#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518006.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_4518006
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            'C74.98 H143.92 B Fe Mo N14 O0.52 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                90.5570(10)
_cell_angle_beta                 102.2900(10)
_cell_angle_gamma                114.5480(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5911(6)
_cell_length_b                   15.7056(7)
_cell_length_c                   20.2558(9)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.46
_cell_volume                     4381.3(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 0.999
_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  0.1077
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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            140442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_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  0.7456
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.158
_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         1.649
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.157
_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         20128
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1126P)²+10.4779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13683
_reflns_number_total             20128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_3
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518006
_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 0.43728(4) 0.22277(4) 0.33468(3) 0.01294(13) Uani 1 1 d . . . . .
N1 N 0.3471(2) 0.0948(2) 0.43148(17) 0.0156(6) Uani 1 1 d . . . . .
N2 N 0.3923(2) 0.0170(2) 0.36858(18) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.4360(2) 0.2643(2) 0.47486(17) 0.0140(6) Uani 1 1 d . . . . .
N4 N 0.5740(2) 0.3664(2) 0.46108(17) 0.0135(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2020(2) 0.39475(17) 0.0155(6) Uani 1 1 d . . . . .
N6 N 0.2380(2) 0.2352(2) 0.29118(17) 0.0168(6) Uani 1 1 d . . . . .
N7 N 0.6269(3) 0.2173(3) 0.32740(19) 0.0213(7) Uani 1 1 d . . . . .
N8 N 0.3637(3) 0.1229(3) 0.19125(18) 0.0213(7) Uani 1 1 d . . . . .
N9 N 0.5043(3) 0.4032(2) 0.26784(19) 0.0207(7) Uani 1 1 d . . . . .
B1 B 0.3339(3) 0.1809(3) 0.4584(2) 0.0163(8) Uani 1 1 d . . . . .
C1 C 0.3923(3) 0.1029(3) 0.3801(2) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.3161(3) 0.0039(3) 0.4494(2) 0.0182(8) Uani 1 1 d . . . . .
H2 H 0.280153 -0.019726 0.482757 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3451(3) -0.0454(3) 0.4120(2) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.3348(3) -0.1447(3) 0.4178(2) 0.0214(8) Uani 1 1 d . . . . .
H4 H 0.353249 -0.165081 0.378091 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4020(3) -0.1495(3) 0.4827(2) 0.0280(10) Uani 1 1 d . . . . .
H5A H 0.468261 -0.101999 0.485461 0.042 Uiso 1 1 calc R U . . .
H5B H 0.401137 -0.212238 0.482349 0.042 Uiso 1 1 calc R U . . .
H5C H 0.379962 -0.137253 0.522072 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2290(4) -0.2115(3) 0.4156(3) 0.0377(13) Uani 1 1 d . . . . .
H6A H 0.187222 -0.210941 0.372098 0.057 Uiso 1 1 calc R U . . .
H6B H 0.208746 -0.190716 0.452920 0.057 Uiso 1 1 calc R U . . .
H6C H 0.223333 -0.275549 0.420335 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4311(3) -0.0080(3) 0.3150(2) 0.0197(8) Uani 1 1 d . . . . .
H7 H 0.458702 0.049874 0.291846 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5151(3) -0.0335(3) 0.3447(3) 0.0289(10) Uani 1 1 d . . . . .
H8A H 0.561933 0.015219 0.381181 0.043 Uiso 1 1 calc R U . . .
H8B H 0.547168 -0.037646 0.308882 0.043 Uiso 1 1 calc R U . . .
H8C H 0.489936 -0.094277 0.362927 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3505(4) -0.0834(3) 0.2608(2) 0.0296(10) Uani 1 1 d . . . . .
H9A H 0.317035 -0.053912 0.229246 0.044 Uiso 1 1 calc R U . . .
H9B H 0.304070 -0.130047 0.282711 0.044 Uiso 1 1 calc R U . . .
H9C H 0.378793 -0.114532 0.235768 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4894(3) 0.2918(3) 0.4283(2) 0.0139(7) Uani 1 1 d . . . . .
C11 C 0.4858(3) 0.3199(3) 0.5361(2) 0.0168(7) Uani 1 1 d . . . . .
H11 H 0.462966 0.313842 0.576479 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5730(3) 0.3845(3) 0.5287(2) 0.0161(7) Uani 1 1 d . . . . .
C13 C 0.6506(3) 0.4619(3) 0.5816(2) 0.0190(8) Uani 1 1 d . . . . .
H13 H 0.710581 0.489980 0.563902 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6745(4) 0.4207(3) 0.6472(2) 0.0266(10) Uani 1 1 d . . . . .
H14A H 0.697152 0.373223 0.638025 0.040 Uiso 1 1 calc R U . . .
H14B H 0.616109 0.391329 0.664867 0.040 Uiso 1 1 calc R U . . .
H14C H 0.725414 0.471069 0.680986 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6196(4) 0.5397(3) 0.5941(2) 0.0264(10) Uani 1 1 d . . . . .
H15A H 0.598910 0.560532 0.550532 0.040 Uiso 1 1 calc R U . . .
H15B H 0.674453 0.592986 0.623178 0.040 Uiso 1 1 calc R U . . .
H15C H 0.565588 0.515603 0.616474 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6559(3) 0.4177(3) 0.4300(2) 0.0173(8) Uani 1 1 d . . . . .
H16 H 0.634921 0.389960 0.381505 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6767(3) 0.5214(3) 0.4290(2) 0.0252(9) Uani 1 1 d . . . . .
H17A H 0.615336 0.527269 0.416177 0.038 Uiso 1 1 calc R U . . .
H17B H 0.715412 0.548489 0.395789 0.038 Uiso 1 1 calc R U . . .
H17C H 0.712878 0.555153 0.474185 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7445(3) 0.4014(3) 0.4621(2) 0.0235(9) Uani 1 1 d . . . . .
H18A H 0.726508 0.333618 0.459897 0.035 Uiso 1 1 calc R U . . .
H18B H 0.768761 0.428895 0.509746 0.035 Uiso 1 1 calc R U . . .
H18C H 0.795211 0.431244 0.437456 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3091(3) 0.2228(3) 0.3380(2) 0.0150(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1994(3) 0.3820(2) 0.0189(8) Uani 1 1 d . . . . .
H20 H 0.142228 0.185408 0.413540 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1579(3) 0.2195(3) 0.3189(2) 0.0196(8) Uani 1 1 d . . . . .
C22 C 0.0656(3) 0.2288(3) 0.2857(2) 0.0272(9) Uani 1 1 d . . . . .
H22 H 0.068287 0.244541 0.238215 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0596(5) 0.3087(5) 0.3248(3) 0.0552(18) Uani 1 1 d . . . . .
