#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518009.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_4518009
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 H144.18 B Fe Mo N14 O0.45 P Si3'
_chemical_formula_weight         1527.88
_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                90.5540(10)
_cell_angle_beta                 102.4070(10)
_cell_angle_gamma                114.5960(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6007(7)
_cell_length_b                   15.7039(7)
_cell_length_c                   20.3019(10)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.46
_cell_volume                     4389.3(4)
_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 0.997
_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  0.1276
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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            139627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_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  0.7454
_exptl_absorpt_correction_T_min  0.7024
_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         1.702
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20184
_refine_ls_number_restraints     1090
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12472
_reflns_number_total             20184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_6
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518009
_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) 0.22285(4) 0.33479(3) 0.01507(15) Uani 1 1 d . . . . .
N1 N 0.3471(2) 0.0950(2) 0.43144(18) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.3925(2) 0.0171(2) 0.36869(18) 0.0166(7) Uani 1 1 d . . . . .
N3 N 0.4357(2) 0.2641(2) 0.47478(18) 0.0160(7) Uani 1 1 d . . . . .
N4 N 0.5740(2) 0.3667(2) 0.46114(17) 0.0153(7) Uani 1 1 d . . . . .
N5 N 0.2732(2) 0.2021(2) 0.39431(18) 0.0174(7) Uani 1 1 d . . . . .
N6 N 0.2381(3) 0.2355(2) 0.29125(18) 0.0179(7) Uani 1 1 d . . . . .
N7 N 0.6270(3) 0.2172(3) 0.3284(2) 0.0248(8) Uani 1 1 d . . . . .
N8 N 0.3628(3) 0.1220(3) 0.1915(2) 0.0236(8) Uani 1 1 d . . . . .
N9 N 0.5042(3) 0.4037(3) 0.2685(2) 0.0240(8) Uani 1 1 d . . . . .
B1 B 0.3334(3) 0.1803(3) 0.4586(3) 0.0176(8) Uani 1 1 d . . . . .
C1 C 0.3919(3) 0.1025(3) 0.3798(2) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.3162(3) 0.0041(3) 0.4491(2) 0.0200(8) Uani 1 1 d . . . . .
H2 H 0.280432 -0.019644 0.482450 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3448(3) -0.0455(3) 0.4115(2) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.3350(3) -0.1449(3) 0.4174(2) 0.0243(9) Uani 1 1 d . . . . .
H4 H 0.353529 -0.165280 0.377919 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) -0.1494(3) 0.4832(3) 0.0296(11) Uani 1 1 d . . . . .
H5A H 0.468750 -0.100910 0.486614 0.044 Uiso 1 1 calc R U . . .
H5B H 0.403067 -0.211709 0.482558 0.044 Uiso 1 1 calc R U . . .
H5C H 0.379671 -0.138536 0.522262 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2295(4) -0.2120(3) 0.4154(3) 0.0409(14) Uani 1 1 d . . . . .
H6A H 0.187280 -0.210848 0.372327 0.061 Uiso 1 1 calc R U . . .
H6B H 0.209757 -0.192005 0.453168 0.061 Uiso 1 1 calc R U . . .
H6C H 0.223940 -0.276177 0.419271 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4311(3) -0.0082(3) 0.3154(2) 0.0211(9) Uani 1 1 d . . . . .
H7 H 0.458917 0.049778 0.292469 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5149(4) -0.0336(3) 0.3450(3) 0.0306(11) Uani 1 1 d . . . . .
H8A H 0.560575 0.013835 0.382646 0.046 Uiso 1 1 calc R U . . .
H8B H 0.548507 -0.035358 0.309723 0.046 Uiso 1 1 calc R U . . .
H8C H 0.489476 -0.095579 0.361567 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3508(4) -0.0835(3) 0.2606(2) 0.0305(11) Uani 1 1 d . . . . .
H9A H 0.312223 -0.055403 0.232548 0.046 Uiso 1 1 calc R U . . .
H9B H 0.308788 -0.134715 0.282173 0.046 Uiso 1 1 calc R U . . .
H9C H 0.380159 -0.108544 0.231994 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4892(3) 0.2917(3) 0.4285(2) 0.0147(7) Uani 1 1 d . . . . .
C11 C 0.4864(3) 0.3204(3) 0.5360(2) 0.0187(8) Uani 1 1 d . . . . .
H11 H 0.463780 0.314711 0.576331 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5727(3) 0.3844(3) 0.5287(2) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.6503(3) 0.4614(3) 0.5818(2) 0.0205(9) Uani 1 1 d . . . . .
H13 H 0.710325 0.489666 0.564268 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6746(4) 0.4207(3) 0.6475(2) 0.0288(11) Uani 1 1 d . . . . .
H14A H 0.694801 0.371460 0.638036 0.043 Uiso 1 1 calc R U . . .
H14B H 0.617035 0.393618 0.666067 0.043 Uiso 1 1 calc R U . . .
H14C H 0.727423 0.470883 0.680404 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6193(4) 0.5394(3) 0.5944(3) 0.0286(11) Uani 1 1 d . . . . .
H15A H 0.598026 0.559893 0.550906 0.043 Uiso 1 1 calc R U . . .
H15B H 0.674383 0.592963 0.623184 0.043 Uiso 1 1 calc R U . . .
H15C H 0.565698 0.515403 0.617041 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6561(3) 0.4180(3) 0.4302(2) 0.0187(8) Uani 1 1 d . . . . .
H16 H 0.634794 0.390210 0.381692 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6768(4) 0.5215(3) 0.4291(2) 0.0270(10) Uani 1 1 d . . . . .
H17A H 0.615556 0.527117 0.413826 0.040 Uiso 1 1 calc R U . . .
H17B H 0.718435 0.549470 0.397860 0.040 Uiso 1 1 calc R U . . .
H17C H 0.709855 0.554666 0.474801 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7442(3) 0.4013(3) 0.4621(2) 0.0242(10) Uani 1 1 d . . . . .
H18A H 0.726289 0.333436 0.458547 0.036 Uiso 1 1 calc R U . . .
H18B H 0.767593 0.427092 0.509984 0.036 Uiso 1 1 calc R U . . .
H18C H 0.795603 0.432486 0.438297 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3093(3) 0.2227(3) 0.3378(2) 0.0168(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1994(3) 0.3815(2) 0.0216(8) Uani 1 1 d . . . . .
H20 H 0.142322 0.185262 0.412907 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1575(3) 0.2195(3) 0.3183(2) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.0655(3) 0.2288(4) 0.2852(3) 0.0294(10) Uani 1 1 d . . . . .
H22 H 0.068440 0.244306 0.237881 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0601(5) 0.3093(5) 0.3233(3) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.117742 0.367758 0.323738 0.092 Uiso 1 1 calc R U . . .
H23B H 0.057401 0.295726 0.369983 0.092 Uiso 1 1 calc R U . . .
