#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/79/4517999.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_4517999
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                90.5300(10)
_cell_angle_beta                 102.1070(10)
_cell_angle_gamma                114.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5830(6)
_cell_length_b                   15.7178(7)
_cell_length_c                   20.1820(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.47
_cell_volume                     4370.1(3)
_computing_cell_refinement       'SAINT V8.38A (BrukerNano, 2017)'
_computing_data_collection       'BIS v6.2.9 (BrukerNano, 2018)'
_computing_data_reduction        'SAINT V8.38A (BrukerNano, 2017)'
_computing_publication_material  'APEX3 v2018.1-0 (BrukerNano, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.50 degree frames measured for 2 seconds each'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_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  0.7456
_exptl_absorpt_correction_T_min  0.6990
_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         1.794
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20069
_refine_ls_number_restraints     1102
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1013P)²+12.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13747
_reflns_number_total             20069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           63_0
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4517999
_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 0.43731(4) 0.22276(4) 0.33453(3) 0.01148(13) Uani 1 1 d . . . . .
N1 N 0.3470(2) 0.0946(2) 0.43176(17) 0.0139(6) Uani 1 1 d . . . . .
N2 N 0.3927(2) 0.0171(2) 0.36850(17) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.4352(2) 0.2639(2) 0.47482(17) 0.0127(6) Uani 1 1 d . . . . .
N4 N 0.5734(2) 0.3666(2) 0.46073(17) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.2736(2) 0.2019(2) 0.39476(17) 0.0136(6) Uani 1 1 d . . . . .
N6 N 0.2382(2) 0.2344(2) 0.29127(17) 0.0151(6) Uani 1 1 d . . . . .
N7 N 0.6270(3) 0.2187(3) 0.32584(19) 0.0194(7) Uani 1 1 d . . . . .
N8 N 0.3651(3) 0.1239(2) 0.19085(18) 0.0192(7) Uani 1 1 d . . . . .
N9 N 0.5040(3) 0.4023(2) 0.26653(19) 0.0201(7) Uani 1 1 d . . . . .
B1 B 0.3337(3) 0.1804(3) 0.4585(2) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.3924(3) 0.1032(3) 0.3802(2) 0.0128(7) Uani 1 1 d . . . . .
C2 C 0.3164(3) 0.0040(3) 0.4496(2) 0.0166(7) Uani 1 1 d . . . . .
H2 H 0.280671 -0.019864 0.483297 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3453(3) -0.0453(3) 0.4118(2) 0.0167(7) Uani 1 1 d . . . . .
C4 C 0.3350(3) -0.1450(3) 0.4176(2) 0.0207(8) Uani 1 1 d . . . . .
H4 H 0.353867 -0.165068 0.377884 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4026(4) -0.1493(3) 0.4829(3) 0.0271(10) Uani 1 1 d . . . . .
H5A H 0.468497 -0.100861 0.485938 0.041 Uiso 1 1 calc R U . . .
H5B H 0.403070 -0.211485 0.482340 0.041 Uiso 1 1 calc R U . . .
H5C H 0.379725 -0.138379 0.522430 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2294(4) -0.2120(3) 0.4153(3) 0.0380(13) Uani 1 1 d . . . . .
H6A H 0.187677 -0.210437 0.372087 0.057 Uiso 1 1 calc R U . . .
H6B H 0.209140 -0.192417 0.453297 0.057 Uiso 1 1 calc R U . . .
H6C H 0.223771 -0.276181 0.419077 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4317(3) -0.0079(3) 0.3145(2) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.459161 0.049957 0.291268 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5156(3) -0.0330(3) 0.3438(3) 0.0266(10) Uani 1 1 d . . . . .
H8A H 0.562393 0.015682 0.380304 0.040 Uiso 1 1 calc R U . . .
H8B H 0.547592 -0.036966 0.307721 0.040 Uiso 1 1 calc R U . . .
H8C H 0.490715 -0.093783 0.362201 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3516(4) -0.0828(3) 0.2604(2) 0.0266(10) Uani 1 1 d . . . . .
H9A H 0.317341 -0.053360 0.229347 0.040 Uiso 1 1 calc R U . . .
H9B H 0.305715 -0.130217 0.282381 0.040 Uiso 1 1 calc R U . . .