H23A H 0.117906 0.367048 0.326646 0.083 Uiso 1 1 calc R U . . .
H23B H 0.055063 0.293420 0.371071 0.083 Uiso 1 1 calc R U . . .
H23C H 0.002017 0.316960 0.301771 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0224(4) 0.1363(5) 0.2824(4) 0.0537(17) Uani 1 1 d . . . . .
H24A H -0.016546 0.086521 0.256823 0.081 Uiso 1 1 calc R U . . .
H24B H -0.081325 0.142564 0.259722 0.081 Uiso 1 1 calc R U . . .
H24C H -0.026285 0.120050 0.328623 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2437(3) 0.2576(3) 0.2221(2) 0.0200(8) Uani 1 1 d . . . . .
H25 H 0.307920 0.262320 0.217190 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1665(3) 0.1772(3) 0.1694(2) 0.0265(10) Uani 1 1 d . . . . .
H26A H 0.179141 0.121170 0.173933 0.040 Uiso 1 1 calc R U . . .
H26B H 0.168998 0.196211 0.123650 0.040 Uiso 1 1 calc R U . . .
H26C H 0.102124 0.162955 0.176910 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2443(3) 0.3533(3) 0.2100(2) 0.0258(9) Uani 1 1 d . . . . .
H27A H 0.299996 0.402248 0.241915 0.039 Uiso 1 1 calc R U . . .
H27B H 0.184105 0.353530 0.216873 0.039 Uiso 1 1 calc R U . . .
H27C H 0.249300 0.365619 0.163281 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2918(3) 0.1706(3) 0.5255(2) 0.0188(8) Uani 1 1 d . . . . .
C29 C 0.3111(3) 0.1185(3) 0.5772(2) 0.0238(9) Uani 1 1 d . . . . .
H29 H 0.343361 0.080922 0.569687 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2858(4) 0.1183(4) 0.6389(2) 0.0312(10) Uani 1 1 d . . . . .
H30 H 0.299461 0.080252 0.671890 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2406(4) 0.1739(4) 0.6519(3) 0.0309(10) Uani 1 1 d . . . . .
H31A H 0.222025 0.173639 0.693632 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2228(3) 0.2300(3) 0.6032(2) 0.0274(9) Uani 1 1 d . . . . .
H32 H 0.193257 0.269666 0.611969 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2482(3) 0.2280(3) 0.5420(2) 0.0222(8) Uani 1 1 d . . . . .
H33A H 0.235657 0.267148 0.509490 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5555(3) 0.2191(3) 0.3329(2) 0.0174(7) Uani 1 1 d . . . . .
C35 C 0.7157(3) 0.2213(3) 0.3103(2) 0.0267(9) Uani 1 1 d . . . . .
C36 C 0.7720(4) 0.1936(4) 0.3711(3) 0.0387(12) Uani 1 1 d . . . . .
H36A H 0.790199 0.238570 0.411092 0.058 Uiso 1 1 calc R U . . .
H36B H 0.830791 0.194121 0.360634 0.058 Uiso 1 1 calc R U . . .
H36C H 0.731169 0.130234 0.380530 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7739(4) 0.3214(4) 0.2955(3) 0.0354(11) Uani 1 1 d . . . . .
H37A H 0.791606 0.365342 0.336074 0.053 Uiso 1 1 calc R U . . .
H37B H 0.734457 0.337607 0.257784 0.053 Uiso 1 1 calc R U . . .
H37C H 0.832887 0.325642 0.283260 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6853(4) 0.1517(4) 0.2473(3) 0.0361(12) Uani 1 1 d . . . . .
H38A H 0.650456 0.171322 0.208795 0.054 Uiso 1 1 calc R U . . .
H38B H 0.642816 0.088690 0.256104 0.054 Uiso 1 1 calc R U . . .
H38C H 0.743192 0.150561 0.236450 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3874(3) 0.1573(3) 0.2469(2) 0.0174(7) Uani 1 1 d . . . . .
C40 C 0.3493(4) 0.0882(3) 0.1202(2) 0.0252(9) Uani 1 1 d . . . . .
C41 C 0.2505(4) 0.0045(4) 0.0979(3) 0.0367(12) Uani 1 1 d . . . . .
H41A H 0.247325 -0.044889 0.127722 0.055 Uiso 1 1 calc R U . . .
H41B H 0.241063 -0.019979 0.050930 0.055 Uiso 1 1 calc R U . . .
H41C H 0.199522 0.024582 0.100582 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4316(4) 0.0603(4) 0.1180(3) 0.0320(11) Uani 1 1 d . . . . .
H42A H 0.493945 0.115957 0.131663 0.048 Uiso 1 1 calc R U . . .
H42B H 0.423209 0.034303 0.071683 0.048 Uiso 1 1 calc R U . . .
H42C H 0.430394 0.012792 0.149233 0.048 Uiso 1 1 calc R U . . .
C43 C 0.3564(4) 0.1697(4) 0.0781(3) 0.0342(11) Uani 1 1 d . . . . .
H43A H 0.421846 0.220935 0.092469 0.051 Uiso 1 1 calc R U . . .
H43B H 0.308721 0.192309 0.084895 0.051 Uiso 1 1 calc R U . . .
H43C H 0.343232 0.148142 0.029917 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4772(3) 0.3355(3) 0.2947(2) 0.0169(7) Uani 1 1 d . . . . .
C45 C 0.5407(3) 0.4801(3) 0.2259(2) 0.0240(9) Uani 1 1 d . . . . .
C46 C 0.5259(4) 0.5628(3) 0.2528(3) 0.0355(11) Uani 1 1 d . . . . .
H46A H 0.456540 0.543806 0.248956 0.053 Uiso 1 1 calc R U . . .
H46B H 0.550620 0.615668 0.226173 0.053 Uiso 1 1 calc R U . . .
H46C H 0.561093 0.582091 0.300622 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4829(4) 0.4443(4) 0.1531(2) 0.0318(10) Uani 1 1 d . . . . .
H47A H 0.414244 0.427781 0.150379 0.048 Uiso 1 1 calc R U . . .
H47B H 0.490034 0.388505 0.138371 0.048 Uiso 1 1 calc R U . . .
H47C H 0.507172 0.493585 0.123650 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6473(4) 0.5063(4) 0.2323(3) 0.0350(11) Uani 1 1 d . . . . .
H48A H 0.654755 0.453502 0.212261 0.052 Uiso 1 1 calc R U . . .
H48B H 0.681521 0.520856 0.280464 0.052 Uiso 1 1 calc R U . . .
H48C H 0.674820 0.561663 0.208404 0.052 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25931(3) 0.64712(3) 0.03002(2) 0.01904(11) Uani 1 1 d . . . . .
