#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518003.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_4518003
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            'C74.99 H143.98 B Fe Mo N14 O0.51 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                90.5250(10)
_cell_angle_beta                 102.1050(10)
_cell_angle_gamma                114.5690(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5853(6)
_cell_length_b                   15.7180(7)
_cell_length_c                   20.1871(9)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.47
_cell_volume                     4371.6(3)
_computing_cell_refinement       'SAINT V8.38A (BrukerNano, 2017)'
_computing_data_collection       'BIS v6.2.9 (BrukerNano, 2018)'
_computing_data_reduction        'SAINT V8.38A (BrukerNano, 2017)'
_computing_publication_material  'APEX3 v2018.1-0 (BrukerNano, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            140945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.038
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.161
_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         1.736
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20070
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12861
_reflns_number_total             20070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           63_4
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518003
_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 0.43730(4) 0.22278(4) 0.33457(3) 0.01225(14) Uani 1 1 d . . . . .
N1 N 0.3474(2) 0.0948(2) 0.43193(17) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.3927(2) 0.0173(2) 0.36856(17) 0.0151(6) Uani 1 1 d . . . . .
N3 N 0.4353(2) 0.2639(2) 0.47490(17) 0.0136(6) Uani 1 1 d . . . . .
N4 N 0.5733(2) 0.3667(2) 0.46076(17) 0.0130(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2019(2) 0.39470(17) 0.0139(6) Uani 1 1 d . . . . .
N6 N 0.2385(2) 0.2349(2) 0.29118(17) 0.0153(6) Uani 1 1 d . . . . .
N7 N 0.6270(3) 0.2185(2) 0.32604(19) 0.0204(7) Uani 1 1 d . . . . .
N8 N 0.3651(3) 0.1239(2) 0.19108(18) 0.0200(7) Uani 1 1 d . . . . .
N9 N 0.5042(3) 0.4023(2) 0.26643(19) 0.0207(7) Uani 1 1 d . . . . .
B1 B 0.3337(3) 0.1806(3) 0.4586(2) 0.0157(8) Uani 1 1 d . . . . .
C1 C 0.3925(3) 0.1033(3) 0.3802(2) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.3164(3) 0.0042(3) 0.4496(2) 0.0174(8) Uani 1 1 d . . . . .
H2 H 0.280292 -0.019615 0.483090 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3455(3) -0.0451(3) 0.4119(2) 0.0179(8) Uani 1 1 d . . . . .
C4 C 0.3352(3) -0.1448(3) 0.4177(2) 0.0209(9) Uani 1 1 d . . . . .
H4 H 0.354138 -0.164584 0.377919 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4031(4) -0.1496(3) 0.4830(2) 0.0281(10) Uani 1 1 d . . . . .
H5A H 0.468544 -0.099752 0.486745 0.042 Uiso 1 1 calc R U . . .
H5B H 0.405151 -0.211015 0.481375 0.042 Uiso 1 1 calc R U . . .
H5C H 0.379170 -0.140958 0.522508 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2300(4) -0.2123(3) 0.4152(3) 0.0375(13) Uani 1 1 d . . . . .
H6A H 0.187826 -0.208348 0.373099 0.056 Uiso 1 1 calc R U . . .
H6B H 0.210541 -0.195075 0.454557 0.056 Uiso 1 1 calc R U . . .
H6C H 0.224212 -0.276743 0.416511 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4317(3) -0.0075(3) 0.3144(2) 0.0193(8) Uani 1 1 d . . . . .
H7 H 0.459152 0.050452 0.291249 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5158(3) -0.0327(3) 0.3437(3) 0.0280(10) Uani 1 1 d . . . . .
H8A H 0.562720 0.015966 0.380128 0.042 Uiso 1 1 calc R U . . .
H8B H 0.547672 -0.036810 0.307559 0.042 Uiso 1 1 calc R U . . .
H8C H 0.490930 -0.093491 0.362136 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3517(3) -0.0830(3) 0.2598(2) 0.0274(10) Uani 1 1 d . . . . .
H9A H 0.317122 -0.053838 0.228841 0.041 Uiso 1 1 calc R U . . .
H9B H 0.306042 -0.130835 0.281717 0.041 Uiso 1 1 calc R U . . .
H9C H 0.380747 -0.112454 0.234034 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4891(3) 0.2916(3) 0.4282(2) 0.0122(7) Uani 1 1 d . . . . .
C11 C 0.4856(3) 0.3198(3) 0.5367(2) 0.0152(7) Uani 1 1 d . . . . .
H11 H 0.462837 0.313533 0.577304 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5723(3) 0.3846(3) 0.5291(2) 0.0148(7) Uani 1 1 d . . . . .
C13 C 0.6496(3) 0.4619(3) 0.5813(2) 0.0176(8) Uani 1 1 d . . . . .
H13 H 0.709321 0.489927 0.563174 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6741(3) 0.4212(3) 0.6472(2) 0.0254(10) Uani 1 1 d . . . . .
H14A H 0.692962 0.371087 0.637402 0.038 Uiso 1 1 calc R U . . .
H14B H 0.617141 0.395416 0.666816 0.038 Uiso 1 1 calc R U . . .
H14C H 0.727926 0.471029 0.679664 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6189(3) 0.5396(3) 0.5944(2) 0.0264(10) Uani 1 1 d . . . . .
H15A H 0.598308 0.560831 0.550935 0.040 Uiso 1 1 calc R U . . .
H15B H 0.673854 0.592580 0.623607 0.040 Uiso 1 1 calc R U . . .
H15C H 0.564935 0.515400 0.617042 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6554(3) 0.4179(3) 0.4294(2) 0.0164(8) Uani 1 1 d . . . . .
H16 H 0.634335 0.390031 0.380806 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6757(3) 0.5211(3) 0.4279(2) 0.0248(10) Uani 1 1 d . . . . .
H17A H 0.614196 0.526844 0.416765 0.037 Uiso 1 1 calc R U . . .
H17B H 0.712329 0.547501 0.393350 0.037 Uiso 1 1 calc R U . . .
H17C H 0.713771 0.555456 0.472702 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7437(3) 0.4016(3) 0.4614(2) 0.0206(9) Uani 1 1 d . . . . .
H18A H 0.725153 0.333785 0.460678 0.031 Uiso 1 1 calc R U . . .
H18B H 0.769359 0.430955 0.508584 0.031 Uiso 1 1 calc R U . . .
H18C H 0.793560 0.429345 0.435486 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3091(3) 0.2224(3) 0.3381(2) 0.0138(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1989(3) 0.3820(2) 0.0188(8) Uani 1 1 d . . . . .
H20 H 0.142280 0.184540 0.413750 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1574(3) 0.2190(3) 0.3192(2) 0.0191(8) Uani 1 1 d . . . . .
C22 C 0.0656(3) 0.2279(3) 0.2860(2) 0.0265(9) Uani 1 1 d . . . . .