H9C H 0.380106 -0.112855 0.234558 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4892(3) 0.2916(3) 0.4282(2) 0.0120(7) Uani 1 1 d . . . . .
C11 C 0.4852(3) 0.3197(3) 0.5363(2) 0.0152(7) Uani 1 1 d . . . . .
H11 H 0.462355 0.313404 0.576932 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5723(3) 0.3848(3) 0.5289(2) 0.0147(7) Uani 1 1 d . . . . .
C13 C 0.6497(3) 0.4619(3) 0.5815(2) 0.0169(8) Uani 1 1 d . . . . .
H13 H 0.709535 0.490095 0.563422 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6743(4) 0.4213(3) 0.6475(2) 0.0256(10) Uani 1 1 d . . . . .
H14A H 0.694832 0.372363 0.638010 0.038 Uiso 1 1 calc R U . . .
H14B H 0.616794 0.394086 0.666509 0.038 Uiso 1 1 calc R U . . .
H14C H 0.726926 0.471547 0.680434 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6185(4) 0.5395(3) 0.5941(2) 0.0252(10) Uani 1 1 d . . . . .
H15A H 0.600830 0.562523 0.550707 0.038 Uiso 1 1 calc R U . . .
H15B H 0.672174 0.591484 0.625045 0.038 Uiso 1 1 calc R U . . .
H15C H 0.562359 0.514423 0.614631 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6554(3) 0.4177(3) 0.4294(2) 0.0159(8) Uani 1 1 d . . . . .
H16 H 0.634413 0.389801 0.380801 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6762(3) 0.5213(3) 0.4279(2) 0.0234(9) Uani 1 1 d . . . . .
H17A H 0.615148 0.527792 0.421038 0.035 Uiso 1 1 calc R U . . .
H17B H 0.707384 0.546006 0.390485 0.035 Uiso 1 1 calc R U . . .
H17C H 0.719414 0.556634 0.471256 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7440(3) 0.4017(3) 0.4615(2) 0.0206(9) Uani 1 1 d . . . . .
H18A H 0.725962 0.334022 0.460339 0.031 Uiso 1 1 calc R U . . .
H18B H 0.769163 0.430554 0.508858 0.031 Uiso 1 1 calc R U . . .
H18C H 0.794200 0.430342 0.435919 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3091(3) 0.2223(3) 0.3382(2) 0.0132(7) Uani 1 1 d . . . . .
C20 C 0.1819(3) 0.1986(3) 0.3823(2) 0.0183(8) Uani 1 1 d . . . . .
H20 H 0.141909 0.183854 0.414015 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1575(3) 0.2189(3) 0.3193(2) 0.0184(8) Uani 1 1 d . . . . .
C22 C 0.0654(3) 0.2278(3) 0.2858(2) 0.0258(9) Uani 1 1 d . . . . .
H22 H 0.068692 0.244034 0.238365 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0582(5) 0.3064(5) 0.3247(3) 0.0524(17) Uani 1 1 d . . . . .
H23A H 0.114420 0.365769 0.324413 0.079 Uiso 1 1 calc R U . . .
H23B H 0.057034 0.292583 0.371790 0.079 Uiso 1 1 calc R U . . .
H23C H -0.001492 0.311831 0.302910 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0225(4) 0.1352(5) 0.2820(4) 0.0509(16) Uani 1 1 d . . . . .
H24A H -0.016671 0.086212 0.255381 0.076 Uiso 1 1 calc R U . . .
H24B H -0.081373 0.141884 0.259896 0.076 Uiso 1 1 calc R U . . .
H24C H -0.026265 0.117715 0.328092 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2447(3) 0.2581(3) 0.2217(2) 0.0175(8) Uani 1 1 d . . . . .
H25 H 0.308937 0.262938 0.216533 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1672(3) 0.1777(3) 0.1690(2) 0.0250(9) Uani 1 1 d . . . . .
H26A H 0.181245 0.122428 0.172263 0.038 Uiso 1 1 calc R U . . .
H26B H 0.167814 0.197550 0.123136 0.038 Uiso 1 1 calc R U . . .
H26C H 0.103199 0.161885 0.177944 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2449(4) 0.3538(3) 0.2099(2) 0.0255(10) Uani 1 1 d . . . . .