H23C H 0.001677 0.316449 0.300658 0.092 Uiso 1 1 calc R U . . .
C24 C -0.0229(4) 0.1359(5) 0.2813(4) 0.0583(18) Uani 1 1 d . . . . .
H24A H -0.013781 0.085137 0.259777 0.087 Uiso 1 1 calc R U . . .
H24B H -0.080916 0.140143 0.254457 0.087 Uiso 1 1 calc R U . . .
H24C H -0.030957 0.122391 0.327213 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2440(3) 0.2575(3) 0.2218(2) 0.0218(9) Uani 1 1 d . . . . .
H25 H 0.308278 0.262236 0.216894 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1664(3) 0.1769(3) 0.1695(2) 0.0287(10) Uani 1 1 d . . . . .
H26A H 0.179396 0.120995 0.173735 0.043 Uiso 1 1 calc R U . . .
H26B H 0.167744 0.195729 0.123763 0.043 Uiso 1 1 calc R U . . .
H26C H 0.102285 0.162218 0.177660 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2441(4) 0.3528(3) 0.2095(3) 0.0279(10) Uani 1 1 d . . . . .
H27A H 0.299182 0.402022 0.241825 0.042 Uiso 1 1 calc R U . . .
H27B H 0.183356 0.352438 0.215807 0.042 Uiso 1 1 calc R U . . .
H27C H 0.249723 0.365544 0.163123 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2918(3) 0.1703(3) 0.5253(2) 0.0210(8) Uani 1 1 d . . . . .
C29 C 0.3108(4) 0.1184(3) 0.5768(2) 0.0268(10) Uani 1 1 d . . . . .
H29 H 0.343145 0.080845 0.569326 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2858(4) 0.1179(4) 0.6381(3) 0.0337(11) Uani 1 1 d . . . . .
H30 H 0.299009 0.079355 0.670779 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2414(4) 0.1741(4) 0.6515(3) 0.0346(11) Uani 1 1 d . . . . .
H31A H 0.224101 0.174531 0.693575 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2225(4) 0.2296(4) 0.6032(3) 0.0302(10) Uani 1 1 d . . . . .
H32 H 0.192087 0.268396 0.611896 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2483(3) 0.2281(3) 0.5418(2) 0.0244(9) Uani 1 1 d . . . . .
H33A H 0.236162 0.267633 0.509619 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5556(3) 0.2197(3) 0.3335(2) 0.0196(8) Uani 1 1 d . . . . .
C35 C 0.7158(4) 0.2209(4) 0.3109(3) 0.0315(10) Uani 1 1 d . . . . .
C36 C 0.7714(4) 0.1923(5) 0.3716(3) 0.0421(13) Uani 1 1 d . . . . .
H36A H 0.786613 0.235068 0.412183 0.063 Uiso 1 1 calc R U . . .
H36B H 0.831815 0.195834 0.362256 0.063 Uiso 1 1 calc R U . . .
H36C H 0.731301 0.127617 0.379045 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7743(4) 0.3201(4) 0.2965(3) 0.0401(12) Uani 1 1 d . . . . .
H37A H 0.791176 0.364256 0.336647 0.060 Uiso 1 1 calc R U . . .
H37B H 0.735831 0.336146 0.258094 0.060 Uiso 1 1 calc R U . . .
H37C H 0.833907 0.324142 0.285349 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6849(4) 0.1507(4) 0.2481(3) 0.0415(13) Uani 1 1 d . . . . .
H38A H 0.649903 0.170135 0.209647 0.062 Uiso 1 1 calc R U . . .
H38B H 0.642332 0.087816 0.257149 0.062 Uiso 1 1 calc R U . . .
H38C H 0.742579 0.149313 0.237329 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3873(3) 0.1576(3) 0.2472(2) 0.0199(8) Uani 1 1 d . . . . .
C40 C 0.3485(4) 0.0877(3) 0.1208(2) 0.0280(10) Uani 1 1 d . . . . .
C41 C 0.2501(4) 0.0032(4) 0.0983(3) 0.0400(13) Uani 1 1 d . . . . .
H41A H 0.247024 -0.045667 0.128553 0.060 Uiso 1 1 calc R U . . .
H41B H 0.241326 -0.021816 0.051715 0.060 Uiso 1 1 calc R U . . .
H41C H 0.198562 0.022796 0.100164 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4311(4) 0.0603(4) 0.1182(3) 0.0363(12) Uani 1 1 d . . . . .
H42A H 0.493438 0.116022 0.132241 0.054 Uiso 1 1 calc R U . . .
H42B H 0.422870 0.034930 0.071814 0.054 Uiso 1 1 calc R U . . .
H42C H 0.430016 0.012297 0.148969 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3543(4) 0.1684(4) 0.0781(3) 0.0343(11) Uani 1 1 d . . . . .
H43A H 0.420212 0.219283 0.090957 0.051 Uiso 1 1 calc R U . . .
H43B H 0.307940 0.192098 0.085991 0.051 Uiso 1 1 calc R U . . .
H43C H 0.338562 0.145690 0.029952 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4773(3) 0.3357(3) 0.2949(2) 0.0188(8) Uani 1 1 d . . . . .
C45 C 0.5409(4) 0.4812(3) 0.2270(3) 0.0280(10) Uani 1 1 d . . . . .
C46 C 0.5255(4) 0.5635(4) 0.2537(3) 0.0391(13) Uani 1 1 d . . . . .
H46A H 0.456220 0.543479 0.250898 0.059 Uiso 1 1 calc R U . . .
H46B H 0.548254 0.615763 0.226321 0.059 Uiso 1 1 calc R U . . .
H46C H 0.562113 0.584089 0.301084 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4836(4) 0.4458(4) 0.1538(3) 0.0370(12) Uani 1 1 d . . . . .
H47A H 0.414623 0.427971 0.150746 0.056 Uiso 1 1 calc R U . . .
H47B H 0.491910 0.390889 0.138705 0.056 Uiso 1 1 calc R U . . .
H47C H 0.507410 0.495859 0.124866 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6478(4) 0.5079(4) 0.2338(3) 0.0372(12) Uani 1 1 d . . . . .
H48A H 0.655370 0.455719 0.212942 0.056 Uiso 1 1 calc R U . . .
H48B H 0.681493 0.520992 0.281994 0.056 Uiso 1 1 calc R U . . .
H48C H 0.675610 0.564172 0.210973 0.056 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25966(3) 0.64709(3) 0.03018(2) 0.02048(12) Uani 1 1 d . . . . .
