#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518008.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_4518008
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 H144.15 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                90.5570(10)
_cell_angle_beta                 102.3710(10)
_cell_angle_gamma                114.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5984(7)
_cell_length_b                   15.7039(7)
_cell_length_c                   20.2878(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.46
_cell_volume                     4386.8(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 0.998
_diffrn_measurement_details
'0.50 degree frames measured for 2 seconds each'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.034
_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         1.610
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20167
_refine_ls_number_restraints     1096
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1361P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12547
_reflns_number_total             20167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_5
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518008
_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 0.43714(4) 0.22273(4) 0.33475(3) 0.01440(15) Uani 1 1 d . . . . .
N1 N 0.3471(2) 0.0950(2) 0.43152(18) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.3923(2) 0.0172(2) 0.36875(18) 0.0157(7) Uani 1 1 d . . . . .
N3 N 0.4356(2) 0.2641(2) 0.47471(17) 0.0150(7) Uani 1 1 d . . . . .
N4 N 0.5738(2) 0.3667(2) 0.46090(17) 0.0145(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2024(2) 0.39411(18) 0.0169(7) Uani 1 1 d . . . . .
N6 N 0.2379(3) 0.2354(2) 0.29147(18) 0.0176(7) Uani 1 1 d . . . . .
N7 N 0.6272(3) 0.2171(3) 0.3281(2) 0.0246(8) Uani 1 1 d . . . . .
N8 N 0.3630(3) 0.1223(3) 0.19142(19) 0.0228(8) Uani 1 1 d . . . . .
N9 N 0.5045(3) 0.4036(3) 0.2684(2) 0.0225(8) Uani 1 1 d . . . . .
B1 B 0.3333(3) 0.1803(3) 0.4586(3) 0.0176(8) Uani 1 1 d . . . . .
C1 C 0.3920(3) 0.1028(3) 0.3797(2) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.3160(3) 0.0038(3) 0.4490(2) 0.0202(8) Uani 1 1 d . . . . .
H2 H 0.279831 -0.020165 0.482164 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3450(3) -0.0452(3) 0.4116(2) 0.0189(8) Uani 1 1 d . . . . .
C4 C 0.3346(3) -0.1452(3) 0.4176(2) 0.0230(9) Uani 1 1 d . . . . .
H4 H 0.352857 -0.165603 0.377938 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) -0.1498(3) 0.4828(3) 0.0289(11) Uani 1 1 d . . . . .
H5A H 0.468513 -0.100604 0.486279 0.043 Uiso 1 1 calc R U . . .
H5B H 0.403976 -0.211707 0.481609 0.043 Uiso 1 1 calc R U . . .
H5C H 0.379684 -0.139967 0.522181 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2292(4) -0.2120(3) 0.4154(3) 0.0403(14) Uani 1 1 d . . . . .
H6A H 0.186992 -0.209188 0.372866 0.060 Uiso 1 1 calc R U . . .
H6B H 0.209977 -0.193116 0.453931 0.060 Uiso 1 1 calc R U . . .
H6C H 0.223095 -0.276501 0.417844 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4310(3) -0.0084(3) 0.3150(2) 0.0213(9) Uani 1 1 d . . . . .
H7 H 0.458707 0.049405 0.291896 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5149(4) -0.0338(4) 0.3447(3) 0.0307(11) Uani 1 1 d . . . . .
H8A H 0.562116 0.015284 0.380897 0.046 Uiso 1 1 calc R U . . .
H8B H 0.546607 -0.038515 0.308887 0.046 Uiso 1 1 calc R U . . .
H8C H 0.489895 -0.094308 0.363297 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3510(4) -0.0837(3) 0.2608(2) 0.0294(11) Uani 1 1 d . . . . .
H9A H 0.314846 -0.055029 0.230856 0.044 Uiso 1 1 calc R U . . .
H9B H 0.306755 -0.132744 0.282603 0.044 Uiso 1 1 calc R U . . .
H9C H 0.380019 -0.111838 0.234039 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4897(3) 0.2918(3) 0.4285(2) 0.0136(7) Uani 1 1 d . . . . .
C11 C 0.4861(3) 0.3201(3) 0.5360(2) 0.0173(8) Uani 1 1 d . . . . .
H11 H 0.463334 0.314115 0.576354 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5730(3) 0.3845(3) 0.5291(2) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.6502(3) 0.4617(3) 0.5815(2) 0.0201(9) Uani 1 1 d . . . . .
H13 H 0.710051 0.490023 0.563769 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6749(4) 0.4208(3) 0.6476(2) 0.0279(10) Uani 1 1 d . . . . .
H14A H 0.695810 0.372113 0.638210 0.042 Uiso 1 1 calc R U . . .
H14B H 0.617237 0.393126 0.666097 0.042 Uiso 1 1 calc R U . . .
H14C H 0.727270 0.471193 0.680661 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6193(4) 0.5395(3) 0.5944(2) 0.0266(10) Uani 1 1 d . . . . .
H15A H 0.599140 0.561043 0.551106 0.040 Uiso 1 1 calc R U . . .
H15B H 0.673983 0.592400 0.624018 0.040 Uiso 1 1 calc R U . . .
H15C H 0.564858 0.514954 0.616338 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6558(3) 0.4178(3) 0.4301(2) 0.0180(8) Uani 1 1 d . . . . .
H16 H 0.634634 0.390055 0.381614 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6765(3) 0.5210(3) 0.4290(2) 0.0262(10) Uani 1 1 d . . . . .
H17A H 0.615050 0.526865 0.416844 0.039 Uiso 1 1 calc R U . . .
H17B H 0.714380 0.547881 0.395525 0.039 Uiso 1 1 calc R U . . .
H17C H 0.713419 0.554947 0.474087 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7443(3) 0.4012(3) 0.4621(2) 0.0243(9) Uani 1 1 d . . . . .
H18A H 0.726594 0.333409 0.458433 0.036 Uiso 1 1 calc R U . . .
H18B H 0.767409 0.426749 0.510119 0.036 Uiso 1 1 calc R U . . .
H18C H 0.795775 0.432750 0.438471 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3093(3) 0.2227(3) 0.3378(2) 0.0159(7) Uani 1 1 d . . . . .
C20 C 0.1821(3) 0.1992(3) 0.3818(2) 0.0202(8) Uani 1 1 d . . . . .
H20 H 0.142300 0.184814 0.413363 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1575(3) 0.2197(3) 0.3183(2) 0.0203(8) Uani 1 1 d . . . . .
C22 C 0.0656(3) 0.2290(4) 0.2854(3) 0.0291(10) Uani 1 1 d . . . . .
H22 H 0.068579 0.244507 0.238017 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0606(5) 0.3095(6) 0.3235(3) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.118840 0.367608 0.324454 0.092 Uiso 1 1 calc R U . . .