H22 H 0.069194 0.244326 0.238589 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0581(5) 0.3064(5) 0.3246(3) 0.0529(17) Uani 1 1 d . . . . .
H23A H 0.115544 0.365340 0.326039 0.079 Uiso 1 1 calc R U . . .
H23B H 0.054014 0.291318 0.371164 0.079 Uiso 1 1 calc R U . . .
H23C H -0.000255 0.313345 0.301609 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0224(4) 0.1355(4) 0.2817(4) 0.0525(17) Uani 1 1 d . . . . .
H24A H -0.017247 0.086905 0.254106 0.079 Uiso 1 1 calc R U . . .
H24B H -0.081194 0.142775 0.260518 0.079 Uiso 1 1 calc R U . . .
H24C H -0.025642 0.116886 0.327614 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2442(3) 0.2578(3) 0.2217(2) 0.0183(8) Uani 1 1 d . . . . .
H25 H 0.308374 0.262492 0.216580 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1672(3) 0.1780(3) 0.1688(2) 0.0247(9) Uani 1 1 d . . . . .
H26A H 0.175321 0.119988 0.176264 0.037 Uiso 1 1 calc R U . . .
H26B H 0.174449 0.194528 0.122959 0.037 Uiso 1 1 calc R U . . .
H26C H 0.102398 0.168291 0.173222 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2450(3) 0.3535(3) 0.2097(2) 0.0259(10) Uani 1 1 d . . . . .
H27A H 0.298174 0.401771 0.243614 0.039 Uiso 1 1 calc R U . . .
H27B H 0.183093 0.352507 0.213967 0.039 Uiso 1 1 calc R U . . .
H27C H 0.254237 0.367822 0.163906 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2916(3) 0.1698(3) 0.5259(2) 0.0175(8) Uani 1 1 d . . . . .
C29 C 0.3101(3) 0.1173(3) 0.5783(2) 0.0232(9) Uani 1 1 d . . . . .
H29 H 0.342269 0.079509 0.571137 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2845(4) 0.1175(3) 0.6395(2) 0.0289(10) Uani 1 1 d . . . . .
H30 H 0.297889 0.079370 0.672658 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2394(4) 0.1727(3) 0.6529(2) 0.0296(10) Uani 1 1 d . . . . .
H31A H 0.220823 0.172413 0.694859 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2218(3) 0.2287(3) 0.6041(2) 0.0257(9) Uani 1 1 d . . . . .
H32 H 0.191868 0.268024 0.612869 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2476(3) 0.2276(3) 0.5427(2) 0.0204(8) Uani 1 1 d . . . . .
H33A H 0.235424 0.267158 0.510357 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5555(3) 0.2198(3) 0.3319(2) 0.0164(8) Uani 1 1 d . . . . .
C35 C 0.7157(3) 0.2244(3) 0.3077(2) 0.0235(9) Uani 1 1 d . . . . .
C36 C 0.7731(4) 0.1976(4) 0.3677(3) 0.0351(11) Uani 1 1 d . . . . .
H36A H 0.794558 0.244388 0.407132 0.053 Uiso 1 1 calc R U . . .
H36B H 0.829895 0.195391 0.355511 0.053 Uiso 1 1 calc R U . . .
H36C H 0.731936 0.135562 0.379097 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7718(4) 0.3250(3) 0.2921(3) 0.0335(11) Uani 1 1 d . . . . .
H37A H 0.789909 0.368886 0.332741 0.050 Uiso 1 1 calc R U . . .
H37B H 0.730840 0.340304 0.254791 0.050 Uiso 1 1 calc R U . . .
H37C H 0.830514 0.330269 0.278595 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6852(4) 0.1550(4) 0.2446(3) 0.0331(11) Uani 1 1 d . . . . .
H38A H 0.647560 0.172861 0.206726 0.050 Uiso 1 1 calc R U . . .
H38B H 0.645354 0.091498 0.254357 0.050 Uiso 1 1 calc R U . . .
H38C H 0.743139 0.156074 0.232191 0.050 Uiso 1 1 calc R U . . .
C39 C 0.3878(3) 0.1579(3) 0.2462(2) 0.0165(8) Uani 1 1 d . . . . .
C40 C 0.3528(3) 0.0908(3) 0.1197(2) 0.0230(9) Uani 1 1 d . . . . .
C41 C 0.2541(4) 0.0069(4) 0.0966(3) 0.0370(12) Uani 1 1 d . . . . .
H41A H 0.250088 -0.042408 0.126815 0.055 Uiso 1 1 calc R U . . .
H41B H 0.245991 -0.017684 0.049820 0.055 Uiso 1 1 calc R U . . .
H41C H 0.202736 0.026842 0.098356 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4355(4) 0.0632(4) 0.1178(3) 0.0303(10) Uani 1 1 d . . . . .
H42A H 0.497829 0.118075 0.134222 0.045 Uiso 1 1 calc R U . . .
H42B H 0.429861 0.040884 0.070948 0.045 Uiso 1 1 calc R U . . .
H42C H 0.431776 0.013015 0.147117 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3615(4) 0.1729(4) 0.0780(2) 0.0305(10) Uani 1 1 d . . . . .
H43A H 0.428728 0.221117 0.089751 0.046 Uiso 1 1 calc R U . . .
H43B H 0.318449 0.199742 0.087909 0.046 Uiso 1 1 calc R U . . .
H43C H 0.343026 0.150585 0.029338 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4766(3) 0.3347(3) 0.2940(2) 0.0161(8) Uani 1 1 d . . . . .
C45 C 0.5412(3) 0.4781(3) 0.2237(2) 0.0225(9) Uani 1 1 d . . . . .
C46 C 0.5291(4) 0.5625(3) 0.2500(3) 0.0349(11) Uani 1 1 d . . . . .
H46A H 0.460398 0.544494 0.248442 0.052 Uiso 1 1 calc R U . . .
H46B H 0.551915 0.613545 0.221383 0.052 Uiso 1 1 calc R U . . .
H46C H 0.567109 0.583929 0.297084 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4824(4) 0.4409(4) 0.1512(3) 0.0341(11) Uani 1 1 d . . . . .
H47A H 0.413715 0.423788 0.149184 0.051 Uiso 1 1 calc R U . . .
H47B H 0.489919 0.385333 0.136602 0.051 Uiso 1 1 calc R U . . .
H47C H 0.505405 0.489697 0.120963 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6465(3) 0.5003(4) 0.2281(3) 0.0327(11) Uani 1 1 d . . . . .
H48A H 0.650764 0.446403 0.206726 0.049 Uiso 1 1 calc R U . . .
H48B H 0.681734 0.513257 0.276001 0.049 Uiso 1 1 calc R U . . .
H48C H 0.675141 0.555628 0.204305 0.049 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25897(3) 0.64731(2) 0.02978(2) 0.01878(11) Uani 1 1 d . . . . .
