#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518007.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_4518007
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            'C75.04 H144.17 B Fe Mo N14 O0.46 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                90.5550(10)
_cell_angle_beta                 102.3390(10)
_cell_angle_gamma                114.5680(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5964(7)
_cell_length_b                   15.7050(7)
_cell_length_c                   20.2728(10)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.46
_cell_volume                     4384.6(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 0.999
_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  0.1244
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            139338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.035
_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    1.157
_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         1.589
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20152
_refine_ls_number_restraints     1097
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12671
_reflns_number_total             20152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_4
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518007
_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 0.43723(4) 0.22278(4) 0.33471(3) 0.01369(14) Uani 1 1 d . . . . .
N1 N 0.3471(2) 0.0949(2) 0.43153(18) 0.0152(7) Uani 1 1 d . . . . .
N2 N 0.3924(2) 0.0172(2) 0.36840(18) 0.0156(7) Uani 1 1 d . . . . .
N3 N 0.4356(2) 0.2642(2) 0.47463(17) 0.0147(7) Uani 1 1 d . . . . .
N4 N 0.5739(2) 0.3668(2) 0.46091(17) 0.0138(6) Uani 1 1 d . . . . .
N5 N 0.2734(2) 0.2022(2) 0.39426(18) 0.0161(7) Uani 1 1 d . . . . .
N6 N 0.2380(3) 0.2351(2) 0.29133(18) 0.0178(7) Uani 1 1 d . . . . .
N7 N 0.6273(3) 0.2174(3) 0.3280(2) 0.0224(8) Uani 1 1 d . . . . .
N8 N 0.3631(3) 0.1225(3) 0.19137(19) 0.0211(8) Uani 1 1 d . . . . .
N9 N 0.5043(3) 0.4034(3) 0.26802(19) 0.0218(8) Uani 1 1 d . . . . .
B1 B 0.3339(3) 0.1811(3) 0.4583(3) 0.0163(8) Uani 1 1 d . . . . .
C1 C 0.3920(3) 0.1030(3) 0.3798(2) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.3166(3) 0.0041(3) 0.4489(2) 0.0188(8) Uani 1 1 d . . . . .
H2 H 0.280966 -0.019697 0.482388 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3447(3) -0.0455(3) 0.4114(2) 0.0187(8) Uani 1 1 d . . . . .
C4 C 0.3349(3) -0.1449(3) 0.4175(2) 0.0220(9) Uani 1 1 d . . . . .
H4 H 0.353335 -0.165344 0.377925 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) -0.1496(3) 0.4830(2) 0.0276(10) Uani 1 1 d . . . . .
H5A H 0.468421 -0.100232 0.486772 0.041 Uiso 1 1 calc R U . . .
H5B H 0.404104 -0.211380 0.481853 0.041 Uiso 1 1 calc R U . . .
H5C H 0.379111 -0.140007 0.522249 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2293(4) -0.2119(3) 0.4155(3) 0.0390(13) Uani 1 1 d . . . . .
H6A H 0.187062 -0.209701 0.372786 0.058 Uiso 1 1 calc R U . . .
H6B H 0.209942 -0.192622 0.453847 0.058 Uiso 1 1 calc R U . . .
H6C H 0.223421 -0.276298 0.418482 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4316(3) -0.0082(3) 0.3148(2) 0.0197(8) Uani 1 1 d . . . . .
H7 H 0.459368 0.049595 0.291642 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5150(4) -0.0338(4) 0.3447(3) 0.0307(11) Uani 1 1 d . . . . .
H8A H 0.561610 0.014602 0.381497 0.046 Uiso 1 1 calc R U . . .
H8B H 0.547585 -0.037717 0.309206 0.046 Uiso 1 1 calc R U . . .
H8C H 0.489559 -0.094851 0.362657 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3509(4) -0.0837(3) 0.2606(2) 0.0290(10) Uani 1 1 d . . . . .
H9A H 0.312646 -0.055517 0.232174 0.043 Uiso 1 1 calc R U . . .
H9B H 0.308600 -0.134083 0.282654 0.043 Uiso 1 1 calc R U . . .
H9C H 0.379683 -0.109805 0.232206 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4894(3) 0.2917(3) 0.4282(2) 0.0139(7) Uani 1 1 d . . . . .
C11 C 0.4859(3) 0.3198(3) 0.5363(2) 0.0175(8) Uani 1 1 d . . . . .
H11 H 0.463339 0.313521 0.576767 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5727(3) 0.3845(3) 0.5288(2) 0.0170(8) Uani 1 1 d . . . . .
C13 C 0.6504(3) 0.4618(3) 0.5816(2) 0.0191(8) Uani 1 1 d . . . . .
H13 H 0.710241 0.490092 0.563876 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6748(4) 0.4211(3) 0.6476(2) 0.0273(10) Uani 1 1 d . . . . .
H14A H 0.693954 0.371104 0.638044 0.041 Uiso 1 1 calc R U . . .
H14B H 0.617673 0.395121 0.666749 0.041 Uiso 1 1 calc R U . . .
H14C H 0.728431 0.471125 0.680161 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6191(4) 0.5393(3) 0.5943(2) 0.0262(10) Uani 1 1 d . . . . .
H15A H 0.595305 0.558070 0.550811 0.039 Uiso 1 1 calc R U . . .
H15B H 0.674768 0.593765 0.621702 0.039 Uiso 1 1 calc R U . . .
H15C H 0.567306 0.515785 0.618729 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6557(3) 0.4177(3) 0.4301(2) 0.0173(8) Uani 1 1 d . . . . .
H16 H 0.634545 0.389840 0.381639 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6765(3) 0.5213(3) 0.4288(2) 0.0254(10) Uani 1 1 d . . . . .
H17A H 0.615182 0.526988 0.414482 0.038 Uiso 1 1 calc R U . . .
H17B H 0.716913 0.548698 0.396684 0.038 Uiso 1 1 calc R U . . .
H17C H 0.710853 0.554865 0.474279 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7440(3) 0.4014(3) 0.4619(2) 0.0232(9) Uani 1 1 d . . . . .
H18A H 0.726504 0.333610 0.458124 0.035 Uiso 1 1 calc R U . . .
H18B H 0.767145 0.426811 0.509919 0.035 Uiso 1 1 calc R U . . .
H18C H 0.795451 0.433068 0.438175 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3094(3) 0.2229(3) 0.3380(2) 0.0156(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1995(3) 0.3816(2) 0.0196(8) Uani 1 1 d . . . . .
H20 H 0.142324 0.185545 0.413158 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1578(3) 0.2193(3) 0.3185(2) 0.0204(8) Uani 1 1 d . . . . .
C22 C 0.0657(3) 0.2285(4) 0.2854(3) 0.0294(10) Uani 1 1 d . . . . .
H22 H 0.068494 0.243628 0.237903 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0600(5) 0.3095(5) 0.3234(4) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.118469 0.367541 0.324913 0.091 Uiso 1 1 calc R U . . .