H23B H 0.056966 0.295509 0.370012 0.092 Uiso 1 1 calc R U . . .
H23C H 0.002824 0.317487 0.300535 0.092 Uiso 1 1 calc R U . . .
C24 C -0.0224(4) 0.1355(5) 0.2813(4) 0.0576(18) Uani 1 1 d . . . . .
H24A H -0.013688 0.085510 0.258439 0.086 Uiso 1 1 calc R U . . .
H24B H -0.080896 0.140116 0.255644 0.086 Uiso 1 1 calc R U . . .
H24C H -0.029315 0.120844 0.327276 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2441(3) 0.2578(3) 0.2219(2) 0.0194(8) Uani 1 1 d . . . . .
H25 H 0.308316 0.262546 0.217075 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1663(3) 0.1768(3) 0.1695(2) 0.0269(10) Uani 1 1 d . . . . .
H26A H 0.179534 0.121090 0.173658 0.040 Uiso 1 1 calc R U . . .
H26B H 0.167660 0.195743 0.123655 0.040 Uiso 1 1 calc R U . . .
H26C H 0.102175 0.162020 0.177587 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2444(4) 0.3532(3) 0.2099(3) 0.0289(10) Uani 1 1 d . . . . .
H27A H 0.299768 0.402282 0.242049 0.043 Uiso 1 1 calc R U . . .
H27B H 0.183910 0.353108 0.216424 0.043 Uiso 1 1 calc R U . . .
H27C H 0.249775 0.365922 0.163361 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2918(3) 0.1702(3) 0.5255(2) 0.0193(8) Uani 1 1 d . . . . .
C29 C 0.3109(3) 0.1185(3) 0.5771(2) 0.0250(9) Uani 1 1 d . . . . .
H29 H 0.343234 0.080906 0.569702 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2859(4) 0.1183(4) 0.6384(3) 0.0330(11) Uani 1 1 d . . . . .
H30 H 0.299499 0.080022 0.671215 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2409(4) 0.1739(4) 0.6521(3) 0.0325(11) Uani 1 1 d . . . . .
H31A H 0.223297 0.174133 0.694086 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2222(4) 0.2293(4) 0.6033(3) 0.0294(10) Uani 1 1 d . . . . .
H32 H 0.191791 0.268249 0.611832 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2479(3) 0.2279(3) 0.5420(2) 0.0232(9) Uani 1 1 d . . . . .
H33A H 0.235568 0.267275 0.509688 0.028 Uiso 1 1 calc R U . . .
C34 C 0.5553(3) 0.2194(3) 0.3333(2) 0.0190(8) Uani 1 1 d . . . . .
C35 C 0.7159(3) 0.2209(4) 0.3108(3) 0.0294(10) Uani 1 1 d . . . . .
C36 C 0.7720(4) 0.1929(5) 0.3714(3) 0.0414(13) Uani 1 1 d . . . . .
H36A H 0.789352 0.237123 0.411628 0.062 Uiso 1 1 calc R U . . .
H36B H 0.831291 0.194421 0.361236 0.062 Uiso 1 1 calc R U . . .
H36C H 0.731425 0.129035 0.380147 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7742(4) 0.3203(4) 0.2963(3) 0.0377(12) Uani 1 1 d . . . . .
H37A H 0.791107 0.364449 0.336455 0.057 Uiso 1 1 calc R U . . .
H37B H 0.735510 0.336267 0.257927 0.057 Uiso 1 1 calc R U . . .
H37C H 0.833737 0.324456 0.284948 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6854(4) 0.1508(4) 0.2480(3) 0.0398(13) Uani 1 1 d . . . . .
H38A H 0.650293 0.170014 0.209492 0.060 Uiso 1 1 calc R U . . .
H38B H 0.643098 0.087820 0.257083 0.060 Uiso 1 1 calc R U . . .
H38C H 0.743286 0.149729 0.237290 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3872(3) 0.1577(3) 0.2470(2) 0.0192(8) Uani 1 1 d . . . . .
C40 C 0.3488(4) 0.0877(3) 0.1205(2) 0.0273(10) Uani 1 1 d . . . . .
C41 C 0.2500(4) 0.0034(4) 0.0982(3) 0.0398(13) Uani 1 1 d . . . . .
H41A H 0.247917 -0.046594 0.127277 0.060 Uiso 1 1 calc R U . . .
H41B H 0.239689 -0.020054 0.050932 0.060 Uiso 1 1 calc R U . . .
H41C H 0.198895 0.022632 0.102201 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4313(4) 0.0601(4) 0.1179(3) 0.0342(11) Uani 1 1 d . . . . .
H42A H 0.493755 0.115537 0.132766 0.051 Uiso 1 1 calc R U . . .
H42B H 0.423746 0.035918 0.071299 0.051 Uiso 1 1 calc R U . . .
H42C H 0.429352 0.011247 0.148005 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3549(4) 0.1685(4) 0.0779(3) 0.0338(11) Uani 1 1 d . . . . .
H43A H 0.421173 0.218773 0.090225 0.051 Uiso 1 1 calc R U . . .
H43B H 0.309518 0.193155 0.086514 0.051 Uiso 1 1 calc R U . . .
H43C H 0.337975 0.145626 0.029695 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4773(3) 0.3360(3) 0.2948(2) 0.0190(8) Uani 1 1 d . . . . .
C45 C 0.5408(4) 0.4810(3) 0.2268(3) 0.0269(9) Uani 1 1 d . . . . .
C46 C 0.5254(4) 0.5632(4) 0.2539(3) 0.0378(12) Uani 1 1 d . . . . .
H46A H 0.456202 0.543072 0.251410 0.057 Uiso 1 1 calc R U . . .
H46B H 0.547818 0.615542 0.226476 0.057 Uiso 1 1 calc R U . . .
H46C H 0.562343 0.583808 0.301228 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4835(4) 0.4453(4) 0.1538(3) 0.0347(11) Uani 1 1 d . . . . .
H47A H 0.414802 0.429138 0.150649 0.052 Uiso 1 1 calc R U . . .
H47B H 0.490310 0.389231 0.139272 0.052 Uiso 1 1 calc R U . . .
H47C H 0.508369 0.494516 0.124505 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6477(4) 0.5075(4) 0.2330(3) 0.0361(12) Uani 1 1 d . . . . .
H48A H 0.654947 0.455591 0.211370 0.054 Uiso 1 1 calc R U . . .
H48B H 0.681722 0.519742 0.281125 0.054 Uiso 1 1 calc R U . . .
H48C H 0.675562 0.564241 0.210601 0.054 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25958(3) 0.64709(3) 0.03014(2) 0.01993(12) Uani 1 1 d . . . . .
