#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518000.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_4518000
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            'C74.94 H143.76 B Fe Mo N14 O0.56 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                90.5290(10)
_cell_angle_beta                 102.1060(10)
_cell_angle_gamma                114.5640(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5835(6)
_cell_length_b                   15.7173(7)
_cell_length_c                   20.1840(9)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.47
_cell_volume                     4370.4(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 0.997
_diffrn_measurement_details
'0.50 degree frames measured for 2 seconds each'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.038
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20074
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+13.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13722
_reflns_number_total             20074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           63_1
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518000
_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   0.910
_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 0.43725(4) 0.22274(4) 0.33454(3) 0.01145(13) Uani 1 1 d . . . . .
N1 N 0.3471(2) 0.0947(2) 0.43201(17) 0.0135(6) Uani 1 1 d . . . . .
N2 N 0.3930(2) 0.0175(2) 0.36829(17) 0.0142(6) Uani 1 1 d . . . . .
N3 N 0.4354(2) 0.2639(2) 0.47494(17) 0.0133(6) Uani 1 1 d . . . . .
N4 N 0.5737(2) 0.3668(2) 0.46065(17) 0.0123(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2020(2) 0.39470(17) 0.0137(6) Uani 1 1 d . . . . .
N6 N 0.2384(2) 0.2346(2) 0.29132(18) 0.0161(7) Uani 1 1 d . . . . .
N7 N 0.6272(3) 0.2189(3) 0.32596(19) 0.0197(7) Uani 1 1 d . . . . .
N8 N 0.3649(3) 0.1237(3) 0.19085(18) 0.0192(7) Uani 1 1 d . . . . .
N9 N 0.5040(3) 0.4023(2) 0.26654(19) 0.0187(7) Uani 1 1 d . . . . .
B1 B 0.3335(3) 0.1804(3) 0.4583(2) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.3923(3) 0.1030(3) 0.3802(2) 0.0130(7) Uani 1 1 d . . . . .
C2 C 0.3163(3) 0.0037(3) 0.4498(2) 0.0169(8) Uani 1 1 d . . . . .
H2 H 0.280264 -0.020261 0.483310 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3455(3) -0.0453(3) 0.4120(2) 0.0170(8) Uani 1 1 d . . . . .
C4 C 0.3351(3) -0.1447(3) 0.4180(2) 0.0206(9) Uani 1 1 d . . . . .
H4 H 0.354214 -0.164604 0.378338 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4024(4) -0.1494(3) 0.4831(3) 0.0273(10) Uani 1 1 d . . . . .
H5A H 0.468718 -0.102391 0.485491 0.041 Uiso 1 1 calc R U . . .
H5B H 0.400980 -0.212288 0.483072 0.041 Uiso 1 1 calc R U . . .
H5C H 0.380682 -0.136474 0.522684 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2296(4) -0.2122(3) 0.4152(3) 0.0365(13) Uani 1 1 d . . . . .
H6A H 0.188174 -0.211045 0.371742 0.055 Uiso 1 1 calc R U . . .
H6B H 0.208679 -0.192592 0.452850 0.055 Uiso 1 1 calc R U . . .
H6C H 0.224453 -0.276107 0.419391 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4318(3) -0.0077(3) 0.3146(2) 0.0188(8) Uani 1 1 d . . . . .
H7 H 0.459348 0.050135 0.291356 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5157(4) -0.0330(3) 0.3439(3) 0.0266(10) Uani 1 1 d . . . . .
H8A H 0.563131 0.016135 0.379921 0.040 Uiso 1 1 calc R U . . .
H8B H 0.547038 -0.037984 0.307641 0.040 Uiso 1 1 calc R U . . .
H8C H 0.490923 -0.093318 0.362924 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3514(4) -0.0829(3) 0.2602(2) 0.0278(10) Uani 1 1 d . . . . .
H9A H 0.317661 -0.053410 0.228859 0.042 Uiso 1 1 calc R U . . .
H9B H 0.305041 -0.129950 0.282200 0.042 Uiso 1 1 calc R U . . .
H9C H 0.379840 -0.113540 0.234838 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4888(3) 0.2914(3) 0.4282(2) 0.0114(7) Uani 1 1 d . . . . .
C11 C 0.4849(3) 0.3197(3) 0.5362(2) 0.0156(7) Uani 1 1 d . . . . .
H11 H 0.461919 0.313497 0.576756 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5724(3) 0.3849(3) 0.5288(2) 0.0149(7) Uani 1 1 d . . . . .
C13 C 0.6490(3) 0.4616(3) 0.5815(2) 0.0179(8) Uani 1 1 d . . . . .
H13 H 0.708887 0.489642 0.563498 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6738(3) 0.4209(3) 0.6475(2) 0.0247(10) Uani 1 1 d . . . . .
H14A H 0.693010 0.371030 0.637688 0.037 Uiso 1 1 calc R U . . .
H14B H 0.616827 0.394789 0.667089 0.037 Uiso 1 1 calc R U . . .
H14C H 0.727455 0.470829 0.680007 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6189(4) 0.5396(3) 0.5941(2) 0.0247(10) Uani 1 1 d . . . . .
H15A H 0.601305 0.562643 0.550778 0.037 Uiso 1 1 calc R U . . .
H15B H 0.672997 0.591327 0.624973 0.037 Uiso 1 1 calc R U . . .
H15C H 0.562908 0.515023 0.614855 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6559(3) 0.4180(3) 0.4295(2) 0.0150(8) Uani 1 1 d . . . . .
H16 H 0.635039 0.390216 0.380858 0.018 Uiso 1 1 calc R U . . .
C17 C 0.6764(3) 0.5214(3) 0.4281(2) 0.0230(9) Uani 1 1 d . . . . .
H17A H 0.614875 0.527273 0.417075 0.035 Uiso 1 1 calc R U . . .
H17B H 0.712901 0.547859 0.393511 0.035 Uiso 1 1 calc R U . . .
H17C H 0.714530 0.555719 0.472913 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7439(3) 0.4017(3) 0.4616(2) 0.0215(9) Uani 1 1 d . . . . .
H18A H 0.725635 0.333932 0.460381 0.032 Uiso 1 1 calc R U . . .
H18B H 0.768910 0.430364 0.509027 0.032 Uiso 1 1 calc R U . . .
H18C H 0.794318 0.430262 0.436217 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3090(3) 0.2225(3) 0.3382(2) 0.0134(7) Uani 1 1 d . . . . .
C20 C 0.1820(3) 0.1988(3) 0.3821(2) 0.0182(8) Uani 1 1 d . . . . .
H20 H 0.142070 0.184439 0.413794 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1575(3) 0.2187(3) 0.3189(2) 0.0184(8) Uani 1 1 d . . . . .
C22 C 0.0655(3) 0.2278(3) 0.2858(2) 0.0252(9) Uani 1 1 d . . . . .