H23B H 0.055198 0.295244 0.369754 0.091 Uiso 1 1 calc R U . . .
H23C H 0.002585 0.317683 0.299809 0.091 Uiso 1 1 calc R U . . .
C24 C -0.0221(4) 0.1360(5) 0.2820(4) 0.0558(17) Uani 1 1 d . . . . .
H24A H -0.014368 0.085705 0.258590 0.084 Uiso 1 1 calc R U . . .
H24B H -0.080656 0.141099 0.257019 0.084 Uiso 1 1 calc R U . . .
H24C H -0.028091 0.121389 0.328137 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2443(3) 0.2578(3) 0.2223(2) 0.0203(8) Uani 1 1 d . . . . .
H25 H 0.308613 0.262713 0.217491 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1669(3) 0.1774(3) 0.1692(2) 0.0268(10) Uani 1 1 d . . . . .
H26A H 0.182558 0.122977 0.171082 0.040 Uiso 1 1 calc R U . . .
H26B H 0.165719 0.198338 0.123810 0.040 Uiso 1 1 calc R U . . .
H26C H 0.103113 0.159422 0.178969 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2443(4) 0.3535(3) 0.2096(3) 0.0271(10) Uani 1 1 d . . . . .
H27A H 0.299804 0.402841 0.241456 0.041 Uiso 1 1 calc R U . . .
H27B H 0.183920 0.353460 0.216278 0.041 Uiso 1 1 calc R U . . .
H27C H 0.249309 0.365574 0.162910 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2916(3) 0.1705(3) 0.5253(2) 0.0190(8) Uani 1 1 d . . . . .
C29 C 0.3110(3) 0.1185(3) 0.5770(2) 0.0251(9) Uani 1 1 d . . . . .
H29 H 0.343594 0.081102 0.569622 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2856(4) 0.1180(4) 0.6386(3) 0.0322(11) Uani 1 1 d . . . . .
H30 H 0.298630 0.079331 0.671311 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2412(4) 0.1743(4) 0.6521(3) 0.0311(10) Uani 1 1 d . . . . .
H31A H 0.223773 0.174934 0.694226 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2225(3) 0.2294(4) 0.6036(2) 0.0279(10) Uani 1 1 d . . . . .
H32 H 0.192187 0.268341 0.612143 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2481(3) 0.2279(3) 0.5421(2) 0.0222(9) Uani 1 1 d . . . . .
H33A H 0.235717 0.267473 0.509936 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5556(3) 0.2194(3) 0.3331(2) 0.0184(8) Uani 1 1 d . . . . .
C35 C 0.7158(3) 0.2210(4) 0.3103(3) 0.0286(10) Uani 1 1 d . . . . .
C36 C 0.7716(4) 0.1924(5) 0.3710(3) 0.0413(13) Uani 1 1 d . . . . .
H36A H 0.788689 0.236401 0.411343 0.062 Uiso 1 1 calc R U . . .
H36B H 0.831017 0.194040 0.360979 0.062 Uiso 1 1 calc R U . . .
H36C H 0.730858 0.128505 0.379476 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7745(4) 0.3209(4) 0.2955(3) 0.0381(12) Uani 1 1 d . . . . .
H37A H 0.790190 0.365215 0.335402 0.057 Uiso 1 1 calc R U . . .
H37B H 0.736252 0.336350 0.256578 0.057 Uiso 1 1 calc R U . . .
H37C H 0.834640 0.325395 0.285119 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6852(4) 0.1514(4) 0.2475(3) 0.0385(13) Uani 1 1 d . . . . .
H38A H 0.651996 0.172046 0.208779 0.058 Uiso 1 1 calc R U . . .
H38B H 0.641042 0.088834 0.255979 0.058 Uiso 1 1 calc R U . . .
H38C H 0.742740 0.148651 0.237475 0.058 Uiso 1 1 calc R U . . .
C39 C 0.3873(3) 0.1579(3) 0.2471(2) 0.0185(8) Uani 1 1 d . . . . .
C40 C 0.3489(4) 0.0882(3) 0.1206(2) 0.0261(9) Uani 1 1 d . . . . .
C41 C 0.2503(4) 0.0039(4) 0.0981(3) 0.0375(12) Uani 1 1 d . . . . .
H41A H 0.247815 -0.045872 0.127508 0.056 Uiso 1 1 calc R U . . .
H41B H 0.240740 -0.019974 0.050978 0.056 Uiso 1 1 calc R U . . .
H41C H 0.199048 0.023188 0.101330 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4311(4) 0.0602(4) 0.1178(3) 0.0325(11) Uani 1 1 d . . . . .
H42A H 0.493690 0.115368 0.132603 0.049 Uiso 1 1 calc R U . . .
H42B H 0.423356 0.035990 0.071079 0.049 Uiso 1 1 calc R U . . .
H42C H 0.429000 0.011156 0.147805 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3559(4) 0.1691(4) 0.0781(3) 0.0328(11) Uani 1 1 d . . . . .
H43A H 0.422102 0.219434 0.091002 0.049 Uiso 1 1 calc R U . . .
H43B H 0.310065 0.193523 0.085972 0.049 Uiso 1 1 calc R U . . .
H43C H 0.340153 0.146485 0.029840 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4771(3) 0.3355(3) 0.2946(2) 0.0173(8) Uani 1 1 d . . . . .
C45 C 0.5409(4) 0.4805(3) 0.2261(3) 0.0265(9) Uani 1 1 d . . . . .
C46 C 0.5250(4) 0.5628(4) 0.2531(3) 0.0368(12) Uani 1 1 d . . . . .
H46A H 0.455863 0.542402 0.250883 0.055 Uiso 1 1 calc R U . . .
H46B H 0.546830 0.614880 0.225284 0.055 Uiso 1 1 calc R U . . .
H46C H 0.562304 0.584003 0.300303 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4832(4) 0.4450(4) 0.1533(3) 0.0346(11) Uani 1 1 d . . . . .
H47A H 0.414184 0.426095 0.150791 0.052 Uiso 1 1 calc R U . . .
H47B H 0.492409 0.390775 0.137881 0.052 Uiso 1 1 calc R U . . .
H47C H 0.505850 0.495283 0.124289 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6475(4) 0.5072(4) 0.2326(3) 0.0361(12) Uani 1 1 d . . . . .
H48A H 0.655356 0.453778 0.214055 0.054 Uiso 1 1 calc R U . . .
H48B H 0.682117 0.524012 0.280651 0.054 Uiso 1 1 calc R U . . .
H48C H 0.674278 0.561243 0.207394 0.054 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25943(3) 0.64712(3) 0.03008(2) 0.01953(12) Uani 1 1 d . . . . .
