#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518010.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_4518010
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            'C75.05 H144.21 B Fe Mo N14 O0.45 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                90.572(2)
_cell_angle_beta                 102.466(2)
_cell_angle_gamma                114.617(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6017(11)
_cell_length_b                   15.7015(12)
_cell_length_c                   20.3141(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.46
_cell_volume                     4389.3(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.984
_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  0.1364
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_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            139898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.699
_diffrn_reflns_theta_min         1.033
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.156
_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         1.600
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20246
_refine_ls_number_restraints     1091
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12197
_reflns_number_total             20246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_7
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518010
_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 0.43718(4) 0.22282(4) 0.33478(3) 0.01550(15) Uani 1 1 d . . . . .
N1 N 0.3470(3) 0.0945(2) 0.43142(19) 0.0168(7) Uani 1 1 d . . . . .
N2 N 0.3924(3) 0.0171(2) 0.36851(19) 0.0177(7) Uani 1 1 d . . . . .
N3 N 0.4356(3) 0.2640(2) 0.47462(18) 0.0155(7) Uani 1 1 d . . . . .
N4 N 0.5741(3) 0.3666(2) 0.46090(18) 0.0158(7) Uani 1 1 d . . . . .
N5 N 0.2735(3) 0.2021(2) 0.39416(19) 0.0176(7) Uani 1 1 d . . . . .
N6 N 0.2377(3) 0.2352(3) 0.29103(19) 0.0196(7) Uani 1 1 d . . . . .
N7 N 0.6270(3) 0.2171(3) 0.3284(2) 0.0248(8) Uani 1 1 d . . . . .
N8 N 0.3628(3) 0.1222(3) 0.1915(2) 0.0235(8) Uani 1 1 d . . . . .
N9 N 0.5044(3) 0.4040(3) 0.2687(2) 0.0239(8) Uani 1 1 d . . . . .
B1 B 0.3337(4) 0.1808(3) 0.4581(3) 0.0177(8) Uani 1 1 d . . . . .
C1 C 0.3921(3) 0.1030(3) 0.3800(2) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.3165(3) 0.0040(3) 0.4486(2) 0.0209(9) Uani 1 1 d . . . . .
H2 H 0.280471 -0.019887 0.481801 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3449(3) -0.0453(3) 0.4117(2) 0.0210(9) Uani 1 1 d . . . . .
C4 C 0.3347(3) -0.1453(3) 0.4175(2) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.353300 -0.165491 0.378041 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4025(4) -0.1496(3) 0.4827(3) 0.0282(11) Uani 1 1 d . . . . .
H5A H 0.467931 -0.099478 0.486906 0.042 Uiso 1 1 calc R U . . .
H5B H 0.404811 -0.211032 0.481240 0.042 Uiso 1 1 calc R U . . .
H5C H 0.378310 -0.141153 0.521810 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2296(4) -0.2123(4) 0.4151(3) 0.0417(15) Uani 1 1 d . . . . .
H6A H 0.187725 -0.211866 0.371601 0.063 Uiso 1 1 calc R U . . .
H6B H 0.209189 -0.191744 0.452256 0.063 Uiso 1 1 calc R U . . .
H6C H 0.224268 -0.276224 0.419729 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4317(3) -0.0081(3) 0.3152(2) 0.0217(9) Uani 1 1 d . . . . .
H7 H 0.459535 0.049774 0.292221 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5151(4) -0.0335(4) 0.3451(3) 0.0313(11) Uani 1 1 d . . . . .
H8A H 0.560473 0.013794 0.382978 0.047 Uiso 1 1 calc R U . . .
H8B H 0.549080 -0.035086 0.310123 0.047 Uiso 1 1 calc R U . . .
H8C H 0.489355 -0.095619 0.361467 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3507(4) -0.0838(4) 0.2608(3) 0.0310(11) Uani 1 1 d . . . . .
H9A H 0.312020 -0.055740 0.232779 0.046 Uiso 1 1 calc R U . . .
H9B H 0.308780 -0.134602 0.282743 0.046 Uiso 1 1 calc R U . . .
H9C H 0.379444 -0.109417 0.232172 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4892(3) 0.2915(3) 0.4282(2) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.4859(3) 0.3200(3) 0.5361(2) 0.0186(8) Uani 1 1 d . . . . .
H11 H 0.463158 0.314118 0.576361 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5730(3) 0.3847(3) 0.5288(2) 0.0177(8) Uani 1 1 d . . . . .
C13 C 0.6503(3) 0.4614(3) 0.5818(2) 0.0210(9) Uani 1 1 d . . . . .
H13 H 0.710295 0.489573 0.564321 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6748(4) 0.4209(4) 0.6472(3) 0.0293(11) Uani 1 1 d . . . . .
H14A H 0.695132 0.371748 0.637797 0.044 Uiso 1 1 calc R U . . .
H14B H 0.617391 0.393745 0.665923 0.044 Uiso 1 1 calc R U . . .
H14C H 0.727750 0.471222 0.680163 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6196(4) 0.5396(3) 0.5942(3) 0.0288(11) Uani 1 1 d . . . . .
H15A H 0.596369 0.558548 0.550559 0.043 Uiso 1 1 calc R U . . .
H15B H 0.675286 0.593974 0.621742 0.043 Uiso 1 1 calc R U . . .
H15C H 0.567312 0.516435 0.618082 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6560(3) 0.4179(3) 0.4304(2) 0.0204(9) Uani 1 1 d . . . . .
H16 H 0.634759 0.390310 0.381927 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6769(4) 0.5214(3) 0.4294(3) 0.0276(11) Uani 1 1 d . . . . .
H17A H 0.615499 0.527282 0.417220 0.041 Uiso 1 1 calc R U . . .
H17B H 0.714755 0.548219 0.395929 0.041 Uiso 1 1 calc R U . . .
H17C H 0.714010 0.555382 0.474426 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7448(3) 0.4016(3) 0.4621(3) 0.0260(10) Uani 1 1 d . . . . .
H18A H 0.726020 0.333676 0.461657 0.039 Uiso 1 1 calc R U . . .
H18B H 0.771543 0.431685 0.508954 0.039 Uiso 1 1 calc R U . . .
H18C H 0.793994 0.428727 0.435943 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3091(3) 0.2228(3) 0.3377(2) 0.0170(8) Uani 1 1 d . . . . .
C20 C 0.1823(3) 0.1994(3) 0.3811(2) 0.0223(9) Uani 1 1 d . . . . .
H20 H 0.142298 0.185127 0.412473 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1577(3) 0.2194(3) 0.3183(2) 0.0216(9) Uani 1 1 d . . . . .
C22 C 0.0656(3) 0.2292(4) 0.2854(3) 0.0309(11) Uani 1 1 d . . . . .
H22 H 0.068127 0.244334 0.237982 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0598(5) 0.3095(6) 0.3232(3) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.118698 0.367557 0.325437 0.087 Uiso 1 1 calc R U . . .
H23B H 0.054121 0.294760 0.369235 0.087 Uiso 1 1 calc R U . . .