H22 H 0.068703 0.244177 0.238353 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0579(5) 0.3064(5) 0.3248(3) 0.0524(17) Uani 1 1 d . . . . .
H23A H 0.113823 0.365959 0.324431 0.079 Uiso 1 1 calc R U . . .
H23B H 0.057128 0.292601 0.371998 0.079 Uiso 1 1 calc R U . . .
H23C H -0.002056 0.311385 0.303237 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0225(4) 0.1347(5) 0.2818(4) 0.0515(17) Uani 1 1 d . . . . .
H24A H -0.015870 0.085651 0.255868 0.077 Uiso 1 1 calc R U . . .
H24B H -0.081346 0.140867 0.259053 0.077 Uiso 1 1 calc R U . . .
H24C H -0.026850 0.117610 0.327956 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2442(3) 0.2578(3) 0.2217(2) 0.0175(8) Uani 1 1 d . . . . .
H25 H 0.308437 0.262517 0.216463 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1673(3) 0.1784(3) 0.1688(2) 0.0248(9) Uani 1 1 d . . . . .
H26A H 0.178727 0.121733 0.173570 0.037 Uiso 1 1 calc R U . . .
H26B H 0.170871 0.197312 0.122945 0.037 Uiso 1 1 calc R U . . .
H26C H 0.102761 0.165098 0.175837 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2449(3) 0.3535(3) 0.2099(2) 0.0242(9) Uani 1 1 d . . . . .
H27A H 0.299164 0.401988 0.243064 0.036 Uiso 1 1 calc R U . . .
H27B H 0.183700 0.352956 0.215395 0.036 Uiso 1 1 calc R U . . .
H27C H 0.252416 0.367327 0.163647 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2910(3) 0.1699(3) 0.5260(2) 0.0163(7) Uani 1 1 d . . . . .
C29 C 0.3098(3) 0.1175(3) 0.5780(2) 0.0227(9) Uani 1 1 d . . . . .
H29 H 0.341854 0.079599 0.570615 0.027 Uiso 1 1 calc R U . . .
C30 C 0.2844(4) 0.1177(4) 0.6395(2) 0.0290(10) Uani 1 1 d . . . . .
H30 H 0.297878 0.079688 0.672615 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2395(4) 0.1731(4) 0.6529(2) 0.0289(10) Uani 1 1 d . . . . .
H31A H 0.220905 0.172952 0.694871 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2219(3) 0.2291(3) 0.6038(2) 0.0250(9) Uani 1 1 d . . . . .
H32 H 0.191964 0.268519 0.612430 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2477(3) 0.2276(3) 0.5426(2) 0.0191(8) Uani 1 1 d . . . . .
H33A H 0.235888 0.267295 0.510218 0.023 Uiso 1 1 calc R U . . .
C34 C 0.5551(3) 0.2197(3) 0.3321(2) 0.0152(7) Uani 1 1 d . . . . .
C35 C 0.7155(3) 0.2243(3) 0.3079(2) 0.0233(9) Uani 1 1 d . . . . .
C36 C 0.7733(4) 0.1979(4) 0.3679(3) 0.0334(11) Uani 1 1 d . . . . .
H36A H 0.795071 0.245148 0.407174 0.050 Uiso 1 1 calc R U . . .
H36B H 0.829839 0.195412 0.355620 0.050 Uiso 1 1 calc R U . . .
H36C H 0.732175 0.136151 0.379729 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7714(4) 0.3246(4) 0.2920(3) 0.0321(11) Uani 1 1 d . . . . .
H37A H 0.786765 0.368895 0.331857 0.048 Uiso 1 1 calc R U . . .
H37B H 0.731587 0.338615 0.253174 0.048 Uiso 1 1 calc R U . . .
H37C H 0.831719 0.330586 0.280721 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6855(4) 0.1554(4) 0.2450(3) 0.0320(11) Uani 1 1 d . . . . .
H38A H 0.649737 0.174424 0.206708 0.048 Uiso 1 1 calc R U . . .
H38B H 0.643981 0.092144 0.254180 0.048 Uiso 1 1 calc R U . . .
H38C H 0.743534 0.155156 0.233587 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3885(3) 0.1583(3) 0.2465(2) 0.0164(7) Uani 1 1 d . . . . .
C40 C 0.3526(3) 0.0907(3) 0.1198(2) 0.0212(8) Uani 1 1 d . . . . .
C41 C 0.2534(4) 0.0069(4) 0.0961(3) 0.0360(12) Uani 1 1 d . . . . .
H41A H 0.250074 -0.043848 0.124756 0.054 Uiso 1 1 calc R U . . .
H41B H 0.244378 -0.015566 0.048525 0.054 Uiso 1 1 calc R U . . .
H41C H 0.202299 0.026317 0.099708 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4351(4) 0.0629(4) 0.1177(3) 0.0283(10) Uani 1 1 d . . . . .
H42A H 0.497407 0.118495 0.131722 0.042 Uiso 1 1 calc R U . . .
H42B H 0.427334 0.037363 0.071293 0.042 Uiso 1 1 calc R U . . .
H42C H 0.433475 0.015163 0.148924 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3614(4) 0.1730(4) 0.0779(2) 0.0296(10) Uani 1 1 d . . . . .
H43A H 0.427956 0.222447 0.091207 0.044 Uiso 1 1 calc R U . . .
H43B H 0.316213 0.198084 0.086282 0.044 Uiso 1 1 calc R U . . .
H43C H 0.345797 0.151309 0.029366 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4767(3) 0.3349(3) 0.2942(2) 0.0160(7) Uani 1 1 d . . . . .
C45 C 0.5411(3) 0.4778(3) 0.2236(2) 0.0217(9) Uani 1 1 d . . . . .
C46 C 0.5290(4) 0.5622(4) 0.2505(3) 0.0341(12) Uani 1 1 d . . . . .
H46A H 0.459983 0.545062 0.246691 0.051 Uiso 1 1 calc R U . . .
H46B H 0.555138 0.614622 0.223653 0.051 Uiso 1 1 calc R U . . .
H46C H 0.564208 0.581039 0.298384 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4827(4) 0.4412(4) 0.1513(3) 0.0320(11) Uani 1 1 d . . . . .
H47A H 0.414407 0.426414 0.148864 0.048 Uiso 1 1 calc R U . . .
H47B H 0.488108 0.384116 0.137240 0.048 Uiso 1 1 calc R U . . .
H47C H 0.507586 0.489158 0.120956 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6470(4) 0.5007(4) 0.2283(3) 0.0320(11) Uani 1 1 d . . . . .
H48A H 0.652065 0.445560 0.209892 0.048 Uiso 1 1 calc R U . . .
H48B H 0.682921 0.517949 0.276140 0.048 Uiso 1 1 calc R U . . .