P1 P 0.3280(6) 0.6764(6) -0.0569(3) 0.0244(9) Uani 0.334(7) 1 d . . P A 1
N14 N 0.375(3) 0.698(3) -0.1151(18) 0.0262(7) Uani 0.334(7) 1 d . . P A 1
N14D N 0.3130(10) 0.6679(9) -0.0420(6) 0.0244(9) Uani 0.666(7) 1 d . . P A 2
P1D P 0.3631(4) 0.6874(3) -0.1066(2) 0.0262(7) Uani 0.666(7) 1 d . . P A 2
Si1 Si 0.22285(10) 0.43619(9) -0.03602(7) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.49356(9) 0.78134(9) 0.10008(7) 0.0236(3) Uani 1 1 d . . . . .
Si3 Si 0.15617(9) 0.76399(9) -0.06692(7) 0.0250(3) Uani 1 1 d . . . . .
N10 N 0.1877(3) 0.6172(3) 0.11874(19) 0.0202(7) Uani 1 1 d . . . . .
N11 N 0.2032(3) 0.5050(3) 0.0209(2) 0.0258(8) Uani 1 1 d . . . . .
N12 N 0.3764(3) 0.7153(3) 0.10803(19) 0.0237(8) Uani 1 1 d . . . . .
N13 N 0.1670(3) 0.7081(3) 0.0055(2) 0.0248(8) Uani 1 1 d . . . . .
C49 C 0.1344(3) 0.4590(3) 0.0630(2) 0.0257(9) Uani 1 1 d . . . . .
H49A H 0.131592 0.395724 0.070379 0.031 Uiso 1 1 calc R U . . .
H49B H 0.068663 0.451012 0.039199 0.031 Uiso 1 1 calc R U . . .
C50 C 0.1663(4) 0.5186(3) 0.1318(3) 0.0295(10) Uani 1 1 d . . . . .
H50A H 0.113911 0.494424 0.156393 0.035 Uiso 1 1 calc R U . . .
H50B H 0.224848 0.515377 0.159994 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3593(3) 0.6978(3) 0.1763(2) 0.0253(9) Uani 1 1 d . . . . .
H51A H 0.406687 0.752117 0.209535 0.030 Uiso 1 1 calc R U . . .
H51B H 0.368452 0.641184 0.189873 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2574(3) 0.6832(3) 0.1767(2) 0.0279(10) Uani 1 1 d . . . . .
H52A H 0.241674 0.658364 0.219398 0.034 Uiso 1 1 calc R U . . .
H52B H 0.253087 0.744321 0.174659 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1172(4) 0.7151(4) 0.0572(3) 0.0280(10) Uani 1 1 d . . . . .
H53A H 0.054638 0.716138 0.035126 0.034 Uiso 1 1 calc R U . . .
H53B H 0.157410 0.774434 0.087620 0.034 Uiso 1 1 calc R U . . .
C54 C 0.0989(4) 0.6307(4) 0.0988(3) 0.0298(10) Uani 1 1 d . . . . .
H54A H 0.078650 0.642346 0.139768 0.036 Uiso 1 1 calc R U . . .
H54B H 0.046035 0.573267 0.071275 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3537(4) 0.4722(4) -0.0298(3) 0.0346(11) Uani 1 1 d . . . . .
H55A H 0.381209 0.533212 -0.047454 0.052 Uiso 1 1 calc R U . . .
H55B H 0.361660 0.424866 -0.056603 0.052 Uiso 1 1 calc R U . . .
H55C H 0.387329 0.477528 0.017787 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1746(5) 0.3100(4) -0.0155(4) 0.0508(16) Uani 1 1 d . . . . .
H56A H 0.208189 0.307358 0.030661 0.076 Uiso 1 1 calc R U . . .
H56B H 0.185947 0.271447 -0.047938 0.076 Uiso 1 1 calc R U . . .
H56C H 0.104824 0.285742 -0.018574 0.076 Uiso 1 1 calc R U . . .
C57 C 0.1619(4) 0.4361(4) -0.1257(3) 0.0398(13) Uani 1 1 d . . . . .
H57A H 0.193269 0.498614 -0.140308 0.060 Uiso 1 1 calc R U . . .
H57B H 0.093245 0.420398 -0.128952 0.060 Uiso 1 1 calc R U . . .
H57C H 0.166985 0.389192 -0.154874 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5479(4) 0.7071(4) 0.0697(3) 0.0342(11) Uani 1 1 d . . . . .
H58A H 0.515160 0.681711 0.022181 0.051 Uiso 1 1 calc R U . . .
H58B H 0.539964 0.654959 0.097641 0.051 Uiso 1 1 calc R U . . .
H58C H 0.617223 0.745542 0.073315 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5016(4) 0.8760(3) 0.0451(3) 0.0293(10) Uani 1 1 d . . . . .
H59A H 0.471355 0.848417 -0.002240 0.044 Uiso 1 1 calc R U . . .
H59B H 0.569994 0.918926 0.049384 0.044 Uiso 1 1 calc R U . . .
H59C H 0.467823 0.911002 0.059000 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5746(4) 0.8431(4) 0.1850(3) 0.0395(13) Uani 1 1 d . . . . .
H60A H 0.552178 0.887124 0.201744 0.059 Uiso 1 1 calc R U . . .
H60B H 0.641328 0.877983 0.180467 0.059 Uiso 1 1 calc R U . . .
H60C H 0.572513 0.796609 0.217247 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1110(4) 0.6798(4) -0.1454(3) 0.0345(11) Uani 1 1 d . . . . .
H61A H 0.159262 0.656198 -0.148660 0.052 Uiso 1 1 calc R U . . .
H61B H 0.100206 0.712035 -0.185306 0.052 Uiso 1 1 calc R U . . .
H61C H 0.049818 0.626835 -0.143439 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0634(4) 0.8123(4) -0.0684(3) 0.0373(12) Uani 1 1 d . . . . .
H62A H -0.000523 0.760168 -0.071721 0.056 Uiso 1 1 calc R U . . .
H62B H 0.060610 0.847771 -0.107733 0.056 Uiso 1 1 calc R U . . .
H62C H 0.081887 0.854153 -0.026604 0.056 Uiso 1 1 calc R U . . .
C63 C 0.2708(3) 0.8678(3) -0.0718(3) 0.0290(10) Uani 1 1 d . . . . .
H63A H 0.320873 0.846487 -0.074487 0.044 Uiso 1 1 calc R U . . .
H63B H 0.293188 0.912785 -0.031140 0.044 Uiso 1 1 calc R U . . .
H63C H 0.258247 0.898424 -0.112279 0.044 Uiso 1 1 calc R U . . .