H23C H 0.002826 0.318192 0.299260 0.087 Uiso 1 1 calc R U . . .
C24 C -0.0232(4) 0.1364(5) 0.2820(4) 0.0581(19) Uani 1 1 d . . . . .
H24A H -0.015419 0.085487 0.259499 0.087 Uiso 1 1 calc R U . . .
H24B H -0.081532 0.141291 0.256299 0.087 Uiso 1 1 calc R U . . .
H24C H -0.029878 0.122592 0.328095 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2436(3) 0.2575(3) 0.2219(2) 0.0218(9) Uani 1 1 d . . . . .
H25 H 0.307842 0.262239 0.217139 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1660(4) 0.1764(4) 0.1696(2) 0.0285(11) Uani 1 1 d . . . . .
H26A H 0.177919 0.120056 0.175022 0.043 Uiso 1 1 calc R U . . .
H26B H 0.168956 0.194346 0.123779 0.043 Uiso 1 1 calc R U . . .
H26C H 0.101597 0.163087 0.176539 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2441(4) 0.3528(4) 0.2098(3) 0.0284(11) Uani 1 1 d . . . . .
H27A H 0.299825 0.401946 0.241746 0.043 Uiso 1 1 calc R U . . .
H27B H 0.183828 0.352892 0.216621 0.043 Uiso 1 1 calc R U . . .
H27C H 0.248906 0.365086 0.163238 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2919(3) 0.1698(3) 0.5251(2) 0.0214(9) Uani 1 1 d . . . . .
C29 C 0.3115(4) 0.1185(3) 0.5770(2) 0.0268(10) Uani 1 1 d . . . . .
H29 H 0.344404 0.081447 0.569872 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2861(4) 0.1178(4) 0.6382(3) 0.0346(11) Uani 1 1 d . . . . .
H30 H 0.299175 0.079217 0.670924 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2412(4) 0.1743(4) 0.6513(3) 0.0346(11) Uani 1 1 d . . . . .
H31A H 0.223770 0.175126 0.693181 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2224(4) 0.2293(4) 0.6025(3) 0.0314(11) Uani 1 1 d . . . . .
H32 H 0.191935 0.268120 0.610906 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2481(3) 0.2277(3) 0.5415(2) 0.0246(10) Uani 1 1 d . . . . .
H33A H 0.235750 0.267076 0.509196 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5555(3) 0.2194(3) 0.3335(2) 0.0192(8) Uani 1 1 d . . . . .
C35 C 0.7161(4) 0.2205(4) 0.3111(3) 0.0319(11) Uani 1 1 d . . . . .
C36 C 0.7719(4) 0.1926(5) 0.3716(3) 0.0442(14) Uani 1 1 d . . . . .
H36A H 0.785207 0.234238 0.412407 0.066 Uiso 1 1 calc R U . . .
H36B H 0.833348 0.198313 0.362908 0.066 Uiso 1 1 calc R U . . .
H36C H 0.732890 0.127199 0.378280 0.066 Uiso 1 1 calc R U . . .
C37 C 0.7747(4) 0.3198(4) 0.2971(3) 0.0400(13) Uani 1 1 d . . . . .
H37A H 0.789989 0.363962 0.336945 0.060 Uiso 1 1 calc R U . . .
H37B H 0.736912 0.335488 0.258006 0.060 Uiso 1 1 calc R U . . .
H37C H 0.835140 0.324459 0.287197 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6850(4) 0.1509(4) 0.2480(3) 0.0402(13) Uani 1 1 d . . . . .
H38A H 0.651058 0.171310 0.209543 0.060 Uiso 1 1 calc R U . . .
H38B H 0.641510 0.088055 0.256404 0.060 Uiso 1 1 calc R U . . .
H38C H 0.742619 0.148851 0.237512 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3868(3) 0.1576(3) 0.2473(2) 0.0182(8) Uani 1 1 d . . . . .
C40 C 0.3478(4) 0.0875(4) 0.1203(3) 0.0284(10) Uani 1 1 d . . . . .
C41 C 0.2494(4) 0.0028(4) 0.0983(3) 0.0410(13) Uani 1 1 d . . . . .
H41A H 0.246576 -0.045553 0.129056 0.062 Uiso 1 1 calc R U . . .
H41B H 0.240510 -0.023121 0.051952 0.062 Uiso 1 1 calc R U . . .
H41C H 0.197857 0.022379 0.099836 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4308(4) 0.0598(4) 0.1184(3) 0.0348(12) Uani 1 1 d . . . . .
H42A H 0.493207 0.115448 0.132745 0.052 Uiso 1 1 calc R U . . .
H42B H 0.423035 0.034500 0.072047 0.052 Uiso 1 1 calc R U . . .
H42C H 0.429153 0.011671 0.149071 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3540(4) 0.1677(4) 0.0783(3) 0.0350(12) Uani 1 1 d . . . . .
H43A H 0.420873 0.216881 0.089405 0.052 Uiso 1 1 calc R U . . .
H43B H 0.310495 0.193922 0.088237 0.052 Uiso 1 1 calc R U . . .
H43C H 0.334495 0.144341 0.030009 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4769(3) 0.3360(3) 0.2951(2) 0.0195(8) Uani 1 1 d . . . . .
C45 C 0.5412(4) 0.4815(3) 0.2273(3) 0.0290(10) Uani 1 1 d . . . . .
C46 C 0.5251(5) 0.5631(4) 0.2541(3) 0.0388(13) Uani 1 1 d . . . . .
H46A H 0.455966 0.542159 0.252310 0.058 Uiso 1 1 calc R U . . .
H46B H 0.546017 0.615006 0.226127 0.058 Uiso 1 1 calc R U . . .
H46C H 0.563004 0.584852 0.301141 0.058 Uiso 1 1 calc R U . . .
C47 C 0.4833(4) 0.4454(4) 0.1543(3) 0.0372(12) Uani 1 1 d . . . . .
H47A H 0.414046 0.425358 0.151724 0.056 Uiso 1 1 calc R U . . .
H47B H 0.493343 0.391729 0.138751 0.056 Uiso 1 1 calc R U . . .
H47C H 0.505083 0.495836 0.125317 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6480(4) 0.5084(4) 0.2336(3) 0.0371(12) Uani 1 1 d . . . . .
H48A H 0.655631 0.455704 0.213686 0.056 Uiso 1 1 calc R U . . .
H48B H 0.682504 0.523363 0.281666 0.056 Uiso 1 1 calc R U . . .
H48C H 0.674997 0.563722 0.209663 0.056 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25979(3) 0.64716(3) 0.03021(2) 0.02121(13) Uani 1 1 d . . . . .