H48C H 0.674346 0.553475 0.202025 0.048 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25893(3) 0.64727(3) 0.02979(2) 0.01788(11) Uani 1 1 d . . . . .
P1 P 0.32750(13) 0.67626(11) -0.05734(9) 0.0200(5) Uani 0.837(8) 1 d . . P A 1
N14 N 0.3731(12) 0.6966(12) -0.1183(7) 0.0256(13) Uani 0.837(8) 1 d . . P A 1
N14D N 0.309(2) 0.666(2) -0.0397(18) 0.0200(5) Uani 0.163(8) 1 d . . P A 2
P1D P 0.361(2) 0.687(2) -0.1063(12) 0.0256(13) Uani 0.163(8) 1 d . . P A 2
Si1 Si 0.22026(10) 0.43645(9) -0.03811(7) 0.0254(3) Uani 1 1 d . . . . .
Si2 Si 0.49360(9) 0.77916(9) 0.10039(6) 0.0213(3) Uani 1 1 d . . . . .
Si3 Si 0.15713(9) 0.76695(9) -0.06625(7) 0.0233(3) Uani 1 1 d . . . . .
N10 N 0.1877(3) 0.6169(3) 0.11784(18) 0.0188(7) Uani 1 1 d . . . . .
N11 N 0.2007(3) 0.5046(3) 0.0192(2) 0.0244(8) Uani 1 1 d . . . . .
N12 N 0.3763(3) 0.7138(3) 0.10853(19) 0.0220(7) Uani 1 1 d . . . . .
N13 N 0.1683(3) 0.7103(3) 0.0055(2) 0.0241(8) Uani 1 1 d . . . . .
C49 C 0.1339(3) 0.4587(3) 0.0630(2) 0.0238(9) Uani 1 1 d . . . . .
H49A H 0.132293 0.395906 0.070619 0.029 Uiso 1 1 calc R U . . .
H49B H 0.067578 0.449709 0.040147 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1664(4) 0.5183(3) 0.1316(3) 0.0318(10) Uani 1 1 d . . . . .
H50A H 0.114395 0.494608 0.156853 0.038 Uiso 1 1 calc R U . . .
H50B H 0.225121 0.515201 0.159583 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3586(3) 0.6970(3) 0.1768(2) 0.0230(9) Uani 1 1 d . . . . .
H51A H 0.405941 0.751416 0.209937 0.028 Uiso 1 1 calc R U . . .
H51B H 0.367705 0.640496 0.190884 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2569(4) 0.6827(4) 0.1772(2) 0.0301(10) Uani 1 1 d . . . . .
H52A H 0.240295 0.657115 0.219746 0.036 Uiso 1 1 calc R U . . .
H52B H 0.252676 0.743850 0.175419 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1168(4) 0.7155(4) 0.0578(2) 0.0261(9) Uani 1 1 d . . . . .
H53A H 0.054352 0.716709 0.035709 0.031 Uiso 1 1 calc R U . . .
H53B H 0.156396 0.774267 0.088949 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0978(4) 0.6298(4) 0.0989(3) 0.0328(11) Uani 1 1 d . . . . .
H54A H 0.077695 0.640522 0.140418 0.039 Uiso 1 1 calc R U . . .
H54B H 0.045107 0.572789 0.071026 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3506(4) 0.4701(4) -0.0325(3) 0.0323(11) Uani 1 1 d . . . . .
H55A H 0.378949 0.530655 -0.050693 0.048 Uiso 1 1 calc R U . . .
H55B H 0.357556 0.421860 -0.059156 0.048 Uiso 1 1 calc R U . . .
H55C H 0.384299 0.475563 0.015213 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1710(5) 0.3102(4) -0.0188(3) 0.0459(15) Uani 1 1 d . . . . .
H56A H 0.203602 0.306500 0.027425 0.069 Uiso 1 1 calc R U . . .
H56B H 0.182672 0.272239 -0.051610 0.069 Uiso 1 1 calc R U . . .
H56C H 0.101061 0.286240 -0.022320 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1594(4) 0.4375(4) -0.1283(3) 0.0398(13) Uani 1 1 d . . . . .
H57A H 0.190184 0.500551 -0.142411 0.060 Uiso 1 1 calc R U . . .
H57B H 0.090529 0.420708 -0.131599 0.060 Uiso 1 1 calc R U . . .
H57C H 0.165672 0.391855 -0.158046 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5480(4) 0.7059(4) 0.0691(3) 0.0307(11) Uani 1 1 d . . . . .
H58A H 0.514440 0.680168 0.021700 0.046 Uiso 1 1 calc R U . . .
H58B H 0.541119 0.654134 0.097395 0.046 Uiso 1 1 calc R U . . .
H58C H 0.616930 0.744779 0.071846 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5040(4) 0.8768(3) 0.0470(3) 0.0283(10) Uani 1 1 d . . . . .
H59A H 0.474119 0.851103 -0.000798 0.042 Uiso 1 1 calc R U . . .
H59B H 0.572721 0.919104 0.051842 0.042 Uiso 1 1 calc R U . . .
H59C H 0.470815 0.911859 0.061884 0.042 Uiso 1 1 calc R U . . .
C60 C 0.5745(4) 0.8388(4) 0.1864(3) 0.0389(13) Uani 1 1 d . . . . .
H60A H 0.552192 0.882411 0.203937 0.058 Uiso 1 1 calc R U . . .
H60B H 0.641352 0.873732 0.181951 0.058 Uiso 1 1 calc R U . . .
H60C H 0.571864 0.791297 0.217973 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1094(4) 0.6840(4) -0.1461(3) 0.0338(11) Uani 1 1 d . . . . .
H61A H 0.156628 0.659574 -0.150691 0.051 Uiso 1 1 calc R U . . .
H61B H 0.098684 0.717367 -0.185470 0.051 Uiso 1 1 calc R U . . .
H61C H 0.047952 0.631624 -0.143838 0.051 Uiso 1 1 calc R U . . .
C62 C 0.0654(4) 0.8162(4) -0.0667(3) 0.0333(11) Uani 1 1 d . . . . .
H62A H 0.001221 0.764446 -0.070083 0.050 Uiso 1 1 calc R U . . .
H62B H 0.063116 0.852406 -0.105756 0.050 Uiso 1 1 calc R U . . .
H62C H 0.084174 0.857405 -0.024391 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2718(4) 0.8703(3) -0.0718(3) 0.0274(10) Uani 1 1 d . . . . .
H63A H 0.318868 0.847985 -0.080617 0.041 Uiso 1 1 calc R U . . .
H63B H 0.298870 0.911394 -0.028774 0.041 Uiso 1 1 calc R U . . .
H63C H 0.257439 0.905478 -0.109079 0.041 Uiso 1 1 calc R U . . .
