#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518005.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_4518005
loop_
_publ_author_name
'Martinez, Jorge L.'
'Lutz, Sean A.'
'Beagan, Daniel M.'
'Gao, Xinfeng'
'Pink, Maren'
'Chen, Chun-Hsing'
'Carta, Veronica'
'Moënne-Loccoz, Pierre'
'Smith, Jeremy M.'
_publ_section_title
;
 Stabilization of the Dinitrogen Analogue, Phosphorus Nitride.
;
_journal_issue                   9
_journal_name_full               'ACS central science'
_journal_page_first              1572
_journal_page_last               1577
_journal_paper_doi               10.1021/acscentsci.0c00944
_journal_volume                  6
_journal_year                    2020
_chemical_formula_sum            'C75.03 H144.11 B Fe Mo N14 O0.47 P Si3'
_chemical_formula_weight         1527.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90.5450(10)
_cell_angle_beta                 102.2230(10)
_cell_angle_gamma                114.5370(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5883(6)
_cell_length_b                   15.7107(7)
_cell_length_c                   20.2311(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.46
_cell_volume                     4378.5(3)
_computing_cell_refinement       'SAINT V8.38A (BrukerNano, 2017)'
_computing_data_collection       'BIS v6.2.9 (BrukerNano, 2018)'
_computing_data_reduction        'SAINT V8.38A (BrukerNano, 2017)'
_computing_publication_material  'APEX3 v2018.1-0 (BrukerNano, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.50 degree frames measured for 2 seconds each'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            116586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.036
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20119
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12649
_reflns_number_total             20119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_2
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518005
_shelx_shelxl_version_number     2017/1
_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   0.911
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43732(4) 0.22278(4) 0.33461(3) 0.01186(14) Uani 1 1 d . . . . .
N1 N 0.3474(2) 0.0950(2) 0.43189(18) 0.0141(7) Uani 1 1 d . . . . .
N2 N 0.3925(2) 0.0173(2) 0.36850(18) 0.0149(7) Uani 1 1 d . . . . .
N3 N 0.4358(2) 0.2643(2) 0.47501(17) 0.0132(6) Uani 1 1 d . . . . .
N4 N 0.5739(2) 0.3666(2) 0.46066(17) 0.0119(6) Uani 1 1 d . . . . .
N5 N 0.2738(2) 0.2023(2) 0.39460(18) 0.0141(7) Uani 1 1 d . . . . .
N6 N 0.2381(2) 0.2354(2) 0.29116(18) 0.0154(7) Uani 1 1 d . . . . .
N7 N 0.6271(2) 0.2176(3) 0.32680(19) 0.0194(8) Uani 1 1 d . . . . .
N8 N 0.3643(3) 0.1235(3) 0.19108(19) 0.0194(7) Uani 1 1 d . . . . .
N9 N 0.5045(3) 0.4030(3) 0.26755(19) 0.0196(7) Uani 1 1 d . . . . .
B1 B 0.3334(3) 0.1806(3) 0.4584(3) 0.0155(8) Uani 1 1 d . . . . .
C1 C 0.3920(3) 0.1028(3) 0.3799(2) 0.0128(7) Uani 1 1 d . . . . .
C2 C 0.3161(3) 0.0043(3) 0.4494(2) 0.0164(8) Uani 1 1 d . . . . .
H2 H 0.279892 -0.019532 0.482666 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3452(3) -0.0453(3) 0.4118(2) 0.0166(8) Uani 1 1 d . . . . .
C4 C 0.3347(3) -0.1448(3) 0.4176(2) 0.0218(9) Uani 1 1 d . . . . .
H4 H 0.353047 -0.165153 0.377875 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4028(3) -0.1497(3) 0.4830(3) 0.0275(11) Uani 1 1 d . . . . .
H5A H 0.468487 -0.100546 0.486501 0.041 Uiso 1 1 calc R U . . .
H5B H 0.403978 -0.211545 0.481777 0.041 Uiso 1 1 calc R U . . .
H5C H 0.379533 -0.139964 0.522532 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2294(4) -0.2115(3) 0.4155(3) 0.0379(13) Uani 1 1 d . . . . .
H6A H 0.187374 -0.209405 0.372599 0.057 Uiso 1 1 calc R U . . .
H6B H 0.209655 -0.192075 0.453741 0.057 Uiso 1 1 calc R U . . .
H6C H 0.223496 -0.275811 0.418748 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4312(3) -0.0082(3) 0.3148(2) 0.0178(8) Uani 1 1 d . . . . .
H7 H 0.458630 0.049631 0.291534 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5150(3) -0.0332(4) 0.3440(3) 0.0277(10) Uani 1 1 d . . . . .
H8A H 0.563667 0.017124 0.378704 0.042 Uiso 1 1 calc R U . . .
H8B H 0.544699 -0.040645 0.307448 0.042 Uiso 1 1 calc R U . . .
H8C H 0.490763 -0.092349 0.364510 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3505(4) -0.0835(3) 0.2604(2) 0.0272(10) Uani 1 1 d . . . . .
H9A H 0.313818 -0.054723 0.231027 0.041 Uiso 1 1 calc R U . . .
H9B H 0.306815 -0.132814 0.282462 0.041 Uiso 1 1 calc R U . . .
H9C H 0.379257 -0.111103 0.232938 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4893(3) 0.2920(3) 0.4285(2) 0.0123(7) Uani 1 1 d . . . . .
C11 C 0.4864(3) 0.3197(3) 0.5363(2) 0.0157(8) Uani 1 1 d . . . . .
H11 H 0.463992 0.313062 0.577002 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5725(3) 0.3847(3) 0.5290(2) 0.0155(8) Uani 1 1 d . . . . .
C13 C 0.6500(3) 0.4617(3) 0.5815(2) 0.0182(8) Uani 1 1 d . . . . .
H13 H 0.709775 0.489793 0.563507 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6749(4) 0.4210(3) 0.6477(2) 0.0260(10) Uani 1 1 d . . . . .
H14A H 0.693965 0.370936 0.638008 0.039 Uiso 1 1 calc R U . . .
H14B H 0.617963 0.395062 0.667201 0.039 Uiso 1 1 calc R U . . .
H14C H 0.728658 0.470922 0.680164 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6192(3) 0.5394(3) 0.5944(3) 0.0259(10) Uani 1 1 d . . . . .
H15A H 0.600424 0.561848 0.551097 0.039 Uiso 1 1 calc R U . . .
H15B H 0.673409 0.591657 0.624763 0.039 Uiso 1 1 calc R U . . .
H15C H 0.563849 0.514607 0.615604 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6559(3) 0.4175(3) 0.4294(2) 0.0151(8) Uani 1 1 d . . . . .
H16 H 0.634879 0.389732 0.380846 0.018 Uiso 1 1 calc R U . . .
C17 C 0.6769(3) 0.5213(3) 0.4284(2) 0.0237(10) Uani 1 1 d . . . . .
H17A H 0.615670 0.527674 0.419652 0.036 Uiso 1 1 calc R U . . .
H17B H 0.710522 0.546888 0.392339 0.036 Uiso 1 1 calc R U . . .