P1 P 0.32754(14) 0.67621(13) -0.05743(10) 0.0202(5) Uani 0.817(7) 1 d . . P A 1
N14 N 0.3745(14) 0.6970(14) -0.1181(8) 0.0283(14) Uani 0.817(7) 1 d . . P A 1
N14D N 0.308(2) 0.667(2) -0.0434(17) 0.0202(5) Uani 0.183(7) 1 d . . P A 2
P1D P 0.361(2) 0.688(2) -0.1077(12) 0.0283(14) Uani 0.183(7) 1 d . . P A 2
Si1 Si 0.22031(10) 0.43640(9) -0.03810(7) 0.0266(3) Uani 1 1 d . . . . .
Si2 Si 0.49357(9) 0.77926(9) 0.10044(6) 0.0224(3) Uani 1 1 d . . . . .
Si3 Si 0.15708(9) 0.76686(9) -0.06620(7) 0.0239(3) Uani 1 1 d . . . . .
N10 N 0.1877(3) 0.6170(2) 0.11801(18) 0.0201(7) Uani 1 1 d . . . . .
N11 N 0.2011(3) 0.5050(3) 0.0191(2) 0.0252(8) Uani 1 1 d . . . . .
N12 N 0.3763(3) 0.7138(3) 0.10862(19) 0.0231(7) Uani 1 1 d . . . . .
N13 N 0.1681(3) 0.7104(3) 0.00569(19) 0.0251(8) Uani 1 1 d . . . . .
C49 C 0.1336(3) 0.4584(3) 0.0629(2) 0.0236(9) Uani 1 1 d . . . . .
H49A H 0.131711 0.395592 0.070376 0.028 Uiso 1 1 calc R U . . .
H49B H 0.067282 0.449822 0.040126 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1668(4) 0.5183(3) 0.1314(3) 0.0342(11) Uani 1 1 d . . . . .
H50A H 0.115286 0.494431 0.157048 0.041 Uiso 1 1 calc R U . . .
H50B H 0.225815 0.515326 0.158914 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3586(3) 0.6971(3) 0.1767(2) 0.0240(9) Uani 1 1 d . . . . .
H51A H 0.405891 0.751530 0.209790 0.029 Uiso 1 1 calc R U . . .
H51B H 0.367650 0.640615 0.190746 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2565(4) 0.6828(4) 0.1771(3) 0.0325(10) Uani 1 1 d . . . . .
H52A H 0.239979 0.657299 0.219674 0.039 Uiso 1 1 calc R U . . .
H52B H 0.252245 0.743878 0.175193 0.039 Uiso 1 1 calc R U . . .
C53 C 0.1166(3) 0.7152(3) 0.0578(2) 0.0260(9) Uani 1 1 d . . . . .
H53A H 0.053865 0.715833 0.035643 0.031 Uiso 1 1 calc R U . . .
H53B H 0.155796 0.774116 0.088795 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0984(4) 0.6301(4) 0.0989(3) 0.0339(10) Uani 1 1 d . . . . .
H54A H 0.078213 0.640736 0.140382 0.041 Uiso 1 1 calc R U . . .
H54B H 0.045774 0.572873 0.071141 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3504(4) 0.4702(4) -0.0327(3) 0.0356(11) Uani 1 1 d . . . . .
H55A H 0.377497 0.528507 -0.053839 0.053 Uiso 1 1 calc R U . . .
H55B H 0.357674 0.419981 -0.056643 0.053 Uiso 1 1 calc R U . . .
H55C H 0.385064 0.480140 0.015233 0.053 Uiso 1 1 calc R U . . .
C56 C 0.1707(5) 0.3103(4) -0.0186(3) 0.0475(15) Uani 1 1 d . . . . .
H56A H 0.203456 0.306608 0.027609 0.071 Uiso 1 1 calc R U . . .
H56B H 0.181867 0.272006 -0.051421 0.071 Uiso 1 1 calc R U . . .
H56C H 0.100823 0.286671 -0.021841 0.071 Uiso 1 1 calc R U . . .
C57 C 0.1596(4) 0.4372(4) -0.1279(3) 0.0402(12) Uani 1 1 d . . . . .
H57A H 0.193680 0.498659 -0.143336 0.060 Uiso 1 1 calc R U . . .
H57B H 0.092053 0.425571 -0.130457 0.060 Uiso 1 1 calc R U . . .
H57C H 0.161083 0.387921 -0.157030 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5485(4) 0.7060(3) 0.0693(3) 0.0313(11) Uani 1 1 d . . . . .
H58A H 0.515218 0.680276 0.021834 0.047 Uiso 1 1 calc R U . . .
H58B H 0.541578 0.654174 0.097540 0.047 Uiso 1 1 calc R U . . .
H58C H 0.617483 0.744952 0.072184 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5044(4) 0.8766(3) 0.0475(3) 0.0286(10) Uani 1 1 d . . . . .
H59A H 0.481487 0.851840 -0.000737 0.043 Uiso 1 1 calc R U . . .
H59B H 0.572468 0.922654 0.056491 0.043 Uiso 1 1 calc R U . . .
H59C H 0.464977 0.907179 0.058742 0.043 Uiso 1 1 calc R U . . .
C60 C 0.5748(4) 0.8389(4) 0.1860(3) 0.0374(12) Uani 1 1 d . . . . .
H60A H 0.553282 0.883132 0.203452 0.056 Uiso 1 1 calc R U . . .
H60B H 0.641737 0.873107 0.181374 0.056 Uiso 1 1 calc R U . . .
H60C H 0.571879 0.791506 0.217750 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1092(4) 0.6839(4) -0.1459(2) 0.0334(11) Uani 1 1 d . . . . .
H61A H 0.158281 0.662911 -0.152310 0.050 Uiso 1 1 calc R U . . .
H61B H 0.093963 0.715915 -0.184975 0.050 Uiso 1 1 calc R U . . .
H61C H 0.050253 0.629247 -0.142223 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0653(4) 0.8160(4) -0.0663(3) 0.0360(12) Uani 1 1 d . . . . .
H62A H 0.002707 0.764809 -0.064868 0.054 Uiso 1 1 calc R U . . .
H62B H 0.057978 0.846706 -0.107786 0.054 Uiso 1 1 calc R U . . .
H62C H 0.087659 0.862119 -0.026266 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2719(3) 0.8705(3) -0.0721(3) 0.0289(10) Uani 1 1 d . . . . .
H63A H 0.320196 0.848432 -0.078439 0.043 Uiso 1 1 calc R U . . .
H63B H 0.297161 0.913478 -0.030081 0.043 Uiso 1 1 calc R U . . .
H63C H 0.258008 0.903505 -0.110968 0.043 Uiso 1 1 calc R U . . .