P1 P 0.3277(4) 0.6768(4) -0.0576(3) 0.0219(8) Uani 0.388(8) 1 d . . P A 1
N14 N 0.373(2) 0.697(2) -0.1179(13) 0.0267(7) Uani 0.388(8) 1 d . . P A 1
N14D N 0.3135(10) 0.6681(9) -0.0422(6) 0.0219(8) Uani 0.612(8) 1 d . . P A 2
P1D P 0.3632(4) 0.6879(4) -0.1065(2) 0.0267(7) Uani 0.612(8) 1 d . . P A 2
Si1 Si 0.22239(10) 0.43622(9) -0.03642(7) 0.0268(3) Uani 1 1 d . . . . .
Si2 Si 0.49358(9) 0.78100(9) 0.10017(6) 0.0228(3) Uani 1 1 d . . . . .
Si3 Si 0.15620(9) 0.76452(9) -0.06686(7) 0.0246(3) Uani 1 1 d . . . . .
N10 N 0.1877(3) 0.6171(2) 0.11843(19) 0.0201(7) Uani 1 1 d . . . . .
N11 N 0.2028(3) 0.5047(3) 0.0207(2) 0.0260(8) Uani 1 1 d . . . . .
N12 N 0.3763(3) 0.7147(3) 0.10818(19) 0.0230(7) Uani 1 1 d . . . . .
N13 N 0.1673(3) 0.7084(3) 0.0054(2) 0.0247(8) Uani 1 1 d . . . . .
C49 C 0.1343(3) 0.4589(3) 0.0632(2) 0.0247(9) Uani 1 1 d . . . . .
H49A H 0.131714 0.395845 0.070861 0.030 Uiso 1 1 calc R U . . .
H49B H 0.068450 0.450778 0.039583 0.030 Uiso 1 1 calc R U . . .
C50 C 0.1661(4) 0.5185(3) 0.1314(2) 0.0283(10) Uani 1 1 d . . . . .
H50A H 0.113715 0.494556 0.156124 0.034 Uiso 1 1 calc R U . . .
H50B H 0.224568 0.515184 0.159699 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3590(3) 0.6974(3) 0.1763(2) 0.0246(9) Uani 1 1 d . . . . .
H51A H 0.406925 0.751443 0.209585 0.030 Uiso 1 1 calc R U . . .
H51B H 0.367711 0.640474 0.189772 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2570(4) 0.6836(3) 0.1774(2) 0.0289(10) Uani 1 1 d . . . . .
H52A H 0.241077 0.658493 0.220034 0.035 Uiso 1 1 calc R U . . .
H52B H 0.252812 0.744767 0.175389 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1175(4) 0.7154(3) 0.0575(2) 0.0273(9) Uani 1 1 d . . . . .
H53A H 0.055149 0.717094 0.035591 0.033 Uiso 1 1 calc R U . . .
H53B H 0.158005 0.774474 0.088147 0.033 Uiso 1 1 calc R U . . .
C54 C 0.0983(4) 0.6306(4) 0.0989(3) 0.0299(10) Uani 1 1 d . . . . .
H54A H 0.078286 0.642116 0.140107 0.036 Uiso 1 1 calc R U . . .
H54B H 0.045290 0.573283 0.071342 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3535(4) 0.4723(4) -0.0303(3) 0.0334(11) Uani 1 1 d . . . . .
H55A H 0.381433 0.534119 -0.046736 0.050 Uiso 1 1 calc R U . . .
H55B H 0.361380 0.425887 -0.058213 0.050 Uiso 1 1 calc R U . . .
H55C H 0.386831 0.475775 0.017130 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1738(5) 0.3104(4) -0.0163(4) 0.0477(15) Uani 1 1 d . . . . .
H56A H 0.205169 0.307831 0.030572 0.072 Uiso 1 1 calc R U . . .
H56B H 0.187553 0.272444 -0.047577 0.072 Uiso 1 1 calc R U . . .
H56C H 0.103533 0.285578 -0.021301 0.072 Uiso 1 1 calc R U . . .
C57 C 0.1617(4) 0.4366(4) -0.1261(3) 0.0400(12) Uani 1 1 d . . . . .
H57A H 0.191666 0.499749 -0.140088 0.060 Uiso 1 1 calc R U . . .
H57B H 0.092534 0.418769 -0.129695 0.060 Uiso 1 1 calc R U . . .
H57C H 0.168785 0.391366 -0.155629 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5480(4) 0.7074(4) 0.0698(3) 0.0327(11) Uani 1 1 d . . . . .
H58A H 0.514118 0.680690 0.022631 0.049 Uiso 1 1 calc R U . . .
H58B H 0.541830 0.656299 0.098494 0.049 Uiso 1 1 calc R U . . .
H58C H 0.616876 0.746438 0.072181 0.049 Uiso 1 1 calc R U . . .
C59 C 0.5017(4) 0.8758(3) 0.0452(3) 0.0303(10) Uani 1 1 d . . . . .
H59A H 0.470550 0.848196 -0.002082 0.045 Uiso 1 1 calc R U . . .
H59B H 0.570113 0.918084 0.048916 0.045 Uiso 1 1 calc R U . . .
H59C H 0.468814 0.911406 0.059622 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5743(4) 0.8423(4) 0.1857(3) 0.0394(12) Uani 1 1 d . . . . .
H60A H 0.550935 0.885172 0.202933 0.059 Uiso 1 1 calc R U . . .
H60B H 0.640917 0.878367 0.181165 0.059 Uiso 1 1 calc R U . . .
H60C H 0.573072 0.795437 0.217469 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1107(4) 0.6805(4) -0.1456(3) 0.0366(12) Uani 1 1 d . . . . .
H61A H 0.157534 0.654707 -0.148076 0.055 Uiso 1 1 calc R U . . .
H61B H 0.102609 0.713619 -0.185559 0.055 Uiso 1 1 calc R U . . .
H61C H 0.048073 0.629048 -0.144547 0.055 Uiso 1 1 calc R U . . .
C62 C 0.0636(4) 0.8130(4) -0.0682(3) 0.0361(12) Uani 1 1 d . . . . .
H62A H -0.000180 0.760905 -0.070969 0.054 Uiso 1 1 calc R U . . .
H62B H 0.060327 0.847828 -0.107839 0.054 Uiso 1 1 calc R U . . .
H62C H 0.082549 0.855306 -0.026605 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2708(4) 0.8680(3) -0.0719(3) 0.0287(10) Uani 1 1 d . . . . .
H63A H 0.320079 0.846315 -0.076208 0.043 Uiso 1 1 calc R U . . .
H63B H 0.294512 0.911980 -0.030470 0.043 Uiso 1 1 calc R U . . .