P1 P 0.3282(10) 0.6761(9) -0.0568(6) 0.0272(10) Uani 0.237(8) 1 d . . P A 1
N14 N 0.373(4) 0.697(4) -0.115(3) 0.0278(7) Uani 0.237(8) 1 d . . P A 1
N14D N 0.3139(9) 0.6690(9) -0.0414(6) 0.0272(10) Uani 0.763(8) 1 d . . P A 2
P1D P 0.3635(4) 0.6876(4) -0.1063(2) 0.0278(7) Uani 0.763(8) 1 d . . P A 2
Si1 Si 0.22338(11) 0.43609(10) -0.03541(8) 0.0292(3) Uani 1 1 d . . . . .
Si2 Si 0.49397(10) 0.78228(10) 0.10014(7) 0.0252(3) Uani 1 1 d . . . . .
Si3 Si 0.15600(10) 0.76313(10) -0.06704(7) 0.0266(3) Uani 1 1 d . . . . .
N10 N 0.1879(3) 0.6172(3) 0.1189(2) 0.0217(7) Uani 1 1 d . . . . .
N11 N 0.2038(3) 0.5055(3) 0.0215(2) 0.0268(8) Uani 1 1 d . . . . .
N12 N 0.3766(3) 0.7157(3) 0.1082(2) 0.0260(8) Uani 1 1 d . . . . .
N13 N 0.1674(3) 0.7078(3) 0.0059(2) 0.0261(8) Uani 1 1 d . . . . .
C49 C 0.1350(4) 0.4592(3) 0.0631(3) 0.0272(10) Uani 1 1 d . . . . .
H49A H 0.132367 0.396051 0.070471 0.033 Uiso 1 1 calc R U . . .
H49B H 0.069199 0.450969 0.039051 0.033 Uiso 1 1 calc R U . . .
C50 C 0.1657(4) 0.5179(3) 0.1312(3) 0.0306(11) Uani 1 1 d . . . . .
H50A H 0.112709 0.493504 0.155181 0.037 Uiso 1 1 calc R U . . .
H50B H 0.223848 0.514367 0.159861 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3598(4) 0.6983(4) 0.1762(2) 0.0260(10) Uani 1 1 d . . . . .
H51A H 0.407566 0.752647 0.209436 0.031 Uiso 1 1 calc R U . . .
H51B H 0.369063 0.641658 0.189640 0.031 Uiso 1 1 calc R U . . .
C52 C 0.2586(4) 0.6837(4) 0.1772(3) 0.0279(10) Uani 1 1 d . . . . .
H52A H 0.243394 0.658803 0.219909 0.033 Uiso 1 1 calc R U . . .
H52B H 0.254253 0.744843 0.175418 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1181(4) 0.7149(4) 0.0572(3) 0.0292(10) Uani 1 1 d . . . . .
H53A H 0.055505 0.716130 0.035205 0.035 Uiso 1 1 calc R U . . .
H53B H 0.158510 0.774315 0.087679 0.035 Uiso 1 1 calc R U . . .
C54 C 0.0994(4) 0.6305(4) 0.0988(3) 0.0298(10) Uani 1 1 d . . . . .
H54A H 0.079094 0.642149 0.139616 0.036 Uiso 1 1 calc R U . . .
H54B H 0.046554 0.572917 0.071242 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3544(4) 0.4721(4) -0.0287(3) 0.0379(13) Uani 1 1 d . . . . .
H55A H 0.382952 0.534815 -0.043713 0.057 Uiso 1 1 calc R U . . .
H55B H 0.362286 0.426649 -0.057362 0.057 Uiso 1 1 calc R U . . .
H55C H 0.387213 0.473938 0.018598 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1743(5) 0.3099(4) -0.0154(4) 0.0504(17) Uani 1 1 d . . . . .
H56A H 0.207973 0.306834 0.030585 0.076 Uiso 1 1 calc R U . . .
H56B H 0.184830 0.271099 -0.048048 0.076 Uiso 1 1 calc R U . . .
H56C H 0.104525 0.286127 -0.018295 0.076 Uiso 1 1 calc R U . . .
C57 C 0.1621(4) 0.4355(4) -0.1251(3) 0.0406(13) Uani 1 1 d . . . . .
H57A H 0.190836 0.498970 -0.138948 0.061 Uiso 1 1 calc R U . . .
H57B H 0.092608 0.416068 -0.128991 0.061 Uiso 1 1 calc R U . . .
H57C H 0.170487 0.391239 -0.154557 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5483(4) 0.7079(4) 0.0700(3) 0.0360(12) Uani 1 1 d . . . . .
H58A H 0.515410 0.682251 0.022559 0.054 Uiso 1 1 calc R U . . .
H58B H 0.540479 0.655892 0.097990 0.054 Uiso 1 1 calc R U . . .
H58C H 0.617645 0.746425 0.073612 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5012(4) 0.8757(4) 0.0447(3) 0.0348(12) Uani 1 1 d . . . . .
H59A H 0.469824 0.847279 -0.002417 0.052 Uiso 1 1 calc R U . . .
H59B H 0.569502 0.918288 0.048198 0.052 Uiso 1 1 calc R U . . .
H59C H 0.468083 0.911308 0.058616 0.052 Uiso 1 1 calc R U . . .
C60 C 0.5749(4) 0.8451(5) 0.1847(3) 0.0431(14) Uani 1 1 d . . . . .
H60A H 0.552672 0.889485 0.200815 0.065 Uiso 1 1 calc R U . . .
H60B H 0.641770 0.879647 0.180180 0.065 Uiso 1 1 calc R U . . .
H60C H 0.572753 0.799039 0.217223 0.065 Uiso 1 1 calc R U . . .
C61 C 0.1116(4) 0.6787(4) -0.1451(3) 0.0375(13) Uani 1 1 d . . . . .
H61A H 0.160643 0.656236 -0.148321 0.056 Uiso 1 1 calc R U . . .
H61B H 0.099697 0.710346 -0.185006 0.056 Uiso 1 1 calc R U . . .
H61C H 0.051029 0.624971 -0.142885 0.056 Uiso 1 1 calc R U . . .
C62 C 0.0625(4) 0.8106(4) -0.0688(3) 0.0398(13) Uani 1 1 d . . . . .
H62A H -0.000866 0.758243 -0.070703 0.060 Uiso 1 1 calc R U . . .
H62B H 0.057950 0.844219 -0.108857 0.060 Uiso 1 1 calc R U . . .
H62C H 0.081860 0.854055 -0.027721 0.060 Uiso 1 1 calc R U . . .
C63 C 0.2703(4) 0.8673(4) -0.0718(3) 0.0312(11) Uani 1 1 d . . . . .
H63A H 0.321371 0.846664 -0.072555 0.047 Uiso 1 1 calc R U . . .
H63B H 0.291139 0.913537 -0.032154 0.047 Uiso 1 1 calc R U . . .
H63C H 0.258159 0.896206 -0.113249 0.047 Uiso 1 1 calc R U . . .