H17C H 0.717942 0.555905 0.472422 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7441(3) 0.4010(3) 0.4618(2) 0.0209(9) Uani 1 1 d . . . . .
H18A H 0.726573 0.333247 0.457984 0.031 Uiso 1 1 calc R U . . .
H18B H 0.766530 0.426153 0.509921 0.031 Uiso 1 1 calc R U . . .
H18C H 0.796000 0.432764 0.438385 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3092(3) 0.2229(3) 0.3378(2) 0.0139(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1994(3) 0.3817(2) 0.0189(8) Uani 1 1 d . . . . .
H20 H 0.142275 0.185162 0.413277 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1577(3) 0.2192(3) 0.3188(2) 0.0187(8) Uani 1 1 d . . . . .
C22 C 0.0659(3) 0.2288(3) 0.2859(2) 0.0260(10) Uani 1 1 d . . . . .
H22 H 0.068884 0.244647 0.238418 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0592(5) 0.3080(5) 0.3242(3) 0.0566(19) Uani 1 1 d . . . . .
H23A H 0.117129 0.366556 0.325798 0.085 Uiso 1 1 calc R U . . .
H23B H 0.054716 0.293157 0.370638 0.085 Uiso 1 1 calc R U . . .
H23C H 0.001296 0.315664 0.300991 0.085 Uiso 1 1 calc R U . . .
C24 C -0.0227(4) 0.1357(5) 0.2820(4) 0.0514(17) Uani 1 1 d . . . . .
H24A H -0.014686 0.085474 0.258663 0.077 Uiso 1 1 calc R U . . .
H24B H -0.081038 0.140892 0.256758 0.077 Uiso 1 1 calc R U . . .
H24C H -0.029332 0.120799 0.328122 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2443(3) 0.2580(3) 0.2220(2) 0.0187(8) Uani 1 1 d . . . . .
H25 H 0.308626 0.262756 0.217060 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1664(3) 0.1772(3) 0.1690(2) 0.0245(10) Uani 1 1 d . . . . .
H26A H 0.177874 0.120577 0.174285 0.037 Uiso 1 1 calc R U . . .
H26B H 0.169919 0.195486 0.123141 0.037 Uiso 1 1 calc R U . . .
H26C H 0.101999 0.164241 0.175958 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2443(3) 0.3535(3) 0.2096(3) 0.0249(10) Uani 1 1 d . . . . .
H27A H 0.298990 0.402568 0.242130 0.037 Uiso 1 1 calc R U . . .
H27B H 0.183334 0.352989 0.215603 0.037 Uiso 1 1 calc R U . . .
H27C H 0.250586 0.366419 0.163154 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2922(3) 0.1707(3) 0.5258(2) 0.0174(8) Uani 1 1 d . . . . .
C29 C 0.3106(3) 0.1183(3) 0.5775(2) 0.0234(9) Uani 1 1 d . . . . .
H29 H 0.342225 0.080170 0.569768 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2860(4) 0.1182(4) 0.6393(2) 0.0294(10) Uani 1 1 d . . . . .
H30 H 0.300148 0.080532 0.672504 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2403(4) 0.1737(4) 0.6523(3) 0.0292(10) Uani 1 1 d . . . . .
H31A H 0.221408 0.173270 0.693977 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2226(3) 0.2298(4) 0.6038(2) 0.0267(10) Uani 1 1 d . . . . .
H32 H 0.192895 0.269216 0.612666 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2482(3) 0.2283(3) 0.5424(2) 0.0201(9) Uani 1 1 d . . . . .
H33A H 0.235692 0.267680 0.510069 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5552(3) 0.2192(3) 0.3324(2) 0.0166(8) Uani 1 1 d . . . . .
C35 C 0.7157(3) 0.2218(3) 0.3093(3) 0.0253(9) Uani 1 1 d . . . . .
C36 C 0.7715(4) 0.1941(4) 0.3697(3) 0.0374(12) Uani 1 1 d . . . . .
H36A H 0.789781 0.239068 0.409669 0.056 Uiso 1 1 calc R U . . .
H36B H 0.830190 0.194455 0.359092 0.056 Uiso 1 1 calc R U . . .
H36C H 0.730555 0.130809 0.379136 0.056 Uiso 1 1 calc R U . . .
C37 C 0.7735(4) 0.3219(4) 0.2944(3) 0.0347(12) Uani 1 1 d . . . . .
H37A H 0.791079 0.365796 0.334907 0.052 Uiso 1 1 calc R U . . .
H37B H 0.733999 0.337874 0.256575 0.052 Uiso 1 1 calc R U . . .
H37C H 0.832655 0.326349 0.282071 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6851(4) 0.1528(4) 0.2461(3) 0.0328(12) Uani 1 1 d . . . . .
H38A H 0.647318 0.170912 0.208454 0.049 Uiso 1 1 calc R U . . .
H38B H 0.645240 0.089167 0.255576 0.049 Uiso 1 1 calc R U . . .
H38C H 0.742926 0.153996 0.233596 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3875(3) 0.1581(3) 0.2467(2) 0.0163(8) Uani 1 1 d . . . . .
C40 C 0.3501(3) 0.0892(3) 0.1199(2) 0.0248(9) Uani 1 1 d . . . . .
C41 C 0.2515(4) 0.0050(4) 0.0972(3) 0.0360(12) Uani 1 1 d . . . . .
H41A H 0.248454 -0.044522 0.126999 0.054 Uiso 1 1 calc R U . . .
H41B H 0.242490 -0.019126 0.050237 0.054 Uiso 1 1 calc R U . . .
H41C H 0.200097 0.024527 0.099902 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4330(4) 0.0611(4) 0.1176(3) 0.0303(11) Uani 1 1 d . . . . .
H42A H 0.495362 0.116748 0.131211 0.045 Uiso 1 1 calc R U . . .
H42B H 0.424667 0.035061 0.071291 0.045 Uiso 1 1 calc R U . . .
H42C H 0.431929 0.013656 0.148956 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3578(4) 0.1708(4) 0.0779(3) 0.0317(11) Uani 1 1 d . . . . .
H43A H 0.424585 0.219979 0.090066 0.047 Uiso 1 1 calc R U . . .
H43B H 0.313576 0.196668 0.087075 0.047 Uiso 1 1 calc R U . . .
H43C H 0.340291 0.148397 0.029404 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4771(3) 0.3354(3) 0.2943(2) 0.0161(8) Uani 1 1 d . . . . .
C45 C 0.5408(3) 0.4796(3) 0.2246(2) 0.0238(9) Uani 1 1 d . . . . .
C46 C 0.5263(4) 0.5622(3) 0.2521(3) 0.0345(12) Uani 1 1 d . . . . .
H46A H 0.457755 0.541831 0.252078 0.052 Uiso 1 1 calc R U . . .
H46B H 0.545872 0.613357 0.223203 0.052 Uiso 1 1 calc R U . . .
H46C H 0.566038 0.584600 0.298657 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4824(4) 0.4430(4) 0.1524(3) 0.0336(11) Uani 1 1 d . . . . .