C1S C 0.042(3) -0.1392(19) 0.4743(14) 0.178(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.043019 -0.198871 0.486827 0.267 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.009791 -0.151283 0.433210 0.267 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.104529 -0.097594 0.465272 0.267 Uiso 0.5 1 calc R U P B -1
C2S C 0.0228(15) -0.0923(12) 0.5326(10) 0.105(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.039798 -0.135801 0.542071 0.126 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.074344 -0.082195 0.574083 0.126 Uiso 0.5 1 calc R U P B -1
C3S C 0.0195(15) -0.0034(13) 0.5197(10) 0.097(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.003238 -0.006158 0.469743 0.116 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.087410 0.045209 0.532108 0.116 Uiso 0.5 1 calc R U P B -1
C4S C -0.0371(17) 0.0323(14) 0.5508(10) 0.105(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.002606 0.068264 0.595445 0.126 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.094839 -0.021286 0.558927 0.126 Uiso 0.5 1 calc R U P B -1
C5S C -0.070(3) 0.096(2) 0.5055(16) 0.178(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.107704 0.118722 0.527816 0.267 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.012912 0.149725 0.498012 0.267 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.110290 0.060237 0.461519 0.267 Uiso 0.5 1 calc R U P B -1
C6S C 0.0663(15) 0.8566(18) 0.2490(12) 0.121(4) Uani 0.438(7) 1 d D U P C 1
H6S1 H 0.078232 0.835031 0.293936 0.181 Uiso 0.438(7) 1 calc R U P C 1
H6S2 H 0.059577 0.809428 0.213721 0.181 Uiso 0.438(7) 1 calc R U P C 1
H6S3 H 0.120818 0.916382 0.246826 0.181 Uiso 0.438(7) 1 calc R U P C 1
C7S C -0.0258(15) 0.8701(18) 0.2373(10) 0.121(3) Uani 0.438(7) 1 d D U P C 1
H7S1 H -0.019223 0.916808 0.273500 0.145 Uiso 0.438(7) 1 calc R U P C 1
H7S2 H -0.080481 0.809825 0.240386 0.145 Uiso 0.438(7) 1 calc R U P C 1
C8S C -0.0485(12) 0.9035(16) 0.1684(10) 0.113(4) Uani 0.438(7) 1 d D U P C 1
H8S1 H -0.039884 0.865659 0.132971 0.135 Uiso 0.438(7) 1 calc R U P C 1
H8S2 H -0.002701 0.970069 0.168982 0.135 Uiso 0.438(7) 1 calc R U P C 1
C9S C -0.1518(12) 0.8942(17) 0.1509(11) 0.122(5) Uani 0.438(7) 1 d D U P C 1
H9S1 H -0.197279 0.826891 0.147006 0.146 Uiso 0.438(7) 1 calc R U P C 1
H9S2 H -0.161537 0.927490 0.188495 0.146 Uiso 0.438(7) 1 calc R U P C 1
C10S C -0.1751(16) 0.9332(17) 0.0862(13) 0.153(9) Uani 0.438(7) 1 d D U P C 1
H10A H -0.242382 0.925433 0.077347 0.230 Uiso 0.438(7) 1 calc R U P C 1
H10B H -0.131292 1.000223 0.090006 0.230 Uiso 0.438(7) 1 calc R U P C 1
H10C H -0.167047 0.899588 0.048502 0.230 Uiso 0.438(7) 1 calc R U P C 1
O6D O 0.1245(6) 0.9578(6) 0.2862(5) 0.064(2) Uani 0.562(7) 1 d D U P C 2
C7D C 0.1217(9) 0.9362(9) 0.2191(6) 0.079(3) Uani 0.562(7) 1 d D U P C 2
H7D1 H 0.183611 0.933970 0.216928 0.095 Uiso 0.562(7) 1 calc R U P C 2
H7D2 H 0.116795 0.987464 0.192701 0.095 Uiso 0.562(7) 1 calc R U P C 2
C8D C 0.0402(12) 0.8455(12) 0.1859(10) 0.115(4) Uani 0.562(7) 1 d D U P C 2
H8D1 H 0.060393 0.793415 0.189057 0.138 Uiso 0.562(7) 1 calc R U P C 2
H8D2 H 0.014717 0.849701 0.137399 0.138 Uiso 0.562(7) 1 calc R U P C 2
C9D C -0.0331(10) 0.8329(15) 0.2270(9) 0.121(3) Uani 0.562(7) 1 d D U P C 2
H9D1 H -0.069248 0.765943 0.233255 0.145 Uiso 0.562(7) 1 calc R U P C 2
H9D2 H -0.079572 0.858393 0.205980 0.145 Uiso 0.562(7) 1 calc R U P C 2
C10D C 0.0325(10) 0.8903(12) 0.2935(8) 0.100(4) Uani 0.562(7) 1 d D U P C 2
H10D H -0.000306 0.923320 0.312579 0.119 Uiso 0.562(7) 1 calc R U P C 2
H10E H 0.042714 0.847107 0.326339 0.119 Uiso 0.562(7) 1 calc R U P C 2
C11S C 0.9334(16) 0.6592(17) 0.4762(10) 0.085(2) Uani 0.394(6) 1 d D U P D 1
H11B H 0.971899 0.721625 0.501760 0.128 Uiso 0.394(6) 1 calc R U P D 1
H11C H 0.864144 0.643477 0.469767 0.128 Uiso 0.394(6) 1 calc R U P D 1
H11D H 0.948390 0.612328 0.501506 0.128 Uiso 0.394(6) 1 calc R U P D 1
C12S C 0.9546(14) 0.6596(13) 0.4156(9) 0.085(2) Uani 0.394(6) 1 d D U P D 1
H12A H 0.940872 0.708401 0.390985 0.102 Uiso 0.394(6) 1 calc R U P D 1
H12B H 1.024994 0.677298 0.422678 0.102 Uiso 0.394(6) 1 calc R U P D 1
C13S C 0.9065(12) 0.5788(13) 0.3771(8) 0.085(2) Uani 0.394(6) 1 d D U P D 1
H13B H 0.836993 0.553780 0.377708 0.102 Uiso 0.394(6) 1 calc R U P D 1
H13C H 0.931082 0.533044 0.395997 0.102 Uiso 0.394(6) 1 calc R U P D 1
C14S C 0.9156(10) 0.5877(11) 0.3133(7) 0.062(2) Uani 0.394(6) 1 d D U P D 1
H14D H 0.854850 0.543271 0.281627 0.074 Uiso 0.394(6) 1 calc R U P D 1
H14E H 0.927202 0.652408 0.302623 0.074 Uiso 0.394(6) 1 calc R U P D 1