H27A H 0.297547 0.402035 0.244144 0.038 Uiso 1 1 calc R U . . .
H27B H 0.182639 0.352240 0.213692 0.038 Uiso 1 1 calc R U . . .
H27C H 0.254825 0.368741 0.164257 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2912(3) 0.1702(3) 0.5260(2) 0.0161(7) Uani 1 1 d . . . . .
C29 C 0.3104(3) 0.1177(3) 0.5780(2) 0.0225(9) Uani 1 1 d . . . . .
H29 H 0.342857 0.080271 0.570572 0.027 Uiso 1 1 calc R U . . .
C30 C 0.2845(4) 0.1175(3) 0.6397(2) 0.0290(10) Uani 1 1 d . . . . .
H30 H 0.297516 0.079237 0.672846 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2395(4) 0.1733(4) 0.6528(2) 0.0286(10) Uani 1 1 d . . . . .
H31A H 0.220871 0.173347 0.694756 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2221(3) 0.2291(3) 0.6041(2) 0.0246(9) Uani 1 1 d . . . . .
H32 H 0.192433 0.268628 0.612949 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2475(3) 0.2276(3) 0.5426(2) 0.0200(8) Uani 1 1 d . . . . .
H33A H 0.235100 0.266899 0.510138 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5551(3) 0.2195(3) 0.3319(2) 0.0149(7) Uani 1 1 d . . . . .
C35 C 0.7155(3) 0.2243(3) 0.3079(2) 0.0241(9) Uani 1 1 d . . . . .
C36 C 0.7734(4) 0.1977(4) 0.3681(3) 0.0346(11) Uani 1 1 d . . . . .
H36A H 0.794866 0.244709 0.407428 0.052 Uiso 1 1 calc R U . . .
H36B H 0.830116 0.195547 0.355831 0.052 Uiso 1 1 calc R U . . .
H36C H 0.732330 0.135790 0.379649 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7713(4) 0.3243(4) 0.2919(3) 0.0315(10) Uani 1 1 d . . . . .
H37A H 0.787821 0.368577 0.332083 0.047 Uiso 1 1 calc R U . . .
H37B H 0.730949 0.338719 0.253692 0.047 Uiso 1 1 calc R U . . .
H37C H 0.830932 0.329882 0.279772 0.047 Uiso 1 1 calc R U . . .
C38 C 0.6854(4) 0.1554(4) 0.2447(3) 0.0309(11) Uani 1 1 d . . . . .
H38A H 0.650102 0.174847 0.206371 0.046 Uiso 1 1 calc R U . . .
H38B H 0.643378 0.092192 0.253651 0.046 Uiso 1 1 calc R U . . .
H38C H 0.743359 0.154781 0.233454 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3883(3) 0.1583(3) 0.2467(2) 0.0157(7) Uani 1 1 d . . . . .
C40 C 0.3523(3) 0.0908(3) 0.1197(2) 0.0215(8) Uani 1 1 d . . . . .
C41 C 0.2536(4) 0.0072(4) 0.0962(3) 0.0341(11) Uani 1 1 d . . . . .
H41A H 0.249840 -0.042925 0.125637 0.051 Uiso 1 1 calc R U . . .
H41B H 0.245020 -0.016281 0.049026 0.051 Uiso 1 1 calc R U . . .
H41C H 0.202307 0.026860 0.098933 0.051 Uiso 1 1 calc R U . . .
C42 C 0.4356(4) 0.0630(4) 0.1177(3) 0.0293(10) Uani 1 1 d . . . . .
H42A H 0.497903 0.118213 0.133047 0.044 Uiso 1 1 calc R U . . .
H42B H 0.429001 0.039294 0.070968 0.044 Uiso 1 1 calc R U . . .
H42C H 0.432784 0.013860 0.147810 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3616(4) 0.1730(4) 0.0782(2) 0.0299(10) Uani 1 1 d . . . . .
H43A H 0.428446 0.221923 0.091245 0.045 Uiso 1 1 calc R U . . .
H43B H 0.317176 0.198845 0.087120 0.045 Uiso 1 1 calc R U . . .
H43C H 0.345196 0.151380 0.029623 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4772(3) 0.3350(3) 0.2941(2) 0.0155(7) Uani 1 1 d . . . . .