C1S C 0.042(3) -0.1383(18) 0.4740(13) 0.186(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.042057 -0.198752 0.485373 0.279 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.007887 -0.148429 0.432194 0.279 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.105748 -0.096149 0.466867 0.279 Uiso 0.5 1 calc R U P B -1
C2S C 0.0202(14) -0.0938(11) 0.5326(9) 0.103(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.043455 -0.137711 0.540110 0.123 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.070032 -0.085498 0.574738 0.123 Uiso 0.5 1 calc R U P B -1
C3S C 0.0185(13) -0.0045(12) 0.5210(9) 0.091(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.003113 -0.006019 0.471076 0.110 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.086780 0.043127 0.534139 0.110 Uiso 0.5 1 calc R U P B -1
C4S C -0.0369(15) 0.0328(13) 0.5514(9) 0.103(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.002918 0.068799 0.596006 0.123 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.095325 -0.019999 0.559566 0.123 Uiso 0.5 1 calc R U P B -1
C5S C -0.068(2) 0.097(2) 0.5054(15) 0.186(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.105263 0.121044 0.527272 0.279 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.010339 0.149914 0.497891 0.279 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.108502 0.061189 0.461481 0.279 Uiso 0.5 1 calc R U P B -1
C6S C 0.0601(13) 0.8508(16) 0.2392(11) 0.126(4) Uani 0.494(5) 1 d D U P C 1
H6S1 H 0.071523 0.825576 0.282746 0.189 Uiso 0.494(5) 1 calc R U P C 1
H6S2 H 0.052922 0.806289 0.201867 0.189 Uiso 0.494(5) 1 calc R U P C 1
H6S3 H 0.115212 0.911088 0.239045 0.189 Uiso 0.494(5) 1 calc R U P C 1
C7S C -0.0319(12) 0.8654(15) 0.2299(8) 0.119(3) Uani 0.494(5) 1 d D U P C 1
H7S1 H -0.087242 0.804613 0.230982 0.143 Uiso 0.494(5) 1 calc R U P C 1
H7S2 H -0.024915 0.909473 0.268182 0.143 Uiso 0.494(5) 1 calc R U P C 1
C8S C -0.0531(10) 0.9043(13) 0.1634(9) 0.111(3) Uani 0.494(5) 1 d D U P C 1
H8S1 H -0.043862 0.869584 0.126397 0.133 Uiso 0.494(5) 1 calc R U P C 1
H8S2 H -0.006833 0.971326 0.166774 0.133 Uiso 0.494(5) 1 calc R U P C 1
C9S C -0.1563(10) 0.8959(14) 0.1462(9) 0.122(5) Uani 0.494(5) 1 d D U P C 1
H9S1 H -0.202300 0.828458 0.139458 0.147 Uiso 0.494(5) 1 calc R U P C 1
H9S2 H -0.166861 0.925992 0.185061 0.147 Uiso 0.494(5) 1 calc R U P C 1
C10S C -0.1775(15) 0.9403(16) 0.0838(12) 0.182(9) Uani 0.494(5) 1 d D U P C 1
H10A H -0.244604 0.932870 0.075004 0.274 Uiso 0.494(5) 1 calc R U P C 1
H10B H -0.133137 1.007384 0.090459 0.274 Uiso 0.494(5) 1 calc R U P C 1
H10C H -0.168586 0.909821 0.044842 0.274 Uiso 0.494(5) 1 calc R U P C 1
O6D O 0.1249(6) 0.9577(6) 0.2860(4) 0.057(2) Uani 0.506(5) 1 d D U P C 2
C7D C 0.1228(9) 0.9316(9) 0.2197(6) 0.074(3) Uani 0.506(5) 1 d D U P C 2
H7D1 H 0.177830 0.914782 0.221497 0.088 Uiso 0.506(5) 1 calc R U P C 2
H7D2 H 0.135647 0.987826 0.194697 0.088 Uiso 0.506(5) 1 calc R U P C 2
C8D C 0.0337(11) 0.8527(13) 0.1779(8) 0.112(4) Uani 0.506(5) 1 d D U P C 2
H8D1 H 0.048104 0.801410 0.162012 0.135 Uiso 0.506(5) 1 calc R U P C 2
H8D2 H 0.002611 0.874777 0.138207 0.135 Uiso 0.506(5) 1 calc R U P C 2
C9D C -0.0284(12) 0.8221(14) 0.2293(9) 0.119(3) Uani 0.506(5) 1 d D U P C 2
H9D1 H -0.090284 0.827491 0.212996 0.143 Uiso 0.506(5) 1 calc R U P C 2
H9D2 H -0.042876 0.756283 0.238091 0.143 Uiso 0.506(5) 1 calc R U P C 2
C10D C 0.0325(10) 0.8890(11) 0.2925(8) 0.093(3) Uani 0.506(5) 1 d D U P C 2
H10D H -0.004361 0.922176 0.305446 0.112 Uiso 0.506(5) 1 calc R U P C 2
H10E H 0.043098 0.851885 0.330100 0.112 Uiso 0.506(5) 1 calc R U P C 2
C11S C 0.9323(15) 0.6536(18) 0.4745(10) 0.092(2) Uani 0.378(6) 1 d D U P D 1
H11B H 0.973980 0.713814 0.502389 0.138 Uiso 0.378(6) 1 calc R U P D 1
H11C H 0.864352 0.643383 0.466629 0.138 Uiso 0.378(6) 1 calc R U P D 1
H11D H 0.940742 0.602517 0.498179 0.138 Uiso 0.378(6) 1 calc R U P D 1
C12S C 0.9567(13) 0.6552(14) 0.4146(9) 0.092(2) Uani 0.378(6) 1 d D U P D 1
H12A H 0.949513 0.707937 0.391424 0.110 Uiso 0.378(6) 1 calc R U P D 1
H12B H 1.025866 0.667091 0.422958 0.110 Uiso 0.378(6) 1 calc R U P D 1
C13S C 0.9037(11) 0.5765(13) 0.3741(9) 0.092(2) Uani 0.378(6) 1 d D U P D 1
H13B H 0.834493 0.556381 0.374015 0.110 Uiso 0.378(6) 1 calc R U P D 1
H13C H 0.922633 0.526551 0.391504 0.110 Uiso 0.378(6) 1 calc R U P D 1
C14S C 0.9153(11) 0.5875(12) 0.3107(8) 0.068(2) Uani 0.378(6) 1 d D U P D 1
H14D H 0.855356 0.543964 0.277936 0.081 Uiso 0.378(6) 1 calc R U P D 1
H14E H 0.927907 0.652701 0.300977 0.081 Uiso 0.378(6) 1 calc R U P D 1
C15S C 0.9893(14) 0.5699(15) 0.3038(11) 0.070(3) Uani 0.378(6) 1 d D U P D 1