C15S C 0.9888(13) 0.5702(15) 0.3049(10) 0.069(2) Uani 0.394(6) 1 d D U P D 1
H15D H 0.995033 0.576933 0.257662 0.103 Uiso 0.394(6) 1 calc R U P D 1
H15E H 1.048983 0.614759 0.335844 0.103 Uiso 0.394(6) 1 calc R U P D 1
H15F H 0.976776 0.505841 0.314890 0.103 Uiso 0.394(6) 1 calc R U P D 1
C11D C 0.9802(11) 0.6631(11) 0.4931(8) 0.085(2) Uani 0.606(6) 1 d D U P D 2
H11E H 1.000633 0.662117 0.542363 0.128 Uiso 0.606(6) 1 calc R U P D 2
H11F H 1.012186 0.727410 0.481423 0.128 Uiso 0.606(6) 1 calc R U P D 2
H11G H 0.909612 0.641724 0.480095 0.128 Uiso 0.606(6) 1 calc R U P D 2
C12D C 1.0049(10) 0.6058(9) 0.4597(6) 0.085(2) Uani 0.606(6) 1 d D U P D 2
H12C H 1.075734 0.628177 0.477374 0.102 Uiso 0.606(6) 1 calc R U P D 2
H12D H 0.974325 0.543463 0.476061 0.102 Uiso 0.606(6) 1 calc R U P D 2
C13D C 0.9894(10) 0.5890(11) 0.3935(6) 0.085(2) Uani 0.606(6) 1 d D U P D 2
H13D H 1.015485 0.650920 0.375644 0.102 Uiso 0.606(6) 1 calc R U P D 2
H13E H 0.918189 0.560476 0.375223 0.102 Uiso 0.606(6) 1 calc R U P D 2
C14D C 1.0233(7) 0.5351(7) 0.3653(5) 0.062(2) Uani 0.606(6) 1 d D U P D 2
H14F H 0.986563 0.469231 0.373773 0.074 Uiso 0.606(6) 1 calc R U P D 2
H14G H 1.091905 0.554839 0.389406 0.074 Uiso 0.606(6) 1 calc R U P D 2
C15D C 1.0186(10) 0.5367(9) 0.2969(6) 0.069(2) Uani 0.606(6) 1 d D U P D 2
H15G H 1.045128 0.495077 0.282165 0.103 Uiso 0.606(6) 1 calc R U P D 2
H15H H 0.950837 0.515166 0.271922 0.103 Uiso 0.606(6) 1 calc R U P D 2
H15I H 1.056547 0.601072 0.287609 0.103 Uiso 0.606(6) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Fe1 C34 88.80(17) . . ?
C44 Fe1 C39 87.84(17) . . ?
C34 Fe1 C39 87.18(17) . . ?
C44 Fe1 C10 92.13(16) . . ?
C34 Fe1 C10 92.98(16) . . ?
C39 Fe1 C10 179.84(17) . . ?
C44 Fe1 C19 92.76(17) . . ?
C34 Fe1 C19 178.43(17) . . ?
C39 Fe1 C19 92.76(17) . . ?
C10 Fe1 C19 87.08(16) . . ?
C44 Fe1 C1 178.04(17) . . ?
C34 Fe1 C1 92.76(17) . . ?
C39 Fe1 C1 93.41(16) . . ?
C10 Fe1 C1 86.62(15) . . ?
C19 Fe1 C1 85.68(16) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 B1 119.1(3) . . ?
C2 N1 B1 131.3(3) . . ?
C1 N2 C3 110.3(3) . . ?
C1 N2 C7 125.1(3) . . ?
C3 N2 C7 124.5(3) . . ?
C10 N3 C11 110.4(3) . . ?
C10 N3 B1 121.9(3) . . ?
C11 N3 B1 127.8(3) . . ?
C10 N4 C12 110.2(3) . . ?
C10 N4 C16 124.9(3) . . ?
C12 N4 C16 124.9(3) . . ?
C19 N5 C20 109.5(3) . . ?
C19 N5 B1 119.6(3) . . ?
C20 N5 B1 130.8(3) . . ?
C19 N6 C21 110.3(3) . . ?
C19 N6 C25 125.1(3) . . ?
C21 N6 C25 124.6(3) . . ?
C34 N7 C35 170.8(4) . . ?
C39 N8 C40 169.9(4) . . ?
C44 N9 C45 170.6(4) . . ?
N3 B1 N5 106.4(3) . . ?
N3 B1 N1 106.0(3) . . ?
N5 B1 N1 104.2(3) . . ?
N3 B1 C28 107.7(3) . . ?
N5 B1 C28 115.4(3) . . ?
N1 B1 C28 116.4(3) . . ?
N1 C1 N2 105.7(3) . . ?
N1 C1 Fe1 121.2(3) . . ?
N2 C1 Fe1 133.0(3) . . ?
C3 C2 N1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.4(3) . . ?
C2 C3 C4 127.3(4) . . ?
N2 C3 C4 127.2(4) . . ?
C3 C4 C5 110.8(4) . . ?
C3 C4 C6 110.7(4) . . ?
C5 C4 C6 110.8(4) . . ?
C3 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 112.1(4) . . ?
N2 C7 C9 111.6(4) . . ?
C8 C7 C9 113.3(4) . . ?
N2 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.7(3) . . ?
N3 C10 Fe1 119.8(3) . . ?
N4 C10 Fe1 134.5(3) . . ?
C12 C11 N3 108.6(4) . . ?
C12 C11 H11 125.7 . . ?
N3 C11 H11 125.7 . . ?
C11 C12 N4 105.1(3) . . ?
C11 C12 C13 127.2(4) . . ?
N4 C12 C13 127.6(4) . . ?
C12 C13 C15 111.6(4) . . ?
C12 C13 C14 110.5(3) . . ?
C15 C13 C14 111.4(4) . . ?
C12 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C18 111.6(3) . . ?
N4 C16 C17 111.5(3) . . ?
C18 C16 C17 113.9(3) . . ?
N4 C16 H16 106.4 . . ?
C18 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N6 105.2(3) . . ?
N5 C19 Fe1 121.1(3) . . ?
N6 C19 Fe1 133.6(3) . . ?
C21 C20 N5 110.2(4) . . ?
C21 C20 H20 124.9 . . ?
N5 C20 H20 124.9 . . ?
C20 C21 N6 104.8(4) . . ?
C20 C21 C22 127.3(4) . . ?
N6 C21 C22 127.9(4) . . ?
C21 C22 C23 110.1(4) . . ?
C21 C22 C24 110.2(4) . . ?
C23 C22 C24 111.4(5) . . ?
C21 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
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 112.4(3) . . ?
N6 C25 C26 111.5(4) . . ?
C27 C25 C26 113.5(4) . . ?
N6 C25 H25 106.3 . . ?
C27 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.4(4) . . ?
C29 C28 B1 123.3(4) . . ?
C33 C28 B1 121.3(4) . . ?
C30 C29 C28 123.6(4) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 H31A 120.7 . . ?
C32 C31 H31A 120.7 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 122.9(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.4(4) . . ?
N7 C35 C38 108.1(4) . . ?
N7 C35 C36 107.8(4) . . ?
C38 C35 C36 110.8(4) . . ?