H47A H 0.413831 0.426500 0.150101 0.050 Uiso 1 1 calc R U . . .
H47B H 0.489363 0.386952 0.137900 0.050 Uiso 1 1 calc R U . . .
H47C H 0.506074 0.491647 0.122342 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6474(4) 0.5044(4) 0.2307(3) 0.0344(12) Uani 1 1 d . . . . .
H48A H 0.653916 0.450735 0.211205 0.052 Uiso 1 1 calc R U . . .
H48B H 0.681904 0.519676 0.278815 0.052 Uiso 1 1 calc R U . . .
H48C H 0.675193 0.558960 0.206111 0.052 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25907(3) 0.64716(3) 0.02989(2) 0.01885(12) Uani 1 1 d . . . . .
P1 P 0.3278(3) 0.6763(3) -0.05745(18) 0.0212(7) Uani 0.516(8) 1 d . . P A 1
N14 N 0.3748(17) 0.6977(17) -0.1174(11) 0.0258(8) Uani 0.516(8) 1 d . . P A 1
N14D N 0.3119(11) 0.6676(11) -0.0422(7) 0.0212(7) Uani 0.484(8) 1 d . . P A 2
P1D P 0.3628(5) 0.6880(5) -0.1066(3) 0.0258(8) Uani 0.484(8) 1 d . . P A 2
Si1 Si 0.22169(10) 0.43623(9) -0.03693(7) 0.0264(3) Uani 1 1 d . . . . .
Si2 Si 0.49331(9) 0.78039(9) 0.10024(7) 0.0221(3) Uani 1 1 d . . . . .
Si3 Si 0.15650(9) 0.76557(9) -0.06661(7) 0.0239(3) Uani 1 1 d . . . . .
N10 N 0.1874(3) 0.6170(3) 0.11833(19) 0.0195(7) Uani 1 1 d . . . . .
N11 N 0.2023(3) 0.5050(3) 0.0202(2) 0.0252(8) Uani 1 1 d . . . . .
N12 N 0.3762(3) 0.7144(3) 0.1084(2) 0.0227(8) Uani 1 1 d . . . . .
N13 N 0.1679(3) 0.7097(3) 0.0056(2) 0.0251(8) Uani 1 1 d . . . . .
C49 C 0.1343(3) 0.4588(3) 0.0630(2) 0.0238(9) Uani 1 1 d . . . . .
H49A H 0.132396 0.395935 0.070548 0.029 Uiso 1 1 calc R U . . .
H49B H 0.068233 0.450067 0.039449 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1658(4) 0.5183(3) 0.1315(3) 0.0309(11) Uani 1 1 d . . . . .
H50A H 0.113305 0.494329 0.156153 0.037 Uiso 1 1 calc R U . . .
H50B H 0.224250 0.515037 0.159904 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3587(3) 0.6974(3) 0.1764(2) 0.0244(9) Uani 1 1 d . . . . .
H51A H 0.406285 0.751660 0.209554 0.029 Uiso 1 1 calc R U . . .
H51B H 0.367695 0.640756 0.190147 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2567(3) 0.6832(4) 0.1774(3) 0.0298(10) Uani 1 1 d . . . . .
H52A H 0.240656 0.657891 0.219994 0.036 Uiso 1 1 calc R U . . .
H52B H 0.252286 0.744285 0.175475 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1168(4) 0.7150(4) 0.0572(3) 0.0262(10) Uani 1 1 d . . . . .
H53A H 0.054024 0.715512 0.034831 0.031 Uiso 1 1 calc R U . . .
H53B H 0.155986 0.774269 0.087829 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0985(4) 0.6309(4) 0.0989(3) 0.0312(10) Uani 1 1 d . . . . .
H54A H 0.078769 0.642665 0.140203 0.037 Uiso 1 1 calc R U . . .
H54B H 0.045357 0.573500 0.071586 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3524(4) 0.4711(4) -0.0309(3) 0.0331(11) Uani 1 1 d . . . . .
H55A H 0.379376 0.529808 -0.051481 0.050 Uiso 1 1 calc R U . . .
H55B H 0.360218 0.421403 -0.055048 0.050 Uiso 1 1 calc R U . . .
H55C H 0.386711 0.480528 0.017041 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1729(5) 0.3101(4) -0.0166(4) 0.0483(16) Uani 1 1 d . . . . .
H56A H 0.207253 0.306965 0.029184 0.072 Uiso 1 1 calc R U . . .
H56B H 0.182884 0.271340 -0.049813 0.072 Uiso 1 1 calc R U . . .
H56C H 0.103431 0.286621 -0.018725 0.072 Uiso 1 1 calc R U . . .
C57 C 0.1611(4) 0.4367(4) -0.1267(3) 0.0398(13) Uani 1 1 d . . . . .
H57A H 0.190371 0.500177 -0.140454 0.060 Uiso 1 1 calc R U . . .
H57B H 0.091749 0.417915 -0.130457 0.060 Uiso 1 1 calc R U . . .
H57C H 0.169219 0.392393 -0.156397 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5479(4) 0.7065(4) 0.0693(3) 0.0313(11) Uani 1 1 d . . . . .
H58A H 0.515644 0.681994 0.021520 0.047 Uiso 1 1 calc R U . . .
H58B H 0.539387 0.653789 0.096763 0.047 Uiso 1 1 calc R U . . .
H58C H 0.617304 0.744838 0.073290 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5024(4) 0.8758(3) 0.0460(3) 0.0280(10) Uani 1 1 d . . . . .
H59A H 0.473868 0.849009 -0.001677 0.042 Uiso 1 1 calc R U . . .
H59B H 0.570852 0.919272 0.051397 0.042 Uiso 1 1 calc R U . . .
H59C H 0.467411 0.909848 0.059408 0.042 Uiso 1 1 calc R U . . .
C60 C 0.5744(4) 0.8413(4) 0.1855(3) 0.0388(13) Uani 1 1 d . . . . .
H60A H 0.555091 0.888436 0.201123 0.058 Uiso 1 1 calc R U . . .
H60B H 0.641876 0.872308 0.181539 0.058 Uiso 1 1 calc R U . . .
H60C H 0.568616 0.794902 0.218338 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1100(4) 0.6820(4) -0.1456(3) 0.0346(12) Uani 1 1 d . . . . .
H61A H 0.157469 0.657537 -0.149331 0.052 Uiso 1 1 calc R U . . .
H61B H 0.099682 0.714881 -0.185277 0.052 Uiso 1 1 calc R U . . .
H61C H 0.048431 0.629668 -0.143570 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0640(4) 0.8147(4) -0.0673(3) 0.0353(12) Uani 1 1 d . . . . .
H62A H 0.000993 0.763210 -0.067079 0.053 Uiso 1 1 calc R U . . .
H62B H 0.057757 0.846515 -0.108261 0.053 Uiso 1 1 calc R U . . .
H62C H 0.085306 0.859839 -0.026837 0.053 Uiso 1 1 calc R U . . .
C63 C 0.2711(3) 0.8689(3) -0.0718(3) 0.0272(10) Uani 1 1 d . . . . .
H63A H 0.319874 0.846992 -0.077203 0.041 Uiso 1 1 calc R U . . .