P1 P 0.3279(7) 0.6767(7) -0.0569(4) 0.0249(10) Uani 0.289(7) 1 d . . P A 1
N14 N 0.374(3) 0.697(3) -0.115(2) 0.0270(6) Uani 0.289(7) 1 d . . P A 1
N14D N 0.3134(10) 0.6679(9) -0.0419(6) 0.0249(10) Uani 0.711(7) 1 d . . P A 2
P1D P 0.3634(4) 0.6876(4) -0.1064(2) 0.0270(6) Uani 0.711(7) 1 d . . P A 2
Si1 Si 0.22309(10) 0.43614(9) -0.03575(7) 0.0279(3) Uani 1 1 d . . . . .
Si2 Si 0.49373(9) 0.78188(9) 0.10014(7) 0.0240(3) Uani 1 1 d . . . . .
Si3 Si 0.15615(10) 0.76372(9) -0.06703(7) 0.0259(3) Uani 1 1 d . . . . .
N10 N 0.1879(3) 0.6173(3) 0.11878(19) 0.0206(7) Uani 1 1 d . . . . .
N11 N 0.2036(3) 0.5052(3) 0.0212(2) 0.0255(8) Uani 1 1 d . . . . .
N12 N 0.3766(3) 0.7158(3) 0.1081(2) 0.0240(8) Uani 1 1 d . . . . .
N13 N 0.1675(3) 0.7082(3) 0.0059(2) 0.0249(8) Uani 1 1 d . . . . .
C49 C 0.1343(3) 0.4592(3) 0.0631(2) 0.0251(9) Uani 1 1 d . . . . .
H49A H 0.131046 0.395751 0.070409 0.030 Uiso 1 1 calc R U . . .
H49B H 0.068743 0.451619 0.039208 0.030 Uiso 1 1 calc R U . . .
C50 C 0.1663(4) 0.5185(3) 0.1315(3) 0.0292(10) Uani 1 1 d . . . . .
H50A H 0.113973 0.494363 0.156155 0.035 Uiso 1 1 calc R U . . .
H50B H 0.224829 0.515180 0.159650 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3598(3) 0.6981(3) 0.1768(2) 0.0257(9) Uani 1 1 d . . . . .
H51A H 0.407229 0.752472 0.210023 0.031 Uiso 1 1 calc R U . . .
H51B H 0.369185 0.641533 0.190284 0.031 Uiso 1 1 calc R U . . .
C52 C 0.2579(3) 0.6833(3) 0.1771(2) 0.0280(10) Uani 1 1 d . . . . .
H52A H 0.242142 0.658119 0.219680 0.034 Uiso 1 1 calc R U . . .
H52B H 0.253604 0.744385 0.175302 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1174(4) 0.7146(4) 0.0572(3) 0.0281(10) Uani 1 1 d . . . . .
H53A H 0.054827 0.715551 0.034994 0.034 Uiso 1 1 calc R U . . .
H53B H 0.157354 0.773979 0.087682 0.034 Uiso 1 1 calc R U . . .
C54 C 0.0987(4) 0.6304(4) 0.0990(3) 0.0308(10) Uani 1 1 d . . . . .
H54A H 0.078719 0.642303 0.139948 0.037 Uiso 1 1 calc R U . . .
H54B H 0.045830 0.572848 0.071595 0.037 Uiso 1 1 calc R U . . .
C55 C 0.3539(4) 0.4719(4) -0.0297(3) 0.0361(12) Uani 1 1 d . . . . .
H55A H 0.380358 0.530504 -0.050509 0.054 Uiso 1 1 calc R U . . .
H55B H 0.362019 0.422257 -0.053590 0.054 Uiso 1 1 calc R U . . .
H55C H 0.388523 0.481992 0.018129 0.054 Uiso 1 1 calc R U . . .
C56 C 0.1747(5) 0.3101(4) -0.0152(4) 0.0495(16) Uani 1 1 d . . . . .
H56A H 0.209282 0.307292 0.030486 0.074 Uiso 1 1 calc R U . . .
H56B H 0.184392 0.271176 -0.048309 0.074 Uiso 1 1 calc R U . . .
H56C H 0.105171 0.286543 -0.017251 0.074 Uiso 1 1 calc R U . . .
C57 C 0.1617(4) 0.4357(4) -0.1251(3) 0.0398(13) Uani 1 1 d . . . . .
H57A H 0.191049 0.498986 -0.139195 0.060 Uiso 1 1 calc R U . . .
H57B H 0.092521 0.417194 -0.128663 0.060 Uiso 1 1 calc R U . . .
H57C H 0.169303 0.390864 -0.154629 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5479(4) 0.7076(4) 0.0697(3) 0.0335(11) Uani 1 1 d . . . . .
H58A H 0.514379 0.681504 0.022410 0.050 Uiso 1 1 calc R U . . .
H58B H 0.540817 0.656031 0.098017 0.050 Uiso 1 1 calc R U . . .
H58C H 0.616978 0.746297 0.072635 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5008(4) 0.8754(3) 0.0444(3) 0.0311(11) Uani 1 1 d . . . . .
H59A H 0.473368 0.847403 -0.002965 0.047 Uiso 1 1 calc R U . . .
H59B H 0.568859 0.920382 0.050146 0.047 Uiso 1 1 calc R U . . .
H59C H 0.463990 0.908294 0.056506 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5743(4) 0.8440(4) 0.1851(3) 0.0390(13) Uani 1 1 d . . . . .
H60A H 0.550633 0.886638 0.202105 0.058 Uiso 1 1 calc R U . . .
H60B H 0.640791 0.880262 0.180474 0.058 Uiso 1 1 calc R U . . .
H60C H 0.573521 0.797407 0.217049 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1108(4) 0.6790(4) -0.1451(2) 0.0355(12) Uani 1 1 d . . . . .
H61A H 0.158509 0.654505 -0.147785 0.053 Uiso 1 1 calc R U . . .
H61B H 0.100946 0.711221 -0.185152 0.053 Uiso 1 1 calc R U . . .
H61C H 0.049058 0.626700 -0.143282 0.053 Uiso 1 1 calc R U . . .
C62 C 0.0628(4) 0.8117(4) -0.0686(3) 0.0379(12) Uani 1 1 d . . . . .
H62A H -0.000470 0.759562 -0.069960 0.057 Uiso 1 1 calc R U . . .
H62B H 0.057850 0.844766 -0.108982 0.057 Uiso 1 1 calc R U . . .
H62C H 0.082603 0.855624 -0.027753 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2704(4) 0.8672(3) -0.0719(3) 0.0305(11) Uani 1 1 d . . . . .
H63A H 0.321151 0.846141 -0.072960 0.046 Uiso 1 1 calc R U . . .
H63B H 0.291647 0.913190 -0.031998 0.046 Uiso 1 1 calc R U . . .