P1 P 0.3276(8) 0.6766(8) -0.0572(5) 0.0256(10) Uani 0.260(7) 1 d . . P A 1
N14 N 0.376(3) 0.698(3) -0.114(2) 0.0272(6) Uani 0.260(7) 1 d . . P A 1
N14D N 0.3140(9) 0.6681(9) -0.0416(6) 0.0256(10) Uani 0.740(7) 1 d . . P A 2
P1D P 0.3632(3) 0.6875(3) -0.1065(2) 0.0272(6) Uani 0.740(7) 1 d . . P A 2
Si1 Si 0.22331(10) 0.43613(9) -0.03550(7) 0.0286(3) Uani 1 1 d . . . . .
Si2 Si 0.49373(9) 0.78209(9) 0.10004(7) 0.0248(3) Uani 1 1 d . . . . .
Si3 Si 0.15596(10) 0.76331(9) -0.06707(7) 0.0261(3) Uani 1 1 d . . . . .
N10 N 0.1881(3) 0.6172(3) 0.11898(19) 0.0214(7) Uani 1 1 d . . . . .
N11 N 0.2038(3) 0.5053(3) 0.0215(2) 0.0261(8) Uani 1 1 d . . . . .
N12 N 0.3763(3) 0.7153(3) 0.1082(2) 0.0248(8) Uani 1 1 d . . . . .
N13 N 0.1672(3) 0.7080(3) 0.0056(2) 0.0261(8) Uani 1 1 d . . . . .
C49 C 0.1350(4) 0.4593(3) 0.0633(2) 0.0259(10) Uani 1 1 d . . . . .
H49A H 0.132329 0.396074 0.070713 0.031 Uiso 1 1 calc R U . . .
H49B H 0.069297 0.451164 0.039407 0.031 Uiso 1 1 calc R U . . .
C50 C 0.1662(4) 0.5184(3) 0.1318(3) 0.0298(10) Uani 1 1 d . . . . .
H50A H 0.113497 0.494155 0.155985 0.036 Uiso 1 1 calc R U . . .
H50B H 0.224547 0.514961 0.160262 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3601(3) 0.6981(3) 0.1763(2) 0.0246(9) Uani 1 1 d . . . . .
H51A H 0.407744 0.752526 0.209384 0.029 Uiso 1 1 calc R U . . .
H51B H 0.369343 0.641507 0.189770 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2576(3) 0.6835(3) 0.1770(2) 0.0282(10) Uani 1 1 d . . . . .
H52A H 0.242006 0.658570 0.219644 0.034 Uiso 1 1 calc R U . . .
H52B H 0.253117 0.744476 0.174904 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1174(4) 0.7147(4) 0.0572(2) 0.0278(10) Uani 1 1 d . . . . .
H53A H 0.054733 0.715634 0.035147 0.033 Uiso 1 1 calc R U . . .
H53B H 0.157533 0.774111 0.087604 0.033 Uiso 1 1 calc R U . . .
C54 C 0.0991(4) 0.6308(4) 0.0987(3) 0.0306(10) Uani 1 1 d . . . . .
H54A H 0.078851 0.642528 0.139570 0.037 Uiso 1 1 calc R U . . .
H54B H 0.046264 0.573238 0.071257 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3545(4) 0.4724(4) -0.0291(3) 0.0362(12) Uani 1 1 d . . . . .
H55A H 0.381736 0.532830 -0.047512 0.054 Uiso 1 1 calc R U . . .
H55B H 0.362614 0.424468 -0.055090 0.054 Uiso 1 1 calc R U . . .
H55C H 0.388343 0.478964 0.018568 0.054 Uiso 1 1 calc R U . . .
C56 C 0.1744(5) 0.3095(4) -0.0151(4) 0.0499(16) Uani 1 1 d . . . . .
H56A H 0.208005 0.306755 0.030993 0.075 Uiso 1 1 calc R U . . .
H56B H 0.185368 0.270831 -0.047561 0.075 Uiso 1 1 calc R U . . .
H56C H 0.104642 0.285583 -0.018108 0.075 Uiso 1 1 calc R U . . .
C57 C 0.1625(4) 0.4359(4) -0.1253(3) 0.0396(12) Uani 1 1 d . . . . .
H57A H 0.190338 0.499689 -0.138742 0.059 Uiso 1 1 calc R U . . .
H57B H 0.092748 0.415114 -0.129519 0.059 Uiso 1 1 calc R U . . .
H57C H 0.172291 0.392788 -0.154876 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5482(4) 0.7078(4) 0.0697(3) 0.0354(12) Uani 1 1 d . . . . .
H58A H 0.515109 0.682024 0.022327 0.053 Uiso 1 1 calc R U . . .
H58B H 0.540677 0.655927 0.097811 0.053 Uiso 1 1 calc R U . . .
H58C H 0.617413 0.746425 0.073071 0.053 Uiso 1 1 calc R U . . .
C59 C 0.5011(4) 0.8759(3) 0.0446(3) 0.0317(11) Uani 1 1 d . . . . .
H59A H 0.470381 0.847672 -0.002579 0.047 Uiso 1 1 calc R U . . .
H59B H 0.569398 0.918766 0.048479 0.047 Uiso 1 1 calc R U . . .
H59C H 0.467459 0.911058 0.058347 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5751(4) 0.8449(4) 0.1848(3) 0.0414(13) Uani 1 1 d . . . . .
H60A H 0.551742 0.887875 0.201700 0.062 Uiso 1 1 calc R U . . .
H60B H 0.641491 0.880921 0.179892 0.062 Uiso 1 1 calc R U . . .
H60C H 0.574476 0.798623 0.216942 0.062 Uiso 1 1 calc R U . . .
C61 C 0.1112(4) 0.6789(4) -0.1449(3) 0.0363(12) Uani 1 1 d . . . . .
H61A H 0.159755 0.655666 -0.148004 0.054 Uiso 1 1 calc R U . . .
H61B H 0.100096 0.710792 -0.184927 0.054 Uiso 1 1 calc R U . . .
H61C H 0.050229 0.625765 -0.142843 0.054 Uiso 1 1 calc R U . . .
C62 C 0.0628(4) 0.8111(4) -0.0686(3) 0.0377(12) Uani 1 1 d . . . . .
H62A H -0.000718 0.758756 -0.071040 0.057 Uiso 1 1 calc R U . . .
H62B H 0.058962 0.845435 -0.108339 0.057 Uiso 1 1 calc R U . . .
H62C H 0.081900 0.853813 -0.027218 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2702(4) 0.8667(3) -0.0720(3) 0.0308(11) Uani 1 1 d . . . . .
H63A H 0.320600 0.845541 -0.073700 0.046 Uiso 1 1 calc R U . . .
H63B H 0.291945 0.912374 -0.031816 0.046 Uiso 1 1 calc R U . . .
H63C H 0.257871 0.896493 -0.112913 0.046 Uiso 1 1 calc R U . . .