H63B H 0.295604 0.912270 -0.030057 0.041 Uiso 1 1 calc R U . . .
H63C H 0.257751 0.901574 -0.110997 0.041 Uiso 1 1 calc R U . . .
C1S C 0.042(3) -0.1394(18) 0.4730(13) 0.182(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.041350 -0.199848 0.484987 0.273 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.008216 -0.149925 0.431168 0.273 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.105531 -0.097987 0.465720 0.273 Uiso 0.5 1 calc R U P B -1
C2S C 0.0206(14) -0.0933(11) 0.5310(9) 0.103(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.043216 -0.136320 0.538707 0.123 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.070437 -0.084425 0.573231 0.123 Uiso 0.5 1 calc R U P B -1
C3S C 0.0197(14) -0.0034(13) 0.5178(9) 0.100(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.004204 -0.006315 0.467998 0.120 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.088072 0.044270 0.529538 0.120 Uiso 0.5 1 calc R U P B -1
C4S C -0.0351(15) 0.0335(13) 0.5503(9) 0.103(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.005922 0.069182 0.594681 0.123 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.092831 -0.019548 0.558753 0.123 Uiso 0.5 1 calc R U P B -1
C5S C -0.068(2) 0.098(2) 0.5056(15) 0.182(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.103972 0.121687 0.528627 0.273 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.010385 0.151206 0.497802 0.273 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.109045 0.062560 0.461908 0.273 Uiso 0.5 1 calc R U P B -1
C6S C 0.0591(12) 0.8499(15) 0.2374(10) 0.126(4) Uani 0.531(5) 1 d D U P C 1
H6S1 H 0.070916 0.824092 0.280521 0.189 Uiso 0.531(5) 1 calc R U P C 1
H6S2 H 0.050662 0.805544 0.199590 0.189 Uiso 0.531(5) 1 calc R U P C 1
H6S3 H 0.114566 0.909948 0.237252 0.189 Uiso 0.531(5) 1 calc R U P C 1
C7S C -0.0321(11) 0.8658(14) 0.2295(8) 0.118(3) Uani 0.531(5) 1 d D U P C 1
H7S1 H -0.087762 0.805337 0.230485 0.142 Uiso 0.531(5) 1 calc R U P C 1
H7S2 H -0.023816 0.909811 0.268172 0.142 Uiso 0.531(5) 1 calc R U P C 1
C8S C -0.0536(10) 0.9057(12) 0.1638(8) 0.112(3) Uani 0.531(5) 1 d D U P C 1
H8S1 H -0.043271 0.872266 0.126631 0.134 Uiso 0.531(5) 1 calc R U P C 1
H8S2 H -0.007912 0.972994 0.167995 0.134 Uiso 0.531(5) 1 calc R U P C 1
C9S C -0.1567(10) 0.8963(14) 0.1458(9) 0.127(5) Uani 0.531(5) 1 d D U P C 1
H9S1 H -0.202236 0.828682 0.139152 0.153 Uiso 0.531(5) 1 calc R U P C 1
H9S2 H -0.168043 0.926368 0.184248 0.153 Uiso 0.531(5) 1 calc R U P C 1
C10S C -0.1778(14) 0.9402(16) 0.0830(11) 0.188(9) Uani 0.531(5) 1 d D U P C 1
H10A H -0.245206 0.932178 0.073609 0.282 Uiso 0.531(5) 1 calc R U P C 1
H10B H -0.133981 1.007417 0.089591 0.282 Uiso 0.531(5) 1 calc R U P C 1
H10C H -0.168183 0.909707 0.044485 0.282 Uiso 0.531(5) 1 calc R U P C 1
O6D O 0.1239(6) 0.9576(6) 0.2862(5) 0.053(2) Uani 0.469(5) 1 d D U P C 2
C7D C 0.1191(9) 0.9310(10) 0.2196(6) 0.073(3) Uani 0.469(5) 1 d D U P C 2
H7D1 H 0.174466 0.914999 0.220675 0.087 Uiso 0.469(5) 1 calc R U P C 2
H7D2 H 0.131176 0.987509 0.195101 0.087 Uiso 0.469(5) 1 calc R U P C 2
C8D C 0.0308(12) 0.8520(15) 0.1764(8) 0.111(4) Uani 0.469(5) 1 d D U P C 2
H8D1 H 0.045859 0.801165 0.160472 0.133 Uiso 0.469(5) 1 calc R U P C 2
H8D2 H -0.000172 0.874347 0.136796 0.133 Uiso 0.469(5) 1 calc R U P C 2
C9D C -0.0311(13) 0.8211(15) 0.2276(10) 0.118(3) Uani 0.469(5) 1 d D U P C 2
H9D1 H -0.092669 0.827256 0.211896 0.142 Uiso 0.469(5) 1 calc R U P C 2
H9D2 H -0.045950 0.755089 0.236051 0.142 Uiso 0.469(5) 1 calc R U P C 2
C10D C 0.0317(10) 0.8879(12) 0.2905(9) 0.092(4) Uani 0.469(5) 1 d D U P C 2
H10D H -0.005268 0.920426 0.304245 0.110 Uiso 0.469(5) 1 calc R U P C 2
H10E H 0.042254 0.849937 0.327461 0.110 Uiso 0.469(5) 1 calc R U P C 2
C11S C 0.9398(16) 0.6652(17) 0.4721(10) 0.093(2) Uani 0.402(6) 1 d D U P D 1
H11B H 0.985186 0.726365 0.497552 0.140 Uiso 0.402(6) 1 calc R U P D 1
H11C H 0.873358 0.659603 0.464455 0.140 Uiso 0.402(6) 1 calc R U P D 1
H11D H 0.945256 0.614728 0.498220 0.140 Uiso 0.402(6) 1 calc R U P D 1
C12S C 0.9612(13) 0.6583(14) 0.4119(9) 0.093(2) Uani 0.402(6) 1 d D U P D 1
H12A H 0.957181 0.710569 0.386460 0.112 Uiso 0.402(6) 1 calc R U P D 1
H12B H 1.028990 0.665749 0.420183 0.112 Uiso 0.402(6) 1 calc R U P D 1
C13S C 0.9035(11) 0.5776(13) 0.3736(8) 0.093(2) Uani 0.402(6) 1 d D U P D 1
H13B H 0.835501 0.560627 0.375672 0.112 Uiso 0.402(6) 1 calc R U P D 1
H13C H 0.921173 0.527235 0.391703 0.112 Uiso 0.402(6) 1 calc R U P D 1
C14S C 0.9104(10) 0.5834(11) 0.3088(7) 0.067(2) Uani 0.402(6) 1 d D U P D 1
H14D H 0.850667 0.535101 0.278583 0.081 Uiso 0.402(6) 1 calc R U P D 1