H63C H 0.257763 0.899965 -0.111490 0.043 Uiso 1 1 calc R U . . .
C1S C 0.041(3) -0.1415(18) 0.4735(13) 0.176(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.040967 -0.201700 0.485993 0.265 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.009254 -0.152569 0.431932 0.265 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.104854 -0.100593 0.465483 0.265 Uiso 0.5 1 calc R U P B -1
C2S C 0.0218(15) -0.0939(12) 0.5311(10) 0.108(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.041692 -0.136434 0.539535 0.130 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.072294 -0.084513 0.573049 0.130 Uiso 0.5 1 calc R U P B -1
C3S C 0.0209(15) -0.0037(13) 0.5174(10) 0.104(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.002117 -0.006647 0.467564 0.125 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.089192 0.044186 0.529793 0.125 Uiso 0.5 1 calc R U P B -1
C4S C -0.0353(17) 0.0327(15) 0.5491(10) 0.108(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.005476 0.070015 0.593042 0.130 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.092271 -0.020612 0.558159 0.130 Uiso 0.5 1 calc R U P B -1
C5S C -0.070(2) 0.095(2) 0.5028(16) 0.176(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.106838 0.118315 0.524942 0.265 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.013126 0.148193 0.494330 0.265 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.110754 0.057677 0.459490 0.265 Uiso 0.5 1 calc R U P B -1
C6S C 0.0638(14) 0.8564(17) 0.2504(11) 0.124(4) Uani 0.481(7) 1 d D U P C 1
H6S1 H 0.075603 0.834038 0.294914 0.186 Uiso 0.481(7) 1 calc R U P C 1
H6S2 H 0.059316 0.810846 0.214890 0.186 Uiso 0.481(7) 1 calc R U P C 1
H6S3 H 0.117490 0.917465 0.249422 0.186 Uiso 0.481(7) 1 calc R U P C 1
C7S C -0.0301(14) 0.8670(17) 0.2379(9) 0.122(3) Uani 0.481(7) 1 d D U P C 1
H7S1 H -0.025757 0.912206 0.274281 0.147 Uiso 0.481(7) 1 calc R U P C 1
H7S2 H -0.083965 0.805524 0.239727 0.147 Uiso 0.481(7) 1 calc R U P C 1
C8S C -0.0519(11) 0.9015(15) 0.1697(9) 0.115(4) Uani 0.481(7) 1 d D U P C 1
H8S1 H -0.044035 0.863422 0.134139 0.138 Uiso 0.481(7) 1 calc R U P C 1
H8S2 H -0.005017 0.967847 0.170804 0.138 Uiso 0.481(7) 1 calc R U P C 1
C9S C -0.1544(11) 0.8944(16) 0.1519(10) 0.126(5) Uani 0.481(7) 1 d D U P C 1
H9S1 H -0.201111 0.827393 0.147776 0.151 Uiso 0.481(7) 1 calc R U P C 1
H9S2 H -0.163431 0.928502 0.189235 0.151 Uiso 0.481(7) 1 calc R U P C 1
C10S C -0.1758(16) 0.934(2) 0.0872(12) 0.162(9) Uani 0.481(7) 1 d D U P C 1
H10A H -0.242531 0.927917 0.077851 0.243 Uiso 0.481(7) 1 calc R U P C 1
H10B H -0.130605 1.000764 0.091288 0.243 Uiso 0.481(7) 1 calc R U P C 1
H10C H -0.168286 0.899652 0.049827 0.243 Uiso 0.481(7) 1 calc R U P C 1
O6D O 0.1234(7) 0.9569(7) 0.2868(5) 0.063(2) Uani 0.519(7) 1 d D U P C 2
C7D C 0.1202(10) 0.9349(9) 0.2196(6) 0.080(3) Uani 0.519(7) 1 d D U P C 2
H7D1 H 0.181840 0.932155 0.217454 0.097 Uiso 0.519(7) 1 calc R U P C 2
H7D2 H 0.115400 0.986119 0.193234 0.097 Uiso 0.519(7) 1 calc R U P C 2
C8D C 0.0378(13) 0.8438(13) 0.1867(10) 0.116(4) Uani 0.519(7) 1 d D U P C 2
H8D1 H 0.059989 0.793614 0.183728 0.139 Uiso 0.519(7) 1 calc R U P C 2
H8D2 H 0.005809 0.850459 0.140573 0.139 Uiso 0.519(7) 1 calc R U P C 2
C9D C -0.0293(13) 0.8232(16) 0.2338(10) 0.122(3) Uani 0.519(7) 1 d D U P C 2
H9D1 H -0.051485 0.757127 0.244416 0.147 Uiso 0.519(7) 1 calc R U P C 2
H9D2 H -0.086607 0.834792 0.213725 0.147 Uiso 0.519(7) 1 calc R U P C 2
C10D C 0.0325(10) 0.8909(12) 0.2965(9) 0.099(4) Uani 0.519(7) 1 d D U P C 2
H10D H -0.003111 0.925393 0.309423 0.119 Uiso 0.519(7) 1 calc R U P C 2
H10E H 0.044149 0.854801 0.334505 0.119 Uiso 0.519(7) 1 calc R U P C 2
C11S C 0.9346(16) 0.6545(17) 0.4751(10) 0.089(2) Uani 0.399(6) 1 d D U P D 1
H11B H 0.973425 0.716694 0.501046 0.133 Uiso 0.399(6) 1 calc R U P D 1
H11C H 0.865464 0.637768 0.470463 0.133 Uiso 0.399(6) 1 calc R U P D 1
H11D H 0.951508 0.607580 0.498896 0.133 Uiso 0.399(6) 1 calc R U P D 1
C12S C 0.9529(14) 0.6566(13) 0.4131(9) 0.089(2) Uani 0.399(6) 1 d D U P D 1
H12A H 0.937218 0.705407 0.390039 0.106 Uiso 0.399(6) 1 calc R U P D 1
H12B H 1.023142 0.675261 0.418432 0.106 Uiso 0.399(6) 1 calc R U P D 1
C13S C 0.9037(12) 0.5755(13) 0.3739(8) 0.089(2) Uani 0.399(6) 1 d D U P D 1
H13B H 0.834327 0.551121 0.374772 0.106 Uiso 0.399(6) 1 calc R U P D 1
H13C H 0.927670 0.529329 0.392620 0.106 Uiso 0.399(6) 1 calc R U P D 1