C1S C 0.041(3) -0.146(2) 0.4745(15) 0.202(9) Uiso 0.5 1 d D U P B -1
H1S1 H 0.045801 -0.203132 0.490768 0.302 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.013438 -0.163923 0.434777 0.302 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.101724 -0.105933 0.461984 0.302 Uiso 0.5 1 calc R U P B -1
C2S C 0.0262(15) -0.0927(13) 0.5305(10) 0.114(5) Uiso 0.5 1 d D U P B -1
H2S1 H -0.033936 -0.134477 0.543553 0.137 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.081100 -0.076550 0.570729 0.137 Uiso 0.5 1 calc R U P B -1
C3S C 0.0187(19) -0.0057(16) 0.5111(11) 0.117(6) Uiso 0.5 1 d D U P B -1
H3S1 H -0.014865 -0.016738 0.462391 0.140 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.085330 0.044102 0.515901 0.140 Uiso 0.5 1 calc R U P B -1
C4S C -0.0324(17) 0.0316(15) 0.5490(10) 0.114(5) Uiso 0.5 1 d D U P B -1
H4S1 H 0.011174 0.063964 0.593644 0.137 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.090573 -0.021421 0.557031 0.137 Uiso 0.5 1 calc R U P B -1
C5S C -0.063(3) 0.101(2) 0.5093(17) 0.202(9) Uiso 0.5 1 d D U P B -1
H5S1 H -0.096484 0.124186 0.535151 0.302 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.005374 0.153472 0.501984 0.302 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.106987 0.068201 0.465419 0.302 Uiso 0.5 1 calc R U P B -1
C6S C 0.0633(12) 0.8598(15) 0.2448(11) 0.129(4) Uani 0.550(6) 1 d D U P C 1
H6S1 H 0.073049 0.832040 0.287211 0.193 Uiso 0.550(6) 1 calc R U P C 1
H6S2 H 0.065541 0.821333 0.207488 0.193 Uiso 0.550(6) 1 calc R U P C 1
H6S3 H 0.114690 0.923917 0.249104 0.193 Uiso 0.550(6) 1 calc R U P C 1
C7S C -0.0348(12) 0.8629(15) 0.2304(9) 0.123(3) Uani 0.550(6) 1 d D U P C 1
H7S1 H -0.086381 0.798078 0.226968 0.147 Uiso 0.550(6) 1 calc R U P C 1
H7S2 H -0.037216 0.900696 0.268598 0.147 Uiso 0.550(6) 1 calc R U P C 1
C8S C -0.0541(10) 0.9048(14) 0.1658(9) 0.122(4) Uani 0.550(6) 1 d D U P C 1
H8S1 H -0.044202 0.871573 0.128448 0.146 Uiso 0.550(6) 1 calc R U P C 1
H8S2 H -0.006965 0.971910 0.171090 0.146 Uiso 0.550(6) 1 calc R U P C 1
C9S C -0.1565(11) 0.8978(15) 0.1471(9) 0.135(5) Uani 0.550(6) 1 d D U P C 1
H9S1 H -0.203560 0.830968 0.143625 0.162 Uiso 0.550(6) 1 calc R U P C 1
H9S2 H -0.165525 0.933194 0.183670 0.162 Uiso 0.550(6) 1 calc R U P C 1
C10S C -0.1773(16) 0.936(2) 0.0814(12) 0.195(9) Uani 0.550(6) 1 d D U P C 1
H10A H -0.243950 0.930337 0.071339 0.293 Uiso 0.550(6) 1 calc R U P C 1
H10B H -0.131725 1.002753 0.084958 0.293 Uiso 0.550(6) 1 calc R U P C 1
H10C H -0.169751 0.900550 0.044922 0.293 Uiso 0.550(6) 1 calc R U P C 1
O6D O 0.1235(7) 0.9581(7) 0.2855(6) 0.061(3) Uani 0.450(6) 1 d D U P C 2
C7D C 0.1144(11) 0.9339(11) 0.2173(7) 0.087(4) Uani 0.450(6) 1 d D U P C 2
H7D1 H 0.177152 0.936328 0.212402 0.105 Uiso 0.450(6) 1 calc R U P C 2
H7D2 H 0.102913 0.982486 0.191005 0.105 Uiso 0.450(6) 1 calc R U P C 2
C8D C 0.0356(16) 0.8392(14) 0.1857(11) 0.118(4) Uani 0.450(6) 1 d D U P C 2
H8D1 H 0.062703 0.793828 0.178638 0.142 Uiso 0.450(6) 1 calc R U P C 2
H8D2 H -0.003963 0.843711 0.141902 0.142 Uiso 0.450(6) 1 calc R U P C 2
C9D C -0.0227(17) 0.8117(15) 0.2387(12) 0.123(3) Uani 0.450(6) 1 d D U P C 2
H9D1 H -0.089831 0.804394 0.220198 0.147 Uiso 0.450(6) 1 calc R U P C 2
H9D2 H -0.025246 0.752008 0.255633 0.147 Uiso 0.450(6) 1 calc R U P C 2
C10D C 0.0319(12) 0.8928(13) 0.2939(11) 0.097(4) Uani 0.450(6) 1 d D U P C 2
H10D H -0.008636 0.926799 0.296090 0.117 Uiso 0.450(6) 1 calc R U P C 2
H10E H 0.041807 0.867294 0.337851 0.117 Uiso 0.450(6) 1 calc R U P C 2
C11S C 0.9386(19) 0.6681(19) 0.4721(11) 0.108(3) Uani 0.415(6) 1 d D U P D 1
H11B H 0.979701 0.732041 0.494929 0.162 Uiso 0.415(6) 1 calc R U P D 1
H11C H 0.870096 0.654565 0.466889 0.162 Uiso 0.415(6) 1 calc R U P D 1
H11D H 0.953548 0.622616 0.499308 0.162 Uiso 0.415(6) 1 calc R U P D 1
C12S C 0.9557(16) 0.6613(15) 0.4107(10) 0.108(3) Uani 0.415(6) 1 d D U P D 1
H12A H 0.942461 0.709244 0.384614 0.129 Uiso 0.415(6) 1 calc R U P D 1
H12B H 1.025646 0.677397 0.416929 0.129 Uiso 0.415(6) 1 calc R U P D 1
C13S C 0.9048(13) 0.5779(14) 0.3734(9) 0.108(3) Uani 0.415(6) 1 d D U P D 1
H13B H 0.835835 0.554821 0.374959 0.129 Uiso 0.415(6) 1 calc R U P D 1
H13C H 0.928650 0.532381 0.393809 0.129 Uiso 0.415(6) 1 calc R U P D 1
C14S C 0.9103(11) 0.5800(12) 0.3085(8) 0.075(3) Uani 0.415(6) 1 d D U P D 1
H14D H 0.849943 0.530114 0.279679 0.090 Uiso 0.415(6) 1 calc R U P D 1
H14E H 0.915709 0.641570 0.293812 0.090 Uiso 0.415(6) 1 calc R U P D 1
C15S C 0.9867(15) 0.5668(17) 0.2998(11) 0.078(3) Uani 0.415(6) 1 d D U P D 1
H15D H 0.988568 0.568769 0.251869 0.117 Uiso 0.415(6) 1 calc R U P D 1