C1S C 0.041(3) -0.1401(18) 0.4718(13) 0.188(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.040099 -0.200797 0.483472 0.282 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.009644 -0.150290 0.430377 0.282 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.104425 -0.098961 0.464255 0.282 Uiso 0.5 1 calc R U P B -1
C2S C 0.0211(14) -0.0938(12) 0.5302(9) 0.108(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.042510 -0.136675 0.538234 0.130 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.071446 -0.085397 0.572078 0.130 Uiso 0.5 1 calc R U P B -1
C3S C 0.0207(15) -0.0033(13) 0.5177(10) 0.105(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.002374 -0.005316 0.468026 0.126 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.089144 0.044298 0.530289 0.126 Uiso 0.5 1 calc R U P B -1
C4S C -0.0347(16) 0.0331(14) 0.5500(9) 0.108(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.005850 0.068589 0.594563 0.130 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.092648 -0.020222 0.557997 0.130 Uiso 0.5 1 calc R U P B -1
C5S C -0.067(2) 0.098(2) 0.5054(16) 0.188(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.103786 0.121271 0.528079 0.282 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.009650 0.151354 0.498026 0.282 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.108046 0.062635 0.461498 0.282 Uiso 0.5 1 calc R U P B -1
C6S C 0.0638(12) 0.8567(15) 0.2414(10) 0.129(4) Uani 0.545(5) 1 d D U P C 1
H6S1 H 0.074285 0.828883 0.283747 0.194 Uiso 0.545(5) 1 calc R U P C 1
H6S2 H 0.062731 0.816899 0.203407 0.194 Uiso 0.545(5) 1 calc R U P C 1
H6S3 H 0.116544 0.919767 0.244695 0.194 Uiso 0.545(5) 1 calc R U P C 1
C7S C -0.0324(11) 0.8636(14) 0.2296(8) 0.120(3) Uani 0.545(5) 1 d D U P C 1
H7S1 H -0.085309 0.799857 0.227263 0.144 Uiso 0.545(5) 1 calc R U P C 1
H7S2 H -0.031484 0.902747 0.268561 0.144 Uiso 0.545(5) 1 calc R U P C 1
C8S C -0.0530(10) 0.9058(13) 0.1652(8) 0.119(4) Uani 0.545(5) 1 d D U P C 1
H8S1 H -0.042556 0.873608 0.127525 0.142 Uiso 0.545(5) 1 calc R U P C 1
H8S2 H -0.006845 0.973179 0.170705 0.142 Uiso 0.545(5) 1 calc R U P C 1
C9S C -0.1560(10) 0.8972(14) 0.1471(9) 0.133(5) Uani 0.545(5) 1 d D U P C 1
H9S1 H -0.202066 0.829870 0.142306 0.159 Uiso 0.545(5) 1 calc R U P C 1
H9S2 H -0.166114 0.930052 0.184649 0.159 Uiso 0.545(5) 1 calc R U P C 1
C10S C -0.1774(14) 0.9379(16) 0.0827(11) 0.189(9) Uani 0.545(5) 1 d D U P C 1
H10A H -0.244503 0.930807 0.073162 0.284 Uiso 0.545(5) 1 calc R U P C 1
H10B H -0.132911 1.004946 0.087595 0.284 Uiso 0.545(5) 1 calc R U P C 1
H10C H -0.168861 0.904768 0.045253 0.284 Uiso 0.545(5) 1 calc R U P C 1
O6D O 0.1235(7) 0.9567(7) 0.2858(5) 0.056(2) Uani 0.455(5) 1 d D U P C 2
C7D C 0.1170(10) 0.9343(10) 0.2177(6) 0.077(4) Uani 0.455(5) 1 d D U P C 2
H7D1 H 0.177723 0.930218 0.214609 0.092 Uiso 0.455(5) 1 calc R U P C 2
H7D2 H 0.114078 0.987202 0.192700 0.092 Uiso 0.455(5) 1 calc R U P C 2
C8D C 0.0332(14) 0.8452(14) 0.1819(9) 0.115(4) Uani 0.455(5) 1 d D U P C 2
H8D1 H 0.055055 0.797006 0.171236 0.137 Uiso 0.455(5) 1 calc R U P C 2
H8D2 H -0.003389 0.856981 0.139510 0.137 Uiso 0.455(5) 1 calc R U P C 2
C9D C -0.0269(15) 0.8160(15) 0.2342(10) 0.120(3) Uani 0.455(5) 1 d D U P C 2
H9D1 H -0.091285 0.816088 0.216997 0.144 Uiso 0.455(5) 1 calc R U P C 2
H9D2 H -0.036259 0.752473 0.246522 0.144 Uiso 0.455(5) 1 calc R U P C 2
C10D C 0.0321(11) 0.8895(12) 0.2940(9) 0.093(4) Uani 0.455(5) 1 d D U P C 2
H10D H -0.006135 0.923373 0.302794 0.111 Uiso 0.455(5) 1 calc R U P C 2
H10E H 0.043423 0.857370 0.334484 0.111 Uiso 0.455(5) 1 calc R U P C 2
C11S C 0.9389(15) 0.6582(16) 0.4752(10) 0.095(2) Uani 0.415(6) 1 d D U P D 1
H11B H 0.978534 0.721420 0.499449 0.142 Uiso 0.415(6) 1 calc R U P D 1
H11C H 0.870163 0.641554 0.472033 0.142 Uiso 0.415(6) 1 calc R U P D 1
H11D H 0.957234 0.612594 0.499920 0.142 Uiso 0.415(6) 1 calc R U P D 1
C12S C 0.9540(14) 0.6567(13) 0.4119(9) 0.095(2) Uani 0.415(6) 1 d D U P D 1
H12A H 0.937170 0.704436 0.388112 0.114 Uiso 0.415(6) 1 calc R U P D 1
H12B H 1.024051 0.675539 0.415938 0.114 Uiso 0.415(6) 1 calc R U P D 1
C13S C 0.9038(11) 0.5738(12) 0.3737(8) 0.095(2) Uani 0.415(6) 1 d D U P D 1
H13B H 0.834799 0.549643 0.375492 0.114 Uiso 0.415(6) 1 calc R U P D 1
H13C H 0.928481 0.528397 0.392985 0.114 Uiso 0.415(6) 1 calc R U P D 1
C14S C 0.9094(10) 0.5788(11) 0.3084(7) 0.072(2) Uani 0.415(6) 1 d D U P D 1
H14D H 0.849898 0.528934 0.278918 0.086 Uiso 0.415(6) 1 calc R U P D 1
H14E H 0.913884 0.640557 0.294766 0.086 Uiso 0.415(6) 1 calc R U P D 1
C15S C 0.9876(14) 0.5678(17) 0.3000(10) 0.078(3) Uani 0.415(6) 1 d D U P D 1
H15D H 0.990658 0.571570 0.252293 0.117 Uiso 0.415(6) 1 calc R U P D 1
H15E H 1.046440 0.617702 0.328732 0.117 Uiso 0.415(6) 1 calc R U P D 1
H15F H 0.982560 0.506264 0.312911 0.117 Uiso 0.415(6) 1 calc R U P D 1
C11D C 0.9892(11) 0.6679(11) 0.4941(8) 0.095(2) Uani 0.585(6) 1 d D U P D 2
H11E H 1.006556 0.665723 0.543297 0.142 Uiso 0.585(6) 1 calc R U P D 2
H11F H 1.028716 0.730740 0.483124 0.142 Uiso 0.585(6) 1 calc R U P D 2
H11G H 0.920343 0.654416 0.479621 0.142 Uiso 0.585(6) 1 calc R U P D 2
C12D C 1.0062(10) 0.6019(9) 0.4611(6) 0.095(2) Uani 0.585(6) 1 d D U P D 2
H12C H 1.075448 0.616010 0.479056 0.114 Uiso 0.585(6) 1 calc R U P D 2
H12D H 0.967907 0.540271 0.475580 0.114 Uiso 0.585(6) 1 calc R U P D 2
C13D C 0.9888(10) 0.5897(12) 0.3934(6) 0.095(2) Uani 0.585(6) 1 d D U P D 2
H13D H 1.016543 0.652764 0.377541 0.114 Uiso 0.585(6) 1 calc R U P D 2
H13E H 0.917572 0.562779 0.375130 0.114 Uiso 0.585(6) 1 calc R U P D 2
C14D C 1.0222(8) 0.5348(8) 0.3645(6) 0.072(2) Uani 0.585(6) 1 d D U P D 2
H14F H 0.984579 0.468606 0.371863 0.086 Uiso 0.585(6) 1 calc R U P D 2
H14G H 1.090718 0.553435 0.388563 0.086 Uiso 0.585(6) 1 calc R U P D 2
C15D C 1.0172(11) 0.5388(11) 0.2956(6) 0.078(3) Uani 0.585(6) 1 d D U P D 2
H15G H 1.042824 0.497076 0.279726 0.117 Uiso 0.585(6) 1 calc R U P D 2
H15H H 0.949500 0.518514 0.270863 0.117 Uiso 0.585(6) 1 calc R U P D 2
H15I H 1.055919 0.603565 0.287607 0.117 Uiso 0.585(6) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Fe1 C39 88.11(18) . . ?