C14S C 0.9111(10) 0.5825(11) 0.3094(7) 0.064(2) Uani 0.399(6) 1 d D U P D 1
H14D H 0.850912 0.535597 0.278663 0.077 Uiso 0.399(6) 1 calc R U P D 1
H14E H 0.919782 0.646064 0.297369 0.077 Uiso 0.399(6) 1 calc R U P D 1
C15S C 0.9869(15) 0.5676(18) 0.3017(11) 0.075(3) Uani 0.399(6) 1 d D U P D 1
H15D H 0.992147 0.572864 0.254449 0.113 Uiso 0.399(6) 1 calc R U P D 1
H15E H 1.046415 0.614661 0.331894 0.113 Uiso 0.399(6) 1 calc R U P D 1
H15F H 0.977701 0.504443 0.313230 0.113 Uiso 0.399(6) 1 calc R U P D 1
C11D C 0.9831(11) 0.6679(11) 0.4950(8) 0.089(2) Uani 0.601(6) 1 d D U P D 2
H11E H 1.004824 0.668446 0.544138 0.133 Uiso 0.601(6) 1 calc R U P D 2
H11F H 1.015177 0.731533 0.482166 0.133 Uiso 0.601(6) 1 calc R U P D 2
H11G H 0.912629 0.647000 0.482576 0.133 Uiso 0.601(6) 1 calc R U P D 2
C12D C 1.0064(10) 0.6082(9) 0.4618(6) 0.089(2) Uani 0.601(6) 1 d D U P D 2
H12C H 1.077363 0.630180 0.478767 0.106 Uiso 0.601(6) 1 calc R U P D 2
H12D H 0.975946 0.546581 0.479172 0.106 Uiso 0.601(6) 1 calc R U P D 2
C13D C 0.9886(10) 0.5893(11) 0.3952(6) 0.089(2) Uani 0.601(6) 1 d D U P D 2
H13D H 1.012564 0.650766 0.376619 0.106 Uiso 0.601(6) 1 calc R U P D 2
H13E H 0.917051 0.559639 0.378248 0.106 Uiso 0.601(6) 1 calc R U P D 2
C14D C 1.0219(7) 0.5356(7) 0.3658(5) 0.064(2) Uani 0.601(6) 1 d D U P D 2
H14F H 0.985613 0.469358 0.373680 0.077 Uiso 0.601(6) 1 calc R U P D 2
H14G H 1.090950 0.555207 0.389038 0.077 Uiso 0.601(6) 1 calc R U P D 2
C15D C 1.0153(11) 0.5388(11) 0.2971(6) 0.075(3) Uani 0.601(6) 1 d D U P D 2
H15G H 1.041275 0.497647 0.280901 0.113 Uiso 0.601(6) 1 calc R U P D 2
H15H H 0.947091 0.517507 0.273056 0.113 Uiso 0.601(6) 1 calc R U P D 2
H15I H 1.052732 0.603604 0.288459 0.113 Uiso 0.601(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 89.11(17) . . ?
C44 Fe1 C39 88.41(17) . . ?
C34 Fe1 C39 87.61(17) . . ?
C44 Fe1 C10 91.87(17) . . ?
C34 Fe1 C10 92.75(17) . . ?
C39 Fe1 C10 179.55(18) . . ?
C44 Fe1 C19 92.74(17) . . ?
C34 Fe1 C19 178.15(17) . . ?
C39 Fe1 C19 92.46(17) . . ?
C10 Fe1 C19 87.17(16) . . ?
C44 Fe1 C1 177.97(17) . . ?
C34 Fe1 C1 92.41(17) . . ?
C39 Fe1 C1 93.01(16) . . ?
C10 Fe1 C1 86.71(15) . . ?
C19 Fe1 C1 85.74(16) . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 B1 119.5(3) . . ?
C2 N1 B1 130.7(3) . . ?
C1 N2 C3 110.7(3) . . ?
C1 N2 C7 124.4(3) . . ?
C3 N2 C7 124.8(3) . . ?
C10 N3 C11 110.4(3) . . ?
C10 N3 B1 122.2(3) . . ?
C11 N3 B1 127.4(3) . . ?
C10 N4 C12 110.5(3) . . ?
C10 N4 C16 124.6(3) . . ?
C12 N4 C16 124.9(3) . . ?
C19 N5 C20 109.3(3) . . ?
C19 N5 B1 119.7(3) . . ?
C20 N5 B1 130.9(4) . . ?
C19 N6 C21 110.1(3) . . ?
C19 N6 C25 124.8(3) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 171.0(4) . . ?
C39 N8 C40 171.1(4) . . ?
C44 N9 C45 171.2(4) . . ?
N3 B1 N5 106.5(3) . . ?
N3 B1 N1 105.8(3) . . ?
N5 B1 N1 103.4(3) . . ?
N3 B1 C28 108.0(3) . . ?
N5 B1 C28 115.5(3) . . ?
N1 B1 C28 116.8(3) . . ?
N1 C1 N2 105.2(3) . . ?
N1 C1 Fe1 121.1(3) . . ?
N2 C1 Fe1 133.6(3) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.3(3) . . ?
C2 C3 C4 127.8(4) . . ?
N2 C3 C4 126.9(4) . . ?
C3 C4 C5 110.8(4) . . ?
C3 C4 C6 110.1(4) . . ?
C5 C4 C6 110.5(4) . . ?
C3 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C6 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 C9 111.4(4) . . ?
N2 C7 C8 111.7(4) . . ?
C9 C7 C8 113.4(4) . . ?
N2 C7 H7 106.6 . . ?
C9 C7 H7 106.6 . . ?
C8 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 105.4(3) . . ?
N3 C10 Fe1 119.7(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.3(4) . . ?
C12 C11 H11 125.8 . . ?
N3 C11 H11 125.8 . . ?
C11 C12 N4 105.3(3) . . ?
C11 C12 C13 127.2(4) . . ?
N4 C12 C13 127.5(4) . . ?
C12 C13 C15 111.1(3) . . ?
C12 C13 C14 110.0(3) . . ?
C15 C13 C14 111.4(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 111.6(3) . . ?
C18 C16 C17 113.7(4) . . ?
N4 C16 H16 106.5 . . ?
C18 C16 H16 106.5 . . ?
C17 C16 H16 106.5 . . ?
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 105.1(3) . . ?
N5 C19 Fe1 120.9(3) . . ?
N6 C19 Fe1 133.9(3) . . ?
C21 C20 N5 110.1(4) . . ?
C21 C20 H20 125.0 . . ?
N5 C20 H20 125.0 . . ?
C20 C21 N6 105.3(4) . . ?
C20 C21 C22 127.1(4) . . ?
N6 C21 C22 127.5(4) . . ?
C24 C22 C21 110.2(4) . . ?
C24 C22 C23 111.5(5) . . ?
C21 C22 C23 109.5(4) . . ?
C24 C22 H22 108.5 . . ?
C21 C22 H22 108.5 . . ?
C23 C22 H22 108.5 . . ?