H15D H 0.997851 0.577942 0.257208 0.105 Uiso 0.378(6) 1 calc R U P D 1
H15E H 1.048558 0.613531 0.336083 0.105 Uiso 0.378(6) 1 calc R U P D 1
H15F H 0.976187 0.505063 0.313099 0.105 Uiso 0.378(6) 1 calc R U P D 1
C11D C 0.9803(10) 0.6645(11) 0.4921(7) 0.092(2) Uani 0.622(6) 1 d D U P D 2
H11E H 1.002992 0.665627 0.541348 0.138 Uiso 0.622(6) 1 calc R U P D 2
H11F H 1.009280 0.728330 0.478965 0.138 Uiso 0.622(6) 1 calc R U P D 2
H11G H 0.909421 0.640438 0.480255 0.138 Uiso 0.622(6) 1 calc R U P D 2
C12D C 1.0067(9) 0.6080(8) 0.4587(5) 0.092(2) Uani 0.622(6) 1 d D U P D 2
H12C H 1.078013 0.633113 0.475303 0.110 Uiso 0.622(6) 1 calc R U P D 2
H12D H 0.979307 0.546236 0.476579 0.110 Uiso 0.622(6) 1 calc R U P D 2
C13D C 0.9894(9) 0.5889(11) 0.3927(6) 0.092(2) Uani 0.622(6) 1 d D U P D 2
H13D H 1.014288 0.649937 0.373678 0.110 Uiso 0.622(6) 1 calc R U P D 2
H13E H 0.918026 0.559621 0.375525 0.110 Uiso 0.622(6) 1 calc R U P D 2
C14D C 1.0227(7) 0.5343(7) 0.3647(5) 0.068(2) Uani 0.622(6) 1 d D U P D 2
H14F H 0.985238 0.468460 0.372834 0.081 Uiso 0.622(6) 1 calc R U P D 2
H14G H 1.091135 0.553272 0.388918 0.081 Uiso 0.622(6) 1 calc R U P D 2
C15D C 1.0185(9) 0.5364(9) 0.2962(6) 0.070(3) Uani 0.622(6) 1 d D U P D 2
H15G H 1.044440 0.494285 0.281320 0.105 Uiso 0.622(6) 1 calc R U P D 2
H15H H 0.950895 0.515587 0.271061 0.105 Uiso 0.622(6) 1 calc R U P D 2
H15I H 1.057144 0.600680 0.287198 0.105 Uiso 0.622(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 88.71(17) . . ?
C44 Fe1 C39 87.81(17) . . ?
C34 Fe1 C39 87.28(17) . . ?
C44 Fe1 C10 92.20(16) . . ?
C34 Fe1 C10 93.03(16) . . ?
C39 Fe1 C10 179.69(16) . . ?
C44 Fe1 C19 92.79(16) . . ?
C34 Fe1 C19 178.46(16) . . ?
C39 Fe1 C19 92.48(16) . . ?
C10 Fe1 C19 87.21(16) . . ?
C44 Fe1 C1 178.10(17) . . ?
C34 Fe1 C1 92.82(16) . . ?
C39 Fe1 C1 93.37(16) . . ?
C10 Fe1 C1 86.62(15) . . ?
C19 Fe1 C1 85.67(16) . . ?
C1 N1 C2 109.8(3) . . ?
C1 N1 B1 119.2(3) . . ?
C2 N1 B1 131.0(3) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C7 124.4(3) . . ?
C3 N2 C7 124.7(3) . . ?
C10 N3 C11 110.2(3) . . ?
C10 N3 B1 122.2(3) . . ?
C11 N3 B1 127.6(3) . . ?
C10 N4 C12 110.5(3) . . ?
C10 N4 C16 124.5(3) . . ?
C12 N4 C16 125.0(3) . . ?
C19 N5 C20 109.4(3) . . ?
C19 N5 B1 119.6(3) . . ?
C20 N5 B1 130.8(3) . . ?
C19 N6 C21 110.0(3) . . ?
C19 N6 C25 125.1(3) . . ?
C21 N6 C25 124.8(3) . . ?
C34 N7 C35 170.1(4) . . ?
C39 N8 C40 170.4(4) . . ?
C44 N9 C45 170.8(4) . . ?
N3 B1 N5 106.3(3) . . ?
N3 B1 N1 105.9(3) . . ?
N5 B1 N1 103.7(3) . . ?
N3 B1 C28 108.0(3) . . ?
N5 B1 C28 115.7(3) . . ?
N1 B1 C28 116.4(3) . . ?
N1 C1 N2 105.2(3) . . ?
N1 C1 Fe1 121.4(3) . . ?
N2 C1 Fe1 133.4(3) . . ?
C3 C2 N1 109.1(4) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.2(3) . . ?
C2 C3 C4 127.7(4) . . ?
N2 C3 C4 127.0(4) . . ?
C3 C4 C6 110.7(4) . . ?
C3 C4 C5 110.8(3) . . ?
C6 C4 C5 110.7(4) . . ?
C3 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
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 111.9(3) . . ?
N2 C7 C9 111.9(4) . . ?
C8 C7 C9 113.0(4) . . ?
N2 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
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 119.6(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.5(4) . . ?
C12 C11 H11 125.8 . . ?
N3 C11 H11 125.8 . . ?
C11 C12 N4 105.3(3) . . ?
C11 C12 C13 127.6(4) . . ?
N4 C12 C13 127.1(4) . . ?
C12 C13 C15 111.5(3) . . ?
C12 C13 C14 110.0(3) . . ?
C15 C13 C14 111.0(4) . . ?
C12 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
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 111.6(3) . . ?
N4 C16 C17 111.5(3) . . ?
C18 C16 C17 114.0(3) . . ?
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 105.2(3) . . ?
N5 C19 Fe1 121.1(3) . . ?
N6 C19 Fe1 133.7(3) . . ?
C21 C20 N5 110.6(4) . . ?
C21 C20 H20 124.7 . . ?
N5 C20 H20 124.7 . . ?
C20 C21 N6 104.7(4) . . ?
C20 C21 C22 127.8(4) . . ?
N6 C21 C22 127.5(4) . . ?
C21 C22 C23 110.0(4) . . ?
C21 C22 C24 110.6(4) . . ?
C23 C22 C24 111.3(5) . . ?
C21 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
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 112.5(3) . . ?
N6 C25 C26 111.6(3) . . ?
C27 C25 C26 113.6(4) . . ?
N6 C25 H25 106.2 . . ?
C27 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
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 113.8(4) . . ?
C29 C28 B1 123.9(4) . . ?
C33 C28 B1 121.3(4) . . ?
C30 C29 C28 123.9(4) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 118.8(4) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 122.8(4) . . ?
C32 C33 H33A 118.6 . . ?
C28 C33 H33A 118.6 . . ?
N7 C34 Fe1 175.8(4) . . ?
N7 C35 C36 107.5(4) . . ?
N7 C35 C38 107.8(4) . . ?
C36 C35 C38 110.6(4) . . ?