H15E H 1.046643 0.616754 0.327589 0.117 Uiso 0.415(6) 1 calc R U P D 1
H15F H 0.980923 0.505376 0.313466 0.117 Uiso 0.415(6) 1 calc R U P D 1
C11D C 0.9833(13) 0.6627(14) 0.4957(9) 0.108(3) Uani 0.585(6) 1 d D U P D 2
H11E H 1.021701 0.676261 0.542809 0.162 Uiso 0.585(6) 1 calc R U P D 2
H11F H 0.989039 0.721888 0.477566 0.162 Uiso 0.585(6) 1 calc R U P D 2
H11G H 0.914995 0.622528 0.494235 0.162 Uiso 0.585(6) 1 calc R U P D 2
C12D C 1.0165(11) 0.6180(7) 0.4583(6) 0.108(3) Uani 0.585(6) 1 d D U P D 2
H12C H 1.086478 0.660138 0.465046 0.129 Uiso 0.585(6) 1 calc R U P D 2
H12D H 1.013389 0.562059 0.481500 0.129 Uiso 0.585(6) 1 calc R U P D 2
C13D C 0.9857(12) 0.5873(13) 0.3930(6) 0.108(3) Uani 0.585(6) 1 d D U P D 2
H13D H 0.997057 0.643251 0.367955 0.129 Uiso 0.585(6) 1 calc R U P D 2
H13E H 0.914424 0.549795 0.383576 0.129 Uiso 0.585(6) 1 calc R U P D 2
C14D C 1.0217(9) 0.5349(8) 0.3648(6) 0.075(3) Uani 0.585(6) 1 d D U P D 2
H14F H 0.985089 0.468204 0.371656 0.090 Uiso 0.585(6) 1 calc R U P D 2
H14G H 1.090108 0.554884 0.389866 0.090 Uiso 0.585(6) 1 calc R U P D 2
C15D C 1.0190(11) 0.5392(12) 0.2970(7) 0.078(3) Uani 0.585(6) 1 d D U P D 2
H15G H 1.046664 0.498806 0.282168 0.117 Uiso 0.585(6) 1 calc R U P D 2
H15H H 0.951462 0.517424 0.271106 0.117 Uiso 0.585(6) 1 calc R U P D 2
H15I H 1.056827 0.604389 0.289376 0.117 Uiso 0.585(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
C39 Fe1 C34 87.97(18) . . ?
C39 Fe1 C44 88.41(19) . . ?
C34 Fe1 C44 89.29(19) . . ?
C39 Fe1 C10 179.32(19) . . ?
C34 Fe1 C10 92.62(18) . . ?
C44 Fe1 C10 91.94(18) . . ?
C39 Fe1 C19 92.18(18) . . ?
C34 Fe1 C19 178.18(18) . . ?
C44 Fe1 C19 92.53(18) . . ?
C10 Fe1 C19 87.21(17) . . ?
C39 Fe1 C1 93.17(18) . . ?
C34 Fe1 C1 92.45(18) . . ?
C44 Fe1 C1 177.69(19) . . ?
C10 Fe1 C1 86.47(17) . . ?
C19 Fe1 C1 85.73(18) . . ?
C1 N1 C2 109.5(4) . . ?
C1 N1 B1 119.1(4) . . ?
C2 N1 B1 131.3(4) . . ?
C1 N2 C3 110.3(4) . . ?
C1 N2 C7 124.7(4) . . ?
C3 N2 C7 124.9(4) . . ?
C10 N3 C11 110.3(4) . . ?
C10 N3 B1 122.3(4) . . ?
C11 N3 B1 127.4(4) . . ?
C10 N4 C12 110.2(4) . . ?
C10 N4 C16 124.9(4) . . ?
C12 N4 C16 124.9(4) . . ?
C19 N5 C20 109.3(4) . . ?
C19 N5 B1 119.9(4) . . ?
C20 N5 B1 130.7(4) . . ?
C19 N6 C21 110.4(4) . . ?
C19 N6 C25 124.4(4) . . ?
C21 N6 C25 125.1(4) . . ?
C34 N7 C35 170.5(5) . . ?
C39 N8 C40 171.1(5) . . ?
C44 N9 C45 171.2(5) . . ?
N3 B1 N5 106.3(4) . . ?
N3 B1 N1 105.7(3) . . ?
N5 B1 N1 103.6(4) . . ?
N3 B1 C28 108.1(4) . . ?
N5 B1 C28 116.1(4) . . ?
N1 B1 C28 116.2(4) . . ?
N1 C1 N2 105.2(4) . . ?
N1 C1 Fe1 121.5(3) . . ?
N2 C1 Fe1 133.3(3) . . ?
C3 C2 N1 109.6(4) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 105.3(4) . . ?
C2 C3 C4 128.0(4) . . ?
N2 C3 C4 126.6(4) . . ?
C3 C4 C6 110.3(4) . . ?
C3 C4 C5 110.7(4) . . ?
C6 C4 C5 110.6(4) . . ?
C3 C4 H4 108.4 . . ?
C6 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
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 111.8(4) . . ?
N2 C7 C9 111.2(4) . . ?
C8 C7 C9 113.5(4) . . ?
N2 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
C9 C7 H7 106.6 . . ?
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 105.6(4) . . ?
N3 C10 Fe1 119.8(3) . . ?
N4 C10 Fe1 134.6(3) . . ?
C12 C11 N3 108.3(4) . . ?
C12 C11 H11 125.9 . . ?
N3 C11 H11 125.9 . . ?
C11 C12 N4 105.6(4) . . ?
C11 C12 C13 126.8(4) . . ?
N4 C12 C13 127.7(4) . . ?
C12 C13 C14 110.7(4) . . ?
C12 C13 C15 111.0(4) . . ?
C14 C13 C15 111.5(4) . . ?
C12 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
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 C17 111.7(4) . . ?
N4 C16 C18 112.0(4) . . ?
C17 C16 C18 113.8(4) . . ?
N4 C16 H16 106.2 . . ?
C17 C16 H16 106.2 . . ?
C18 C16 H16 106.2 . . ?
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 104.8(4) . . ?
N5 C19 Fe1 120.9(3) . . ?
N6 C19 Fe1 134.2(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 127.1(4) . . ?
N6 C21 C22 127.8(4) . . ?
C23 C22 C21 110.5(4) . . ?
C23 C22 C24 111.7(5) . . ?
C21 C22 C24 110.1(5) . . ?
C23 C22 H22 108.1 . . ?
C21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
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 112.3(4) . . ?
N6 C25 C26 110.9(4) . . ?
C27 C25 C26 114.0(4) . . ?
N6 C25 H25 106.4 . . ?
C27 C25 H25 106.4 . . ?
C26 C25 H25 106.4 . . ?
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 114.1(4) . . ?
C29 C28 B1 123.8(4) . . ?
C33 C28 B1 120.9(4) . . ?
C30 C29 C28 124.4(5) . . ?
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 119.2(5) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 122.9(5) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.9(4) . . ?
N7 C35 C37 108.0(4) . . ?
