C060 C -0.2975(18) 0.3127(10) 0.7437(4) 0.30(2) Uani 1 1 d .
H06G H -0.3172 0.3239 0.7309 0.454 Uiso 1 1 calc R
H06H H -0.2642 0.2916 0.7399 0.454 Uiso 1 1 calc R
H06I H -0.2868 0.3457 0.7517 0.454 Uiso 1 1 calc R
C050 C -0.2629(7) 0.0343(10) 0.7450(3) 0.211(9) Uani 1 1 d DU
C051 C -0.1994(6) 0.0256(13) 0.7495(4) 0.33(2) Uani 1 1 d D
H05D H -0.1928 0.0275 0.7647 0.492 Uiso 1 1 calc R
H05E H -0.1781 0.0548 0.7424 0.492 Uiso 1 1 calc R
H05F H -0.1879 -0.0107 0.7441 0.492 Uiso 1 1 calc R
C063 C -0.2568(7) 0.2613(7) 0.7804(3) 0.183(9) Uani 1 1 d DU
H063 H -0.2394 0.2936 0.7749 0.220 Uiso 1 1 calc R
C027 C -0.7709(9) -0.2476(11) 0.8678(4) 0.272(15) Uani 1 1 d DU
H027 H -0.8054 -0.2664 0.8690 0.326 Uiso 1 1 calc R
C066 C -0.2264(6) 0.1460(8) 0.8209(3) 0.120(5) Uani 1 1 d .
C052 C -0.3021(6) 0.0477(8) 0.7625(3) 0.175(8) Uani 1 1 d DU
H052 H -0.2877 0.0450 0.7764 0.211 Uiso 1 1 calc R
C048 C -0.2880(6) 0.0381(9) 0.7246(3) 0.182(9) Uani 1 1 d DU
C124 C 0.2206(10) 0.4551(9) 0.8990(5) 0.247(13) Uani 1 1 d DU
H124 H 0.1990 0.4832 0.9055 0.296 Uiso 1 1 calc R
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
C02 Nb1 C04 119.3(4) . .
C02 Nb1 C07 73.1(4) . 2_565
C04 Nb1 C07 69.6(4) . 2_565
C02 Nb1 C01 78.9(4) . .
C04 Nb1 C01 144.3(5) . .
C07 Nb1 C01 145.2(5) 2_565 .
C02 Nb1 C06 68.4(4) . .
C04 Nb1 C06 74.2(4) . .
C07 Nb1 C06 101.3(4) 2_565 .
C01 Nb1 C06 86.8(4) . .
C02 Nb1 C05 144.0(5) . .
C04 Nb1 C05 73.7(4) . .
C07 Nb1 C05 82.4(5) 2_565 .
C01 Nb1 C05 110.6(4) . .
C06 Nb1 C05 144.0(4) . .
C02 Nb1 C03 136.0(4) . .
C04 Nb1 C03 73.4(5) . .
C07 Nb1 C03 141.8(5) 2_565 .
C01 Nb1 C03 72.9(5) . .
C06 Nb1 C03 76.7(5) . .
C05 Nb1 C03 78.7(5) . .
C02 Nb1 C08 75.4(4) . .
C04 Nb1 C08 134.9(4) . .
C07 Nb1 C08 76.2(4) 2_565 .
C01 Nb1 C08 77.0(5) . .
C06 Nb1 C08 142.5(4) . .
C05 Nb1 C08 73.4(5) . .
C03 Nb1 C08 127.9(5) . .
C17 Nb2 C14 74.1(6) . .
C17 Nb2 C11 72.4(5) . .
C14 Nb2 C11 139.6(5) . .
C17 Nb2 C12 79.3(7) . .
C14 Nb2 C12 82.7(5) . .
C11 Nb2 C12 112.1(4) . .
C17 Nb2 C13 73.9(5) . .
C14 Nb2 C13 70.0(4) . .
C11 Nb2 C13 79.5(4) . .
C12 Nb2 C13 145.9(6) . .
C17 Nb2 C15 122.7(5) . .
C14 Nb2 C15 145.0(4) . .
C11 Nb2 C15 74.0(4) . .
C12 Nb2 C15 72.3(6) . .
C13 Nb2 C15 140.8(4) . .