N7 C35 C37 108.0(4) . . ?
C36 C35 C37 112.4(4) . . ?
C38 C35 C37 110.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 173.9(4) . . ?
N8 C40 C43 107.4(4) . . ?
N8 C40 C41 108.5(4) . . ?
C43 C40 C41 112.3(4) . . ?
N8 C40 C42 107.0(4) . . ?
C43 C40 C42 109.9(4) . . ?
C41 C40 C42 111.5(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 175.6(4) . . ?
N9 C45 C48 107.8(4) . . ?
N9 C45 C47 107.1(4) . . ?
C48 C45 C47 109.9(4) . . ?
N9 C45 C46 108.2(4) . . ?
C48 C45 C46 111.9(4) . . ?
C47 C45 C46 111.7(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N14D Mo1 N11 98.1(10) . . ?
N14D Mo1 N13 98.6(11) . . ?
N11 Mo1 N13 118.26(16) . . ?
N14D Mo1 N12 104.1(11) . . ?
N11 Mo1 N12 116.27(16) . . ?
N13 Mo1 N12 116.14(15) . . ?
N11 Mo1 P1 99.80(12) . . ?
N13 Mo1 P1 100.01(12) . . ?
N12 Mo1 P1 101.01(12) . . ?
N14D Mo1 N10 176.3(11) . . ?
N11 Mo1 N10 79.92(14) . . ?
N13 Mo1 N10 79.73(14) . . ?
N12 Mo1 N10 79.54(14) . . ?
P1 Mo1 N10 179.45(11) . . ?
N14 P1 Mo1 179.3(7) . . ?
P1D N14D Mo1 176(2) . . ?
N11 Si1 C55 112.9(2) . . ?
N11 Si1 C57 112.6(2) . . ?
C55 Si1 C57 108.8(3) . . ?
N11 Si1 C56 110.2(2) . . ?
C55 Si1 C56 104.8(3) . . ?
C57 Si1 C56 107.1(3) . . ?
N12 Si2 C59 113.1(2) . . ?
N12 Si2 C58 113.1(2) . . ?
C59 Si2 C58 110.4(2) . . ?
N12 Si2 C60 109.9(2) . . ?
C59 Si2 C60 104.4(2) . . ?
C58 Si2 C60 105.3(3) . . ?
N13 Si3 C61 111.8(2) . . ?
N13 Si3 C63 114.3(2) . . ?
C61 Si3 C63 109.7(2) . . ?
N13 Si3 C62 109.6(2) . . ?
C61 Si3 C62 105.5(2) . . ?
C63 Si3 C62 105.4(2) . . ?
C54 N10 C52 111.8(4) . . ?
C54 N10 C50 111.4(4) . . ?
C52 N10 C50 110.5(4) . . ?
C54 N10 Mo1 107.8(3) . . ?
C52 N10 Mo1 107.5(3) . . ?
C50 N10 Mo1 107.6(3) . . ?
C49 N11 Si1 119.0(3) . . ?
C49 N11 Mo1 115.4(3) . . ?
Si1 N11 Mo1 125.6(2) . . ?
C51 N12 Si2 119.2(3) . . ?
C51 N12 Mo1 115.6(3) . . ?
Si2 N12 Mo1 125.0(2) . . ?
C53 N13 Si3 119.2(3) . . ?
C53 N13 Mo1 115.8(3) . . ?
Si3 N13 Mo1 124.7(2) . . ?
N11 C49 C50 109.9(4) . . ?
N11 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N11 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N10 C50 C49 108.3(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 110.3(4) . . ?
N12 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N12 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 109.7(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 110.1(4) . . ?
N13 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N13 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
N10 C54 C53 109.1(4) . . ?
N10 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
N10 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
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 114.0(9) . . ?
C3S C2S H2S1 108.7 . . ?
C1S C2S H2S1 108.7 . . ?
C3S C2S H2S2 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C4S 124.1(11) . . ?
C2S C3S H3S1 106.3 . . ?
C4S C3S H3S1 106.3 . . ?
C2S C3S H3S2 106.3 . . ?
C4S C3S H3S2 106.3 . . ?
H3S1 C3S H3S2 106.4 . . ?
C3S C4S C5S 111.4(9) . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S C6S 111.7(9) . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 111.2(9) . . ?
C7S C8S H8S1 109.4 . . ?
C9S C8S H8S1 109.4 . . ?
C7S C8S H8S2 109.4 . . ?
C9S C8S H8S2 109.4 . . ?
H8S1 C8S H8S2 108.0 . . ?
C10S C9S C8S 112.8(9) . . ?
C10S C9S H9S1 109.0 . . ?
C8S C9S H9S1 109.0 . . ?
C10S C9S H9S2 109.0 . . ?
C8S C9S H9S2 109.0 . . ?
H9S1 C9S H9S2 107.8 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C7D O6D C10D 100.6(10) . . ?
O6D C7D C8D 119.3(10) . . ?
O6D C7D H7D1 107.5 . . ?
C8D C7D H7D1 107.5 . . ?
O6D C7D H7D2 107.5 . . ?
C8D C7D H7D2 107.5 . . ?
H7D1 C7D H7D2 107.0 . . ?
C7D C8D C9D 101.0(9) . . ?
C7D C8D H8D1 111.6 . . ?
C9D C8D H8D1 111.6 . . ?
C7D C8D H8D2 111.6 . . ?
C9D C8D H8D2 111.6 . . ?
H8D1 C8D H8D2 109.4 . . ?
C10D C9D C8D 104.2(9) . . ?
C10D C9D H9D1 110.9 . . ?
C8D C9D H9D1 110.9 . . ?
C10D C9D H9D2 110.9 . . ?
C8D C9D H9D2 110.9 . . ?
H9D1 C9D H9D2 108.9 . . ?
O6D C10D C9D 114.9(11) . . ?
O6D C10D H10D 108.5 . . ?
C9D C10D H10D 108.5 . . ?
O6D C10D H10E 108.5 . . ?
C9D C10D H10E 108.5 . . ?
H10D C10D H10E 107.5 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 113.0(15) . . ?
C13S C12S H12A 109.0 . . ?
C11S C12S H12A 109.0 . . ?
C13S C12S H12B 109.0 . . ?
C11S C12S H12B 109.0 . . ?
H12A C12S H12B 107.8 . . ?
C12S C13S C14S 111.1(15) . . ?
C12S C13S H13B 109.4 . . ?
C14S C13S H13B 109.4 . . ?
C12S C13S H13C 109.4 . . ?
C14S C13S H13C 109.4 . . ?
H13B C13S H13C 108.0 . . ?
C15S C14S C13S 109.4(13) . . ?
C15S C14S H14D 109.8 . . ?
C13S C14S H14D 109.8 . . ?
C15S C14S H14E 109.8 . . ?
C13S C14S H14E 109.8 . . ?