N7 C35 C36 107.6(5) . . ?
C37 C35 C36 111.5(5) . . ?
N7 C35 C38 108.1(4) . . ?
C37 C35 C38 110.5(5) . . ?
C36 C35 C38 110.9(5) . . ?
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 174.2(4) . . ?
N8 C40 C43 107.5(4) . . ?
N8 C40 C41 108.9(4) . . ?
C43 C40 C41 112.1(5) . . ?
N8 C40 C42 106.4(4) . . ?
C43 C40 C42 110.7(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 176.0(4) . . ?
N9 C45 C48 108.5(4) . . ?
N9 C45 C47 107.3(4) . . ?
C48 C45 C47 110.8(5) . . ?
N9 C45 C46 107.4(4) . . ?
C48 C45 C46 111.5(5) . . ?
C47 C45 C46 111.2(5) . . ?
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 99.7(4) . . ?
N14D Mo1 N13 100.2(4) . . ?
N11 Mo1 N13 118.18(17) . . ?
N14D Mo1 N12 101.8(4) . . ?
N11 Mo1 N12 116.00(17) . . ?
N13 Mo1 N12 115.97(17) . . ?
N11 Mo1 P1 100.4(4) . . ?
N13 Mo1 P1 100.3(4) . . ?
N12 Mo1 P1 101.0(4) . . ?
N14D Mo1 N10 178.6(5) . . ?
N11 Mo1 N10 79.48(15) . . ?
N13 Mo1 N10 79.20(15) . . ?
N12 Mo1 N10 79.64(15) . . ?
P1 Mo1 N10 179.4(4) . . ?
N14 P1 Mo1 179(2) . . ?
P1D N14D Mo1 179.1(8) . . ?
N11 Si1 C55 112.2(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 109.2(3) . . ?
N11 Si1 C56 110.0(2) . . ?
C55 Si1 C56 105.3(3) . . ?
C57 Si1 C56 107.1(3) . . ?
N12 Si2 C59 112.5(2) . . ?
N12 Si2 C58 112.3(2) . . ?
C59 Si2 C58 110.0(3) . . ?
N12 Si2 C60 110.0(2) . . ?
C59 Si2 C60 105.4(3) . . ?
C58 Si2 C60 106.4(3) . . ?
N13 Si3 C61 111.4(2) . . ?
N13 Si3 C63 113.8(2) . . ?
C61 Si3 C63 109.7(3) . . ?
N13 Si3 C62 109.3(2) . . ?
C61 Si3 C62 106.6(3) . . ?
C63 Si3 C62 105.6(3) . . ?
C54 N10 C52 112.9(4) . . ?
C54 N10 C50 111.1(4) . . ?
C52 N10 C50 111.6(4) . . ?
C54 N10 Mo1 107.1(3) . . ?
C52 N10 Mo1 106.5(3) . . ?
C50 N10 Mo1 107.2(3) . . ?
C49 N11 Si1 118.9(3) . . ?
C49 N11 Mo1 115.8(3) . . ?
Si1 N11 Mo1 125.1(2) . . ?
C51 N12 Si2 119.1(3) . . ?
C51 N12 Mo1 115.5(3) . . ?
Si2 N12 Mo1 125.1(2) . . ?
C53 N13 Si3 119.3(3) . . ?
C53 N13 Mo1 116.5(3) . . ?
Si3 N13 Mo1 123.7(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 108.5(4) . . ?
N10 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
N10 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
N12 C51 C52 110.5(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 110.2(4) . . ?
N10 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
N10 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
N13 C53 C54 110.0(4) . . ?
N13 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
N13 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
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 113.8(10) . . ?
C3S C2S H2S1 108.8 . . ?
C1S C2S H2S1 108.8 . . ?
C3S C2S H2S2 108.8 . . ?
C1S C2S H2S2 108.8 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 117.7(11) . . ?
C2S C3S H3S1 107.9 . . ?
C4S C3S H3S1 107.9 . . ?
C2S C3S H3S2 107.9 . . ?
C4S C3S H3S2 107.9 . . ?
H3S1 C3S H3S2 107.2 . . ?
C3S C4S C5S 110.8(9) . . ?
C3S C4S H4S1 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 108.1 . . ?
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 112.0(9) . . ?
C8S C7S H7S1 109.2 . . ?
C6S C7S H7S1 109.2 . . ?
C8S C7S H7S2 109.2 . . ?
C6S C7S H7S2 109.2 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 112.0(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 112.1(9) . . ?
C10S C9S H9S1 109.2 . . ?
C8S C9S H9S1 109.2 . . ?
C10S C9S H9S2 109.2 . . ?
C8S C9S H9S2 109.2 . . ?
H9S1 C9S H9S2 107.9 . . ?
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 100.7(13) . . ?
O6D C7D C8D 116.5(12) . . ?
O6D C7D H7D1 108.2 . . ?
C8D C7D H7D1 108.2 . . ?
O6D C7D H7D2 108.2 . . ?
C8D C7D H7D2 108.2 . . ?
H7D1 C7D H7D2 107.3 . . ?
C7D C8D C9D 101.7(10) . . ?
C7D C8D H8D1 111.4 . . ?
C9D C8D H8D1 111.4 . . ?
C7D C8D H8D2 111.4 . . ?
C9D C8D H8D2 111.4 . . ?
H8D1 C8D H8D2 109.3 . . ?
C10D C9D C8D 103.6(10) . . ?
C10D C9D H9D1 111.0 . . ?
C8D C9D H9D1 111.0 . . ?
C10D C9D H9D2 111.0 . . ?
C8D C9D H9D2 111.0 . . ?
H9D1 C9D H9D2 109.0 . . ?
O6D C10D C9D 114.6(13) . . ?
O6D C10D H10D 108.6 . . ?
C9D C10D H10D 108.6 . . ?
O6D C10D H10E 108.6 . . ?
C9D C10D H10E 108.6 . . ?
H10D C10D H10E 107.6 . . ?
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 116.4(16) . . ?
C13S C12S H12A 108.2 . . ?
C11S C12S H12A 108.2 . . ?
C13S C12S H12B 108.2 . . ?
C11S C12S H12B 108.2 . . ?
H12A C12S H12B 107.4 . . ?
C12S C13S C14S 113.6(16) . . ?
C12S C13S H13B 108.8 . . ?
C14S C13S H13B 108.8 . . ?
C12S C13S H13C 108.8 . . ?
C14S C13S H13C 108.8 . . ?
H13B C13S H13C 107.7 . . ?
C15S C14S C13S 111.6(14) . . ?
C15S C14S H14D 109.3 . . ?
C13S C14S H14D 109.3 . . ?
C15S C14S H14E 109.3 . . ?
C13S C14S H14E 109.3 . . ?
H14D C14S H14E 108.0 . . ?
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 129.2(13) . . ?
C13D C12D H12C 105.0 . . ?
C11D C12D H12C 105.0 . . ?
C13D C12D H12D 105.0 . . ?
C11D C12D H12D 105.0 . . ?