H14E H 0.917302 0.646117 0.295767 0.081 Uiso 0.402(6) 1 calc R U P D 1
C15S C 0.9873(14) 0.5702(16) 0.3014(10) 0.074(3) Uani 0.402(6) 1 d D U P D 1
H15D H 0.992102 0.574509 0.253974 0.111 Uiso 0.402(6) 1 calc R U P D 1
H15E H 1.046300 0.618579 0.331061 0.111 Uiso 0.402(6) 1 calc R U P D 1
H15F H 0.979815 0.507814 0.313916 0.111 Uiso 0.402(6) 1 calc R U P D 1
C11D C 0.9844(11) 0.6582(11) 0.4942(8) 0.093(2) Uani 0.598(6) 1 d D U P D 2
H11E H 0.998682 0.651421 0.542928 0.140 Uiso 0.598(6) 1 calc R U P D 2
H11F H 1.025408 0.722309 0.486426 0.140 Uiso 0.598(6) 1 calc R U P D 2
H11G H 0.915905 0.645788 0.478537 0.140 Uiso 0.598(6) 1 calc R U P D 2
C12D C 1.0024(10) 0.5959(10) 0.4594(6) 0.093(2) Uani 0.598(6) 1 d D U P D 2
H12C H 1.071029 0.608566 0.478607 0.112 Uiso 0.598(6) 1 calc R U P D 2
H12D H 0.962405 0.532659 0.470781 0.112 Uiso 0.598(6) 1 calc R U P D 2
C13D C 0.9894(11) 0.5895(11) 0.3927(6) 0.093(2) Uani 0.598(6) 1 d D U P D 2
H13D H 1.020843 0.653789 0.379670 0.112 Uiso 0.598(6) 1 calc R U P D 2
H13E H 0.918953 0.565280 0.372375 0.112 Uiso 0.598(6) 1 calc R U P D 2
C14D C 1.0228(8) 0.5349(7) 0.3644(5) 0.067(2) Uani 0.598(6) 1 d D U P D 2
H14F H 0.986146 0.468890 0.372432 0.081 Uiso 0.598(6) 1 calc R U P D 2
H14G H 1.091769 0.554508 0.387514 0.081 Uiso 0.598(6) 1 calc R U P D 2
C15D C 1.0154(10) 0.5387(10) 0.2959(6) 0.074(3) Uani 0.598(6) 1 d D U P D 2
H15G H 1.040961 0.497504 0.279063 0.111 Uiso 0.598(6) 1 calc R U P D 2
H15H H 0.947162 0.517791 0.272248 0.111 Uiso 0.598(6) 1 calc R U P D 2
H15I H 1.052944 0.603538 0.287352 0.111 Uiso 0.598(6) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
_geom_angle_publ_flag
C34 Fe1 C44 88.95(18) . . ?
C34 Fe1 C39 87.57(17) . . ?
C44 Fe1 C39 87.94(18) . . ?
C34 Fe1 C10 93.00(17) . . ?
C44 Fe1 C10 92.02(17) . . ?
C39 Fe1 C10 179.44(17) . . ?
C34 Fe1 C19 178.34(17) . . ?
C44 Fe1 C19 92.69(17) . . ?
C39 Fe1 C19 92.25(17) . . ?
C10 Fe1 C19 87.19(16) . . ?
C34 Fe1 C1 92.65(17) . . ?
C44 Fe1 C1 178.09(17) . . ?
C39 Fe1 C1 93.17(17) . . ?
C10 Fe1 C1 86.86(16) . . ?
C19 Fe1 C1 85.72(16) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 B1 119.5(3) . . ?
C2 N1 B1 130.8(4) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C7 124.7(3) . . ?
C3 N2 C7 124.4(3) . . ?
C10 N3 C11 109.9(3) . . ?
C10 N3 B1 122.2(3) . . ?
C11 N3 B1 127.8(4) . . ?
C10 N4 C12 109.9(3) . . ?
C10 N4 C16 124.8(3) . . ?
C12 N4 C16 125.2(3) . . ?
C19 N5 C20 109.2(3) . . ?
C19 N5 B1 120.1(3) . . ?
C20 N5 B1 130.6(4) . . ?
C19 N6 C21 110.3(3) . . ?
C19 N6 C25 124.3(3) . . ?
C21 N6 C25 125.3(3) . . ?
C34 N7 C35 170.9(5) . . ?
C39 N8 C40 171.2(4) . . ?
C44 N9 C45 170.5(4) . . ?
N5 B1 N3 106.2(3) . . ?
N5 B1 N1 103.8(3) . . ?
N3 B1 N1 105.6(3) . . ?
N5 B1 C28 116.2(3) . . ?
N3 B1 C28 107.5(3) . . ?
N1 B1 C28 116.7(4) . . ?
N1 C1 N2 105.3(3) . . ?
N1 C1 Fe1 121.1(3) . . ?
N2 C1 Fe1 133.5(3) . . ?
C3 C2 N1 109.1(4) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.1(4) . . ?
C2 C3 C4 127.7(4) . . ?
N2 C3 C4 127.2(4) . . ?
C3 C4 C6 110.4(4) . . ?
C3 C4 C5 110.8(4) . . ?
C6 C4 C5 110.7(4) . . ?
C3 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 112.1(4) . . ?
N2 C7 C9 111.6(4) . . ?
C8 C7 C9 113.4(4) . . ?
N2 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 106.0(3) . . ?
N3 C10 Fe1 119.6(3) . . ?
N4 C10 Fe1 134.4(3) . . ?
C12 C11 N3 108.9(4) . . ?
C12 C11 H11 125.5 . . ?
N3 C11 H11 125.5 . . ?
C11 C12 N4 105.2(3) . . ?
C11 C12 C13 127.6(4) . . ?
N4 C12 C13 127.1(4) . . ?
C12 C13 C15 111.1(4) . . ?
C12 C13 C14 110.4(4) . . ?
C15 C13 C14 111.1(4) . . ?
C12 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C18 111.4(3) . . ?
N4 C16 C17 111.4(3) . . ?
C18 C16 C17 113.7(3) . . ?
N4 C16 H16 106.6 . . ?
C18 C16 H16 106.6 . . ?
C17 C16 H16 106.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N6 105.0(3) . . ?
N5 C19 Fe1 120.8(3) . . ?
N6 C19 Fe1 134.1(3) . . ?
C21 C20 N5 110.4(4) . . ?
C21 C20 H20 124.8 . . ?
N5 C20 H20 124.8 . . ?
C20 C21 N6 105.1(4) . . ?
C20 C21 C22 127.2(4) . . ?
N6 C21 C22 127.6(4) . . ?
C23 C22 C21 110.3(4) . . ?
C23 C22 C24 111.6(5) . . ?
C21 C22 C24 110.2(4) . . ?
C23 C22 H22 108.2 . . ?
C21 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C27 112.4(4) . . ?
N6 C25 C26 111.1(4) . . ?
C27 C25 C26 113.3(4) . . ?
N6 C25 H25 106.5 . . ?
C27 C25 H25 106.5 . . ?
C26 C25 H25 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.2(4) . . ?
C29 C28 B1 123.6(4) . . ?
C33 C28 B1 121.4(4) . . ?
C30 C29 C28 124.4(4) . . ?
C30 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 122.9(4) . . ?
C32 C33 H33A 118.6 . . ?
C28 C33 H33A 118.6 . . ?
N7 C34 Fe1 175.8(4) . . ?