C45 C 0.5410(3) 0.4780(3) 0.2234(2) 0.0218(8) Uani 1 1 d . . . . .
C46 C 0.5288(4) 0.5621(3) 0.2501(3) 0.0345(11) Uani 1 1 d . . . . .
H46A H 0.460333 0.543450 0.249716 0.052 Uiso 1 1 calc R U . . .
H46B H 0.550006 0.612755 0.221003 0.052 Uiso 1 1 calc R U . . .
H46C H 0.568133 0.584208 0.296852 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4820(4) 0.4408(4) 0.1511(3) 0.0319(11) Uani 1 1 d . . . . .
H47A H 0.413761 0.425824 0.148953 0.048 Uiso 1 1 calc R U . . .
H47B H 0.487572 0.383777 0.137114 0.048 Uiso 1 1 calc R U . . .
H47C H 0.506448 0.488595 0.120558 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6466(4) 0.5010(4) 0.2286(3) 0.0326(11) Uani 1 1 d . . . . .
H48A H 0.651828 0.446694 0.208682 0.049 Uiso 1 1 calc R U . . .
H48B H 0.681784 0.515923 0.276571 0.049 Uiso 1 1 calc R U . . .
H48C H 0.674814 0.555277 0.203732 0.049 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25889(3) 0.64728(3) 0.02978(2) 0.01795(11) Uani 1 1 d . . . . .
P1 P 0.32747(13) 0.67617(11) -0.05733(9) 0.0193(5) Uani 0.828(8) 1 d . . P A 1
N14 N 0.3709(13) 0.6934(12) -0.1196(6) 0.0261(13) Uani 0.828(8) 1 d . . P A 1
N14D N 0.307(2) 0.668(2) -0.0393(16) 0.0193(5) Uani 0.172(8) 1 d . . P A 2
P1D P 0.366(2) 0.693(2) -0.1040(10) 0.0261(13) Uani 0.172(8) 1 d . . P A 2
Si1 Si 0.22030(10) 0.43642(9) -0.03811(7) 0.0259(3) Uani 1 1 d . . . . .
Si2 Si 0.49352(9) 0.77909(9) 0.10044(6) 0.0215(3) Uani 1 1 d . . . . .
Si3 Si 0.15711(9) 0.76692(9) -0.06620(6) 0.0231(3) Uani 1 1 d . . . . .
N10 N 0.1874(3) 0.6169(2) 0.11788(18) 0.0190(7) Uani 1 1 d . . . . .
N11 N 0.2008(3) 0.5047(3) 0.0191(2) 0.0251(8) Uani 1 1 d . . . . .
N12 N 0.3764(3) 0.7136(3) 0.10869(19) 0.0218(7) Uani 1 1 d . . . . .
N13 N 0.1683(3) 0.7104(3) 0.00571(19) 0.0234(7) Uani 1 1 d . . . . .
C49 C 0.1337(3) 0.4589(3) 0.0631(2) 0.0235(9) Uani 1 1 d . . . . .
H49A H 0.131585 0.395903 0.070529 0.028 Uiso 1 1 calc R U . . .
H49B H 0.067507 0.450455 0.040323 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1668(4) 0.5184(4) 0.1315(3) 0.0323(10) Uani 1 1 d . . . . .
H50A H 0.115389 0.494477 0.157197 0.039 Uiso 1 1 calc R U . . .
H50B H 0.225986 0.515552 0.158999 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3588(3) 0.6973(3) 0.1768(2) 0.0235(9) Uani 1 1 d . . . . .
H51A H 0.406137 0.751852 0.209790 0.028 Uiso 1 1 calc R U . . .
H51B H 0.367917 0.640881 0.191075 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2567(4) 0.6830(4) 0.1772(3) 0.0313(10) Uani 1 1 d . . . . .
H52A H 0.240181 0.657616 0.219849 0.038 Uiso 1 1 calc R U . . .
H52B H 0.252443 0.744130 0.175297 0.038 Uiso 1 1 calc R U . . .
C53 C 0.1167(3) 0.7155(3) 0.0581(2) 0.0257(9) Uani 1 1 d . . . . .
H53A H 0.054134 0.716356 0.035970 0.031 Uiso 1 1 calc R U . . .