C1S C 0.043(3) -0.143(2) 0.4746(14) 0.200(9) Uiso 0.5 1 d D U P B -1
H1S1 H 0.044951 -0.201480 0.488706 0.300 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.010128 -0.157228 0.433885 0.300 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.104549 -0.101634 0.464538 0.300 Uiso 0.5 1 calc R U P B -1
C2S C 0.0247(15) -0.0932(12) 0.5316(10) 0.116(5) Uiso 0.5 1 d D U P B -1
H2S1 H -0.037096 -0.136089 0.542162 0.139 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.077440 -0.080564 0.572778 0.139 Uiso 0.5 1 calc R U P B -1
C3S C 0.0199(16) -0.0049(14) 0.5158(10) 0.112(6) Uiso 0.5 1 d D U P B -1
H3S1 H -0.007205 -0.011267 0.466251 0.134 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.087579 0.044446 0.525235 0.134 Uiso 0.5 1 calc R U P B -1
C4S C -0.0349(17) 0.0313(15) 0.5493(10) 0.116(5) Uiso 0.5 1 d D U P B -1
H4S1 H 0.005439 0.063967 0.594623 0.139 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.093946 -0.022182 0.555700 0.139 Uiso 0.5 1 calc R U P B -1
C5S C -0.064(3) 0.100(2) 0.5074(17) 0.200(9) Uiso 0.5 1 d D U P B -1
H5S1 H -0.100527 0.122429 0.530987 0.300 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.005788 0.153124 0.501683 0.300 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.105089 0.067048 0.462792 0.300 Uiso 0.5 1 calc R U P B -1
C6S C 0.0635(12) 0.8601(15) 0.2449(10) 0.129(4) Uani 0.544(5) 1 d D U P C 1
H6S1 H 0.071720 0.830321 0.286492 0.193 Uiso 0.544(5) 1 calc R U P C 1
H6S2 H 0.069252 0.824757 0.207313 0.193 Uiso 0.544(5) 1 calc R U P C 1
H6S3 H 0.113874 0.925090 0.251428 0.193 Uiso 0.544(5) 1 calc R U P C 1
C7S C -0.0358(11) 0.8605(14) 0.2285(8) 0.120(3) Uani 0.544(5) 1 d D U P C 1
H7S1 H -0.086327 0.794853 0.222846 0.144 Uiso 0.544(5) 1 calc R U P C 1
H7S2 H -0.041700 0.895198 0.266967 0.144 Uiso 0.544(5) 1 calc R U P C 1
C8S C -0.0532(10) 0.9054(13) 0.1651(8) 0.119(4) Uani 0.544(5) 1 d D U P C 1
H8S1 H -0.042586 0.873755 0.127226 0.143 Uiso 0.544(5) 1 calc R U P C 1
H8S2 H -0.005878 0.972447 0.171906 0.143 Uiso 0.544(5) 1 calc R U P C 1
C9S C -0.1555(11) 0.8989(14) 0.1462(9) 0.132(5) Uani 0.544(5) 1 d D U P C 1
H9S1 H -0.202745 0.832361 0.144109 0.158 Uiso 0.544(5) 1 calc R U P C 1
H9S2 H -0.163898 0.935986 0.182026 0.158 Uiso 0.544(5) 1 calc R U P C 1
C10S C -0.1767(16) 0.9346(19) 0.0795(11) 0.199(9) Uani 0.544(5) 1 d D U P C 1
H10A H -0.243214 0.929193 0.069264 0.299 Uiso 0.544(5) 1 calc R U P C 1
H10B H -0.130963 1.000839 0.081627 0.299 Uiso 0.544(5) 1 calc R U P C 1
H10C H -0.169801 0.897240 0.043720 0.299 Uiso 0.544(5) 1 calc R U P C 1
O6D O 0.1240(7) 0.9583(7) 0.2858(5) 0.055(2) Uani 0.456(5) 1 d D U P C 2
C7D C 0.1165(10) 0.9339(10) 0.2182(6) 0.076(4) Uani 0.456(5) 1 d D U P C 2
H7D1 H 0.178605 0.933646 0.214449 0.092 Uiso 0.456(5) 1 calc R U P C 2
H7D2 H 0.108244 0.983709 0.191654 0.092 Uiso 0.456(5) 1 calc R U P C 2
C8D C 0.0358(15) 0.8409(13) 0.1858(9) 0.113(4) Uani 0.456(5) 1 d D U P C 2
H8D1 H 0.061296 0.795796 0.174726 0.135 Uiso 0.456(5) 1 calc R U P C 2
H8D2 H -0.005789 0.848159 0.144041 0.135 Uiso 0.456(5) 1 calc R U P C 2
C9D C -0.0187(16) 0.8099(13) 0.2405(11) 0.120(3) Uani 0.456(5) 1 d D U P C 2
H9D1 H -0.087692 0.797441 0.223593 0.144 Uiso 0.456(5) 1 calc R U P C 2
H9D2 H -0.015242 0.752314 0.257711 0.144 Uiso 0.456(5) 1 calc R U P C 2
C10D C 0.0330(11) 0.8921(12) 0.2947(10) 0.093(4) Uani 0.456(5) 1 d D U P C 2
H10D H -0.009195 0.924693 0.295536 0.112 Uiso 0.456(5) 1 calc R U P C 2
H10E H 0.043286 0.868176 0.339295 0.112 Uiso 0.456(5) 1 calc R U P C 2
C11S C 0.9420(17) 0.6694(18) 0.4730(10) 0.101(2) Uani 0.415(6) 1 d D U P D 1
H11B H 0.983543 0.733753 0.494784 0.152 Uiso 0.415(6) 1 calc R U P D 1
H11C H 0.873798 0.655730 0.469302 0.152 Uiso 0.415(6) 1 calc R U P D 1
H11D H 0.958475 0.624736 0.500240 0.152 Uiso 0.415(6) 1 calc R U P D 1
C12S C 0.9562(15) 0.6611(13) 0.4103(10) 0.101(2) Uani 0.415(6) 1 d D U P D 1
H12A H 0.941698 0.708507 0.384394 0.122 Uiso 0.415(6) 1 calc R U P D 1
H12B H 1.026025 0.677641 0.415204 0.122 Uiso 0.415(6) 1 calc R U P D 1
C13S C 0.9050(12) 0.5772(13) 0.3730(9) 0.101(2) Uani 0.415(6) 1 d D U P D 1
H13B H 0.836172 0.554247 0.374840 0.122 Uiso 0.415(6) 1 calc R U P D 1
H13C H 0.928955 0.531816 0.393505 0.122 Uiso 0.415(6) 1 calc R U P D 1
C14S C 0.9098(10) 0.5784(11) 0.3074(8) 0.073(2) Uani 0.415(6) 1 d D U P D 1
H14D H 0.849777 0.527638 0.279225 0.088 Uiso 0.415(6) 1 calc R U P D 1
H14E H 0.913766 0.639335 0.292167 0.088 Uiso 0.415(6) 1 calc R U P D 1