H63C H 0.258436 0.896483 -0.113153 0.046 Uiso 1 1 calc R U . . .
C1S C 0.042(3) -0.1430(19) 0.4740(14) 0.196(9) Uiso 0.5 1 d D U P B -1
H1S1 H 0.043414 -0.201808 0.488289 0.293 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.010950 -0.157206 0.433228 0.293 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.103719 -0.102236 0.464050 0.293 Uiso 0.5 1 calc R U P B -1
C2S C 0.0239(14) -0.0929(12) 0.5309(10) 0.111(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.038145 -0.135420 0.541353 0.133 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.076365 -0.080527 0.572132 0.133 Uiso 0.5 1 calc R U P B -1
C3S C 0.0198(16) -0.0043(14) 0.5150(10) 0.109(6) Uiso 0.5 1 d D U P B -1
H3S1 H -0.008406 -0.010732 0.465643 0.131 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.087514 0.044713 0.523863 0.131 Uiso 0.5 1 calc R U P B -1
C4S C -0.0339(16) 0.0322(14) 0.5499(9) 0.111(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.007472 0.065209 0.594934 0.133 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.092553 -0.021052 0.557082 0.133 Uiso 0.5 1 calc R U P B -1
C5S C -0.064(3) 0.100(2) 0.5082(16) 0.196(9) Uiso 0.5 1 d D U P B -1
H5S1 H -0.099564 0.123546 0.532382 0.293 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.006018 0.153594 0.501706 0.293 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.105929 0.067432 0.463898 0.293 Uiso 0.5 1 calc R U P B -1
C6S C 0.0624(12) 0.8527(15) 0.2404(11) 0.131(4) Uani 0.537(6) 1 d D U P C 1
H6S1 H 0.073436 0.824631 0.282515 0.196 Uiso 0.537(6) 1 calc R U P C 1
H6S2 H 0.058825 0.812177 0.201916 0.196 Uiso 0.537(6) 1 calc R U P C 1
H6S3 H 0.115997 0.915076 0.243139 0.196 Uiso 0.537(6) 1 calc R U P C 1
C7S C -0.0327(12) 0.8622(15) 0.2306(8) 0.124(3) Uani 0.537(6) 1 d D U P C 1
H7S1 H -0.086561 0.799211 0.228725 0.149 Uiso 0.537(6) 1 calc R U P C 1
H7S2 H -0.029346 0.902188 0.269979 0.149 Uiso 0.537(6) 1 calc R U P C 1
C8S C -0.0530(10) 0.9051(13) 0.1665(9) 0.121(4) Uani 0.537(6) 1 d D U P C 1
H8S1 H -0.042132 0.873456 0.128679 0.145 Uiso 0.537(6) 1 calc R U P C 1
H8S2 H -0.007097 0.972565 0.172332 0.145 Uiso 0.537(6) 1 calc R U P C 1
C9S C -0.1561(10) 0.8958(15) 0.1484(9) 0.134(5) Uani 0.537(6) 1 d D U P C 1
H9S1 H -0.201883 0.828297 0.142745 0.161 Uiso 0.537(6) 1 calc R U P C 1
H9S2 H -0.166801 0.927528 0.186168 0.161 Uiso 0.537(6) 1 calc R U P C 1
C10S C -0.1774(15) 0.9379(19) 0.0845(12) 0.190(9) Uani 0.537(6) 1 d D U P C 1
H10A H -0.244692 0.930263 0.074925 0.285 Uiso 0.537(6) 1 calc R U P C 1
H10B H -0.133248 1.005068 0.090149 0.285 Uiso 0.537(6) 1 calc R U P C 1
H10C H -0.168330 0.905838 0.046726 0.285 Uiso 0.537(6) 1 calc R U P C 1
O6D O 0.1237(7) 0.9569(7) 0.2859(5) 0.058(2) Uani 0.463(6) 1 d D U P C 2
C7D C 0.1179(10) 0.9315(10) 0.2188(6) 0.084(4) Uani 0.463(6) 1 d D U P C 2
H7D1 H 0.176978 0.922926 0.217762 0.101 Uiso 0.463(6) 1 calc R U P C 2
H7D2 H 0.120479 0.985537 0.193266 0.101 Uiso 0.463(6) 1 calc R U P C 2
C8D C 0.0320(14) 0.8453(14) 0.1806(9) 0.118(4) Uani 0.463(6) 1 d D U P C 2
H8D1 H 0.051670 0.796892 0.166704 0.142 Uiso 0.463(6) 1 calc R U P C 2
H8D2 H -0.004430 0.860920 0.139995 0.142 Uiso 0.463(6) 1 calc R U P C 2
C9D C -0.0264(15) 0.8137(15) 0.2335(11) 0.124(3) Uani 0.463(6) 1 d D U P C 2
H9D1 H -0.092367 0.810404 0.216826 0.149 Uiso 0.463(6) 1 calc R U P C 2
H9D2 H -0.032055 0.751300 0.246295 0.149 Uiso 0.463(6) 1 calc R U P C 2
C10D C 0.0316(11) 0.8892(12) 0.2924(10) 0.096(4) Uani 0.463(6) 1 d D U P C 2
H10D H -0.007546 0.922963 0.299442 0.116 Uiso 0.463(6) 1 calc R U P C 2
H10E H 0.041815 0.858229 0.333747 0.116 Uiso 0.463(6) 1 calc R U P C 2
C11S C 0.9356(16) 0.6549(17) 0.4768(10) 0.098(2) Uani 0.417(6) 1 d D U P D 1
H11B H 0.975359 0.717424 0.502267 0.147 Uiso 0.417(6) 1 calc R U P D 1
H11C H 0.866796 0.638769 0.472930 0.147 Uiso 0.417(6) 1 calc R U P D 1
H11D H 0.952639 0.608121 0.500775 0.147 Uiso 0.417(6) 1 calc R U P D 1
C12S C 0.9526(14) 0.6556(13) 0.4133(9) 0.098(2) Uani 0.417(6) 1 d D U P D 1
H12A H 0.937040 0.704499 0.390309 0.118 Uiso 0.417(6) 1 calc R U P D 1
H12B H 1.022709 0.673914 0.418098 0.118 Uiso 0.417(6) 1 calc R U P D 1
C13S C 0.9017(12) 0.5729(13) 0.3734(8) 0.098(2) Uani 0.417(6) 1 d D U P D 1
H13B H 0.832408 0.549063 0.374192 0.118 Uiso 0.417(6) 1 calc R U P D 1
H13C H 0.925213 0.526373 0.391930 0.118 Uiso 0.417(6) 1 calc R U P D 1
C14S C 0.9097(10) 0.5808(11) 0.3079(7) 0.073(2) Uani 0.417(6) 1 d D U P D 1