H14D C14S H14E 108.2 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 127.3(11) . . ?
C13D C12D H12C 105.5 . . ?
C11D C12D H12C 105.5 . . ?
C13D C12D H12D 105.5 . . ?
C11D C12D H12D 105.5 . . ?
H12C C12D H12D 106.1 . . ?
C12D C13D C14D 122.4(13) . . ?
C12D C13D H13D 106.7 . . ?
C14D C13D H13D 106.7 . . ?
C12D C13D H13E 106.7 . . ?
C14D C13D H13E 106.7 . . ?
H13D C13D H13E 106.6 . . ?
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 C44 1.866(4) . ?
Fe1 C34 1.874(4) . ?
Fe1 C39 1.884(4) . ?
Fe1 C10 1.998(4) . ?
Fe1 C19 2.011(4) . ?
Fe1 C1 2.019(4) . ?
N1 C1 1.355(5) . ?
N1 C2 1.378(5) . ?
N1 B1 1.557(5) . ?
N2 C1 1.371(5) . ?
N2 C3 1.397(5) . ?
N2 C7 1.478(5) . ?
N3 C10 1.347(5) . ?
N3 C11 1.392(5) . ?
N3 B1 1.543(5) . ?
N4 C10 1.373(5) . ?
N4 C12 1.410(5) . ?
N4 C16 1.475(5) . ?
N5 C19 1.357(5) . ?
N5 C20 1.374(5) . ?
N5 B1 1.554(6) . ?
N6 C19 1.377(5) . ?
N6 C21 1.421(5) . ?
N6 C25 1.462(5) . ?
N7 C34 1.154(5) . ?
N7 C35 1.471(5) . ?
N8 C39 1.148(5) . ?
N8 C40 1.473(5) . ?
N9 C44 1.164(5) . ?
N9 C45 1.467(5) . ?
B1 C28 1.610(6) . ?
C2 C3 1.347(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.515(5) . ?
C4 C6 1.528(6) . ?
C4 C5 1.531(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 1.528(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 1.353(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.505(5) . ?
C13 C15 1.524(6) . ?
C13 C14 1.526(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 1.519(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 1.325(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.511(6) . ?
C22 C23 1.511(7) . ?
C22 C24 1.513(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.521(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 1.403(6) . ?
C28 C33 1.421(6) . ?
C29 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C36 1.522(7) . ?
C35 C38 1.526(6) . ?
C35 C37 1.529(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C43 1.522(6) . ?
C40 C41 1.524(7) . ?
C40 C42 1.528(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C48 1.511(6) . ?
C45 C47 1.516(7) . ?
C45 C46 1.522(6) . ?
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 1.77(3) . ?
Mo1 N11 2.023(4) . ?
Mo1 N13 2.029(4) . ?
Mo1 N12 2.032(4) . ?
Mo1 P1 2.2017(18) . ?
Mo1 N10 2.245(3) . ?
P1 N14 1.525(8) . ?
N14D P1D 1.64(3) . ?
Si1 N11 1.726(4) . ?
Si1 C55 1.848(5) . ?
Si1 C57 1.863(6) . ?
Si1 C56 1.884(5) . ?
Si2 N12 1.730(4) . ?
Si2 C59 1.845(5) . ?
Si2 C58 1.868(5) . ?
Si2 C60 1.879(5) . ?
Si3 N13 1.723(4) . ?
Si3 C61 1.870(5) . ?
Si3 C63 1.881(5) . ?
Si3 C62 1.887(5) . ?
N10 C54 1.462(6) . ?
N10 C52 1.470(6) . ?
N10 C50 1.487(6) . ?
N11 C49 1.479(6) . ?
N12 C51 1.463(6) . ?
N13 C53 1.469(6) . ?
C49 C50 1.528(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.513(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.538(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 1.535(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.435(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.450(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.535(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.519(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.511(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.521(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.488(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.386(8) . ?
O6D C10D 1.430(8) . ?
C7D C8D 1.495(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.512(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.507(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.339(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.315(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.332(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.327(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.350(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.308(8) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.345(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 -54.4(5) . . . . ?
C11 N3 B1 N5 126.6(4) . . . . ?
C10 N3 B1 N1 55.6(5) . . . . ?
C11 N3 B1 N1 -123.5(4) . . . . ?
C10 N3 B1 C28 -179.1(3) . . . . ?
C11 N3 B1 C28 1.8(5) . . . . ?
C19 N5 B1 N3 52.8(4) . . . . ?
C20 N5 B1 N3 -131.4(4) . . . . ?
C19 N5 B1 N1 -58.7(4) . . . . ?
C20 N5 B1 N1 117.1(4) . . . . ?
C19 N5 B1 C28 172.7(3) . . . . ?
C20 N5 B1 C28 -11.5(6) . . . . ?
C1 N1 B1 N3 -52.7(5) . . . . ?
C2 N1 B1 N3 131.1(4) . . . . ?
C1 N1 B1 N5 59.1(4) . . . . ?
C2 N1 B1 N5 -117.2(4) . . . . ?
C1 N1 B1 C28 -172.6(3) . . . . ?
C2 N1 B1 C28 11.1(6) . . . . ?
C2 N1 C1 N2 -2.7(4) . . . . ?
B1 N1 C1 N2 -179.7(3) . . . . ?
C2 N1 C1 Fe1 174.4(3) . . . . ?
B1 N1 C1 Fe1 -2.6(5) . . . . ?
C3 N2 C1 N1 1.4(4) . . . . ?
C7 N2 C1 N1 177.7(3) . . . . ?
C3 N2 C1 Fe1 -175.1(3) . . . . ?
C7 N2 C1 Fe1 1.1(6) . . . . ?
C1 N1 C2 C3 3.0(5) . . . . ?
B1 N1 C2 C3 179.6(4) . . . . ?
N1 C2 C3 N2 -2.0(5) . . . . ?
N1 C2 C3 C4 174.6(4) . . . . ?
C1 N2 C3 C2 0.3(5) . . . . ?
C7 N2 C3 C2 -175.9(4) . . . . ?
C1 N2 C3 C4 -176.3(4) . . . . ?
C7 N2 C3 C4 7.5(6) . . . . ?
C2 C3 C4 C6 52.7(6) . . . . ?
N2 C3 C4 C6 -131.4(5) . . . . ?
C2 C3 C4 C5 -70.6(6) . . . . ?
N2 C3 C4 C5 105.3(5) . . . . ?
C1 N2 C7 C8 118.5(4) . . . . ?
C3 N2 C7 C8 -65.8(5) . . . . ?
C1 N2 C7 C9 -113.4(4) . . . . ?
C3 N2 C7 C9 62.3(5) . . . . ?
C11 N3 C10 N4 -1.1(4) . . . . ?
B1 N3 C10 N4 179.7(3) . . . . ?
C11 N3 C10 Fe1 178.8(3) . . . . ?