N7 C35 C36 107.5(4) . . ?
N7 C35 C38 107.9(4) . . ?
C36 C35 C38 111.1(4) . . ?
N7 C35 C37 107.9(4) . . ?
C36 C35 C37 112.1(4) . . ?
C38 C35 C37 110.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.0(4) . . ?
N8 C40 C43 107.2(4) . . ?
N8 C40 C41 109.2(4) . . ?
C43 C40 C41 112.2(4) . . ?
N8 C40 C42 106.8(4) . . ?
C43 C40 C42 110.1(4) . . ?
C41 C40 C42 111.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 Fe1 176.2(4) . . ?
N9 C45 C47 107.5(4) . . ?
N9 C45 C48 107.4(4) . . ?
C47 C45 C48 111.2(4) . . ?
N9 C45 C46 106.9(4) . . ?
C47 C45 C46 111.9(4) . . ?
C48 C45 C46 111.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N14D Mo1 N11 98.7(5) . . ?
N14D Mo1 N13 99.9(5) . . ?
N11 Mo1 N13 118.53(16) . . ?
N14D Mo1 N12 102.4(5) . . ?
N11 Mo1 N12 116.02(16) . . ?
N13 Mo1 N12 116.03(16) . . ?
N11 Mo1 P1 100.11(15) . . ?
N13 Mo1 P1 99.95(15) . . ?
N12 Mo1 P1 100.92(15) . . ?
N14D Mo1 N10 177.8(5) . . ?
N11 Mo1 N10 79.74(15) . . ?
N13 Mo1 N10 79.66(15) . . ?
N12 Mo1 N10 79.64(14) . . ?
P1 Mo1 N10 179.43(14) . . ?
N14 P1 Mo1 179.1(9) . . ?
P1D N14D Mo1 178.5(12) . . ?
N11 Si1 C55 112.5(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 108.9(3) . . ?
N11 Si1 C56 110.0(2) . . ?
C55 Si1 C56 104.7(3) . . ?
C57 Si1 C56 107.6(3) . . ?
N12 Si2 C59 112.9(2) . . ?
N12 Si2 C58 112.6(2) . . ?
C59 Si2 C58 110.0(2) . . ?
N12 Si2 C60 109.9(2) . . ?
C59 Si2 C60 105.0(3) . . ?
C58 Si2 C60 105.9(3) . . ?
N13 Si3 C61 111.6(2) . . ?
N13 Si3 C63 113.8(2) . . ?
C61 Si3 C63 109.8(2) . . ?
N13 Si3 C62 109.7(2) . . ?
C61 Si3 C62 106.1(2) . . ?
C63 Si3 C62 105.5(2) . . ?
C54 N10 C52 111.6(4) . . ?
C54 N10 C50 111.4(4) . . ?
C52 N10 C50 110.9(4) . . ?
C54 N10 Mo1 107.5(3) . . ?
C52 N10 Mo1 107.4(3) . . ?
C50 N10 Mo1 107.8(3) . . ?
C49 N11 Si1 119.0(3) . . ?
C49 N11 Mo1 115.4(3) . . ?
Si1 N11 Mo1 125.4(2) . . ?
C51 N12 Si2 119.2(3) . . ?
C51 N12 Mo1 115.5(3) . . ?
Si2 N12 Mo1 125.1(2) . . ?
C53 N13 Si3 119.1(3) . . ?
C53 N13 Mo1 116.0(3) . . ?
Si3 N13 Mo1 124.6(2) . . ?
N11 C49 C50 110.4(4) . . ?
N11 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N11 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N10 C50 C49 108.2(4) . . ?
N10 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
N10 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
N12 C51 C52 110.7(4) . . ?
N12 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 109.3(4) . . ?
N10 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
N10 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
N13 C53 C54 110.6(4) . . ?
N13 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N13 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N10 C54 C53 109.3(4) . . ?
N10 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
N10 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 113.4(9) . . ?
C3S C2S H2S1 108.9 . . ?
C1S C2S H2S1 108.9 . . ?
C3S C2S H2S2 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 121.5(11) . . ?
C2S C3S H3S1 106.9 . . ?
C4S C3S H3S1 106.9 . . ?
C2S C3S H3S2 106.9 . . ?
C4S C3S H3S2 106.9 . . ?
H3S1 C3S H3S2 106.7 . . ?
C3S C4S C5S 111.3(9) . . ?
C3S C4S H4S1 109.4 . . ?
C5S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
C5S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S C6S 111.6(9) . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 108.0 . . ?
C7S C8S C9S 111.9(9) . . ?
C7S C8S H8S1 109.2 . . ?
C9S C8S H8S1 109.2 . . ?
C7S C8S H8S2 109.2 . . ?
C9S C8S H8S2 109.2 . . ?
H8S1 C8S H8S2 107.9 . . ?
C10S C9S C8S 112.7(9) . . ?
C10S C9S H9S1 109.1 . . ?
C8S C9S H9S1 109.1 . . ?
C10S C9S H9S2 109.0 . . ?
C8S C9S H9S2 109.0 . . ?
H9S1 C9S H9S2 107.8 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C7D O6D C10D 97.5(11) . . ?
O6D C7D C8D 121.9(11) . . ?
O6D C7D H7D1 106.9 . . ?
C8D C7D H7D1 106.9 . . ?
O6D C7D H7D2 106.9 . . ?
C8D C7D H7D2 106.8 . . ?
H7D1 C7D H7D2 106.7 . . ?
C7D C8D C9D 99.7(9) . . ?
C7D C8D H8D1 111.8 . . ?
C9D C8D H8D1 111.9 . . ?
C7D C8D H8D2 111.9 . . ?
C9D C8D H8D2 111.8 . . ?
H8D1 C8D H8D2 109.6 . . ?
C10D C9D C8D 103.3(10) . . ?
C10D C9D H9D1 111.1 . . ?
C8D C9D H9D1 111.1 . . ?
C10D C9D H9D2 111.1 . . ?
C8D C9D H9D2 111.1 . . ?
H9D1 C9D H9D2 109.1 . . ?
O6D C10D C9D 117.6(12) . . ?
O6D C10D H10D 107.9 . . ?
C9D C10D H10D 107.9 . . ?
O6D C10D H10E 107.9 . . ?
C9D C10D H10E 107.9 . . ?
H10D C10D H10E 107.2 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 113.9(15) . . ?
C13S C12S H12A 108.8 . . ?
C11S C12S H12A 108.8 . . ?
C13S C12S H12B 108.8 . . ?
C11S C12S H12B 108.8 . . ?
H12A C12S H12B 107.7 . . ?
C12S C13S C14S 111.3(15) . . ?
C12S C13S H13B 109.4 . . ?
C14S C13S H13B 109.4 . . ?
C12S C13S H13C 109.4 . . ?
C14S C13S H13C 109.4 . . ?
H13B C13S H13C 108.0 . . ?
C15S C14S C13S 109.7(13) . . ?
C15S C14S H14D 109.7 . . ?
C13S C14S H14D 109.7 . . ?
C15S C14S H14E 109.7 . . ?
C13S C14S H14E 109.7 . . ?