C17 Nb2 C18 140.2(5) . 2_455
C14 Nb2 C18 112.4(4) . 2_455
C11 Nb2 C18 81.4(4) . 2_455
C12 Nb2 C18 139.3(6) . 2_455
C13 Nb2 C18 72.3(4) . 2_455
C15 Nb2 C18 75.5(3) . 2_455
C17 Nb2 C16 141.2(5) . .
C14 Nb2 C16 74.0(5) . .
C11 Nb2 C16 144.9(4) . .
C12 Nb2 C16 75.2(4) . .
C13 Nb2 C16 114.4(4) . .
C15 Nb2 C16 76.2(3) . .
C18 Nb2 C16 73.6(3) 2_455 .
N07 Mn2 N110 110.1(4) . .
N07 Mn2 N143 90.6(4) . .
N110 Mn2 N143 153.4(4) . .
N07 Mn2 N02 93.5(4) . .
N110 Mn2 N02 94.6(3) . .
N143 Mn2 N02 100.9(4) . .
N07 Mn2 N128 160.2(4) . .
N110 Mn2 N128 86.2(4) . .
N143 Mn2 N128 70.7(4) . .
N02 Mn2 N128 96.3(4) . .
N07 Mn2 N125 91.8(5) . .
N110 Mn2 N125 72.4(4) . .
N143 Mn2 N125 90.9(5) . .
N02 Mn2 N125 167.0(4) . .
N128 Mn2 N125 82.3(5) . .
N16 Mn3 N18 95.2(3) . .
N16 Mn3 N020 164.5(3) . .
N18 Mn3 N020 93.6(3) . .
N16 Mn3 N035 94.1(3) . .
N18 Mn3 N035 104.2(3) . .
N020 Mn3 N035 71.4(3) . .
N16 Mn3 N002 98.9(3) . .
N18 Mn3 N002 91.4(3) . .
N020 Mn3 N002 93.6(3) . .
N035 Mn3 N002 158.8(3) . .
N16 Mn3 N017 94.4(3) . .
N18 Mn3 N017 161.9(3) . .
N020 Mn3 N017 80.8(3) . .
N035 Mn3 N017 90.4(3) . .
N002 Mn3 N017 72.0(3) . .
N06 Mn1 N04 95.7(3) . .
N06 Mn1 N074 90.3(4) . .
N04 Mn1 N074 95.2(3) . .
N06 Mn1 N107 110.7(4) . .
N04 Mn1 N107 92.5(3) . .
N074 Mn1 N107 156.8(3) . .
N06 Mn1 N089 158.5(4) . .
N04 Mn1 N089 95.6(3) . .
N074 Mn1 N089 70.4(3) . .
N107 Mn1 N089 87.1(3) . .
N06 Mn1 N092 88.1(3) . .
N04 Mn1 N092 166.5(3) . .
N074 Mn1 N092 97.8(3) . .
N107 Mn1 N092 74.0(3) . .
N089 Mn1 N092 85.2(3) . .
N04 C04 Nb1 176.3(10) . .
N13 C13 Nb2 172.9(10) . .
C07 N07 Mn2 172.0(10) . .
C008 C001 N002 125.4(9) . .
C008 C001 C018 122.8(9) . .
N002 C001 C018 111.5(9) . .
N017 C018 C001 123.5(9) . .
N017 C018 C011 125.7(9) . .
C001 C018 C011 110.8(9) . .
N002 C003 C004 127.4(10) . .
C073 N074 C075 117.1(9) . .
C073 N074 Mn1 116.2(7) . .
C075 N074 Mn1 126.6(8) . .
C18 N18 Mn3 164.5(7) . .
N12 C12 Nb2 172.6(17) . .
N14 C14 Nb2 179.4(14) . .
N06 C06 Nb1 173.5(10) 2_565 .
C04 N04 Mn1 150.2(9) . .
C003 N002 C001 116.2(8) . .
C003 N002 Mn3 124.7(7) . .
C001 N002 Mn3 118.7(5) . .
N107 C108 C091 122.9(9) . .
N107 C108 C101 119.6(10) . .
C091 C108 C101 117.6(10) . .
C034 N035 C036 118.4(8) . .
C034 N035 Mn3 125.2(7) . .
C036 N035 Mn3 116.2(7) . .
N05 C05 Nb1 172.8(13) . .
C039 N038 C037 117.4(18) . .