N7 C35 C37 107.7(4) . . ?
C38 C35 C37 110.0(4) . . ?
C36 C35 C37 112.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.6(4) . . ?
N8 C40 C43 107.4(4) . . ?
N8 C40 C42 107.1(4) . . ?
C43 C40 C42 109.9(4) . . ?
N8 C40 C41 108.8(4) . . ?
C43 C40 C41 111.9(4) . . ?
C42 C40 C41 111.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 Fe1 175.6(4) . . ?
N9 C45 C47 107.5(4) . . ?
N9 C45 C48 108.0(4) . . ?
C47 C45 C48 110.1(4) . . ?
N9 C45 C46 107.5(4) . . ?
C47 C45 C46 112.0(4) . . ?
C48 C45 C46 111.6(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 99.8(11) . . ?
N14D Mo1 N11 98.0(11) . . ?
N13 Mo1 N11 118.24(17) . . ?
N14D Mo1 N12 102.9(11) . . ?
N13 Mo1 N12 116.25(16) . . ?
N11 Mo1 N12 116.28(16) . . ?
N13 Mo1 P1 99.86(12) . . ?
N11 Mo1 P1 99.90(12) . . ?
N12 Mo1 P1 100.91(12) . . ?
N14D Mo1 N10 177.2(11) . . ?
N13 Mo1 N10 79.89(15) . . ?
N11 Mo1 N10 79.81(14) . . ?
N12 Mo1 N10 79.65(14) . . ?
P1 Mo1 N10 179.44(11) . . ?
N14 P1 Mo1 178.8(6) . . ?
P1D N14D Mo1 178(3) . . ?
N11 Si1 C55 113.1(2) . . ?
N11 Si1 C57 112.6(2) . . ?
C55 Si1 C57 108.9(3) . . ?
N11 Si1 C56 110.2(2) . . ?
C55 Si1 C56 104.4(3) . . ?
C57 Si1 C56 107.1(3) . . ?
N12 Si2 C59 112.9(2) . . ?
N12 Si2 C58 113.0(2) . . ?
C59 Si2 C58 110.4(2) . . ?
N12 Si2 C60 109.6(2) . . ?
C59 Si2 C60 104.6(3) . . ?
C58 Si2 C60 105.8(3) . . ?
N13 Si3 C61 111.7(2) . . ?
N13 Si3 C63 114.1(2) . . ?
C61 Si3 C63 109.7(2) . . ?
N13 Si3 C62 110.0(2) . . ?
C61 Si3 C62 105.5(3) . . ?
C63 Si3 C62 105.3(2) . . ?
C54 N10 C52 111.8(4) . . ?
C54 N10 C50 110.9(4) . . ?
C52 N10 C50 110.2(4) . . ?
C54 N10 Mo1 108.1(3) . . ?
C52 N10 Mo1 107.5(3) . . ?
C50 N10 Mo1 108.1(3) . . ?
C49 N11 Si1 119.5(3) . . ?
C49 N11 Mo1 115.2(3) . . ?
Si1 N11 Mo1 125.3(2) . . ?
C51 N12 Si2 119.1(3) . . ?
C51 N12 Mo1 115.6(3) . . ?
Si2 N12 Mo1 125.1(2) . . ?
C53 N13 Si3 118.9(3) . . ?
C53 N13 Mo1 115.8(3) . . ?
Si3 N13 Mo1 125.0(2) . . ?
N11 C49 C50 110.6(4) . . ?
N11 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
N11 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
N10 C50 C49 107.9(4) . . ?
N10 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
N10 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
N12 C51 C52 110.3(4) . . ?
N12 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N12 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 109.7(4) . . ?
N10 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
N10 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
N13 C53 C54 110.0(4) . . ?
N13 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
N13 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N10 C54 C53 108.5(4) . . ?
N10 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
N10 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
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 114.3(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 122.9(11) . . ?
C2S C3S H3S1 106.6 . . ?
C4S C3S H3S1 106.6 . . ?
C2S C3S H3S2 106.6 . . ?
C4S C3S H3S2 106.6 . . ?
H3S1 C3S H3S2 106.6 . . ?
C3S C4S C5S 111.6(9) . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C6S C7S C8S 112.1(9) . . ?
C6S C7S H7S1 109.2 . . ?
C8S C7S H7S1 109.2 . . ?
C6S C7S H7S2 109.2 . . ?
C8S C7S H7S2 109.2 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 110.8(9) . . ?
C7S C8S H8S1 109.5 . . ?
C9S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
C9S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 108.1 . . ?
C10S C9S C8S 112.9(9) . . ?
C10S C9S H9S1 109.0 . . ?
C8S C9S H9S1 109.0 . . ?
C10S C9S H9S2 109.0 . . ?
C8S C9S H9S2 109.0 . . ?
H9S1 C9S H9S2 107.8 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C7D O6D C10D 102.2(10) . . ?
O6D C7D C8D 114.6(11) . . ?
O6D C7D H7D1 108.6 . . ?
C8D C7D H7D1 108.6 . . ?
O6D C7D H7D2 108.6 . . ?
C8D C7D H7D2 108.6 . . ?
H7D1 C7D H7D2 107.6 . . ?
C7D C8D C9D 102.1(9) . . ?
C7D C8D H8D1 111.4 . . ?
C9D C8D H8D1 111.4 . . ?
C7D C8D H8D2 111.4 . . ?
C9D C8D H8D2 111.4 . . ?
H8D1 C8D H8D2 109.2 . . ?
C8D C9D C10D 100.6(10) . . ?
C8D C9D H9D1 111.7 . . ?
C10D C9D H9D1 111.7 . . ?
C8D C9D H9D2 111.7 . . ?
C10D C9D H9D2 111.7 . . ?
H9D1 C9D H9D2 109.4 . . ?
O6D C10D C9D 113.4(11) . . ?
O6D C10D H10D 108.9 . . ?
C9D C10D H10D 108.9 . . ?
O6D C10D H10E 108.9 . . ?
C9D C10D H10E 108.9 . . ?
H10D C10D H10E 107.7 . . ?
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 114.2(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 111.5(15) . . ?
C12S C13S H13B 109.3 . . ?
C14S C13S H13B 109.3 . . ?
C12S C13S H13C 109.3 . . ?
C14S C13S H13C 109.3 . . ?
H13B C13S H13C 108.0 . . ?
C15S C14S C13S 110.0(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 127.0(11) . . ?
C13D C12D H12C 105.5 . . ?
C11D C12D H12C 105.5 . . ?
C13D C12D H12D 105.6 . . ?
C11D C12D H12D 105.6 . . ?
H12C C12D H12D 106.1 . . ?
C12D C13D C14D 122.0(13) . . ?
C12D C13D H13D 106.8 . . ?
C14D C13D H13D 106.8 . . ?
C12D C13D H13E 106.8 . . ?