H14D C14S H14E 108.2 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 122.5(11) . . ?
C13D C12D H12C 106.7 . . ?
C11D C12D H12C 106.7 . . ?
C13D C12D H12D 106.7 . . ?
C11D C12D H12D 106.7 . . ?
H12C C12D H12D 106.6 . . ?
C12D C13D C14D 117.4(13) . . ?
C12D C13D H13D 108.0 . . ?
C14D C13D H13D 108.0 . . ?
C12D C13D H13E 107.9 . . ?
C14D C13D H13E 108.0 . . ?
H13D C13D H13E 107.2 . . ?
C13D C14D C15D 114.3(11) . . ?
C13D C14D H14F 108.7 . . ?
C15D C14D H14F 108.7 . . ?
C13D C14D H14G 108.7 . . ?
C15D C14D H14G 108.7 . . ?
H14F C14D H14G 107.6 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C34 1.872(4) . ?
Fe1 C44 1.874(4) . ?
Fe1 C39 1.877(4) . ?
Fe1 C10 2.006(4) . ?
Fe1 C19 2.013(4) . ?
Fe1 C1 2.022(4) . ?
N1 C1 1.359(5) . ?
N1 C2 1.378(5) . ?
N1 B1 1.558(6) . ?
N2 C1 1.365(5) . ?
N2 C3 1.401(5) . ?
N2 C7 1.475(5) . ?
N3 C10 1.345(5) . ?
N3 C11 1.383(5) . ?
N3 B1 1.553(6) . ?
N4 C10 1.369(5) . ?
N4 C12 1.415(5) . ?
N4 C16 1.475(5) . ?
N5 C19 1.362(5) . ?
N5 C20 1.376(5) . ?
N5 B1 1.552(6) . ?
N6 C19 1.378(5) . ?
N6 C21 1.407(5) . ?
N6 C25 1.460(5) . ?
N7 C34 1.159(5) . ?
N7 C35 1.474(5) . ?
N8 C39 1.160(5) . ?
N8 C40 1.470(6) . ?
N9 C44 1.156(5) . ?
N9 C45 1.479(6) . ?
B1 C28 1.608(7) . ?
C2 C3 1.349(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.512(6) . ?
C4 C6 1.528(6) . ?
C4 C5 1.536(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.522(6) . ?
C7 C9 1.531(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.347(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.507(6) . ?
C13 C15 1.525(6) . ?
C13 C14 1.534(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.519(6) . ?
C16 C17 1.524(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.328(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.514(6) . ?
C22 C23 1.512(7) . ?
C22 C24 1.526(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.524(6) . ?
C25 C26 1.542(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(6) . ?
C28 C33 1.419(6) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C36 1.520(7) . ?
C35 C38 1.524(7) . ?
C35 C37 1.525(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C43 1.523(7) . ?
C40 C41 1.524(7) . ?
C40 C42 1.539(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C47 1.509(7) . ?
C45 C48 1.517(7) . ?
C45 C46 1.526(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Mo1 N14D 1.791(13) . ?
Mo1 N11 2.021(4) . ?
Mo1 N13 2.025(4) . ?
Mo1 N12 2.027(4) . ?
Mo1 P1 2.211(3) . ?
Mo1 N10 2.257(4) . ?
P1 N14 1.516(15) . ?
N14D P1D 1.631(13) . ?
Si1 N11 1.729(4) . ?
Si1 C55 1.853(5) . ?
Si1 C57 1.863(6) . ?
Si1 C56 1.889(6) . ?
Si2 N12 1.730(4) . ?
Si2 C59 1.841(5) . ?
Si2 C58 1.871(5) . ?
Si2 C60 1.879(5) . ?
Si3 N13 1.726(4) . ?
Si3 C61 1.866(5) . ?
Si3 C63 1.874(5) . ?
Si3 C62 1.896(5) . ?
N10 C54 1.465(6) . ?
N10 C52 1.474(6) . ?
N10 C50 1.483(6) . ?
N11 C49 1.470(6) . ?
N12 C51 1.465(6) . ?
N13 C53 1.462(6) . ?
C49 C50 1.532(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.516(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.534(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C1S C2S 1.536(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.445(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.462(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.533(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.519(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.507(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.515(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.492(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.385(8) . ?
O6D C10D 1.422(8) . ?
C7D C8D 1.500(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.511(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.507(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.345(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.324(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.339(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.335(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.354(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.317(8) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.349(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.370(8) . ?
C14D H14F 0.9900 . ?
C14D H14G 0.9900 . ?
C15D H15G 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N5 B1 N3 52.8(5) . . . . ?
C20 N5 B1 N3 -131.7(4) . . . . ?
C19 N5 B1 N1 -58.3(4) . . . . ?
C20 N5 B1 N1 117.2(4) . . . . ?
C19 N5 B1 C28 172.2(3) . . . . ?
C20 N5 B1 C28 -12.3(6) . . . . ?
C10 N3 B1 N5 -53.9(5) . . . . ?
C11 N3 B1 N5 127.0(4) . . . . ?
C10 N3 B1 N1 55.9(5) . . . . ?
C11 N3 B1 N1 -123.2(4) . . . . ?
C10 N3 B1 C28 -178.9(3) . . . . ?
C11 N3 B1 C28 2.1(5) . . . . ?
C1 N1 B1 N5 58.1(4) . . . . ?
C2 N1 B1 N5 -117.2(4) . . . . ?
C1 N1 B1 N3 -53.3(5) . . . . ?
C2 N1 B1 N3 131.3(4) . . . . ?
C1 N1 B1 C28 -172.6(3) . . . . ?
C2 N1 B1 C28 12.0(6) . . . . ?
C2 N1 C1 N2 -3.4(4) . . . . ?
B1 N1 C1 N2 -179.6(3) . . . . ?
C2 N1 C1 Fe1 174.6(3) . . . . ?
B1 N1 C1 Fe1 -1.6(5) . . . . ?
C3 N2 C1 N1 2.0(4) . . . . ?
C7 N2 C1 N1 178.0(3) . . . . ?
C3 N2 C1 Fe1 -175.6(3) . . . . ?
C7 N2 C1 Fe1 0.4(6) . . . . ?
C1 N1 C2 C3 3.6(5) . . . . ?
B1 N1 C2 C3 179.3(4) . . . . ?
N1 C2 C3 N2 -2.2(5) . . . . ?
N1 C2 C3 C4 174.6(4) . . . . ?
C1 N2 C3 C2 0.1(5) . . . . ?
C7 N2 C3 C2 -175.9(4) . . . . ?
C1 N2 C3 C4 -176.7(4) . . . . ?
C7 N2 C3 C4 7.3(6) . . . . ?
C2 C3 C4 C6 52.2(6) . . . . ?
N2 C3 C4 C6 -131.7(5) . . . . ?
C2 C3 C4 C5 -70.8(6) . . . . ?
N2 C3 C4 C5 105.2(5) . . . . ?
C1 N2 C7 C8 118.7(4) . . . . ?
C3 N2 C7 C8 -65.9(5) . . . . ?
C1 N2 C7 C9 -112.9(4) . . . . ?