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(4) . . ?
N6 C25 C26 111.4(4) . . ?
C27 C25 C26 113.7(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 114.5(4) . . ?
C29 C28 B1 123.1(4) . . ?
C33 C28 B1 121.4(4) . . ?
C30 C29 C28 123.8(4) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.2(4) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 123.1(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.6(4) . . ?
N7 C35 C37 107.9(4) . . ?
N7 C35 C38 108.0(4) . . ?
C37 C35 C38 110.4(4) . . ?
N7 C35 C36 107.8(4) . . ?
C37 C35 C36 111.8(4) . . ?
C38 C35 C36 110.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.0(4) . . ?
N8 C40 C41 109.0(4) . . ?
N8 C40 C43 107.0(4) . . ?
C41 C40 C43 111.8(4) . . ?
N8 C40 C42 106.8(4) . . ?
C41 C40 C42 111.6(4) . . ?
C43 C40 C42 110.4(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 176.1(4) . . ?
N9 C45 C48 108.0(4) . . ?
N9 C45 C47 107.6(4) . . ?
C48 C45 C47 111.1(4) . . ?
N9 C45 C46 107.7(4) . . ?
C48 C45 C46 110.9(4) . . ?
C47 C45 C46 111.3(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 N13 100.2(4) . . ?
N14D Mo1 N12 101.9(5) . . ?
N13 Mo1 N12 116.33(15) . . ?
N14D Mo1 N11 99.0(4) . . ?
N13 Mo1 N11 118.22(16) . . ?
N12 Mo1 N11 115.93(16) . . ?
N13 Mo1 P1 99.72(19) . . ?
N12 Mo1 P1 100.97(19) . . ?
N11 Mo1 P1 100.45(19) . . ?
N14D Mo1 N10 178.3(5) . . ?
N13 Mo1 N10 79.51(14) . . ?
N12 Mo1 N10 79.69(14) . . ?
N11 Mo1 N10 79.67(14) . . ?
P1 Mo1 N10 179.17(18) . . ?
N14 P1 Mo1 179.3(12) . . ?
P1D N14D Mo1 179.4(11) . . ?
N11 Si1 C55 112.3(2) . . ?
N11 Si1 C57 112.8(2) . . ?
C55 Si1 C57 108.8(3) . . ?
N11 Si1 C56 109.8(2) . . ?
C55 Si1 C56 105.2(3) . . ?
C57 Si1 C56 107.5(3) . . ?
N12 Si2 C59 112.6(2) . . ?
N12 Si2 C58 112.5(2) . . ?
C59 Si2 C58 110.1(2) . . ?
N12 Si2 C60 109.7(2) . . ?
C59 Si2 C60 105.5(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 109.7(2) . . ?
C61 Si3 C62 106.2(3) . . ?
C63 Si3 C62 105.6(2) . . ?
C54 N10 C52 111.7(4) . . ?
C54 N10 C50 111.1(4) . . ?
C52 N10 C50 111.1(4) . . ?
C54 N10 Mo1 107.7(3) . . ?
C52 N10 Mo1 107.4(3) . . ?
C50 N10 Mo1 107.6(3) . . ?
C49 N11 Si1 119.5(3) . . ?
C49 N11 Mo1 115.2(3) . . ?
Si1 N11 Mo1 125.1(2) . . ?
C51 N12 Si2 119.1(3) . . ?
C51 N12 Mo1 115.4(3) . . ?
Si2 N12 Mo1 125.2(2) . . ?
C53 N13 Si3 119.1(3) . . ?
C53 N13 Mo1 116.1(3) . . ?
Si3 N13 Mo1 124.3(2) . . ?
N11 C49 C50 110.2(4) . . ?
N11 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N11 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N10 C50 C49 108.4(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 110.6(4) . . ?
N12 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 109.0(4) . . ?
N10 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
N10 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
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 108.7(4) . . ?
N10 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
N10 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.3 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 113.7(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 121.3(11) . . ?
C2S C3S H3S1 107.0 . . ?
C4S C3S H3S1 107.0 . . ?
C2S C3S H3S2 107.0 . . ?
C4S C3S H3S2 107.0 . . ?
H3S1 C3S H3S2 106.7 . . ?
C3S C4S C5S 110.9(9) . . ?
C3S C4S H4S1 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 108.0 . . ?
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 . . ?
C6S C7S C8S 111.7(9) . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
C8S 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 112.5(9) . . ?
C10S C9S H9S1 109.1 . . ?
C8S C9S H9S1 109.1 . . ?
C10S C9S H9S2 109.1 . . ?
C8S C9S H9S2 109.1 . . ?
H9S1 C9S H9S2 107.8 . . ?
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 104.2(11) . . ?
O6D C7D C8D 114.3(11) . . ?
O6D C7D H7D1 108.7 . . ?
C8D C7D H7D1 108.7 . . ?
O6D C7D H7D2 108.7 . . ?
C8D C7D H7D2 108.7 . . ?
H7D1 C7D H7D2 107.6 . . ?
C7D C8D C9D 102.9(9) . . ?
C7D C8D H8D1 111.2 . . ?
C9D C8D H8D1 111.2 . . ?
C7D C8D H8D2 111.2 . . ?
C9D C8D H8D2 111.2 . . ?
H8D1 C8D H8D2 109.1 . . ?
C8D C9D C10D 103.6(10) . . ?
C8D C9D H9D1 111.0 . . ?
C10D C9D H9D1 111.0 . . ?
C8D C9D H9D2 111.0 . . ?
C10D C9D H9D2 111.0 . . ?
H9D1 C9D H9D2 109.0 . . ?
O6D C10D C9D 112.5(11) . . ?
O6D C10D H10D 109.1 . . ?
C9D C10D H10D 109.1 . . ?
O6D C10D H10E 109.1 . . ?
C9D C10D H10E 109.1 . . ?
H10D C10D H10E 107.8 . . ?
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 114.1(15) . . ?
C13S C12S H12A 108.7 . . ?
C11S C12S H12A 108.7 . . ?
C13S C12S H12B 108.7 . . ?
C11S C12S H12B 108.7 . . ?
H12A C12S H12B 107.6 . . ?
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 109.7(13) . . ?
C15S C14S H14D 109.7 . . ?
C13S C14S H14D 109.7 . . ?
C15S C14S H14E 109.7 . . ?
C13S C14S H14E 109.7 . . ?
H14D C14S H14E 108.2 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 126.6(12) . . ?
C13D C12D H12C 105.7 . . ?
C11D C12D H12C 105.7 . . ?
C13D C12D H12D 105.7 . . ?
C11D C12D H12D 105.7 . . ?
H12C C12D H12D 106.1 . . ?
C12D C13D C14D 123.1(14) . . ?