C14D C13D H13E 106.8 . . ?
H13D C13D H13E 106.7 . . ?
C13D C14D C15D 116.7(11) . . ?
C13D C14D H14F 108.1 . . ?
C15D C14D H14F 108.1 . . ?
C13D C14D H14G 108.1 . . ?
C15D C14D H14G 108.1 . . ?
H14F C14D H14G 107.3 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C44 1.867(4) . ?
Fe1 C34 1.867(4) . ?
Fe1 C39 1.877(4) . ?
Fe1 C10 1.997(4) . ?
Fe1 C19 2.014(4) . ?
Fe1 C1 2.022(4) . ?
N1 C1 1.357(5) . ?
N1 C2 1.384(5) . ?
N1 B1 1.554(5) . ?
N2 C1 1.368(5) . ?
N2 C3 1.407(5) . ?
N2 C7 1.470(5) . ?
N3 C10 1.345(5) . ?
N3 C11 1.383(5) . ?
N3 B1 1.546(5) . ?
N4 C10 1.378(5) . ?
N4 C12 1.409(5) . ?
N4 C16 1.475(5) . ?
N5 C19 1.355(5) . ?
N5 C20 1.373(5) . ?
N5 B1 1.550(6) . ?
N6 C19 1.372(5) . ?
N6 C21 1.412(5) . ?
N6 C25 1.467(5) . ?
N7 C34 1.162(5) . ?
N7 C35 1.466(5) . ?
N8 C39 1.158(5) . ?
N8 C40 1.467(5) . ?
N9 C44 1.162(5) . ?
N9 C45 1.467(5) . ?
B1 C28 1.621(6) . ?
C2 C3 1.346(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.511(6) . ?
C4 C5 1.523(6) . ?
C4 C6 1.530(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.526(6) . ?
C7 C9 1.530(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 1.363(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.501(6) . ?
C13 C15 1.520(6) . ?
C13 C14 1.530(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.514(6) . ?
C16 C17 1.523(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.330(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.515(6) . ?
C22 C23 1.517(7) . ?
C22 C24 1.519(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 1.522(6) . ?
C25 C26 1.526(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 1.398(6) . ?
C28 C33 1.410(6) . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C38 1.519(7) . ?
C35 C36 1.522(7) . ?
C35 C37 1.526(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 1.525(6) . ?
C40 C42 1.527(6) . ?
C40 C41 1.529(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 C47 1.510(7) . ?
C45 C48 1.517(7) . ?
C45 C46 1.524(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Mo1 N14D 1.71(4) . ?
Mo1 N13 2.024(4) . ?
Mo1 N11 2.029(4) . ?
Mo1 N12 2.031(4) . ?
Mo1 P1 2.2000(19) . ?
Mo1 N10 2.241(4) . ?
P1 N14 1.519(8) . ?
N14D P1D 1.68(4) . ?
Si1 N11 1.723(4) . ?
Si1 C55 1.852(5) . ?
Si1 C57 1.871(6) . ?
Si1 C56 1.884(6) . ?
Si2 N12 1.729(4) . ?
Si2 C59 1.854(5) . ?
Si2 C58 1.861(5) . ?
Si2 C60 1.884(5) . ?
Si3 N13 1.723(4) . ?
Si3 C61 1.871(5) . ?
Si3 C63 1.875(5) . ?
Si3 C62 1.887(5) . ?
N10 C54 1.470(6) . ?
N10 C52 1.475(6) . ?
N10 C50 1.486(6) . ?
N11 C49 1.470(6) . ?
N12 C51 1.467(6) . ?
N13 C53 1.474(6) . ?
C49 C50 1.530(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.543(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 1.527(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.444(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.458(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 1.508(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.515(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.517(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.488(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.382(8) . ?
O6D C10D 1.424(8) . ?
C7D C8D 1.487(8) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.498(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.515(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.332(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.313(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.329(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.322(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.343(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.310(8) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.344(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.369(8) . ?
C14D H14F 0.9900 . ?
C14D H14G 0.9900 . ?
C15D H15G 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 B1 N5 -54.5(5) . . . . ?
C11 N3 B1 N5 125.9(4) . . . . ?
C10 N3 B1 N1 56.0(5) . . . . ?
C11 N3 B1 N1 -123.6(4) . . . . ?
C10 N3 B1 C28 -178.8(3) . . . . ?
C11 N3 B1 C28 1.6(5) . . . . ?
C19 N5 B1 N3 53.2(4) . . . . ?
C20 N5 B1 N3 -131.6(4) . . . . ?
C19 N5 B1 N1 -58.6(4) . . . . ?
C20 N5 B1 N1 116.7(4) . . . . ?
C19 N5 B1 C28 172.5(3) . . . . ?
C20 N5 B1 C28 -12.2(6) . . . . ?
C1 N1 B1 N3 -53.1(5) . . . . ?
C2 N1 B1 N3 130.7(4) . . . . ?
C1 N1 B1 N5 59.0(4) . . . . ?
C2 N1 B1 N5 -117.2(4) . . . . ?
C1 N1 B1 C28 -172.8(3) . . . . ?
C2 N1 B1 C28 11.1(6) . . . . ?
C2 N1 C1 N2 -2.7(4) . . . . ?
B1 N1 C1 N2 -179.6(3) . . . . ?
C2 N1 C1 Fe1 174.6(3) . . . . ?
B1 N1 C1 Fe1 -2.4(5) . . . . ?
C3 N2 C1 N1 1.5(4) . . . . ?
C7 N2 C1 N1 177.8(3) . . . . ?
C3 N2 C1 Fe1 -175.3(3) . . . . ?
C7 N2 C1 Fe1 1.0(6) . . . . ?
C1 N1 C2 C3 2.9(5) . . . . ?
B1 N1 C2 C3 179.4(4) . . . . ?
N1 C2 C3 N2 -1.9(5) . . . . ?
N1 C2 C3 C4 174.7(4) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C7 N2 C3 C2 -176.1(4) . . . . ?
C1 N2 C3 C4 -176.4(4) . . . . ?
C7 N2 C3 C4 7.3(6) . . . . ?
C2 C3 C4 C5 -70.4(6) . . . . ?
N2 C3 C4 C5 105.5(5) . . . . ?
C2 C3 C4 C6 53.0(6) . . . . ?
N2 C3 C4 C6 -131.2(5) . . . . ?
C1 N2 C7 C8 118.6(4) . . . . ?
C3 N2 C7 C8 -65.7(5) . . . . ?
C1 N2 C7 C9 -113.1(4) . . . . ?
C3 N2 C7 C9 62.7(5) . . . . ?
C11 N3 C10 N4 -0.5(4) . . . . ?
B1 N3 C10 N4 179.7(3) . . . . ?
C11 N3 C10 Fe1 179.1(3) . . . . ?
B1 N3 C10 Fe1 -0.6(5) . . . . ?