H14D H 0.849371 0.534339 0.276917 0.088 Uiso 0.417(6) 1 calc R U P D 1
H14E H 0.918870 0.644633 0.296342 0.088 Uiso 0.417(6) 1 calc R U P D 1
C15S C 0.9865(14) 0.5653(17) 0.2999(10) 0.078(3) Uani 0.417(6) 1 d D U P D 1
H15D H 0.991836 0.571076 0.252747 0.117 Uiso 0.417(6) 1 calc R U P D 1
H15E H 1.046158 0.611892 0.330290 0.117 Uiso 0.417(6) 1 calc R U P D 1
H15F H 0.976806 0.501830 0.310906 0.117 Uiso 0.417(6) 1 calc R U P D 1
C11D C 0.9875(12) 0.6692(11) 0.4934(9) 0.098(2) Uani 0.583(6) 1 d D U P D 2
H11E H 1.004732 0.667914 0.542618 0.147 Uiso 0.583(6) 1 calc R U P D 2
H11F H 1.026559 0.731896 0.481918 0.147 Uiso 0.583(6) 1 calc R U P D 2
H11G H 0.918422 0.655101 0.478577 0.147 Uiso 0.583(6) 1 calc R U P D 2
C12D C 1.0054(10) 0.6025(9) 0.4609(6) 0.098(2) Uani 0.583(6) 1 d D U P D 2
H12C H 1.074768 0.617157 0.479030 0.118 Uiso 0.583(6) 1 calc R U P D 2
H12D H 0.967418 0.540921 0.475713 0.118 Uiso 0.583(6) 1 calc R U P D 2
C13D C 0.9878(11) 0.5896(11) 0.3926(6) 0.098(2) Uani 0.583(6) 1 d D U P D 2
H13D H 1.015092 0.652613 0.376628 0.118 Uiso 0.583(6) 1 calc R U P D 2
H13E H 0.916496 0.562303 0.374454 0.118 Uiso 0.583(6) 1 calc R U P D 2
C14D C 1.0216(8) 0.5347(8) 0.3636(6) 0.073(2) Uani 0.583(6) 1 d D U P D 2
H14F H 0.982538 0.468295 0.369747 0.088 Uiso 0.583(6) 1 calc R U P D 2
H14G H 1.089273 0.551965 0.389044 0.088 Uiso 0.583(6) 1 calc R U P D 2
C15D C 1.0205(11) 0.5397(11) 0.2947(6) 0.078(3) Uani 0.583(6) 1 d D U P D 2
H15G H 1.046252 0.497503 0.279825 0.117 Uiso 0.583(6) 1 calc R U P D 2
H15H H 0.953679 0.520498 0.268325 0.117 Uiso 0.583(6) 1 calc R U P D 2
H15I H 1.060810 0.604478 0.287693 0.117 Uiso 0.583(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
C34 Fe1 C39 87.81(18) . . ?
C34 Fe1 C44 89.04(18) . . ?
C39 Fe1 C44 88.29(18) . . ?
C34 Fe1 C10 92.46(17) . . ?
C39 Fe1 C10 179.7(2) . . ?
C44 Fe1 C10 91.91(17) . . ?
C34 Fe1 C19 178.23(18) . . ?
C39 Fe1 C19 92.35(17) . . ?
C44 Fe1 C19 92.73(17) . . ?
C10 Fe1 C19 87.37(16) . . ?
C34 Fe1 C1 92.46(17) . . ?
C39 Fe1 C1 93.01(17) . . ?
C44 Fe1 C1 178.05(18) . . ?
C10 Fe1 C1 86.78(16) . . ?
C19 Fe1 C1 85.77(17) . . ?
C1 N1 C2 109.4(3) . . ?
C1 N1 B1 120.0(3) . . ?
C2 N1 B1 130.5(4) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C7 124.4(4) . . ?
C3 N2 C7 124.4(3) . . ?
C10 N3 C11 109.9(3) . . ?
C10 N3 B1 122.7(3) . . ?
C11 N3 B1 127.4(4) . . ?
C10 N4 C12 110.4(3) . . ?
C10 N4 C16 124.7(3) . . ?
C12 N4 C16 124.8(3) . . ?
C19 N5 C20 110.2(4) . . ?
C19 N5 B1 119.9(3) . . ?
C20 N5 B1 129.8(4) . . ?
C19 N6 C21 111.2(4) . . ?
C19 N6 C25 124.0(3) . . ?
C21 N6 C25 124.8(3) . . ?
C34 N7 C35 170.4(5) . . ?
C39 N8 C40 170.6(5) . . ?
C44 N9 C45 171.3(4) . . ?
N3 B1 N1 105.5(3) . . ?
N3 B1 N5 105.5(3) . . ?
N1 B1 N5 103.4(3) . . ?
N3 B1 C28 108.1(3) . . ?
N1 B1 C28 117.2(4) . . ?
N5 B1 C28 116.1(4) . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 Fe1 120.9(3) . . ?
N2 C1 Fe1 133.9(3) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.4(4) . . ?
C2 C3 C4 127.5(4) . . ?
N2 C3 C4 127.0(4) . . ?
C3 C4 C6 110.3(4) . . ?
C3 C4 C5 110.9(4) . . ?
C6 C4 C5 110.7(4) . . ?
C3 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
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 112.0(4) . . ?
N2 C7 C8 111.8(4) . . ?
C9 C7 C8 113.2(4) . . ?
N2 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.8(3) . . ?
N3 C10 Fe1 119.4(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.8(4) . . ?
C12 C11 H11 125.6 . . ?
N3 C11 H11 125.6 . . ?
C11 C12 N4 105.1(3) . . ?
C11 C12 C13 127.5(4) . . ?
N4 C12 C13 127.4(4) . . ?
C12 C13 C15 111.4(4) . . ?
C12 C13 C14 110.1(4) . . ?
C15 C13 C14 111.0(4) . . ?
C12 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 111.5(3) . . ?
N4 C16 C18 111.7(3) . . ?
C17 C16 C18 113.9(4) . . ?
N4 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
C18 C16 H16 106.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N6 104.3(3) . . ?
N5 C19 Fe1 121.2(3) . . ?
N6 C19 Fe1 134.4(3) . . ?
C21 C20 N5 109.7(4) . . ?
C21 C20 H20 125.2 . . ?
N5 C20 H20 125.2 . . ?
C20 C21 N6 104.7(4) . . ?
C20 C21 C22 127.0(4) . . ?
N6 C21 C22 128.2(4) . . ?
C21 C22 C23 109.7(4) . . ?
C21 C22 C24 110.0(4) . . ?
C23 C22 C24 113.0(5) . . ?
C21 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
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 112.1(4) . . ?
N6 C25 C26 110.9(4) . . ?
C27 C25 C26 113.9(4) . . ?
N6 C25 H25 106.5 . . ?
C27 C25 H25 106.5 . . ?