C15S C 0.9873(15) 0.5665(17) 0.2982(10) 0.079(3) Uani 0.415(6) 1 d D U P D 1
H15D H 0.988188 0.567811 0.250086 0.118 Uiso 0.415(6) 1 calc R U P D 1
H15E H 1.046937 0.617340 0.325341 0.118 Uiso 0.415(6) 1 calc R U P D 1
H15F H 0.982974 0.505687 0.312404 0.118 Uiso 0.415(6) 1 calc R U P D 1
C11D C 0.9836(12) 0.6618(13) 0.4956(8) 0.101(2) Uani 0.585(6) 1 d D U P D 2
H11E H 1.002097 0.656636 0.544123 0.152 Uiso 0.585(6) 1 calc R U P D 2
H11F H 1.020203 0.726567 0.486538 0.152 Uiso 0.585(6) 1 calc R U P D 2
H11G H 0.913879 0.645148 0.481982 0.152 Uiso 0.585(6) 1 calc R U P D 2
C12D C 1.0038(11) 0.6021(10) 0.4596(6) 0.101(2) Uani 0.585(6) 1 d D U P D 2
H12C H 1.073781 0.619389 0.477773 0.122 Uiso 0.585(6) 1 calc R U P D 2
H12D H 0.968646 0.538880 0.473268 0.122 Uiso 0.585(6) 1 calc R U P D 2
C13D C 0.9888(12) 0.5895(13) 0.3927(6) 0.101(2) Uani 0.585(6) 1 d D U P D 2
H13D H 1.017218 0.652761 0.377266 0.122 Uiso 0.585(6) 1 calc R U P D 2
H13E H 0.917704 0.563184 0.373684 0.122 Uiso 0.585(6) 1 calc R U P D 2
C14D C 1.0215(9) 0.5350(8) 0.3632(6) 0.073(2) Uani 0.585(6) 1 d D U P D 2
H14F H 0.982933 0.468668 0.369691 0.088 Uiso 0.585(6) 1 calc R U P D 2
H14G H 1.089588 0.552512 0.387793 0.088 Uiso 0.585(6) 1 calc R U P D 2
C15D C 1.0187(11) 0.5393(11) 0.2949(6) 0.079(3) Uani 0.585(6) 1 d D U P D 2
H15G H 1.044037 0.497120 0.279625 0.118 Uiso 0.585(6) 1 calc R U P D 2
H15H H 0.951421 0.519901 0.269273 0.118 Uiso 0.585(6) 1 calc R U P D 2
H15I H 1.058488 0.604069 0.287445 0.118 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
C44 Fe1 C34 88.96(18) . . ?
C44 Fe1 C39 88.30(18) . . ?
C34 Fe1 C39 87.84(18) . . ?
C44 Fe1 C10 92.06(17) . . ?
C34 Fe1 C10 92.56(17) . . ?
C39 Fe1 C10 179.5(2) . . ?
C44 Fe1 C19 92.83(17) . . ?
C34 Fe1 C19 178.20(18) . . ?
C39 Fe1 C19 92.38(17) . . ?
C10 Fe1 C19 87.21(16) . . ?
C44 Fe1 C1 178.16(18) . . ?
C34 Fe1 C1 92.45(18) . . ?
C39 Fe1 C1 92.94(17) . . ?
C10 Fe1 C1 86.70(16) . . ?
C19 Fe1 C1 85.76(17) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 B1 120.3(3) . . ?
C2 N1 B1 130.4(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C7 124.6(4) . . ?
C3 N2 C7 124.6(3) . . ?
C10 N3 C11 109.9(3) . . ?
C10 N3 B1 122.5(3) . . ?
C11 N3 B1 127.6(4) . . ?
C10 N4 C12 110.1(3) . . ?
C10 N4 C16 124.6(3) . . ?
C12 N4 C16 125.2(3) . . ?
C19 N5 C20 109.7(4) . . ?
C19 N5 B1 119.7(3) . . ?
C20 N5 B1 130.5(4) . . ?
C19 N6 C21 110.8(4) . . ?
C19 N6 C25 124.2(4) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 170.3(5) . . ?
C39 N8 C40 170.4(5) . . ?
C44 N9 C45 170.9(5) . . ?
N3 B1 N1 105.6(3) . . ?
N3 B1 N5 105.7(3) . . ?
N1 B1 N5 103.3(3) . . ?
N3 B1 C28 108.1(3) . . ?
N1 B1 C28 117.4(4) . . ?
N5 B1 C28 115.8(4) . . ?
N1 C1 N2 105.6(3) . . ?
N1 C1 Fe1 120.7(3) . . ?
N2 C1 Fe1 133.7(3) . . ?
C3 C2 N1 109.2(4) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.2(4) . . ?
C2 C3 C4 127.9(4) . . ?
N2 C3 C4 126.7(4) . . ?
C3 C4 C6 110.1(4) . . ?
C3 C4 C5 110.8(4) . . ?
C6 C4 C5 110.1(4) . . ?
C3 C4 H4 108.6 . . ?
C6 C4 H4 108.6 . . ?
C5 C4 H4 108.6 . . ?
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 112.0(4) . . ?
C8 C7 C9 113.2(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 105.6(3) . . ?
N3 C10 Fe1 119.8(3) . . ?
N4 C10 Fe1 134.6(3) . . ?
C12 C11 N3 108.7(4) . . ?
C12 C11 H11 125.6 . . ?
N3 C11 H11 125.6 . . ?
C11 C12 N4 105.6(4) . . ?
C11 C12 C13 126.9(4) . . ?
N4 C12 C13 127.4(4) . . ?
C12 C13 C14 110.6(4) . . ?
C12 C13 C15 110.9(4) . . ?
C14 C13 C15 111.2(4) . . ?
C12 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 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 111.5(4) . . ?
N4 C16 C17 111.5(4) . . ?
C18 C16 C17 114.0(4) . . ?
N4 C16 H16 106.4 . . ?
C18 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
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 104.5(3) . . ?
N5 C19 Fe1 121.2(3) . . ?
N6 C19 Fe1 134.2(3) . . ?
C21 C20 N5 110.3(4) . . ?
C21 C20 H20 124.9 . . ?
N5 C20 H20 124.9 . . ?
C20 C21 N6 104.7(4) . . ?
C20 C21 C22 127.2(4) . . ?
N6 C21 C22 128.0(4) . . ?
C21 C22 C23 109.9(4) . . ?
C21 C22 C24 110.3(4) . . ?
C23 C22 C24 112.4(5) . . ?
C21 C22 H22 108.1 . . ?
C23 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 112.0(4) . . ?
N6 C25 C26 111.1(4) . . ?
C27 C25 C26 113.6(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 114.3(4) . . ?
C29 C28 B1 123.1(4) . . ?
C33 C28 B1 121.6(4) . . ?
C30 C29 C28 124.2(4) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 123.0(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.8(4) . . ?