C44 Fe1 C34 89.01(18) . . ?
C39 Fe1 C34 87.82(18) . . ?
C44 Fe1 C10 92.03(17) . . ?
C39 Fe1 C10 179.55(17) . . ?
C34 Fe1 C10 92.60(17) . . ?
C44 Fe1 C19 92.77(17) . . ?
C39 Fe1 C19 92.41(17) . . ?
C34 Fe1 C19 178.21(18) . . ?
C10 Fe1 C19 87.16(16) . . ?
C44 Fe1 C1 178.08(18) . . ?
C39 Fe1 C1 93.09(17) . . ?
C34 Fe1 C1 92.53(17) . . ?
C10 Fe1 C1 86.76(16) . . ?
C19 Fe1 C1 85.69(16) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 B1 119.3(3) . . ?
C2 N1 B1 131.4(4) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C7 124.6(3) . . ?
C3 N2 C7 124.6(3) . . ?
C10 N3 C11 110.3(3) . . ?
C10 N3 B1 122.3(3) . . ?
C11 N3 B1 127.3(4) . . ?
C10 N4 C12 110.3(3) . . ?
C10 N4 C16 124.6(3) . . ?
C12 N4 C16 125.1(3) . . ?
C19 N5 C20 109.9(3) . . ?
C19 N5 B1 119.4(3) . . ?
C20 N5 B1 130.7(4) . . ?
C19 N6 C21 110.7(4) . . ?
C19 N6 C25 124.3(3) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 170.3(5) . . ?
C39 N8 C40 170.5(4) . . ?
C44 N9 C45 171.0(4) . . ?
N3 B1 N5 106.5(3) . . ?
N3 B1 N1 105.9(3) . . ?
N5 B1 N1 103.5(3) . . ?
N3 B1 C28 108.2(3) . . ?
N5 B1 C28 115.6(3) . . ?
N1 B1 C28 116.4(3) . . ?
N1 C1 N2 105.3(3) . . ?
N1 C1 Fe1 121.1(3) . . ?
N2 C1 Fe1 133.6(3) . . ?
C3 C2 N1 109.7(4) . . ?
C3 C2 H2 125.1 . . ?
N1 C2 H2 125.1 . . ?
C2 C3 N2 105.1(4) . . ?
C2 C3 C4 127.9(4) . . ?
N2 C3 C4 126.9(4) . . ?
C3 C4 C6 110.0(4) . . ?
C3 C4 C5 111.0(4) . . ?
C6 C4 C5 110.4(4) . . ?
C3 C4 H4 108.4 . . ?
C6 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 111.7(4) . . ?
N2 C7 C9 111.4(4) . . ?
C8 C7 C9 113.4(4) . . ?
N2 C7 H7 106.6 . . ?
C8 C7 H7 106.6 . . ?
C9 C7 H7 106.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.6(3) . . ?
N3 C10 Fe1 119.6(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.2(4) . . ?
C12 C11 H11 125.9 . . ?
N3 C11 H11 125.9 . . ?
C11 C12 N4 105.6(3) . . ?
C11 C12 C13 127.1(4) . . ?
N4 C12 C13 127.3(4) . . ?
C12 C13 C15 111.0(4) . . ?
C12 C13 C14 110.4(4) . . ?
C15 C13 C14 110.9(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 111.9(3) . . ?
N4 C16 C17 111.6(3) . . ?
C18 C16 C17 113.8(3) . . ?
N4 C16 H16 106.3 . . ?
C18 C16 H16 106.3 . . ?
C17 C16 H16 106.3 . . ?
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 121.3(3) . . ?
N6 C19 Fe1 134.1(3) . . ?
C21 C20 N5 109.9(4) . . ?
C21 C20 H20 125.0 . . ?
N5 C20 H20 125.0 . . ?
C20 C21 N6 105.0(4) . . ?
C20 C21 C22 127.0(4) . . ?
N6 C21 C22 127.9(4) . . ?
C24 C22 C21 110.1(4) . . ?
C24 C22 C23 112.2(5) . . ?
C21 C22 C23 110.0(4) . . ?
C24 C22 H22 108.1 . . ?
C21 C22 H22 108.1 . . ?
C23 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 112.8(4) . . ?
N6 C25 C26 111.3(4) . . ?
C27 C25 C26 113.2(4) . . ?
N6 C25 H25 106.3 . . ?
C27 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.2(4) . . ?
C29 C28 B1 123.2(4) . . ?
C33 C28 B1 121.6(4) . . ?
C30 C29 C28 123.9(4) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 123.1(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.9(4) . . ?
N7 C35 C38 108.4(4) . . ?
N7 C35 C37 108.1(4) . . ?
C38 C35 C37 110.4(4) . . ?
N7 C35 C36 107.2(4) . . ?
C38 C35 C36 110.4(4) . . ?
C37 C35 C36 112.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.6(4) . . ?
N8 C40 C43 107.6(4) . . ?