C26 C25 H25 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.2(4) . . ?
C29 C28 B1 123.4(4) . . ?
C33 C28 B1 121.5(4) . . ?
C30 C29 C28 124.1(4) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 118.7(5) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 122.9(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.9(4) . . ?
N7 C35 C37 108.2(4) . . ?
N7 C35 C38 108.3(4) . . ?
C37 C35 C38 110.6(5) . . ?
N7 C35 C36 107.7(4) . . ?
C37 C35 C36 111.8(5) . . ?
C38 C35 C36 110.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.5(4) . . ?
N8 C40 C43 107.5(4) . . ?
N8 C40 C41 108.8(4) . . ?
C43 C40 C41 111.6(4) . . ?
N8 C40 C42 107.1(4) . . ?
C43 C40 C42 110.3(4) . . ?
C41 C40 C42 111.4(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 176.3(4) . . ?
N9 C45 C48 108.1(4) . . ?
N9 C45 C47 107.6(4) . . ?
C48 C45 C47 110.6(4) . . ?
N9 C45 C46 107.6(4) . . ?
C48 C45 C46 111.3(4) . . ?
C47 C45 C46 111.5(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 N13 100.4(4) . . ?
N11 Mo1 N13 118.35(16) . . ?
N14D Mo1 N12 101.9(5) . . ?
N11 Mo1 N12 116.14(16) . . ?
N13 Mo1 N12 115.85(16) . . ?
N11 Mo1 P1 100.6(3) . . ?
N13 Mo1 P1 100.0(3) . . ?
N12 Mo1 P1 100.8(3) . . ?
N14D Mo1 N10 178.3(5) . . ?
N11 Mo1 N10 79.70(14) . . ?
N13 Mo1 N10 79.22(15) . . ?
N12 Mo1 N10 79.71(14) . . ?
P1 Mo1 N10 179.2(3) . . ?
N14 P1 Mo1 179.7(19) . . ?
P1D N14D Mo1 179.3(11) . . ?
N11 Si1 C55 112.4(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 109.0(3) . . ?
N11 Si1 C56 109.9(2) . . ?
C55 Si1 C56 105.1(3) . . ?
C57 Si1 C56 107.4(3) . . ?
N12 Si2 C59 112.2(2) . . ?
N12 Si2 C58 112.4(2) . . ?
C59 Si2 C58 109.9(2) . . ?
N12 Si2 C60 109.8(2) . . ?
C59 Si2 C60 105.8(3) . . ?
C58 Si2 C60 106.5(3) . . ?
N13 Si3 C61 111.3(2) . . ?
N13 Si3 C63 113.7(2) . . ?
C61 Si3 C63 110.0(2) . . ?
N13 Si3 C62 109.4(2) . . ?
C61 Si3 C62 106.3(3) . . ?
C63 Si3 C62 105.7(2) . . ?
C54 N10 C52 112.7(4) . . ?
C54 N10 C50 111.2(4) . . ?
C52 N10 C50 111.0(4) . . ?
C54 N10 Mo1 107.5(3) . . ?
C52 N10 Mo1 106.9(3) . . ?
C50 N10 Mo1 107.3(3) . . ?
C49 N11 Si1 119.2(3) . . ?
C49 N11 Mo1 115.3(3) . . ?
Si1 N11 Mo1 125.2(2) . . ?
C51 N12 Si2 118.9(3) . . ?
C51 N12 Mo1 115.5(3) . . ?
Si2 N12 Mo1 125.3(2) . . ?
C53 N13 Si3 119.4(3) . . ?
C53 N13 Mo1 116.4(3) . . ?
Si3 N13 Mo1 123.8(2) . . ?
N11 C49 C50 110.0(4) . . ?
N11 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N11 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N10 C50 C49 108.3(4) . . ?
N10 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
N10 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
N12 C51 C52 109.8(4) . . ?
N12 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
N12 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N10 C52 C51 110.5(4) . . ?
N10 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
N10 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
N13 C53 C54 110.4(4) . . ?
N13 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N13 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N10 C54 C53 108.9(4) . . ?
N10 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
N10 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 114.1(10) . . ?
C3S C2S H2S1 108.7 . . ?
C1S C2S H2S1 108.7 . . ?
C3S C2S H2S2 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C4S 119.8(11) . . ?
C2S C3S H3S1 107.4 . . ?
C4S C3S H3S1 107.4 . . ?
C2S C3S H3S2 107.4 . . ?
C4S C3S H3S2 107.4 . . ?
H3S1 C3S H3S2 106.9 . . ?
C3S C4S C5S 111.0(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 111.5(9) . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 108.0 . . ?
C7S C8S C9S 111.8(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 99.7(12) . . ?
O6D C7D C8D 119.2(11) . . ?
O6D C7D H7D1 107.5 . . ?
C8D C7D H7D1 107.5 . . ?
O6D C7D H7D2 107.5 . . ?
C8D C7D H7D2 107.5 . . ?
H7D1 C7D H7D2 107.0 . . ?
C7D C8D C9D 101.1(10) . . ?
C7D C8D H8D1 111.5 . . ?
C9D C8D H8D1 111.5 . . ?
C7D C8D H8D2 111.5 . . ?
C9D C8D H8D2 111.5 . . ?
H8D1 C8D H8D2 109.4 . . ?
C10D C9D C8D 103.3(10) . . ?
C10D C9D H9D1 111.1 . . ?
C8D C9D H9D1 111.1 . . ?
C10D C9D H9D2 111.1 . . ?
C8D C9D H9D2 111.1 . . ?
H9D1 C9D H9D2 109.1 . . ?
O6D C10D C9D 116.1(12) . . ?
O6D C10D H10D 108.3 . . ?
C9D C10D H10D 108.3 . . ?
O6D C10D H10E 108.3 . . ?
C9D C10D H10E 108.3 . . ?
H10D C10D H10E 107.4 . . ?
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 114.9(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 112.6(15) . . ?
C12S C13S H13B 109.1 . . ?
C14S C13S H13B 109.1 . . ?
C12S C13S H13C 109.1 . . ?
C14S C13S H13C 109.1 . . ?
H13B C13S H13C 107.8 . . ?
C15S C14S C13S 109.9(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 121.6(12) . . ?
C13D C12D H12C 106.9 . . ?
C11D C12D H12C 106.9 . . ?
C13D C12D H12D 106.9 . . ?
C11D C12D H12D 106.9 . . ?
H12C C12D H12D 106.7 . . ?
C12D C13D C14D 119.1(14) . . ?
C12D C13D H13D 107.5 . . ?
C14D C13D H13D 107.5 . . ?
C12D C13D H13E 107.5 . . ?
C14D C13D H13E 107.5 . . ?
H13D C13D H13E 107.0 . . ?
C13D C14D C15D 117.0(12) . . ?