C039 N038 Mn4 124.8(14) . .
C037 N038 Mn4 116.8(12) . .
C052 N053 C054 116.5(14) . .
C052 N053 Mn4 125.9(13) . .
C054 N053 Mn4 117.7(9) . .
N01 C01 Nb1 178.5(13) . .
C109 N110 C111 118.4(8) . .
C109 N110 Mn2 115.8(7) . .
C111 N110 Mn2 123.2(7) . .
N13 Mn4 N14 93.8(3) . 2_455
N13 Mn4 N056 163.4(4) . .
N14 Mn4 N056 98.0(4) 2_455 .
N13 Mn4 N038 104.2(4) . .
N14 Mn4 N038 93.2(4) 2_455 .
N056 Mn4 N038 86.9(4) . .
N13 Mn4 N071 91.6(4) . .
N14 Mn4 N071 105.6(4) 2_455 .
N056 Mn4 N071 74.0(4) . .
N038 Mn4 N071 154.7(4) . .
N13 Mn4 N053 91.1(4) . .
N14 Mn4 N053 165.1(5) 2_455 .
N056 Mn4 N053 80.5(4) . .
N038 Mn4 N053 71.9(5) . .
N071 Mn4 N053 88.3(5) . .
N11 C11 Nb2 171.2(9) . .
C093 N092 C091 124.0(10) . .
C093 N092 Mn1 124.0(7) . .
C091 N092 Mn1 110.0(7) . .
C018 N017 C016 116.4(10) . .
C018 N017 Mn3 114.0(6) . .
C016 N017 Mn3 129.4(8) . .
N18 C18 Nb2 178.6(9) . 2_455
C13 N13 Mn4 167.3(10) . .
C008 C009 C010 121.3(10) . .
C011 C010 C009 119.4(10) . .
C016 C014 C012 121.1(11) . .
C016 C014 C015 127.2(12) . .
C012 C014 C015 111.4(11) . .
C009 C008 C001 120.5(10) . .
C009 C008 C006 122.1(10) . .
C001 C008 C006 117.2(10) . .
C014 C016 N017 129.7(12) . .
N07 C07 Nb1 174.2(11) . 2_565
C006 C004 C003 115.7(8) . .
C006 C004 C005 128.3(9) . .
C003 C004 C005 115.7(10) . .
N092 C093 C094 120.9(11) . .
C014 C012 C011 117.5(10) . .
C014 C012 C013 131.7(11) . .
C011 C012 C013 110.7(12) . .
N15 C15 Nb2 173.5(8) . .
N020 C019 C036 121.3(8) . .
N020 C019 C026 120.5(10) . .
C036 C019 C026 118.2(8) . .
N110 C111 C112 119.6(9) . .
C114 C112 C111 122.7(10) . .
C114 C112 C113 126.7(10) . .
C111 C112 C113 110.3(9) . .
C090 C083 C082 121.1(11) . .
C090 C083 C084 121.4(12) . .
C082 C083 C084 116.3(11) . .
C083 C090 N089 127.4(11) . .
C083 C090 C073 123.6(12) . .
N089 C090 C073 108.9(10) . .
C090 N089 C088 117.4(9) . .
C090 N089 Mn1 121.5(6) . .
C088 N089 Mn1 121.1(8) . .
C010 C011 C018 125.2(10) . .
C010 C011 C012 125.6(10) . .
C018 C011 C012 109.2(10) . .
N035 C034 C032 125.2(10) . .
N074 C075 C076 124.5(10) . .
N08 C08 Nb1 171.6(11) . .
C007 C006 C004 121.4(9) . .
C007 C006 C008 121.0(11) . .
C004 C006 C008 117.6(9) . .
N053 C054 C047 123.5(12) . .
N053 C054 C037 114.9(11) . .
C047 C054 C037 121.5(13) . .
C022 C021 N020 121.5(9) . .
C024 C022 C021 120.6(9) . .
C024 C022 C023 128.9(12) . .
C021 C022 C023 110.3(12) . .
C022 C024 C026 118.9(10) . .
C022 C024 C025 119.8(10) . .
C026 C024 C025 120.8(11) . .
C037 C044 C045 122.0(14) . .
C037 C044 C042 122.0(15) . .
C045 C044 C042 116.0(16) . .
C084 C086 C088 130.8(11) . .
C084 C086 C087 122.4(10) . .