N8 C40 C41 109.0(4) . . ?
C43 C40 C41 111.8(4) . . ?
N8 C40 C42 107.3(4) . . ?
C43 C40 C42 109.9(4) . . ?
C41 C40 C42 111.0(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 176.4(4) . . ?
N9 C45 C48 108.2(4) . . ?
N9 C45 C47 107.7(4) . . ?
C48 C45 C47 111.1(4) . . ?
N9 C45 C46 107.4(4) . . ?
C48 C45 C46 111.3(4) . . ?
C47 C45 C46 111.0(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 99.0(4) . . ?
N14D Mo1 N12 102.0(5) . . ?
N11 Mo1 N12 116.08(16) . . ?
N14D Mo1 N13 100.2(4) . . ?
N11 Mo1 N13 118.17(16) . . ?
N12 Mo1 N13 116.21(15) . . ?
N11 Mo1 P1 100.4(2) . . ?
N12 Mo1 P1 100.7(3) . . ?
N13 Mo1 P1 100.1(2) . . ?
N14D Mo1 N10 178.2(5) . . ?
N11 Mo1 N10 79.72(14) . . ?
N12 Mo1 N10 79.74(14) . . ?
N13 Mo1 N10 79.35(15) . . ?
P1 Mo1 N10 179.4(2) . . ?
N14 P1 Mo1 178.8(15) . . ?
P1D N14D Mo1 179.1(11) . . ?
N11 Si1 C55 112.3(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 108.9(3) . . ?
N11 Si1 C56 109.9(2) . . ?
C55 Si1 C56 105.0(3) . . ?
C57 Si1 C56 107.6(3) . . ?
N12 Si2 C59 112.5(2) . . ?
N12 Si2 C58 112.4(2) . . ?
C59 Si2 C58 110.2(2) . . ?
N12 Si2 C60 110.0(2) . . ?
C59 Si2 C60 105.2(3) . . ?
C58 Si2 C60 106.1(3) . . ?
N13 Si3 C61 111.3(2) . . ?
N13 Si3 C63 113.9(2) . . ?
C61 Si3 C63 109.7(2) . . ?
N13 Si3 C62 109.5(2) . . ?
C61 Si3 C62 106.4(3) . . ?
C63 Si3 C62 105.5(2) . . ?
C52 N10 C54 112.6(4) . . ?
C52 N10 C50 111.0(4) . . ?
C54 N10 C50 111.5(4) . . ?
C52 N10 Mo1 106.7(3) . . ?
C54 N10 Mo1 107.2(3) . . ?
C50 N10 Mo1 107.5(3) . . ?
C49 N11 Si1 119.2(3) . . ?
C49 N11 Mo1 115.4(3) . . ?
Si1 N11 Mo1 125.2(2) . . ?
C51 N12 Si2 119.0(3) . . ?
C51 N12 Mo1 115.4(3) . . ?
Si2 N12 Mo1 125.3(2) . . ?
C53 N13 Si3 119.2(3) . . ?
C53 N13 Mo1 116.3(3) . . ?
Si3 N13 Mo1 124.0(2) . . ?
N11 C49 C50 110.1(4) . . ?
N11 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N11 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
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 110.1(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 110.4(4) . . ?
N10 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
N10 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
N13 C53 C54 109.9(4) . . ?
N13 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
N13 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N10 C54 C53 109.4(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 113.6(9) . . ?
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 121.6(11) . . ?
C2S C3S H3S1 106.9 . . ?
C4S C3S H3S1 106.9 . . ?
C2S C3S H3S2 106.9 . . ?
C4S C3S H3S2 106.9 . . ?
H3S1 C3S H3S2 106.7 . . ?
C3S C4S C5S 111.2(9) . . ?
C3S C4S H4S1 109.4 . . ?
C5S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
C5S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S C6S 112.2(9) . . ?
C8S C7S H7S1 109.2 . . ?
C6S C7S H7S1 109.2 . . ?
C8S C7S H7S2 109.2 . . ?
C6S C7S H7S2 109.2 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 112.0(9) . . ?
C7S C8S H8S1 109.2 . . ?
C9S C8S H8S1 109.2 . . ?
C7S C8S H8S2 109.2 . . ?
C9S C8S H8S2 109.2 . . ?
H8S1 C8S H8S2 107.9 . . ?
C10S C9S C8S 112.4(9) . . ?
C10S C9S H9S1 109.1 . . ?
C8S C9S H9S1 109.1 . . ?
C10S C9S H9S2 109.1 . . ?
C8S C9S H9S2 109.1 . . ?
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 101.5(11) . . ?
O6D C7D C8D 117.2(11) . . ?
O6D C7D H7D1 108.0 . . ?
C8D C7D H7D1 108.0 . . ?
O6D C7D H7D2 108.0 . . ?
C8D C7D H7D2 108.0 . . ?
H7D1 C7D H7D2 107.2 . . ?
C7D C8D C9D 101.8(9) . . ?
C7D C8D H8D1 111.4 . . ?
C9D C8D H8D1 111.4 . . ?
C7D C8D H8D2 111.4 . . ?
C9D C8D H8D2 111.4 . . ?
H8D1 C8D H8D2 109.3 . . ?
C10D C9D C8D 103.8(10) . . ?
C10D C9D H9D1 111.0 . . ?
C8D C9D H9D1 111.0 . . ?
C10D C9D H9D2 111.0 . . ?
C8D C9D H9D2 111.0 . . ?
H9D1 C9D H9D2 109.0 . . ?
O6D C10D C9D 114.7(12) . . ?
O6D C10D H10D 108.6 . . ?
C9D C10D H10D 108.6 . . ?
O6D C10D H10E 108.6 . . ?
C9D C10D H10E 108.6 . . ?
H10D C10D H10E 107.6 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 115.1(15) . . ?
C13S C12S H12A 108.5 . . ?
C11S C12S H12A 108.5 . . ?
C13S C12S H12B 108.5 . . ?
C11S C12S H12B 108.5 . . ?
H12A C12S H12B 107.5 . . ?
C12S C13S C14S 113.1(15) . . ?
C12S C13S H13B 109.0 . . ?
C14S C13S H13B 109.0 . . ?
C12S C13S H13C 109.0 . . ?
C14S C13S H13C 109.0 . . ?
H13B C13S H13C 107.8 . . ?
C15S C14S C13S 110.4(13) . . ?
C15S C14S H14D 109.6 . . ?
C13S C14S H14D 109.6 . . ?
C15S C14S H14E 109.6 . . ?
C13S C14S H14E 109.6 . . ?
H14D C14S H14E 108.1 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 122.1(11) . . ?
C13D C12D H12C 106.8 . . ?
C11D C12D H12C 106.8 . . ?
C13D C12D H12D 106.8 . . ?
C11D C12D H12D 106.8 . . ?
H12C C12D H12D 106.7 . . ?
C12D C13D C14D 118.8(14) . . ?