C13D C14D H14F 108.0 . . ?
C15D C14D H14F 108.0 . . ?
C13D C14D H14G 108.0 . . ?
C15D C14D H14G 108.0 . . ?
H14F C14D H14G 107.3 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C34 1.873(4) . ?
Fe1 C39 1.878(4) . ?
Fe1 C44 1.879(4) . ?
Fe1 C10 2.004(4) . ?
Fe1 C19 2.009(4) . ?
Fe1 C1 2.019(4) . ?
N1 C1 1.363(5) . ?
N1 C2 1.385(5) . ?
N1 B1 1.555(6) . ?
N2 C1 1.363(5) . ?
N2 C3 1.398(5) . ?
N2 C7 1.480(5) . ?
N3 C10 1.349(5) . ?
N3 C11 1.387(5) . ?
N3 B1 1.552(6) . ?
N4 C10 1.367(5) . ?
N4 C12 1.412(5) . ?
N4 C16 1.473(5) . ?
N5 C19 1.360(5) . ?
N5 C20 1.373(5) . ?
N5 B1 1.567(6) . ?
N6 C19 1.380(5) . ?
N6 C21 1.402(5) . ?
N6 C25 1.472(5) . ?
N7 C34 1.162(6) . ?
N7 C35 1.477(6) . ?
N8 C39 1.164(6) . ?
N8 C40 1.470(6) . ?
N9 C44 1.153(6) . ?
N9 C45 1.470(6) . ?
B1 C28 1.607(7) . ?
C2 C3 1.341(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.519(6) . ?
C4 C6 1.529(7) . ?
C4 C5 1.533(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 1.525(6) . ?
C7 C8 1.528(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 1.351(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(6) . ?
C13 C15 1.527(6) . ?
C13 C14 1.537(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.517(6) . ?
C16 C18 1.521(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.345(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.513(6) . ?
C22 C23 1.513(7) . ?
C22 C24 1.522(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.518(6) . ?
C25 C26 1.535(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 1.389(6) . ?
C28 C33 1.417(6) . ?
C29 C30 1.382(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.514(7) . ?
C35 C38 1.529(7) . ?
C35 C36 1.531(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 1.524(7) . ?
C40 C42 1.530(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C48 1.517(7) . ?
C45 C47 1.517(7) . ?
C45 C46 1.526(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 1.804(9) . ?
Mo1 N11 2.017(4) . ?
Mo1 N13 2.020(4) . ?
Mo1 N12 2.022(4) . ?
Mo1 P1 2.209(6) . ?
Mo1 N10 2.269(4) . ?
P1 N14 1.48(3) . ?
N14D P1D 1.631(9) . ?
Si1 N11 1.733(4) . ?
Si1 C55 1.853(5) . ?
Si1 C57 1.859(6) . ?
Si1 C56 1.888(6) . ?
Si2 N12 1.730(4) . ?
Si2 C59 1.844(5) . ?
Si2 C58 1.867(5) . ?
Si2 C60 1.876(5) . ?
Si3 N13 1.738(4) . ?
Si3 C61 1.864(5) . ?
Si3 C63 1.870(5) . ?
Si3 C62 1.893(5) . ?
N10 C54 1.462(6) . ?
N10 C52 1.466(6) . ?
N10 C50 1.482(6) . ?
N11 C49 1.472(6) . ?
N12 C51 1.481(6) . ?
N13 C53 1.455(6) . ?
C49 C50 1.529(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.509(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.535(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 1.525(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.455(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.475(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.532(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.522(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.505(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.516(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.496(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.388(8) . ?
O6D C10D 1.423(9) . ?
C7D C8D 1.501(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.510(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.507(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.369(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.348(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.362(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.358(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.386(9) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.349(9) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.368(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.398(9) . ?
C14D H14F 0.9900 . ?
C14D H14G 0.9900 . ?
C15D H15G 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 B1 N1 54.7(5) . . . . ?
C11 N3 B1 N1 -124.0(4) . . . . ?
C10 N3 B1 N5 -54.3(5) . . . . ?
C11 N3 B1 N5 126.9(4) . . . . ?
C10 N3 B1 C28 -179.2(3) . . . . ?
C11 N3 B1 C28 2.1(6) . . . . ?
C1 N1 B1 N3 -52.4(5) . . . . ?
C2 N1 B1 N3 131.5(4) . . . . ?
C1 N1 B1 N5 58.2(5) . . . . ?
C2 N1 B1 N5 -117.9(4) . . . . ?
C1 N1 B1 C28 -172.7(4) . . . . ?
C2 N1 B1 C28 11.2(6) . . . . ?
C19 N5 B1 N3 52.8(5) . . . . ?
C20 N5 B1 N3 -131.9(4) . . . . ?
C19 N5 B1 N1 -57.8(5) . . . . ?
C20 N5 B1 N1 117.5(4) . . . . ?
C19 N5 B1 C28 172.4(4) . . . . ?
C20 N5 B1 C28 -12.3(6) . . . . ?
C2 N1 C1 N2 -3.3(4) . . . . ?
B1 N1 C1 N2 179.9(3) . . . . ?
C2 N1 C1 Fe1 174.7(3) . . . . ?
B1 N1 C1 Fe1 -2.2(5) . . . . ?
C3 N2 C1 N1 2.1(4) . . . . ?
C7 N2 C1 N1 177.8(4) . . . . ?
C3 N2 C1 Fe1 -175.4(3) . . . . ?
C7 N2 C1 Fe1 0.3(6) . . . . ?
C1 N1 C2 C3 3.3(5) . . . . ?
B1 N1 C2 C3 179.7(4) . . . . ?
N1 C2 C3 N2 -1.9(5) . . . . ?
N1 C2 C3 C4 174.5(4) . . . . ?
C1 N2 C3 C2 -0.1(5) . . . . ?
C7 N2 C3 C2 -175.8(4) . . . . ?
C1 N2 C3 C4 -176.5(4) . . . . ?
C7 N2 C3 C4 7.8(6) . . . . ?
C2 C3 C4 C6 52.3(6) . . . . ?
N2 C3 C4 C6 -132.1(5) . . . . ?
C2 C3 C4 C5 -70.7(6) . . . . ?
N2 C3 C4 C5 104.9(5) . . . . ?
C1 N2 C7 C9 -112.9(4) . . . . ?
C3 N2 C7 C9 62.2(5) . . . . ?
C1 N2 C7 C8 119.0(4) . . . . ?
C3 N2 C7 C8 -65.9(5) . . . . ?
C11 N3 C10 N4 -1.1(4) . . . . ?
B1 N3 C10 N4 179.9(3) . . . . ?
C11 N3 C10 Fe1 179.0(3) . . . . ?
B1 N3 C10 Fe1 0.0(5) . . . . ?