N7 C35 C37 108.2(4) . . ?
N7 C35 C38 108.2(4) . . ?
C37 C35 C38 110.7(5) . . ?
N7 C35 C36 107.3(4) . . ?
C37 C35 C36 112.0(5) . . ?
C38 C35 C36 110.3(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 174.8(4) . . ?
N8 C40 C41 109.1(4) . . ?
N8 C40 C43 107.7(4) . . ?
C41 C40 C43 111.5(4) . . ?
N8 C40 C42 107.0(4) . . ?
C41 C40 C42 111.2(4) . . ?
C43 C40 C42 110.3(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 176.7(4) . . ?
N9 C45 C48 108.0(4) . . ?
N9 C45 C47 107.8(4) . . ?
C48 C45 C47 110.9(4) . . ?
N9 C45 C46 107.8(4) . . ?
C48 C45 C46 111.1(4) . . ?
C47 C45 C46 111.1(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 99.2(4) . . ?
N14D Mo1 N12 101.9(4) . . ?
N11 Mo1 N12 115.88(16) . . ?
N14D Mo1 N13 100.5(4) . . ?
N11 Mo1 N13 118.26(16) . . ?
N12 Mo1 N13 116.10(16) . . ?
N11 Mo1 P1 100.6(3) . . ?
N12 Mo1 P1 101.2(3) . . ?
N13 Mo1 P1 99.8(3) . . ?
N14D Mo1 N10 178.5(5) . . ?
N11 Mo1 N10 79.58(15) . . ?
N12 Mo1 N10 79.44(14) . . ?
N13 Mo1 N10 79.44(15) . . ?
P1 Mo1 N10 179.2(3) . . ?
N14 P1 Mo1 178(2) . . ?
P1D N14D Mo1 179.8(8) . . ?
N11 Si1 C55 112.2(2) . . ?
N11 Si1 C57 112.9(2) . . ?
C55 Si1 C57 108.8(3) . . ?
N11 Si1 C56 109.9(2) . . ?
C55 Si1 C56 105.2(3) . . ?
C57 Si1 C56 107.5(3) . . ?
N12 Si2 C59 112.6(2) . . ?
N12 Si2 C58 112.3(2) . . ?
C59 Si2 C58 109.9(2) . . ?
N12 Si2 C60 110.1(2) . . ?
C59 Si2 C60 105.3(3) . . ?
C58 Si2 C60 106.3(3) . . ?
N13 Si3 C61 111.3(2) . . ?
N13 Si3 C63 113.8(2) . . ?
C61 Si3 C63 109.7(2) . . ?
N13 Si3 C62 109.3(2) . . ?
C61 Si3 C62 106.6(3) . . ?
C63 Si3 C62 105.8(2) . . ?
C52 N10 C54 112.3(4) . . ?
C52 N10 C50 111.4(4) . . ?
C54 N10 C50 111.4(4) . . ?
C52 N10 Mo1 107.0(3) . . ?
C54 N10 Mo1 106.9(3) . . ?
C50 N10 Mo1 107.5(3) . . ?
C49 N11 Si1 119.1(3) . . ?
C49 N11 Mo1 115.5(3) . . ?
Si1 N11 Mo1 125.2(2) . . ?
C51 N12 Si2 118.8(3) . . ?
C51 N12 Mo1 115.9(3) . . ?
Si2 N12 Mo1 124.9(2) . . ?
C53 N13 Si3 119.4(3) . . ?
C53 N13 Mo1 116.2(3) . . ?
Si3 N13 Mo1 123.9(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 108.1(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 109.9(4) . . ?
N12 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
N12 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N10 C52 C51 109.9(4) . . ?
N10 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
N10 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
N13 C53 C54 110.2(4) . . ?
N13 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N13 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N10 C54 C53 109.5(4) . . ?
N10 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
N10 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
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 113.9(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 120.6(11) . . ?
C2S C3S H3S1 107.2 . . ?
C4S C3S H3S1 107.2 . . ?
C2S C3S H3S2 107.2 . . ?
C4S C3S H3S2 107.2 . . ?
H3S1 C3S H3S2 106.8 . . ?
C3S C4S C5S 111.4(9) . . ?
C3S C4S H4S1 109.4 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
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 109.4 . . ?
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 112.3(9) . . ?
C8S C7S H7S1 109.1 . . ?
C6S C7S H7S1 109.2 . . ?
C8S C7S H7S2 109.2 . . ?
C6S C7S H7S2 109.1 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 111.8(9) . . ?
C7S C8S H8S1 109.3 . . ?
C9S C8S H8S1 109.3 . . ?
C7S C8S H8S2 109.2 . . ?
C9S C8S H8S2 109.3 . . ?
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 101.3(11) . . ?
O6D C7D C8D 116.5(11) . . ?
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 102.1(9) . . ?
C7D C8D H8D1 111.3 . . ?
C9D C8D H8D1 111.4 . . ?
C7D C8D H8D2 111.3 . . ?
C9D C8D H8D2 111.3 . . ?
H8D1 C8D H8D2 109.2 . . ?
C10D C9D C8D 103.5(10) . . ?
C10D C9D H9D1 111.1 . . ?
C8D C9D H9D1 111.1 . . ?
C10D C9D H9D2 111.1 . . ?
C8D C9D H9D2 111.0 . . ?
H9D1 C9D H9D2 109.0 . . ?
O6D C10D C9D 113.9(12) . . ?
O6D C10D H10D 108.8 . . ?
C9D C10D H10D 108.8 . . ?
O6D C10D H10E 108.8 . . ?
C9D C10D H10E 108.8 . . ?
H10D C10D H10E 107.7 . . ?
C12S C11S H11B 109.4 . . ?
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 117.5(16) . . ?
C13S C12S H12A 107.9 . . ?
C11S C12S H12A 107.9 . . ?
C13S C12S H12B 107.9 . . ?
C11S C12S H12B 107.9 . . ?
H12A C12S H12B 107.2 . . ?
C12S C13S C14S 114.1(15) . . ?
C12S C13S H13B 108.7 . . ?
C14S C13S H13B 108.7 . . ?
C12S C13S H13C 108.7 . . ?
C14S C13S H13C 108.8 . . ?
H13B C13S H13C 107.6 . . ?
C15S C14S C13S 111.9(13) . . ?
C15S C14S H14D 109.2 . . ?
C13S C14S H14D 109.2 . . ?
C15S C14S H14E 109.2 . . ?
C13S C14S H14E 109.2 . . ?
H14D C14S H14E 107.9 . . ?
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 126.8(12) . . ?
C13D C12D H12C 105.6 . . ?
C11D C12D H12C 105.6 . . ?
C13D C12D H12D 105.6 . . ?
C11D C12D H12D 105.6 . . ?
H12C C12D H12D 106.1 . . ?
C12D C13D C14D 121.1(14) . . ?