C12D C13D H13D 107.6 . . ?
C14D C13D H13D 107.6 . . ?
C12D C13D H13E 107.6 . . ?
C14D C13D H13E 107.6 . . ?
H13D C13D H13E 107.0 . . ?
C13D C14D C15D 115.7(11) . . ?
C13D C14D H14F 108.4 . . ?
C15D C14D H14F 108.4 . . ?
C13D C14D H14G 108.4 . . ?
C15D C14D H14G 108.4 . . ?
H14F C14D H14G 107.4 . . ?
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 C39 1.875(4) . ?
Fe1 C34 1.875(4) . ?
Fe1 C10 1.999(4) . ?
Fe1 C19 2.010(4) . ?
Fe1 C1 2.019(4) . ?
N1 C1 1.361(5) . ?
N1 C2 1.379(5) . ?
N1 B1 1.560(6) . ?
N2 C1 1.367(5) . ?
N2 C3 1.403(5) . ?
N2 C7 1.481(5) . ?
N3 C10 1.349(5) . ?
N3 C11 1.390(5) . ?
N3 B1 1.541(6) . ?
N4 C10 1.374(5) . ?
N4 C12 1.407(5) . ?
N4 C16 1.469(5) . ?
N5 C19 1.360(5) . ?
N5 C20 1.373(5) . ?
N5 B1 1.558(6) . ?
N6 C19 1.379(5) . ?
N6 C21 1.405(5) . ?
N6 C25 1.462(5) . ?
N7 C34 1.159(5) . ?
N7 C35 1.479(6) . ?
N8 C39 1.165(5) . ?
N8 C40 1.465(6) . ?
N9 C44 1.158(5) . ?
N9 C45 1.472(6) . ?
B1 C28 1.614(7) . ?
C2 C3 1.337(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.514(6) . ?
C4 C6 1.533(6) . ?
C4 C5 1.534(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 1.526(6) . ?
C7 C9 1.529(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 1.355(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.511(6) . ?
C13 C15 1.525(6) . ?
C13 C14 1.531(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 1.514(6) . ?
C16 C17 1.523(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 1.332(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(6) . ?
C22 C24 1.514(8) . ?
C22 C23 1.523(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 1.526(6) . ?
C25 C26 1.536(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 1.394(6) . ?
C28 C33 1.413(6) . ?
C29 C30 1.387(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C38 1.523(7) . ?
C35 C37 1.523(7) . ?
C35 C36 1.534(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C43 1.523(7) . ?
C40 C41 1.523(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 1.512(7) . ?
C45 C47 1.516(7) . ?
C45 C46 1.529(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 1.801(9) . ?
Mo1 N11 2.019(4) . ?
Mo1 N12 2.020(4) . ?
Mo1 N13 2.023(4) . ?
Mo1 P1 2.209(5) . ?
Mo1 N10 2.268(4) . ?
P1 N14 1.48(3) . ?
N14D P1D 1.634(10) . ?
Si1 N11 1.732(4) . ?
Si1 C55 1.851(5) . ?
Si1 C57 1.862(6) . ?
Si1 C56 1.892(6) . ?
Si2 N12 1.730(4) . ?
Si2 C59 1.845(5) . ?
Si2 C58 1.869(5) . ?
Si2 C60 1.877(5) . ?
Si3 N13 1.731(4) . ?
Si3 C61 1.866(5) . ?
Si3 C63 1.876(5) . ?
Si3 C62 1.889(5) . ?
N10 C52 1.460(6) . ?
N10 C54 1.460(6) . ?
N10 C50 1.482(6) . ?
N11 C49 1.469(6) . ?
N12 C51 1.472(6) . ?
N13 C53 1.459(6) . ?
C49 C50 1.536(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.510(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.536(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 1.532(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.450(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.466(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 1.518(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.504(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.517(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.494(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.392(8) . ?
O6D C10D 1.424(8) . ?
C7D C8D 1.499(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.513(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.503(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.355(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.334(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.347(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.344(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.372(9) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.337(9) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.360(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.386(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 N5 -54.2(5) . . . . ?
C11 N3 B1 N5 126.8(4) . . . . ?
C10 N3 B1 N1 55.5(5) . . . . ?
C11 N3 B1 N1 -123.5(4) . . . . ?
C10 N3 B1 C28 -179.1(3) . . . . ?
C11 N3 B1 C28 2.0(5) . . . . ?
C19 N5 B1 N3 52.4(5) . . . . ?
C20 N5 B1 N3 -131.3(4) . . . . ?
C19 N5 B1 N1 -59.0(4) . . . . ?
C20 N5 B1 N1 117.3(4) . . . . ?
C19 N5 B1 C28 172.6(3) . . . . ?
C20 N5 B1 C28 -11.2(6) . . . . ?
C1 N1 B1 N3 -52.7(5) . . . . ?
C2 N1 B1 N3 130.8(4) . . . . ?
C1 N1 B1 N5 59.1(4) . . . . ?
C2 N1 B1 N5 -117.5(4) . . . . ?
C1 N1 B1 C28 -172.9(3) . . . . ?
C2 N1 B1 C28 10.5(6) . . . . ?
C2 N1 C1 N2 -2.8(4) . . . . ?
B1 N1 C1 N2 179.9(3) . . . . ?
C2 N1 C1 Fe1 174.9(3) . . . . ?
B1 N1 C1 Fe1 -2.4(5) . . . . ?
C3 N2 C1 N1 2.0(4) . . . . ?
C7 N2 C1 N1 178.1(3) . . . . ?
C3 N2 C1 Fe1 -175.2(3) . . . . ?
C7 N2 C1 Fe1 0.8(6) . . . . ?
C1 N1 C2 C3 2.7(5) . . . . ?
B1 N1 C2 C3 179.5(4) . . . . ?
N1 C2 C3 N2 -1.4(5) . . . . ?
N1 C2 C3 C4 174.1(4) . . . . ?
C1 N2 C3 C2 -0.4(5) . . . . ?
C7 N2 C3 C2 -176.5(4) . . . . ?
C1 N2 C3 C4 -176.0(4) . . . . ?
C7 N2 C3 C4 8.0(6) . . . . ?
C2 C3 C4 C6 52.9(6) . . . . ?
N2 C3 C4 C6 -132.5(5) . . . . ?
C2 C3 C4 C5 -69.6(6) . . . . ?
N2 C3 C4 C5 105.0(5) . . . . ?
C1 N2 C7 C8 118.9(4) . . . . ?
C3 N2 C7 C8 -65.6(5) . . . . ?
C1 N2 C7 C9 -113.2(4) . . . . ?
C3 N2 C7 C9 62.3(5) . . . . ?
C11 N3 C10 N4 -1.1(4) . . . . ?
B1 N3 C10 N4 179.8(3) . . . . ?
C11 N3 C10 Fe1 178.7(3) . . . . ?