C12 N4 C10 N3 1.4(4) . . . . ?
C16 N4 C10 N3 178.1(3) . . . . ?
C12 N4 C10 Fe1 -178.7(3) . . . . ?
C16 N4 C10 Fe1 -2.0(6) . . . . ?
C10 N3 C11 C12 0.4(5) . . . . ?
B1 N3 C11 C12 179.3(4) . . . . ?
N3 C11 C12 N4 0.5(4) . . . . ?
N3 C11 C12 C13 177.7(4) . . . . ?
C10 N4 C12 C11 -1.2(4) . . . . ?
C16 N4 C12 C11 -177.9(4) . . . . ?
C10 N4 C12 C13 -178.4(4) . . . . ?
C16 N4 C12 C13 4.9(6) . . . . ?
C11 C12 C13 C15 -71.2(6) . . . . ?
N4 C12 C13 C15 105.3(5) . . . . ?
C11 C12 C13 C14 52.3(6) . . . . ?
N4 C12 C13 C14 -131.1(4) . . . . ?
C10 N4 C16 C17 120.0(4) . . . . ?
C12 N4 C16 C17 -63.8(5) . . . . ?
C10 N4 C16 C18 -111.3(4) . . . . ?
C12 N4 C16 C18 64.9(5) . . . . ?
C20 N5 C19 N6 2.2(4) . . . . ?
B1 N5 C19 N6 178.3(3) . . . . ?
C20 N5 C19 Fe1 -175.0(3) . . . . ?
B1 N5 C19 Fe1 1.2(5) . . . . ?
C21 N6 C19 N5 -2.1(4) . . . . ?
C25 N6 C19 N5 -179.3(3) . . . . ?
C21 N6 C19 Fe1 174.5(3) . . . . ?
C25 N6 C19 Fe1 -2.7(6) . . . . ?
C19 N5 C20 C21 -1.5(5) . . . . ?
B1 N5 C20 C21 -177.2(4) . . . . ?
N5 C20 C21 N6 0.2(5) . . . . ?
N5 C20 C21 C22 -176.6(4) . . . . ?
C19 N6 C21 C20 1.2(5) . . . . ?
C25 N6 C21 C20 178.4(4) . . . . ?
C19 N6 C21 C22 177.9(4) . . . . ?
C25 N6 C21 C22 -4.9(7) . . . . ?
C20 C21 C22 C23 62.5(7) . . . . ?
N6 C21 C22 C23 -113.5(6) . . . . ?
C20 C21 C22 C24 -62.3(7) . . . . ?
N6 C21 C22 C24 121.6(5) . . . . ?
C19 N6 C25 C27 -117.0(4) . . . . ?
C21 N6 C25 C27 66.1(5) . . . . ?
C19 N6 C25 C26 114.5(4) . . . . ?
C21 N6 C25 C26 -62.4(5) . . . . ?
N3 B1 C28 C29 -86.6(5) . . . . ?
N1 B1 C28 C29 32.3(6) . . . . ?
N5 B1 C28 C29 155.2(4) . . . . ?
N3 B1 C28 C33 81.4(5) . . . . ?
N1 B1 C28 C33 -159.7(4) . . . . ?
N5 B1 C28 C33 -36.9(6) . . . . ?
C33 C28 C29 C30 3.0(7) . . . . ?
B1 C28 C29 C30 171.8(4) . . . . ?
C28 C29 C30 C31 -1.7(8) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
C31 C32 C33 C28 1.2(7) . . . . ?
C29 C28 C33 C32 -2.8(7) . . . . ?
B1 C28 C33 C32 -171.8(4) . . . . ?
C55 Si1 N11 C49 -132.3(4) . . . . ?
C57 Si1 N11 C49 104.0(4) . . . . ?
C56 Si1 N11 C49 -15.7(5) . . . . ?
C55 Si1 N11 Mo1 53.5(3) . . . . ?
C57 Si1 N11 Mo1 -70.1(3) . . . . ?
C56 Si1 N11 Mo1 170.1(3) . . . . ?
C59 Si2 N12 C51 -131.3(3) . . . . ?
C58 Si2 N12 C51 104.3(4) . . . . ?
C60 Si2 N12 C51 -14.0(4) . . . . ?
C59 Si2 N12 Mo1 55.7(3) . . . . ?
C58 Si2 N12 Mo1 -68.7(3) . . . . ?
C60 Si2 N12 Mo1 173.0(3) . . . . ?
C61 Si3 N13 C53 -124.4(4) . . . . ?
C63 Si3 N13 C53 110.8(4) . . . . ?
C62 Si3 N13 C53 -7.1(4) . . . . ?
C61 Si3 N13 Mo1 63.4(3) . . . . ?
C63 Si3 N13 Mo1 -61.5(3) . . . . ?
C62 Si3 N13 Mo1 -179.4(3) . . . . ?
Si1 N11 C49 C50 148.7(3) . . . . ?
Mo1 N11 C49 C50 -36.6(5) . . . . ?
C54 N10 C50 C49 79.6(5) . . . . ?
C52 N10 C50 C49 -154.1(4) . . . . ?
Mo1 N10 C50 C49 -37.7(4) . . . . ?
N11 C49 C50 N10 49.1(5) . . . . ?
Si2 N12 C51 C52 152.8(3) . . . . ?
Mo1 N12 C51 C52 -33.6(5) . . . . ?
C54 N10 C52 C51 -154.9(4) . . . . ?
C50 N10 C52 C51 79.6(5) . . . . ?
Mo1 N10 C52 C51 -37.1(4) . . . . ?
N12 C51 C52 N10 47.1(5) . . . . ?
Si3 N13 C53 C54 155.0(3) . . . . ?
Mo1 N13 C53 C54 -32.1(5) . . . . ?
C52 N10 C54 C53 79.5(5) . . . . ?
C50 N10 C54 C53 -155.1(4) . . . . ?
Mo1 N10 C54 C53 -38.0(4) . . . . ?
N13 C53 C54 N10 46.7(5) . . . . ?
C1S C2S C3S C4S 155(2) . . . . ?
C2S C3S C4S C5S -157(3) . . . . ?
C6S C7S C8S C9S 167.8(18) . . . . ?
C7S C8S C9S C10S -180(2) . . . . ?
C10D O6D C7D C8D -6(2) . . . . ?
O6D C7D C8D C9D 2(3) . . . . ?
C7D C8D C9D C10D 3(3) . . . . ?
C7D O6D C10D C9D 8(3) . . . . ?
C8D C9D C10D O6D -7(3) . . . . ?
C11S C12S C13S C14S 170.6(19) . . . . ?
C12S C13S C14S C15S 90(2) . . . . ?
C11D C12D C13D C14D 169.1(14) . . . . ?
C12D C13D C14D C15D -166.5(14) . . . . ?