C3 N2 C7 C9 62.6(5) . . . . ?
C11 N3 C10 N4 -0.9(4) . . . . ?
B1 N3 C10 N4 179.9(3) . . . . ?
C11 N3 C10 Fe1 178.3(3) . . . . ?
B1 N3 C10 Fe1 -0.9(5) . . . . ?
C12 N4 C10 N3 0.5(4) . . . . ?
C16 N4 C10 N3 177.9(3) . . . . ?
C12 N4 C10 Fe1 -178.6(3) . . . . ?
C16 N4 C10 Fe1 -1.2(6) . . . . ?
C10 N3 C11 C12 1.1(5) . . . . ?
B1 N3 C11 C12 -179.8(4) . . . . ?
N3 C11 C12 N4 -0.7(4) . . . . ?
N3 C11 C12 C13 178.1(4) . . . . ?
C10 N4 C12 C11 0.1(4) . . . . ?
C16 N4 C12 C11 -177.3(3) . . . . ?
C10 N4 C12 C13 -178.6(4) . . . . ?
C16 N4 C12 C13 4.0(6) . . . . ?
C11 C12 C13 C15 -72.5(6) . . . . ?
N4 C12 C13 C15 106.0(5) . . . . ?
C11 C12 C13 C14 51.2(6) . . . . ?
N4 C12 C13 C14 -130.3(4) . . . . ?
C10 N4 C16 C18 -112.0(4) . . . . ?
C12 N4 C16 C18 65.0(5) . . . . ?
C10 N4 C16 C17 119.8(4) . . . . ?
C12 N4 C16 C17 -63.2(5) . . . . ?
C20 N5 C19 N6 2.0(4) . . . . ?
B1 N5 C19 N6 178.3(3) . . . . ?
C20 N5 C19 Fe1 -174.9(3) . . . . ?
B1 N5 C19 Fe1 1.4(5) . . . . ?
C21 N6 C19 N5 -2.0(4) . . . . ?
C25 N6 C19 N5 -179.4(4) . . . . ?
C21 N6 C19 Fe1 174.3(3) . . . . ?
C25 N6 C19 Fe1 -3.2(6) . . . . ?
C19 N5 C20 C21 -1.2(5) . . . . ?
B1 N5 C20 C21 -177.1(4) . . . . ?
N5 C20 C21 N6 0.0(5) . . . . ?
N5 C20 C21 C22 -176.3(4) . . . . ?
C19 N6 C21 C20 1.3(5) . . . . ?
C25 N6 C21 C20 178.7(4) . . . . ?
C19 N6 C21 C22 177.6(4) . . . . ?
C25 N6 C21 C22 -5.1(7) . . . . ?
C20 C21 C22 C23 61.3(7) . . . . ?
N6 C21 C22 C23 -114.2(6) . . . . ?
C20 C21 C22 C24 -62.4(6) . . . . ?
N6 C21 C22 C24 122.1(5) . . . . ?
C19 N6 C25 C27 -116.9(4) . . . . ?
C21 N6 C25 C27 66.0(5) . . . . ?
C19 N6 C25 C26 114.9(4) . . . . ?
C21 N6 C25 C26 -62.2(5) . . . . ?
N5 B1 C28 C29 154.4(4) . . . . ?
N3 B1 C28 C29 -86.9(5) . . . . ?
N1 B1 C28 C29 31.4(6) . . . . ?
N5 B1 C28 C33 -36.8(6) . . . . ?
N3 B1 C28 C33 81.9(5) . . . . ?
N1 B1 C28 C33 -159.8(4) . . . . ?
C33 C28 C29 C30 2.2(7) . . . . ?
B1 C28 C29 C30 171.7(4) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C30 C31 C32 C33 1.6(7) . . . . ?
C31 C32 C33 C28 0.4(7) . . . . ?
C29 C28 C33 C32 -2.2(6) . . . . ?
B1 C28 C33 C32 -172.0(4) . . . . ?
C55 Si1 N11 C49 -130.8(4) . . . . ?
C57 Si1 N11 C49 105.6(4) . . . . ?
C56 Si1 N11 C49 -14.5(5) . . . . ?
C55 Si1 N11 Mo1 53.4(3) . . . . ?
C57 Si1 N11 Mo1 -70.2(3) . . . . ?
C56 Si1 N11 Mo1 169.8(3) . . . . ?
C59 Si2 N12 C51 -129.5(4) . . . . ?
C58 Si2 N12 C51 105.2(4) . . . . ?
C60 Si2 N12 C51 -12.6(4) . . . . ?
C59 Si2 N12 Mo1 56.1(3) . . . . ?
C58 Si2 N12 Mo1 -69.2(3) . . . . ?
C60 Si2 N12 Mo1 173.0(3) . . . . ?
C61 Si3 N13 C53 -123.3(4) . . . . ?
C63 Si3 N13 C53 111.8(4) . . . . ?
C62 Si3 N13 C53 -6.0(4) . . . . ?
C61 Si3 N13 Mo1 63.5(3) . . . . ?
C63 Si3 N13 Mo1 -61.5(3) . . . . ?
C62 Si3 N13 Mo1 -179.3(3) . . . . ?
Si1 N11 C49 C50 148.9(3) . . . . ?
Mo1 N11 C49 C50 -34.9(5) . . . . ?
C54 N10 C50 C49 80.3(5) . . . . ?
C52 N10 C50 C49 -154.8(4) . . . . ?
Mo1 N10 C50 C49 -37.5(4) . . . . ?
N11 C49 C50 N10 47.8(5) . . . . ?
Si2 N12 C51 C52 152.2(3) . . . . ?
Mo1 N12 C51 C52 -32.9(5) . . . . ?
C54 N10 C52 C51 -155.1(4) . . . . ?
C50 N10 C52 C51 80.1(5) . . . . ?
Mo1 N10 C52 C51 -37.4(4) . . . . ?
N12 C51 C52 N10 46.8(5) . . . . ?
Si3 N13 C53 C54 155.2(3) . . . . ?
Mo1 N13 C53 C54 -31.0(5) . . . . ?
C52 N10 C54 C53 79.8(5) . . . . ?
C50 N10 C54 C53 -155.6(4) . . . . ?
Mo1 N10 C54 C53 -37.7(4) . . . . ?
N13 C53 C54 N10 45.8(5) . . . . ?
C1S C2S C3S C4S 155(2) . . . . ?
C2S C3S C4S C5S -152(2) . . . . ?
C6S C7S C8S C9S 163.9(17) . . . . ?
C7S C8S C9S C10S 176.8(19) . . . . ?
C10D O6D C7D C8D 3(2) . . . . ?
O6D C7D C8D C9D -2(3) . . . . ?
C7D C8D C9D C10D 1(3) . . . . ?
C7D O6D C10D C9D -2(2) . . . . ?
C8D C9D C10D O6D 1(3) . . . . ?
C11S C12S C13S C14S 164(2) . . . . ?
C12S C13S C14S C15S 83(2) . . . . ?
C11D C12D C13D C14D 170.7(14) . . . . ?
C12D C13D C14D C15D -173.9(14) . . . . ?