C12D C13D H13D 107.0 . . ?
C14D C13D H13D 107.1 . . ?
C12D C13D H13E 107.1 . . ?
C14D C13D H13E 107.1 . . ?
H13D C13D H13E 106.8 . . ?
C13D C14D C15D 117.2(12) . . ?
C13D C14D H14F 108.0 . . ?
C15D C14D H14F 108.0 . . ?
C13D C14D H14G 108.0 . . ?
C15D C14D H14G 108.0 . . ?
H14F C14D H14G 107.2 . . ?
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 C44 1.873(4) . ?
Fe1 C34 1.874(4) . ?
Fe1 C39 1.877(4) . ?
Fe1 C10 2.003(4) . ?
Fe1 C19 2.008(4) . ?
Fe1 C1 2.026(4) . ?
N1 C1 1.361(5) . ?
N1 C2 1.383(5) . ?
N1 B1 1.553(6) . ?
N2 C1 1.362(5) . ?
N2 C3 1.401(5) . ?
N2 C7 1.471(5) . ?
N3 C10 1.346(5) . ?
N3 C11 1.388(5) . ?
N3 B1 1.551(6) . ?
N4 C10 1.374(5) . ?
N4 C12 1.403(5) . ?
N4 C16 1.477(5) . ?
N5 C19 1.368(6) . ?
N5 C20 1.370(5) . ?
N5 B1 1.567(6) . ?
N6 C19 1.380(5) . ?
N6 C21 1.408(6) . ?
N6 C25 1.469(6) . ?
N7 C34 1.157(6) . ?
N7 C35 1.481(6) . ?
N8 C39 1.167(6) . ?
N8 C40 1.465(6) . ?
N9 C44 1.157(6) . ?
N9 C45 1.472(6) . ?
B1 C28 1.605(7) . ?
C2 C3 1.346(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.513(6) . ?
C4 C6 1.532(7) . ?
C4 C5 1.538(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 1.527(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 1.344(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.512(6) . ?
C13 C14 1.526(6) . ?
C13 C15 1.530(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 1.517(6) . ?
C16 C17 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 1.338(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.515(6) . ?
C22 C23 1.516(7) . ?
C22 C24 1.521(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 1.520(6) . ?
C25 C26 1.530(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 1.390(6) . ?
C28 C33 1.414(6) . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.512(8) . ?
C35 C38 1.529(7) . ?
C35 C36 1.532(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 C41 1.521(7) . ?
C40 C43 1.524(7) . ?
C40 C42 1.530(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 1.515(7) . ?
C45 C47 1.521(7) . ?
C45 C46 1.524(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 1.805(9) . ?
Mo1 N11 2.014(4) . ?
Mo1 N12 2.018(4) . ?
Mo1 N13 2.023(4) . ?
Mo1 P1 2.213(7) . ?
Mo1 N10 2.272(4) . ?
P1 N14 1.48(3) . ?
N14D P1D 1.633(9) . ?
Si1 N11 1.736(4) . ?
Si1 C55 1.856(5) . ?
Si1 C57 1.865(6) . ?
Si1 C56 1.896(6) . ?
Si2 N12 1.738(4) . ?
Si2 C59 1.843(5) . ?
Si2 C58 1.871(5) . ?
Si2 C60 1.879(5) . ?
Si3 N13 1.732(4) . ?
Si3 C61 1.859(5) . ?
Si3 C63 1.869(5) . ?
Si3 C62 1.887(5) . ?
N10 C52 1.461(6) . ?
N10 C54 1.465(6) . ?
N10 C50 1.482(6) . ?
N11 C49 1.467(6) . ?
N12 C51 1.465(6) . ?
N13 C53 1.460(6) . ?
C49 C50 1.529(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.521(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.530(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 1.526(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.455(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.471(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.531(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 1.501(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.519(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 1.390(8) . ?
O6D C10D 1.420(9) . ?
C7D C8D 1.498(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.505(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.500(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.352(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.338(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.350(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.347(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.357(9) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.326(9) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.356(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.379(9) . ?
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 N1 54.9(5) . . . . ?
C11 N3 B1 N1 -124.4(4) . . . . ?
C10 N3 B1 N5 -54.2(5) . . . . ?
C11 N3 B1 N5 126.6(4) . . . . ?
C10 N3 B1 C28 -178.7(4) . . . . ?
C11 N3 B1 C28 2.0(6) . . . . ?
C1 N1 B1 N3 -52.2(5) . . . . ?
C2 N1 B1 N3 131.2(4) . . . . ?
C1 N1 B1 N5 58.5(5) . . . . ?
C2 N1 B1 N5 -118.1(4) . . . . ?
C1 N1 B1 C28 -172.8(4) . . . . ?
C2 N1 B1 C28 10.6(6) . . . . ?
C19 N5 B1 N3 52.7(5) . . . . ?
C20 N5 B1 N3 -131.7(4) . . . . ?
C19 N5 B1 N1 -58.0(4) . . . . ?
C20 N5 B1 N1 117.6(4) . . . . ?
C19 N5 B1 C28 172.3(4) . . . . ?
C20 N5 B1 C28 -12.0(6) . . . . ?
C2 N1 C1 N2 -3.1(4) . . . . ?
B1 N1 C1 N2 179.7(3) . . . . ?
C2 N1 C1 Fe1 174.9(3) . . . . ?
B1 N1 C1 Fe1 -2.4(5) . . . . ?
C3 N2 C1 N1 2.2(4) . . . . ?
C7 N2 C1 N1 177.8(4) . . . . ?
C3 N2 C1 Fe1 -175.3(3) . . . . ?
C7 N2 C1 Fe1 0.2(6) . . . . ?
C1 N1 C2 C3 2.9(5) . . . . ?
B1 N1 C2 C3 179.8(4) . . . . ?
N1 C2 C3 N2 -1.4(5) . . . . ?
N1 C2 C3 C4 174.3(4) . . . . ?
C1 N2 C3 C2 -0.5(5) . . . . ?
C7 N2 C3 C2 -176.0(4) . . . . ?
C1 N2 C3 C4 -176.3(4) . . . . ?
C7 N2 C3 C4 8.2(7) . . . . ?
C2 C3 C4 C6 52.5(6) . . . . ?
N2 C3 C4 C6 -132.6(5) . . . . ?
C2 C3 C4 C5 -69.6(6) . . . . ?
N2 C3 C4 C5 105.3(5) . . . . ?
C1 N2 C7 C8 119.1(4) . . . . ?
C3 N2 C7 C8 -66.0(5) . . . . ?
C1 N2 C7 C9 -112.6(4) . . . . ?
C3 N2 C7 C9 62.3(5) . . . . ?
C11 N3 C10 N4 -0.5(4) . . . . ?
B1 N3 C10 N4 -179.9(3) . . . . ?
C11 N3 C10 Fe1 179.0(3) . . . . ?