C088 C086 C087 106.8(12) . .
C078 C076 C075 120.3(10) . .
C078 C076 C077 121.9(12) . .
C075 C076 C077 117.2(11) . .
C081 C082 C083 116.2(13) . .
C024 C026 C019 120.7(9) . .
C024 C026 C027 125.1(12) . .
C019 C026 C027 114.2(12) . .
C039 C040 C042 131.0(18) . .
C039 C040 C041 107.2(17) . .
C042 C040 C041 121.8(16) . .
N074 C073 C090 122.6(11) . .
N074 C073 C080 118.6(9) . .
C090 C073 C080 118.5(10) . .
C082 C081 C080 129.3(13) . .
C076 C078 C080 119.8(10) . .
C076 C078 C079 122.1(11) . .
C080 C078 C079 118.1(11) . .
C046 C045 C044 118.9(14) . .
C044 C037 N038 125(2) . .
C044 C037 C054 118.4(14) . .
N038 C037 C054 116.7(17) . .
C043 C042 C040 135(2) . .
C043 C042 C044 120(2) . .
C040 C042 C044 105.4(15) . .
C034 C032 C030 117.7(11) . .
C034 C032 C033 122.2(11) . .
C030 C032 C033 119.7(11) . .
C078 C080 C081 130.4(11) . .
C078 C080 C073 119.3(10) . .
C081 C080 C073 110.2(9) . .
C019 N020 C021 117.8(9) . .
C019 N020 Mn3 115.6(7) . .
C021 N020 Mn3 126.1(6) . .
C102 C101 C100 130.1(11) . .
C102 C101 C108 117.3(12) . .
C100 C101 C108 112.5(12) . .
C112 C114 C116 122.0(10) . .
C112 C114 C115 127.8(11) . .
C116 C114 C115 109.9(11) . .
N107 C106 C104 124.9(16) . .
N125 C126 C119 124.3(12) . .
N125 C126 C109 116.6(10) . .
C119 C126 C109 119.1(11) . .
C086 C088 N089 112.5(11) . .
C100 C099 C098 118.0(11) . .
C099 C100 C101 127.7(12) . .
C120 C119 C118 127.9(15) . .
C120 C119 C126 112.7(14) . .
C118 C119 C126 118.8(13) . .
C098 C091 N092 119.8(11) . .
C098 C091 C108 121.4(9) . .
N092 C091 C108 118.7(10) . .
C101 C102 C104 119.0(11) . .
C101 C102 C103 116.6(11) . .
C104 C102 C103 124.2(12) . .
N02 C02 Nb1 176.1(9) . .
C086 C084 C085 126.5(13) . .
C086 C084 C083 109.0(10) . .
C085 C084 C083 124.5(14) . .
C16 N16 Mn3 157.0(11) . .
C032 C030 C029 118.0(9) . .
C032 C030 C031 119.9(13) . .
C029 C030 C031 121.7(12) . .
C109 C116 C114 114.0(10) . .
C109 C116 C117 113.5(11) . .
C114 C116 C117 132.4(11) . .
C144 C127 C134 123.9(13) . .
C144 C127 N128 118.2(13) . .
C134 C127 N128 117.8(11) . .
C129 N128 C127 117.6(12) . .
C129 N128 Mn2 126.6(10) . .
C127 N128 Mn2 115.6(8) . .
C138 C137 C144 117.4(12) . .
C138 C137 C136 123.6(14) . .
C144 C137 C136 118.5(11) . .
C130 C129 N128 121.1(15) . .
C137 C144 N143 125.7(12) . .
C137 C144 C127 120.2(12) . .
N143 C144 C127 113.5(13) . .
C06 N06 Mn1 173.7(10) 2_565 .
C130 C132 C134 109(2) . .
C130 C132 C133 119(2) . .
C134 C132 C133 123(2) . .
C142 C140 C138 112.1(11) . .
C142 C140 C141 116.4(13) . .
C138 C140 C141 129.5(11) . .
C137 C138 C140 121.9(11) . .
C137 C138 C139 124.5(13) . .
C140 C138 C139 113.6(11) . .
C02 N02 Mn2 144.5(8) . .
C140 C142 N143 129.3(14) . .
C057 N056 C055 110.0(13) . .
C057 N056 Mn4 133.8(11) . .