B1 N3 C10 Fe1 -0.4(5) . . . . ?
C12 N4 C10 N3 1.1(4) . . . . ?
C16 N4 C10 N3 178.1(3) . . . . ?
C12 N4 C10 Fe1 -178.7(3) . . . . ?
C16 N4 C10 Fe1 -1.7(6) . . . . ?
C10 N3 C11 C12 0.7(5) . . . . ?
B1 N3 C11 C12 179.8(4) . . . . ?
N3 C11 C12 N4 0.0(4) . . . . ?
N3 C11 C12 C13 178.0(4) . . . . ?
C10 N4 C12 C11 -0.7(4) . . . . ?
C16 N4 C12 C11 -177.6(4) . . . . ?
C10 N4 C12 C13 -178.7(4) . . . . ?
C16 N4 C12 C13 4.4(6) . . . . ?
C11 C12 C13 C15 -71.9(6) . . . . ?
N4 C12 C13 C15 105.7(5) . . . . ?
C11 C12 C13 C14 51.6(6) . . . . ?
N4 C12 C13 C14 -130.8(4) . . . . ?
C10 N4 C16 C18 -111.5(4) . . . . ?
C12 N4 C16 C18 65.0(5) . . . . ?
C10 N4 C16 C17 119.7(4) . . . . ?
C12 N4 C16 C17 -63.8(5) . . . . ?
C20 N5 C19 N6 1.5(4) . . . . ?
B1 N5 C19 N6 178.5(3) . . . . ?
C20 N5 C19 Fe1 -175.0(3) . . . . ?
B1 N5 C19 Fe1 1.9(5) . . . . ?
C21 N6 C19 N5 -1.6(4) . . . . ?
C25 N6 C19 N5 -179.5(4) . . . . ?
C21 N6 C19 Fe1 174.3(3) . . . . ?
C25 N6 C19 Fe1 -3.6(6) . . . . ?
C19 N5 C20 C21 -0.9(5) . . . . ?
B1 N5 C20 C21 -177.5(4) . . . . ?
N5 C20 C21 N6 -0.1(5) . . . . ?
N5 C20 C21 C22 -176.7(4) . . . . ?
C19 N6 C21 C20 1.1(5) . . . . ?
C25 N6 C21 C20 179.0(4) . . . . ?
C19 N6 C21 C22 177.7(4) . . . . ?
C25 N6 C21 C22 -4.4(7) . . . . ?
C20 C21 C22 C24 -62.0(7) . . . . ?
N6 C21 C22 C24 122.1(5) . . . . ?
C20 C21 C22 C23 62.3(7) . . . . ?
N6 C21 C22 C23 -113.6(6) . . . . ?
C19 N6 C25 C27 -116.7(4) . . . . ?
C21 N6 C25 C27 65.7(5) . . . . ?
C19 N6 C25 C26 114.9(4) . . . . ?
C21 N6 C25 C26 -62.7(5) . . . . ?
N3 B1 C28 C29 -86.1(5) . . . . ?
N5 B1 C28 C29 154.7(4) . . . . ?
N1 B1 C28 C29 32.9(6) . . . . ?
N3 B1 C28 C33 81.3(5) . . . . ?
N5 B1 C28 C33 -37.9(5) . . . . ?
N1 B1 C28 C33 -159.7(4) . . . . ?
C33 C28 C29 C30 3.4(7) . . . . ?
B1 C28 C29 C30 171.6(4) . . . . ?
C28 C29 C30 C31 -2.3(8) . . . . ?
C29 C30 C31 C32 0.4(8) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C28 1.3(7) . . . . ?
C29 C28 C33 C32 -2.9(6) . . . . ?
B1 C28 C33 C32 -171.3(4) . . . . ?
C55 Si1 N11 C49 -131.9(4) . . . . ?
C57 Si1 N11 C49 104.6(4) . . . . ?
C56 Si1 N11 C49 -15.4(5) . . . . ?
C55 Si1 N11 Mo1 53.4(3) . . . . ?
C57 Si1 N11 Mo1 -70.1(3) . . . . ?
C56 Si1 N11 Mo1 169.9(3) . . . . ?
C59 Si2 N12 C51 -130.5(3) . . . . ?
C58 Si2 N12 C51 104.5(4) . . . . ?
C60 Si2 N12 C51 -13.5(4) . . . . ?
C59 Si2 N12 Mo1 56.1(3) . . . . ?
C58 Si2 N12 Mo1 -69.0(3) . . . . ?
C60 Si2 N12 Mo1 173.0(3) . . . . ?
C61 Si3 N13 C53 -124.9(4) . . . . ?
C63 Si3 N13 C53 110.4(4) . . . . ?
C62 Si3 N13 C53 -7.5(4) . . . . ?
C61 Si3 N13 Mo1 63.6(3) . . . . ?
C63 Si3 N13 Mo1 -61.1(3) . . . . ?
C62 Si3 N13 Mo1 -179.0(3) . . . . ?
Si1 N11 C49 C50 148.7(3) . . . . ?
Mo1 N11 C49 C50 -36.1(5) . . . . ?
C52 N10 C50 C49 -154.0(4) . . . . ?
C54 N10 C50 C49 79.6(5) . . . . ?
Mo1 N10 C50 C49 -37.6(4) . . . . ?
N11 C49 C50 N10 48.7(5) . . . . ?
Si2 N12 C51 C52 152.6(3) . . . . ?
Mo1 N12 C51 C52 -33.3(5) . . . . ?
C54 N10 C52 C51 -154.7(4) . . . . ?
C50 N10 C52 C51 79.5(5) . . . . ?
Mo1 N10 C52 C51 -37.4(4) . . . . ?
N12 C51 C52 N10 47.3(5) . . . . ?
Si3 N13 C53 C54 155.5(3) . . . . ?
Mo1 N13 C53 C54 -32.4(5) . . . . ?
C52 N10 C54 C53 78.9(5) . . . . ?
C50 N10 C54 C53 -155.5(4) . . . . ?
Mo1 N10 C54 C53 -38.1(4) . . . . ?
N13 C53 C54 N10 47.0(5) . . . . ?
C1S C2S C3S C4S 153(2) . . . . ?
C2S C3S C4S C5S -151(2) . . . . ?
C6S C7S C8S C9S 170.1(17) . . . . ?
C7S C8S C9S C10S -179.3(18) . . . . ?
C10D O6D C7D C8D -10(2) . . . . ?
O6D C7D C8D C9D 8(3) . . . . ?
C7D C8D C9D C10D -2(3) . . . . ?
C7D O6D C10D C9D 8(3) . . . . ?
C8D C9D C10D O6D -3(3) . . . . ?
C11S C12S C13S C14S 170.6(19) . . . . ?
C12S C13S C14S C15S 87(2) . . . . ?
C11D C12D C13D C14D 169.0(14) . . . . ?
C12D C13D C14D C15D -168.8(15) . . . . ?