H12C C12D H12D 105.8 . . ?
C12D C13D C14D 121.1(13) . . ?
C12D C13D H13D 107.1 . . ?
C14D C13D H13D 107.1 . . ?
C12D C13D H13E 107.1 . . ?
C14D C13D H13E 107.1 . . ?
H13D C13D H13E 106.8 . . ?
C13D C14D C15D 116.5(11) . . ?
C13D C14D H14F 108.2 . . ?
C15D C14D H14F 108.2 . . ?
C13D C14D H14G 108.2 . . ?
C15D C14D H14G 108.2 . . ?
H14F C14D H14G 107.3 . . ?
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 C39 1.875(5) . ?
Fe1 C34 1.875(5) . ?
Fe1 C44 1.876(5) . ?
Fe1 C10 1.997(4) . ?
Fe1 C19 2.012(4) . ?
Fe1 C1 2.023(4) . ?
N1 C1 1.357(6) . ?
N1 C2 1.374(6) . ?
N1 B1 1.563(6) . ?
N2 C1 1.369(5) . ?
N2 C3 1.404(6) . ?
N2 C7 1.478(6) . ?
N3 C10 1.350(6) . ?
N3 C11 1.389(5) . ?
N3 B1 1.541(6) . ?
N4 C10 1.374(5) . ?
N4 C12 1.410(6) . ?
N4 C16 1.469(6) . ?
N5 C19 1.364(6) . ?
N5 C20 1.373(6) . ?
N5 B1 1.557(6) . ?
N6 C19 1.381(5) . ?
N6 C21 1.404(6) . ?
N6 C25 1.463(6) . ?
N7 C34 1.156(6) . ?
N7 C35 1.486(6) . ?
N8 C39 1.169(6) . ?
N8 C40 1.475(6) . ?
N9 C44 1.158(6) . ?
N9 C45 1.471(6) . ?
B1 C28 1.613(7) . ?
C2 C3 1.333(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.519(6) . ?
C4 C6 1.525(7) . ?
C4 C5 1.528(7) . ?
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 1.521(6) . ?
C7 C9 1.533(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 1.356(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.507(6) . ?
C13 C14 1.522(7) . ?
C13 C15 1.529(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 C17 1.519(6) . ?
C16 C18 1.521(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 1.331(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.519(6) . ?
C22 C23 1.513(8) . ?
C22 C24 1.525(8) . ?
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 1.516(6) . ?
C25 C26 1.532(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(7) . ?
C28 C33 1.419(6) . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.511(8) . ?
C35 C36 1.525(8) . ?
C35 C38 1.528(8) . ?
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 1.509(7) . ?
C40 C41 1.522(7) . ?
C40 C42 1.536(7) . ?
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 C48 1.513(7) . ?
C45 C47 1.522(8) . ?
C45 C46 1.523(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 1.802(9) . ?
Mo1 N11 2.012(4) . ?
Mo1 N13 2.018(4) . ?
Mo1 N12 2.019(4) . ?
Mo1 P1 2.213(8) . ?
Mo1 N10 2.276(4) . ?
P1 N14 1.47(4) . ?
N14D P1D 1.637(9) . ?
Si1 N11 1.739(4) . ?
Si1 C55 1.852(6) . ?
Si1 C57 1.864(6) . ?
Si1 C56 1.888(6) . ?
Si2 N12 1.735(4) . ?
Si2 C59 1.840(6) . ?
Si2 C58 1.870(5) . ?
Si2 C60 1.873(6) . ?
Si3 N13 1.738(4) . ?
Si3 C61 1.863(6) . ?
Si3 C63 1.874(5) . ?
Si3 C62 1.890(6) . ?
N10 C54 1.454(6) . ?
N10 C52 1.471(6) . ?
N10 C50 1.485(6) . ?
N11 C49 1.466(6) . ?
N12 C51 1.469(6) . ?
N13 C53 1.453(6) . ?
C49 C50 1.521(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.503(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.537(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 1.523(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.468(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.488(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.527(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.516(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.503(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.518(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.497(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.396(9) . ?
O6D C10D 1.418(9) . ?
C7D C8D 1.500(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.509(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.503(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.344(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.331(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.341(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.338(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.342(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.320(8) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.354(8) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.372(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
C10 N3 B1 N5 -54.0(5) . . . . ?
C11 N3 B1 N5 126.5(4) . . . . ?
C10 N3 B1 N1 55.7(5) . . . . ?
C11 N3 B1 N1 -123.9(4) . . . . ?
C10 N3 B1 C28 -179.3(4) . . . . ?
C11 N3 B1 C28 1.2(6) . . . . ?
C19 N5 B1 N3 52.5(5) . . . . ?
C20 N5 B1 N3 -131.6(4) . . . . ?
C19 N5 B1 N1 -58.7(5) . . . . ?
C20 N5 B1 N1 117.2(5) . . . . ?
C19 N5 B1 C28 172.8(4) . . . . ?
C20 N5 B1 C28 -11.3(6) . . . . ?
C1 N1 B1 N3 -52.7(5) . . . . ?
C2 N1 B1 N3 130.9(4) . . . . ?
C1 N1 B1 N5 58.9(5) . . . . ?
C2 N1 B1 N5 -117.5(5) . . . . ?
C1 N1 B1 C28 -172.6(4) . . . . ?
C2 N1 B1 C28 11.0(7) . . . . ?
C2 N1 C1 N2 -2.8(5) . . . . ?
B1 N1 C1 N2 -180.0(3) . . . . ?
C2 N1 C1 Fe1 174.6(3) . . . . ?
B1 N1 C1 Fe1 -2.6(5) . . . . ?
C3 N2 C1 N1 1.6(5) . . . . ?
C7 N2 C1 N1 178.1(4) . . . . ?
C3 N2 C1 Fe1 -175.3(3) . . . . ?
C7 N2 C1 Fe1 1.2(6) . . . . ?
C1 N1 C2 C3 3.0(5) . . . . ?
B1 N1 C2 C3 179.7(4) . . . . ?
N1 C2 C3 N2 -1.9(5) . . . . ?
N1 C2 C3 C4 174.5(4) . . . . ?
C1 N2 C3 C2 0.1(5) . . . . ?
C7 N2 C3 C2 -176.3(4) . . . . ?
C1 N2 C3 C4 -176.4(4) . . . . ?
C7 N2 C3 C4 7.2(7) . . . . ?
C2 C3 C4 C6 52.4(7) . . . . ?
N2 C3 C4 C6 -131.8(5) . . . . ?
C2 C3 C4 C5 -70.3(6) . . . . ?
N2 C3 C4 C5 105.4(5) . . . . ?
C1 N2 C7 C8 118.8(5) . . . . ?
C3 N2 C7 C8 -65.2(5) . . . . ?
C1 N2 C7 C9 -113.2(5) . . . . ?
C3 N2 C7 C9 62.7(5) . . . . ?
C11 N3 C10 N4 -0.5(5) . . . . ?
B1 N3 C10 N4 179.8(3) . . . . ?