B1 N3 C10 Fe1 -0.3(5) . . . . ?
C12 N4 C10 N3 0.7(4) . . . . ?
C16 N4 C10 N3 178.1(3) . . . . ?
C12 N4 C10 Fe1 -178.7(3) . . . . ?
C16 N4 C10 Fe1 -1.3(6) . . . . ?
C10 N3 C11 C12 0.1(5) . . . . ?
B1 N3 C11 C12 179.4(4) . . . . ?
N3 C11 C12 N4 0.4(5) . . . . ?
N3 C11 C12 C13 178.5(4) . . . . ?
C10 N4 C12 C11 -0.7(5) . . . . ?
C16 N4 C12 C11 -178.1(4) . . . . ?
C10 N4 C12 C13 -178.8(4) . . . . ?
C16 N4 C12 C13 3.8(6) . . . . ?
C11 C12 C13 C14 51.8(6) . . . . ?
N4 C12 C13 C14 -130.6(4) . . . . ?
C11 C12 C13 C15 -72.1(6) . . . . ?
N4 C12 C13 C15 105.6(5) . . . . ?
C10 N4 C16 C18 -111.7(4) . . . . ?
C12 N4 C16 C18 65.3(5) . . . . ?
C10 N4 C16 C17 119.6(4) . . . . ?
C12 N4 C16 C17 -63.4(5) . . . . ?
C20 N5 C19 N6 2.0(4) . . . . ?
B1 N5 C19 N6 178.5(3) . . . . ?
C20 N5 C19 Fe1 -175.2(3) . . . . ?
B1 N5 C19 Fe1 1.3(5) . . . . ?
C21 N6 C19 N5 -2.1(4) . . . . ?
C25 N6 C19 N5 -178.9(4) . . . . ?
C21 N6 C19 Fe1 174.6(3) . . . . ?
C25 N6 C19 Fe1 -2.3(6) . . . . ?
C19 N5 C20 C21 -1.3(5) . . . . ?
B1 N5 C20 C21 -177.2(4) . . . . ?
N5 C20 C21 N6 -0.1(5) . . . . ?
N5 C20 C21 C22 -176.7(4) . . . . ?
C19 N6 C21 C20 1.4(5) . . . . ?
C25 N6 C21 C20 178.2(4) . . . . ?
C19 N6 C21 C22 177.9(4) . . . . ?
C25 N6 C21 C22 -5.2(7) . . . . ?
C20 C21 C22 C23 62.3(7) . . . . ?
N6 C21 C22 C23 -113.6(6) . . . . ?
C20 C21 C22 C24 -62.1(7) . . . . ?
N6 C21 C22 C24 122.0(5) . . . . ?
C19 N6 C25 C27 -117.4(4) . . . . ?
C21 N6 C25 C27 66.2(5) . . . . ?
C19 N6 C25 C26 114.4(4) . . . . ?
C21 N6 C25 C26 -62.0(5) . . . . ?
N3 B1 C28 C29 -86.7(5) . . . . ?
N1 B1 C28 C29 32.5(6) . . . . ?
N5 B1 C28 C29 155.0(4) . . . . ?
N3 B1 C28 C33 81.1(5) . . . . ?
N1 B1 C28 C33 -159.7(4) . . . . ?
N5 B1 C28 C33 -37.2(6) . . . . ?
C33 C28 C29 C30 3.2(7) . . . . ?
B1 C28 C29 C30 171.8(5) . . . . ?
C28 C29 C30 C31 -2.0(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 1.4(7) . . . . ?
C29 C28 C33 C32 -2.9(7) . . . . ?
B1 C28 C33 C32 -171.7(4) . . . . ?
C55 Si1 N11 C49 -132.0(4) . . . . ?
C57 Si1 N11 C49 104.7(4) . . . . ?
C56 Si1 N11 C49 -15.2(5) . . . . ?
C55 Si1 N11 Mo1 53.6(3) . . . . ?
C57 Si1 N11 Mo1 -69.7(3) . . . . ?
C56 Si1 N11 Mo1 170.3(3) . . . . ?
C59 Si2 N12 C51 -131.0(3) . . . . ?
C58 Si2 N12 C51 104.3(4) . . . . ?
C60 Si2 N12 C51 -13.9(4) . . . . ?
C59 Si2 N12 Mo1 55.6(3) . . . . ?
C58 Si2 N12 Mo1 -69.2(3) . . . . ?
C60 Si2 N12 Mo1 172.7(3) . . . . ?
C61 Si3 N13 C53 -124.9(4) . . . . ?
C63 Si3 N13 C53 110.6(4) . . . . ?
C62 Si3 N13 C53 -7.4(4) . . . . ?
C61 Si3 N13 Mo1 63.3(3) . . . . ?
C63 Si3 N13 Mo1 -61.2(3) . . . . ?
C62 Si3 N13 Mo1 -179.2(3) . . . . ?
Si1 N11 C49 C50 148.8(3) . . . . ?
Mo1 N11 C49 C50 -36.2(5) . . . . ?
C52 N10 C50 C49 -153.9(4) . . . . ?
C54 N10 C50 C49 79.8(5) . . . . ?
Mo1 N10 C50 C49 -37.0(4) . . . . ?
N11 C49 C50 N10 48.4(5) . . . . ?
Si2 N12 C51 C52 152.4(3) . . . . ?
Mo1 N12 C51 C52 -33.6(5) . . . . ?
C54 N10 C52 C51 -154.4(4) . . . . ?
C50 N10 C52 C51 79.8(5) . . . . ?
Mo1 N10 C52 C51 -37.4(4) . . . . ?
N12 C51 C52 N10 47.3(5) . . . . ?
Si3 N13 C53 C54 155.2(3) . . . . ?
Mo1 N13 C53 C54 -32.4(5) . . . . ?
C52 N10 C54 C53 79.0(5) . . . . ?
C50 N10 C54 C53 -155.2(4) . . . . ?
Mo1 N10 C54 C53 -38.1(4) . . . . ?
N13 C53 C54 N10 47.0(5) . . . . ?
C1S C2S C3S C4S 154(2) . . . . ?
C2S C3S C4S C5S -158(3) . . . . ?
C6S C7S C8S C9S 175.8(17) . . . . ?
C7S C8S C9S C10S -174(2) . . . . ?
C10D O6D C7D C8D -14(2) . . . . ?
O6D C7D C8D C9D 6(3) . . . . ?
C7D C8D C9D C10D 4(3) . . . . ?
C7D O6D C10D C9D 17(2) . . . . ?
C8D C9D C10D O6D -14(3) . . . . ?
C11S C12S C13S C14S 169(2) . . . . ?
C12S C13S C14S C15S 87(2) . . . . ?
C11D C12D C13D C14D 173.0(17) . . . . ?
C12D C13D C14D C15D -168.5(16) . . . . ?