C12 N4 C10 N3 0.7(4) . . . . ?
C16 N4 C10 N3 177.9(3) . . . . ?
C12 N4 C10 Fe1 -178.9(3) . . . . ?
C16 N4 C10 Fe1 -1.6(6) . . . . ?
C10 N3 C11 C12 0.2(5) . . . . ?
B1 N3 C11 C12 179.9(4) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
N3 C11 C12 C13 178.3(4) . . . . ?
C10 N4 C12 C11 -0.5(4) . . . . ?
C16 N4 C12 C11 -177.8(3) . . . . ?
C10 N4 C12 C13 -178.7(4) . . . . ?
C16 N4 C12 C13 4.1(6) . . . . ?
C11 C12 C13 C15 -72.4(6) . . . . ?
N4 C12 C13 C15 105.3(5) . . . . ?
C11 C12 C13 C14 52.1(6) . . . . ?
N4 C12 C13 C14 -130.1(4) . . . . ?
C10 N4 C16 C18 -111.7(4) . . . . ?
C12 N4 C16 C18 65.2(5) . . . . ?
C10 N4 C16 C17 119.7(4) . . . . ?
C12 N4 C16 C17 -63.4(5) . . . . ?
C20 N5 C19 N6 1.8(4) . . . . ?
B1 N5 C19 N6 178.0(3) . . . . ?
C20 N5 C19 Fe1 -174.9(3) . . . . ?
B1 N5 C19 Fe1 1.3(5) . . . . ?
C21 N6 C19 N5 -1.6(4) . . . . ?
C25 N6 C19 N5 -179.8(4) . . . . ?
C21 N6 C19 Fe1 174.4(3) . . . . ?
C25 N6 C19 Fe1 -3.8(6) . . . . ?
C19 N5 C20 C21 -1.3(5) . . . . ?
B1 N5 C20 C21 -177.0(4) . . . . ?
N5 C20 C21 N6 0.3(5) . . . . ?
N5 C20 C21 C22 -176.6(4) . . . . ?
C19 N6 C21 C20 0.9(5) . . . . ?
C25 N6 C21 C20 179.1(4) . . . . ?
C19 N6 C21 C22 177.7(4) . . . . ?
C25 N6 C21 C22 -4.1(7) . . . . ?
C20 C21 C22 C23 60.8(7) . . . . ?
N6 C21 C22 C23 -115.3(5) . . . . ?
C20 C21 C22 C24 -62.4(7) . . . . ?
N6 C21 C22 C24 121.4(5) . . . . ?
C19 N6 C25 C27 -115.9(4) . . . . ?
C21 N6 C25 C27 66.2(5) . . . . ?
C19 N6 C25 C26 115.3(4) . . . . ?
C21 N6 C25 C26 -62.6(5) . . . . ?
N3 B1 C28 C29 -86.6(5) . . . . ?
N5 B1 C28 C29 154.7(4) . . . . ?
N1 B1 C28 C29 32.2(6) . . . . ?
N3 B1 C28 C33 81.1(5) . . . . ?
N5 B1 C28 C33 -37.6(5) . . . . ?
N1 B1 C28 C33 -160.2(4) . . . . ?
C33 C28 C29 C30 3.1(7) . . . . ?
B1 C28 C29 C30 171.5(4) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
C29 C30 C31 C32 -0.9(8) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C28 1.0(7) . . . . ?
C29 C28 C33 C32 -2.9(6) . . . . ?
B1 C28 C33 C32 -171.6(4) . . . . ?
C39 N8 C40 C43 -66(2) . . . . ?
C39 N8 C40 C42 52(2) . . . . ?
C39 N8 C40 C41 173(2) . . . . ?
C55 Si1 N11 C49 -129.6(4) . . . . ?
C57 Si1 N11 C49 106.5(4) . . . . ?
C56 Si1 N11 C49 -13.1(5) . . . . ?
C55 Si1 N11 Mo1 53.1(3) . . . . ?
C57 Si1 N11 Mo1 -70.9(3) . . . . ?
C56 Si1 N11 Mo1 169.5(3) . . . . ?
C59 Si2 N12 C51 -128.3(3) . . . . ?
C58 Si2 N12 C51 105.5(4) . . . . ?
C60 Si2 N12 C51 -12.1(4) . . . . ?
C59 Si2 N12 Mo1 57.0(3) . . . . ?
C58 Si2 N12 Mo1 -69.1(3) . . . . ?
C60 Si2 N12 Mo1 173.2(3) . . . . ?
C61 Si3 N13 C53 -123.0(4) . . . . ?
C63 Si3 N13 C53 111.9(4) . . . . ?
C62 Si3 N13 C53 -6.2(4) . . . . ?
C61 Si3 N13 Mo1 64.0(3) . . . . ?
C63 Si3 N13 Mo1 -61.1(3) . . . . ?
C62 Si3 N13 Mo1 -179.2(3) . . . . ?
Si1 N11 C49 C50 148.4(4) . . . . ?
Mo1 N11 C49 C50 -34.0(5) . . . . ?
C54 N10 C50 C49 80.2(5) . . . . ?
C52 N10 C50 C49 -155.5(4) . . . . ?
Mo1 N10 C50 C49 -38.2(4) . . . . ?
N11 C49 C50 N10 47.6(5) . . . . ?
Si2 N12 C51 C52 152.7(3) . . . . ?
Mo1 N12 C51 C52 -32.1(5) . . . . ?
C54 N10 C52 C51 -156.1(4) . . . . ?
C50 N10 C52 C51 80.0(5) . . . . ?
Mo1 N10 C52 C51 -37.7(4) . . . . ?
N12 C51 C52 N10 46.3(5) . . . . ?
Si3 N13 C53 C54 154.9(3) . . . . ?
Mo1 N13 C53 C54 -31.4(5) . . . . ?
C52 N10 C54 C53 79.5(5) . . . . ?
C50 N10 C54 C53 -157.0(4) . . . . ?
Mo1 N10 C54 C53 -38.6(4) . . . . ?
N13 C53 C54 N10 46.3(5) . . . . ?
C1S C2S C3S C4S 152(2) . . . . ?
C2S C3S C4S C5S -151(3) . . . . ?
C6S C7S C8S C9S 166(2) . . . . ?
C7S C8S C9S C10S 175(2) . . . . ?
C10D O6D C7D C8D -12(2) . . . . ?
O6D C7D C8D C9D 25(2) . . . . ?
C7D C8D C9D C10D -25(2) . . . . ?
C7D O6D C10D C9D -7(2) . . . . ?
C8D C9D C10D O6D 21(3) . . . . ?
C11S C12S C13S C14S 168(2) . . . . ?
C12S C13S C14S C15S 93(2) . . . . ?
C11D C12D C13D C14D 175.3(15) . . . . ?
C12D C13D C14D C15D -168.2(14) . . . . ?