C12D C13D H13D 106.5 . . ?
C14D C13D H13D 106.5 . . ?
C12D C13D H13E 106.5 . . ?
C14D C13D H13E 106.5 . . ?
H13D C13D H13E 106.5 . . ?
C13D C14D C15D 116.0(11) . . ?
C13D C14D H14F 108.3 . . ?
C15D C14D H14F 108.3 . . ?
C13D C14D H14G 108.3 . . ?
C15D C14D H14G 108.3 . . ?
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 C34 1.875(4) . ?
Fe1 C39 1.880(4) . ?
Fe1 C10 2.001(4) . ?
Fe1 C19 2.014(4) . ?
Fe1 C1 2.023(4) . ?
N1 C1 1.355(5) . ?
N1 C2 1.383(5) . ?
N1 B1 1.561(5) . ?
N2 C1 1.367(5) . ?
N2 C3 1.402(5) . ?
N2 C7 1.473(5) . ?
N3 C10 1.346(5) . ?
N3 C11 1.381(5) . ?
N3 B1 1.548(5) . ?
N4 C10 1.371(5) . ?
N4 C12 1.401(5) . ?
N4 C16 1.474(5) . ?
N5 C19 1.365(5) . ?
N5 C20 1.376(5) . ?
N5 B1 1.552(6) . ?
N6 C19 1.378(5) . ?
N6 C21 1.409(5) . ?
N6 C25 1.457(5) . ?
N7 C34 1.155(5) . ?
N7 C35 1.473(6) . ?
N8 C39 1.159(5) . ?
N8 C40 1.471(6) . ?
N9 C44 1.157(5) . ?
N9 C45 1.469(5) . ?
B1 C28 1.612(6) . ?
C2 C3 1.343(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.509(5) . ?
C4 C5 1.521(6) . ?
C4 C6 1.535(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 C9 1.528(6) . ?
C7 C8 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 1.358(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.512(5) . ?
C13 C15 1.525(6) . ?
C13 C14 1.528(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.519(6) . ?
C16 C17 1.524(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.333(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.519(6) . ?
C22 C24 1.517(7) . ?
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 1.521(6) . ?
C25 C26 1.531(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 1.393(6) . ?
C28 C33 1.408(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.524(7) . ?
C35 C38 1.528(7) . ?
C35 C36 1.532(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.521(7) . ?
C40 C43 1.523(7) . ?
C40 C42 1.527(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C48 1.513(7) . ?
C45 C47 1.515(7) . ?
C45 C46 1.525(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 1.807(10) . ?
Mo1 N13 2.022(4) . ?
Mo1 N12 2.022(4) . ?
Mo1 N11 2.024(4) . ?
Mo1 P1 2.215(4) . ?
Mo1 N10 2.260(4) . ?
P1 N14 1.51(2) . ?
N14D P1D 1.622(10) . ?
Si1 N11 1.729(4) . ?
Si1 C55 1.855(5) . ?
Si1 C57 1.862(6) . ?
Si1 C56 1.883(6) . ?
Si2 N12 1.732(4) . ?
Si2 C59 1.846(5) . ?
Si2 C58 1.860(5) . ?
Si2 C60 1.883(5) . ?
Si3 N13 1.730(4) . ?
Si3 C61 1.868(5) . ?
Si3 C63 1.874(5) . ?
Si3 C62 1.887(5) . ?
N10 C54 1.469(6) . ?
N10 C52 1.474(6) . ?
N10 C50 1.481(6) . ?
N11 C49 1.471(6) . ?
N12 C51 1.469(6) . ?
N13 C53 1.464(6) . ?
C49 C50 1.525(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.519(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.539(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 1.529(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.451(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.467(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 1.511(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.512(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.517(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.490(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 1.423(8) . ?
C7D C8D 1.493(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.502(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.508(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.343(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.323(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.337(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.334(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.355(9) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.323(9) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.351(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.376(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 -54.1(5) . . . . ?
C11 N3 B1 N5 126.4(4) . . . . ?
C10 N3 B1 N1 55.5(5) . . . . ?
C11 N3 B1 N1 -124.0(4) . . . . ?
C10 N3 B1 C28 -178.7(3) . . . . ?
C11 N3 B1 C28 1.8(5) . . . . ?
C19 N5 B1 N3 52.5(4) . . . . ?
C20 N5 B1 N3 -131.2(4) . . . . ?
C19 N5 B1 N1 -58.8(4) . . . . ?
C20 N5 B1 N1 117.4(4) . . . . ?
C19 N5 B1 C28 172.4(3) . . . . ?
C20 N5 B1 C28 -11.4(6) . . . . ?
C1 N1 B1 N3 -52.4(5) . . . . ?
C2 N1 B1 N3 130.7(4) . . . . ?
C1 N1 B1 N5 59.4(4) . . . . ?
C2 N1 B1 N5 -117.5(4) . . . . ?
C1 N1 B1 C28 -172.6(3) . . . . ?
C2 N1 B1 C28 10.5(6) . . . . ?
C2 N1 C1 N2 -2.5(4) . . . . ?
B1 N1 C1 N2 -180.0(3) . . . . ?
C2 N1 C1 Fe1 174.6(3) . . . . ?
B1 N1 C1 Fe1 -2.9(5) . . . . ?
C3 N2 C1 N1 1.3(4) . . . . ?
C7 N2 C1 N1 177.7(3) . . . . ?
C3 N2 C1 Fe1 -175.3(3) . . . . ?
C7 N2 C1 Fe1 1.1(6) . . . . ?
C1 N1 C2 C3 2.9(5) . . . . ?
B1 N1 C2 C3 -180.0(4) . . . . ?
N1 C2 C3 N2 -2.0(4) . . . . ?
N1 C2 C3 C4 174.8(4) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C7 N2 C3 C2 -176.0(4) . . . . ?
C1 N2 C3 C4 -176.3(4) . . . . ?
C7 N2 C3 C4 7.2(6) . . . . ?
C2 C3 C4 C5 -70.4(6) . . . . ?
N2 C3 C4 C5 105.7(5) . . . . ?
C2 C3 C4 C6 52.2(6) . . . . ?
N2 C3 C4 C6 -131.7(5) . . . . ?
C1 N2 C7 C9 -113.4(4) . . . . ?
C3 N2 C7 C9 62.5(5) . . . . ?
C1 N2 C7 C8 118.6(4) . . . . ?
C3 N2 C7 C8 -65.4(5) . . . . ?
C11 N3 C10 N4 -0.3(4) . . . . ?
B1 N3 C10 N4 -179.9(3) . . . . ?
C11 N3 C10 Fe1 178.8(3) . . . . ?
B1 N3 C10 Fe1 -0.8(5) . . . . ?