B1 N3 C10 Fe1 -0.4(5) . . . . ?
C12 N4 C10 N3 1.2(4) . . . . ?
C16 N4 C10 N3 178.0(3) . . . . ?
C12 N4 C10 Fe1 -178.6(3) . . . . ?
C16 N4 C10 Fe1 -1.8(6) . . . . ?
C10 N3 C11 C12 0.6(4) . . . . ?
B1 N3 C11 C12 179.7(4) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
N3 C11 C12 C13 177.9(4) . . . . ?
C10 N4 C12 C11 -0.8(4) . . . . ?
C16 N4 C12 C11 -177.7(3) . . . . ?
C10 N4 C12 C13 -178.5(4) . . . . ?
C16 N4 C12 C13 4.6(6) . . . . ?
C11 C12 C13 C15 -71.7(5) . . . . ?
N4 C12 C13 C15 105.5(5) . . . . ?
C11 C12 C13 C14 51.9(5) . . . . ?
N4 C12 C13 C14 -130.9(4) . . . . ?
C10 N4 C16 C18 -111.5(4) . . . . ?
C12 N4 C16 C18 64.9(5) . . . . ?
C10 N4 C16 C17 119.8(4) . . . . ?
C12 N4 C16 C17 -63.8(5) . . . . ?
C20 N5 C19 N6 1.8(4) . . . . ?
B1 N5 C19 N6 178.5(3) . . . . ?
C20 N5 C19 Fe1 -175.1(3) . . . . ?
B1 N5 C19 Fe1 1.5(5) . . . . ?
C21 N6 C19 N5 -1.7(4) . . . . ?
C25 N6 C19 N5 -179.5(3) . . . . ?
C21 N6 C19 Fe1 174.7(3) . . . . ?
C25 N6 C19 Fe1 -3.2(6) . . . . ?
C19 N5 C20 C21 -1.4(5) . . . . ?
B1 N5 C20 C21 -177.5(4) . . . . ?
N5 C20 C21 N6 0.3(5) . . . . ?
N5 C20 C21 C22 -176.9(4) . . . . ?
C19 N6 C21 C20 0.9(4) . . . . ?
C25 N6 C21 C20 178.8(4) . . . . ?
C19 N6 C21 C22 178.1(4) . . . . ?
C25 N6 C21 C22 -4.1(6) . . . . ?
C20 C21 C22 C23 61.2(7) . . . . ?
N6 C21 C22 C23 -115.3(5) . . . . ?
C20 C21 C22 C24 -62.2(6) . . . . ?
N6 C21 C22 C24 121.3(5) . . . . ?
C19 N6 C25 C27 -116.2(4) . . . . ?
C21 N6 C25 C27 66.3(5) . . . . ?
C19 N6 C25 C26 114.8(4) . . . . ?
C21 N6 C25 C26 -62.7(5) . . . . ?
N3 B1 C28 C29 -86.6(5) . . . . ?
N5 B1 C28 C29 154.5(4) . . . . ?
N1 B1 C28 C29 32.3(6) . . . . ?
N3 B1 C28 C33 81.3(5) . . . . ?
N5 B1 C28 C33 -37.7(5) . . . . ?
N1 B1 C28 C33 -159.9(4) . . . . ?
C33 C28 C29 C30 2.9(7) . . . . ?
B1 C28 C29 C30 171.6(4) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
C29 C30 C31 C32 -0.8(7) . . . . ?
C30 C31 C32 C33 1.1(7) . . . . ?
C31 C32 C33 C28 0.7(7) . . . . ?
C29 C28 C33 C32 -2.6(6) . . . . ?
B1 C28 C33 C32 -171.6(4) . . . . ?
C55 Si1 N11 C49 -130.0(4) . . . . ?
C57 Si1 N11 C49 106.2(4) . . . . ?
C56 Si1 N11 C49 -13.3(4) . . . . ?
C55 Si1 N11 Mo1 52.9(3) . . . . ?
C57 Si1 N11 Mo1 -70.9(3) . . . . ?
C56 Si1 N11 Mo1 169.6(3) . . . . ?
C59 Si2 N12 C51 -128.2(3) . . . . ?
C58 Si2 N12 C51 105.4(4) . . . . ?
C60 Si2 N12 C51 -12.0(4) . . . . ?
C59 Si2 N12 Mo1 57.2(3) . . . . ?
C58 Si2 N12 Mo1 -69.2(3) . . . . ?
C60 Si2 N12 Mo1 173.4(3) . . . . ?
C61 Si3 N13 C53 -122.6(4) . . . . ?
C63 Si3 N13 C53 112.1(4) . . . . ?
C62 Si3 N13 C53 -5.9(4) . . . . ?
C61 Si3 N13 Mo1 64.1(3) . . . . ?
C63 Si3 N13 Mo1 -61.2(3) . . . . ?
C62 Si3 N13 Mo1 -179.2(3) . . . . ?
Si1 N11 C49 C50 148.3(3) . . . . ?
Mo1 N11 C49 C50 -34.3(5) . . . . ?
C54 N10 C50 C49 79.2(5) . . . . ?
C52 N10 C50 C49 -155.9(4) . . . . ?
Mo1 N10 C50 C49 -38.8(4) . . . . ?
N11 C49 C50 N10 48.2(5) . . . . ?
Si2 N12 C51 C52 152.7(3) . . . . ?
Mo1 N12 C51 C52 -32.2(5) . . . . ?
C54 N10 C52 C51 -155.9(4) . . . . ?
C50 N10 C52 C51 79.5(5) . . . . ?
Mo1 N10 C52 C51 -37.7(4) . . . . ?
N12 C51 C52 N10 46.4(5) . . . . ?
Si3 N13 C53 C54 155.2(3) . . . . ?
Mo1 N13 C53 C54 -30.9(5) . . . . ?
C52 N10 C54 C53 79.4(5) . . . . ?
C50 N10 C54 C53 -156.5(4) . . . . ?
Mo1 N10 C54 C53 -38.6(4) . . . . ?
N13 C53 C54 N10 46.2(5) . . . . ?
C1S C2S C3S C4S 153(2) . . . . ?
C2S C3S C4S C5S -150(2) . . . . ?
C6S C7S C8S C9S 165.8(17) . . . . ?
C7S C8S C9S C10S 175.5(19) . . . . ?
C10D O6D C7D C8D 3(2) . . . . ?
O6D C7D C8D C9D -3(2) . . . . ?
C7D C8D C9D C10D 1(2) . . . . ?
C7D O6D C10D C9D -2(2) . . . . ?
C8D C9D C10D O6D 0(3) . . . . ?
C11S C12S C13S C14S 166.6(19) . . . . ?
C12S C13S C14S C15S 89(2) . . . . ?
C11D C12D C13D C14D 177.2(14) . . . . ?
C12D C13D C14D C15D -166.0(14) . . . . ?