C055 N056 Mn4 115.1(9) . .
C029 C028 C027 127.2(16) . .
C061 C058 C057 113.5(16) . .
C061 C058 C059 132.6(19) . .
C057 C058 C059 112.2(19) . .
C106 C104 C102 117.4(14) . .
C106 C104 C105 119.0(14) . .
C102 C104 C105 121.5(13) . .
N056 C057 C058 127.4(14) . .
C094 C096 C097 122.9(11) . .
C094 C096 C098 117.0(10) . .
C097 C096 C098 119.9(11) . .
C118 C117 C116 127.1(14) . .
C070 N071 C072 118.5(11) . .
C070 N071 Mn4 126.9(8) . .
C072 N071 Mn4 113.6(9) . .
C096 C094 C093 119.2(11) . .
C096 C094 C095 122.4(12) . .
C093 C094 C095 117.8(15) . .
C091 C098 C099 121.9(10) . .
C091 C098 C096 118.5(10) . .
C099 C098 C096 119.6(11) . .
C066 C068 C070 115.4(14) . .
C066 C068 C069 122.7(13) . .
C070 C068 C069 121.9(11) . .
N071 C072 C055 121.6(12) . .
N071 C072 C065 118.9(12) . .
C055 C072 C065 119.5(12) . .
C127 C134 C135 113.0(11) . .
C127 C134 C132 125.8(16) . .
C135 C134 C132 120.0(17) . .
C066 C065 C072 120.8(12) . .
C066 C065 C064 125.7(17) . .
C072 C065 C064 113.4(16) . .
C124 N125 C126 121.7(15) . .
C124 N125 Mn2 122.4(14) . .
C126 N125 Mn2 114.3(8) . .
C063 C064 C065 124.6(15) . .
N035 C036 C029 119.8(9) . .
N035 C036 C019 114.8(8) . .
C029 C036 C019 125.4(9) . .
N03 C03 Nb1 173.6(15) . .
C14 N14 Mn4 157.3(9) . 2_455
N17 C17 Nb2 168.0(14) . .
C028 C029 C036 120.2(12) . .
C028 C029 C030 119.2(12) . .
C036 C029 C030 120.5(9) . .
C045 C046 C047 122.6(13) . .
C135 C136 C137 119.5(11) . .
C054 C047 C048 119.6(11) . .
C054 C047 C046 116.6(11) . .
C048 C047 C046 123.7(13) . .
N110 C109 C126 118.2(9) . .
N110 C109 C116 122.8(11) . .
C126 C109 C116 118.9(10) . .
C144 N143 C142 112.0(13) . .
C144 N143 Mn2 121.6(8) . .
C142 N143 Mn2 124.8(10) . .
N16 C16 Nb2 174.5(11) . .
C122 C120 C119 120.7(16) . .
C122 C120 C121 125.9(14) . .
C119 C120 C121 113.2(13) . .
C106 N107 C108 118.2(11) . .
C106 N107 Mn1 125.6(10) . .
C108 N107 Mn1 110.1(7) . .
C061 C062 C063 127.2(16) . .
C061 C062 C055 118.8(14) . .
C063 C062 C055 114.0(14) . .
C117 C118 C119 121.5(14) . .
N071 C070 C068 126.7(11) . .
C072 C055 N056 113.3(11) . .
C072 C055 C062 125.9(12) . .
N056 C055 C062 120.6(13) . .
C136 C135 C134 124.2(11) . .
N038 C039 C040 119(2) . .
C129 C130 C132 126.3(16) . .
C129 C130 C131 107.2(14) . .
C132 C130 C131 125.6(17) . .
C120 C122 C124 119.1(15) . .
C120 C122 C123 118.6(18) . .
C124 C122 C123 122.1(19) . .
C062 C061 C058 127.2(16) . .
C062 C061 C060 109(2) . .
C058 C061 C060 115(2) . .
C048 C050 C052 112.8(15) . .
C048 C050 C051 125.9(17) . .
C052 C050 C051 120.7(17) . .
C064 C063 C062 122.5(15) . .
C028 C027 C026 114.7(14) . .
C065 C066 C068 119.5(14) . .
C065 C066 C067 125.1(17) . .
C068 C066 C067 115.4(18) . .
N053 C052 C050 127.5(19) . .
C050 C048 C047 119.8(13) . .