C12 N4 C10 N3 0.4(4) . . . . ?
C16 N4 C10 N3 178.3(3) . . . . ?
C12 N4 C10 Fe1 -178.5(3) . . . . ?
C16 N4 C10 Fe1 -0.7(6) . . . . ?
C10 N3 C11 C12 0.1(5) . . . . ?
B1 N3 C11 C12 179.7(4) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
N3 C11 C12 C13 178.0(4) . . . . ?
C10 N4 C12 C11 -0.4(4) . . . . ?
C16 N4 C12 C11 -178.2(3) . . . . ?
C10 N4 C12 C13 -178.2(4) . . . . ?
C16 N4 C12 C13 3.9(6) . . . . ?
C11 C12 C13 C15 -71.9(5) . . . . ?
N4 C12 C13 C15 105.6(5) . . . . ?
C11 C12 C13 C14 51.9(6) . . . . ?
N4 C12 C13 C14 -130.6(4) . . . . ?
C10 N4 C16 C18 -112.3(4) . . . . ?
C12 N4 C16 C18 65.3(5) . . . . ?
C10 N4 C16 C17 119.3(4) . . . . ?
C12 N4 C16 C17 -63.2(5) . . . . ?
C20 N5 C19 N6 1.6(4) . . . . ?
B1 N5 C19 N6 178.6(3) . . . . ?
C20 N5 C19 Fe1 -175.2(3) . . . . ?
B1 N5 C19 Fe1 1.8(5) . . . . ?
C21 N6 C19 N5 -1.5(4) . . . . ?
C25 N6 C19 N5 -179.3(3) . . . . ?
C21 N6 C19 Fe1 174.6(3) . . . . ?
C25 N6 C19 Fe1 -3.1(6) . . . . ?
C19 N5 C20 C21 -1.0(5) . . . . ?
B1 N5 C20 C21 -177.6(4) . . . . ?
N5 C20 C21 N6 0.1(5) . . . . ?
N5 C20 C21 C22 -176.9(4) . . . . ?
C19 N6 C21 C20 0.9(5) . . . . ?
C25 N6 C21 C20 178.6(4) . . . . ?
C19 N6 C21 C22 177.9(4) . . . . ?
C25 N6 C21 C22 -4.4(7) . . . . ?
C20 C21 C22 C24 -61.5(6) . . . . ?
N6 C21 C22 C24 122.1(5) . . . . ?
C20 C21 C22 C23 61.5(7) . . . . ?
N6 C21 C22 C23 -114.9(6) . . . . ?
C19 N6 C25 C27 -116.4(4) . . . . ?
C21 N6 C25 C27 66.2(5) . . . . ?
C19 N6 C25 C26 114.6(4) . . . . ?
C21 N6 C25 C26 -62.8(5) . . . . ?
N3 B1 C28 C29 -86.3(5) . . . . ?
N5 B1 C28 C29 154.6(4) . . . . ?
N1 B1 C28 C29 32.7(6) . . . . ?
N3 B1 C28 C33 81.4(5) . . . . ?
N5 B1 C28 C33 -37.6(5) . . . . ?
N1 B1 C28 C33 -159.5(4) . . . . ?
C33 C28 C29 C30 3.1(7) . . . . ?
B1 C28 C29 C30 171.6(4) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C30 C31 C32 C33 1.5(7) . . . . ?
C31 C32 C33 C28 0.3(7) . . . . ?
C29 C28 C33 C32 -2.5(6) . . . . ?
B1 C28 C33 C32 -171.3(4) . . . . ?
C55 Si1 N11 C49 -131.7(4) . . . . ?
C57 Si1 N11 C49 104.9(4) . . . . ?
C56 Si1 N11 C49 -15.0(5) . . . . ?
C55 Si1 N11 Mo1 53.4(3) . . . . ?
C57 Si1 N11 Mo1 -70.0(3) . . . . ?
C56 Si1 N11 Mo1 170.1(3) . . . . ?
C59 Si2 N12 C51 -130.2(3) . . . . ?
C58 Si2 N12 C51 104.7(4) . . . . ?
C60 Si2 N12 C51 -13.1(4) . . . . ?
C59 Si2 N12 Mo1 55.8(3) . . . . ?
C58 Si2 N12 Mo1 -69.3(3) . . . . ?
C60 Si2 N12 Mo1 172.9(3) . . . . ?
C61 Si3 N13 C53 -124.9(4) . . . . ?
C63 Si3 N13 C53 110.5(4) . . . . ?
C62 Si3 N13 C53 -7.6(4) . . . . ?
C61 Si3 N13 Mo1 63.7(3) . . . . ?
C63 Si3 N13 Mo1 -60.9(3) . . . . ?
C62 Si3 N13 Mo1 -179.0(3) . . . . ?
Si1 N11 C49 C50 148.9(3) . . . . ?
Mo1 N11 C49 C50 -35.7(5) . . . . ?
C54 N10 C50 C49 80.1(5) . . . . ?
C52 N10 C50 C49 -154.9(4) . . . . ?
Mo1 N10 C50 C49 -37.6(4) . . . . ?
N11 C49 C50 N10 48.4(5) . . . . ?
Si2 N12 C51 C52 151.9(3) . . . . ?
Mo1 N12 C51 C52 -33.5(5) . . . . ?
C54 N10 C52 C51 -155.4(4) . . . . ?
C50 N10 C52 C51 79.9(5) . . . . ?
Mo1 N10 C52 C51 -37.6(4) . . . . ?
N12 C51 C52 N10 47.3(5) . . . . ?
Si3 N13 C53 C54 155.1(3) . . . . ?
Mo1 N13 C53 C54 -32.8(5) . . . . ?
C52 N10 C54 C53 79.5(5) . . . . ?
C50 N10 C54 C53 -155.8(4) . . . . ?
Mo1 N10 C54 C53 -38.2(4) . . . . ?
N13 C53 C54 N10 47.1(5) . . . . ?
C1S C2S C3S C4S 153(2) . . . . ?
C2S C3S C4S C5S -150(2) . . . . ?
C6S C7S C8S C9S 169.3(19) . . . . ?
C7S C8S C9S C10S 176(2) . . . . ?
C10D O6D C7D C8D -11(2) . . . . ?
O6D C7D C8D C9D 16(3) . . . . ?
C7D C8D C9D C10D -14(3) . . . . ?
C7D O6D C10D C9D 2(2) . . . . ?
C8D C9D C10D O6D 8(3) . . . . ?
C11S C12S C13S C14S 170(2) . . . . ?
C12S C13S C14S C15S 90(2) . . . . ?
C11D C12D C13D C14D 173.6(15) . . . . ?
C12D C13D C14D C15D -166.6(15) . . . . ?