C11 N3 C10 Fe1 179.0(3) . . . . ?
B1 N3 C10 Fe1 -0.6(5) . . . . ?
C12 N4 C10 N3 0.7(5) . . . . ?
C16 N4 C10 N3 178.2(4) . . . . ?
C12 N4 C10 Fe1 -178.8(3) . . . . ?
C16 N4 C10 Fe1 -1.3(7) . . . . ?
C10 N3 C11 C12 0.2(5) . . . . ?
B1 N3 C11 C12 179.8(4) . . . . ?
N3 C11 C12 N4 0.3(5) . . . . ?
N3 C11 C12 C13 178.4(4) . . . . ?
C10 N4 C12 C11 -0.6(5) . . . . ?
C16 N4 C12 C11 -178.1(4) . . . . ?
C10 N4 C12 C13 -178.8(4) . . . . ?
C16 N4 C12 C13 3.8(7) . . . . ?
C11 C12 C13 C14 51.9(6) . . . . ?
N4 C12 C13 C14 -130.3(5) . . . . ?
C11 C12 C13 C15 -72.4(6) . . . . ?
N4 C12 C13 C15 105.4(5) . . . . ?
C10 N4 C16 C17 119.5(4) . . . . ?
C12 N4 C16 C17 -63.4(5) . . . . ?
C10 N4 C16 C18 -111.5(5) . . . . ?
C12 N4 C16 C18 65.6(5) . . . . ?
C20 N5 C19 N6 1.8(5) . . . . ?
B1 N5 C19 N6 178.5(3) . . . . ?
C20 N5 C19 Fe1 -175.1(3) . . . . ?
B1 N5 C19 Fe1 1.6(5) . . . . ?
C21 N6 C19 N5 -1.7(5) . . . . ?
C25 N6 C19 N5 -179.2(4) . . . . ?
C21 N6 C19 Fe1 174.5(3) . . . . ?
C25 N6 C19 Fe1 -2.9(6) . . . . ?
C19 N5 C20 C21 -1.3(5) . . . . ?
B1 N5 C20 C21 -177.5(4) . . . . ?
N5 C20 C21 N6 0.1(5) . . . . ?
N5 C20 C21 C22 -176.3(4) . . . . ?
C19 N6 C21 C20 1.0(5) . . . . ?
C25 N6 C21 C20 178.4(4) . . . . ?
C19 N6 C21 C22 177.4(4) . . . . ?
C25 N6 C21 C22 -5.2(7) . . . . ?
C20 C21 C22 C23 62.1(7) . . . . ?
N6 C21 C22 C23 -113.6(6) . . . . ?
C20 C21 C22 C24 -61.8(7) . . . . ?
N6 C21 C22 C24 122.6(6) . . . . ?
C19 N6 C25 C27 -116.8(5) . . . . ?
C21 N6 C25 C27 66.2(6) . . . . ?
C19 N6 C25 C26 114.4(5) . . . . ?
C21 N6 C25 C26 -62.6(5) . . . . ?
N3 B1 C28 C29 -85.5(5) . . . . ?
N5 B1 C28 C29 155.2(4) . . . . ?
N1 B1 C28 C29 33.0(6) . . . . ?
N3 B1 C28 C33 81.7(5) . . . . ?
N5 B1 C28 C33 -37.6(6) . . . . ?
N1 B1 C28 C33 -159.7(4) . . . . ?
C33 C28 C29 C30 3.7(7) . . . . ?
B1 C28 C29 C30 171.8(5) . . . . ?
C28 C29 C30 C31 -2.6(8) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C30 C31 C32 C33 0.1(8) . . . . ?
C31 C32 C33 C28 1.4(8) . . . . ?
C29 C28 C33 C32 -3.1(7) . . . . ?
B1 C28 C33 C32 -171.5(4) . . . . ?
C55 Si1 N11 C49 -131.9(4) . . . . ?
C57 Si1 N11 C49 104.4(4) . . . . ?
C56 Si1 N11 C49 -15.1(5) . . . . ?
C55 Si1 N11 Mo1 53.7(4) . . . . ?
C57 Si1 N11 Mo1 -70.0(3) . . . . ?
C56 Si1 N11 Mo1 170.5(3) . . . . ?
C59 Si2 N12 C51 -131.1(4) . . . . ?
C58 Si2 N12 C51 104.2(4) . . . . ?
C60 Si2 N12 C51 -14.0(5) . . . . ?
C59 Si2 N12 Mo1 55.6(3) . . . . ?
C58 Si2 N12 Mo1 -69.0(3) . . . . ?
C60 Si2 N12 Mo1 172.7(3) . . . . ?
C61 Si3 N13 C53 -125.3(4) . . . . ?
C63 Si3 N13 C53 110.1(4) . . . . ?
C62 Si3 N13 C53 -7.8(5) . . . . ?
C61 Si3 N13 Mo1 63.0(3) . . . . ?
C63 Si3 N13 Mo1 -61.6(3) . . . . ?
C62 Si3 N13 Mo1 -179.4(3) . . . . ?
Si1 N11 C49 C50 148.9(4) . . . . ?
Mo1 N11 C49 C50 -36.2(5) . . . . ?
C54 N10 C50 C49 79.9(5) . . . . ?
C52 N10 C50 C49 -153.1(4) . . . . ?
Mo1 N10 C50 C49 -36.8(4) . . . . ?
N11 C49 C50 N10 48.2(6) . . . . ?
Si2 N12 C51 C52 152.4(3) . . . . ?
Mo1 N12 C51 C52 -33.7(5) . . . . ?
C54 N10 C52 C51 -154.2(4) . . . . ?
C50 N10 C52 C51 79.7(5) . . . . ?
Mo1 N10 C52 C51 -37.0(4) . . . . ?
N12 C51 C52 N10 47.2(5) . . . . ?
Si3 N13 C53 C54 155.0(3) . . . . ?
Mo1 N13 C53 C54 -32.7(5) . . . . ?
C52 N10 C54 C53 78.8(5) . . . . ?
C50 N10 C54 C53 -155.0(4) . . . . ?
Mo1 N10 C54 C53 -38.1(4) . . . . ?
N13 C53 C54 N10 47.3(6) . . . . ?
C1S C2S C3S C4S 157(3) . . . . ?
C2S C3S C4S C5S -161(3) . . . . ?
C6S C7S C8S C9S 173.5(18) . . . . ?
C7S C8S C9S C10S -178(2) . . . . ?
C10D O6D C7D C8D -18(2) . . . . ?
O6D C7D C8D C9D 13(3) . . . . ?
C7D C8D C9D C10D -2(3) . . . . ?
C7D O6D C10D C9D 16(3) . . . . ?
C8D C9D C10D O6D -9(3) . . . . ?
C11S C12S C13S C14S 168(2) . . . . ?
C12S C13S C14S C15S 88(3) . . . . ?
C11D C12D C13D C14D -173.2(17) . . . . ?
C12D C13D C14D C15D -153.5(16) . . . . ?