C050 C048 C049 121.7(17) . .
C047 C048 C049 118.3(16) . .
N125 C124 C122 120.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 C02 2.154(11) .
Nb1 C04 2.201(12) .
Nb1 C07 2.205(13) 2_565
Nb1 C01 2.213(9) .
Nb1 C06 2.221(13) .
Nb1 C05 2.231(11) .
Nb1 C03 2.232(17) .
Nb1 C08 2.244(12) .
Nb2 C17 2.01(3) .
Nb2 C14 2.160(15) .
Nb2 C11 2.206(13) .
Nb2 C12 2.256(15) .
Nb2 C13 2.273(15) .
Nb2 C15 2.279(10) .
Nb2 C18 2.312(11) 2_455
Nb2 C16 2.362(15) .
Mn2 N07 2.121(11) .
Mn2 N110 2.211(8) .
Mn2 N143 2.223(13) .
Mn2 N02 2.253(11) .
Mn2 N128 2.285(11) .
Mn2 N125 2.312(11) .
Mn3 N16 2.088(8) .
Mn3 N18 2.203(10) .
Mn3 N020 2.247(9) .
Mn3 N035 2.251(8) .
Mn3 N002 2.255(7) .
Mn3 N017 2.326(8) .
Mn1 N06 2.129(10) .
Mn1 N04 2.198(9) .
Mn1 N074 2.225(9) .
Mn1 N107 2.324(10) .
Mn1 N089 2.327(9) .
Mn1 N092 2.352(8) .
C04 N04 1.178(12) .
C13 N13 1.110(14) .
N07 C07 1.161(13) .
C001 C008 1.370(14) .
C001 N002 1.383(12) .
C001 C018 1.473(14) .
C018 N017 1.267(12) .
C018 C011 1.499(14) .
C003 N002 1.256(11) .
C003 C004 1.465(15) .
N074 C073 1.341(13) .
N074 C075 1.355(13) .
N18 C18 1.075(11) .
C12 N12 1.099(15) .
C14 N14 1.221(16) .
C06 N06 1.178(14) 2_565
C108 N107 1.346(13) .
C108 C091 1.414(16) .
C108 C101 1.499(15) .
N035 C034 1.324(13) .
N035 C036 1.344(13) .
C05 N05 1.184(14) .
N038 C039 1.348(17) .
N038 C037 1.371(18) .
N038 Mn4 2.232(10) .
N053 C052 1.285(19) .
N053 C054 1.335(18) .
N053 Mn4 2.287(12) .
C01 N01 1.141(14) .
N110 C109 1.349(13) .
N110 C111 1.423(13) .
Mn4 N13 2.042(9) .
Mn4 N14 2.171(12) 2_455
Mn4 N056 2.197(13) .
Mn4 N071 2.284(10) .
C11 N11 1.200(14) .
N092 C093 1.203(12) .
N092 C091 1.390(13) .
N017 C016 1.324(11) .
C18 Nb2 2.312(11) 2_455
C009 C008 1.337(15) .
C009 C010 1.436(15) .
C010 C011 1.280(14) .
C014 C016 1.225(15) .
C014 C012 1.360(18) .
C014 C015 1.547(16) .
C008 C006 1.480(13) .
C07 Nb1 2.205(13) 2_565
C004 C006 1.413(15) .
C004 C005 1.562(14) .
N15 C15 1.100(11) .
C007 C006 1.399(17) .
C093 C094 1.423(17) .
C012 C011 1.548(16) .
C012 C013 1.66(2) .
C019 N020 1.268(12) .
C019 C036 1.399(14) .
C019 C026 1.491(14) .
C111 C112 1.432(14) .
C112 C114 1.233(16) .
C112 C113 1.479(13) .
C083 C090 1.246(15) .
C083 C082 1.51(2) .
C083 C084 1.547(17) .
N08 C08 1.146(14) .
C090 N089 1.306(14) .
C090 C073 1.478(16) .
N089 C088 1.503(16) .
C034 C032 1.342(15) .
C075 C076 1.383(15) .
C054 C047 1.372(14) .
C054 C037 1.47(3) .
C021 C022 1.381(14) .
C021 N020 1.460(14) .
C022 C024 1.345(16) .
C022 C023 1.494(16) .
C024 C026 1.361(16) .
C024 C025 1.556(16) .
C044 C037 1.34(2) .
C044 C045 1.41(2) .
C044 C042 1.55(2) .
C085 C084 1.381(16) .
C086 C084 1.335(18) .
C086 C088 1.389(17) .
C086 C087 1.572(15) .
C076 C078 1.300(15) .
C076 C077 1.491(14) .
C082 C081 1.273(17) .
C026 C027 1.61(3) .
C040 C039 1.38(3) .
C040 C042 1.40(2) .
C040 C041 1.64(2) .
C073 C080 1.500(15) .
C081 C080 1.490(16) .
C078 C080 1.362(15) .
C078 C079 1.577(16) .
C045 C046 1.377(10) .
C043 C042 1.40(2) .
C032 C030 1.373(17) .
C032 C033 1.481(17) .
C101 C102 1.328(17) .
C101 C100 1.369(19) .
C069 C068 1.573(17) .
C114 C116 1.508(17) .
C114 C115 1.540(15) .
C106 N107 1.270(16) .
C106 C104 1.35(2) .
C126 N125 1.329(15) .
C126 C119 1.437(19) .
C126 C109 1.439(16) .
C095 C094 1.50(2) .
C099 C100 1.324(18) .
C099 C098 1.350(16) .
C119 C120 1.40(2) .
C119 C118 1.42(2) .
C091 C098 1.325(16) .
C102 C104 1.409(19) .
C102 C103 1.530(16) .
C02 N02 1.167(13) .
N16 C16 1.104(14) .
C030 C029 1.397(16) .
C030 C031 1.607(17) .
C116 C109 1.454(15) .
C116 C117 1.507(18) .
C127 C144 1.390(17) .
C127 C134 1.408(18) .
C127 N128 1.412(17) .
N128 C129 1.405(16) .
C137 C138 1.355(18) .
C137 C144 1.368(19) .
C137 C136 1.405(9) .
C129 C130 1.38(2) .
C144 N143 1.377(17) .
N06 C06 1.178(14) 2_565
C132 C130 1.39(3) .
C132 C134 1.47(3) .
C132 C133 1.50(3) .
C140 C142 1.344(19) .
C140 C138 1.492(19) .
C140 C141 1.62(2) .
C138 C139 1.517(19) .
C142 N143 1.385(17) .
N056 C057 1.338(18) .
N056 C055 1.452(17) .
C028 C029 1.261(19) .
C028 C027 1.44(3) .
C058 C061 1.26(2) .
C058 C057 1.50(2) .
C058 C059 1.55(3) .
C104 C105 1.53(2) .
C131 C130 1.538(10) .
C121 C120 1.79(2) .
C096 C094 1.36(2) .
C096 C097 1.401(17) .
C096 C098 1.466(16) .
C117 C118 1.189(18) .
N071 C070 1.266(16) .
N071 C072 1.300(15) .
C068 C066 1.38(2) .
C068 C070 1.384(17) .
C072 C055 1.434(18) .
C072 C065 1.45(2) .
C134 C135 1.414(10) .
C065 C066 1.29(2) .
C065 C064 1.533(18) .
N125 C124 1.154(18) .
C064 C063 1.391(10) .
C036 C029 1.373(15) .
C03 N03 1.049(17) .
N14 Mn4 2.171(12) 2_455
C17 N17 1.39(3) .
C046 C047 1.434(15) .
C136 C135 1.376(9) .
C047 C048 1.401(10) .
C120 C122 1.31(3) .
C062 C061 1.25(2) .
C062 C063 1.416(10) .
C062 C055 1.48(2) .
C067 C066 1.48(2) .
C123 C122 1.70(2) .
C049 C048 1.498(10) .
C122 C124 1.49(3) .
C061 C060 1.68(4) .
C050 C048 1.398(10) .
C050 C052 1.46(2) .
C050 C051 1.537(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.090 0.508 0.047 11860 5869 ' '
2 0.072 0.222 0.025 17 3 ' '
3 0.222 0.428 0.275 17 3 ' '
4 0.278 0.072 0.775 17 3 ' '
5 0.428 0.278 0.525 17 3 ' '
6 0.572 0.722 0.525 17 3 ' '
7 0.722 0.928 0.775 17 3 ' '
8 0.778 0.572 0.275 17 3 ' '
9 0.928 0.778 0.025 17 3 ' '