H53B H 0.156156 0.774226 0.089167 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0983(4) 0.6304(4) 0.0989(3) 0.0338(11) Uani 1 1 d . . . . .
H54A H 0.078205 0.641062 0.140401 0.041 Uiso 1 1 calc R U . . .
H54B H 0.045500 0.573378 0.071015 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3505(4) 0.4704(4) -0.0326(3) 0.0319(11) Uani 1 1 d . . . . .
H55A H 0.378125 0.529870 -0.052242 0.048 Uiso 1 1 calc R U . . .
H55B H 0.357711 0.421204 -0.057965 0.048 Uiso 1 1 calc R U . . .
H55C H 0.384687 0.478038 0.015252 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1709(5) 0.3104(4) -0.0188(4) 0.0471(15) Uani 1 1 d . . . . .
H56A H 0.201108 0.307030 0.028272 0.071 Uiso 1 1 calc R U . . .
H56B H 0.185281 0.272846 -0.050088 0.071 Uiso 1 1 calc R U . . .
H56C H 0.100423 0.285573 -0.024458 0.071 Uiso 1 1 calc R U . . .
C57 C 0.1590(4) 0.4368(4) -0.1283(3) 0.0367(12) Uani 1 1 d . . . . .
H57A H 0.191577 0.498766 -0.143449 0.055 Uiso 1 1 calc R U . . .
H57B H 0.090846 0.422987 -0.131061 0.055 Uiso 1 1 calc R U . . .
H57C H 0.162326 0.388741 -0.157613 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5479(4) 0.7059(4) 0.0687(3) 0.0306(10) Uani 1 1 d . . . . .
H58A H 0.514163 0.680265 0.021329 0.046 Uiso 1 1 calc R U . . .
H58B H 0.541319 0.654166 0.096941 0.046 Uiso 1 1 calc R U . . .
H58C H 0.616800 0.744934 0.071289 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5039(4) 0.8766(3) 0.0470(3) 0.0298(10) Uani 1 1 d . . . . .
H59A H 0.478519 0.851216 -0.001176 0.045 Uiso 1 1 calc R U . . .
H59B H 0.572292 0.921425 0.054425 0.045 Uiso 1 1 calc R U . . .
H59C H 0.466548 0.908682 0.059410 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5751(4) 0.8387(4) 0.1865(3) 0.0395(13) Uani 1 1 d . . . . .
H60A H 0.552841 0.882026 0.204396 0.059 Uiso 1 1 calc R U . . .
H60B H 0.641817 0.873833 0.181750 0.059 Uiso 1 1 calc R U . . .
H60C H 0.572976 0.791063 0.217893 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1092(4) 0.6841(4) -0.1462(3) 0.0344(11) Uani 1 1 d . . . . .
H61A H 0.157571 0.661864 -0.152025 0.052 Uiso 1 1 calc R U . . .
H61B H 0.095554 0.716757 -0.185305 0.052 Uiso 1 1 calc R U . . .
H61C H 0.049261 0.630237 -0.143049 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0654(4) 0.8160(4) -0.0666(3) 0.0331(11) Uani 1 1 d . . . . .
H62A H 0.001370 0.764211 -0.069450 0.050 Uiso 1 1 calc R U . . .
H62B H 0.062463 0.851551 -0.105977 0.050 Uiso 1 1 calc R U . . .
H62C H 0.084524 0.857746 -0.024542 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2717(3) 0.8701(3) -0.0720(3) 0.0279(10) Uani 1 1 d . . . . .
H63A H 0.318503 0.847614 -0.081217 0.042 Uiso 1 1 calc R U . . .
H63B H 0.299232 0.911019 -0.028888 0.042 Uiso 1 1 calc R U . . .
H63C H 0.257203 0.905451 -0.109081 0.042 Uiso 1 1 calc R U . . .
C1S C 0.044(3) -0.1377(19) 0.4721(14) 0.177(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.043903 -0.197887 0.483927 0.266 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.006414 -0.148293 0.430312 0.266 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.107279 -0.095613 0.464764 0.266 Uiso 0.5 1 calc R U P B -1
C2S C 0.0221(15) -0.0927(12) 0.5302(10) 0.106(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.041502 -0.136491 0.537964 0.127 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.072040 -0.083880 0.572370 0.127 Uiso 0.5 1 calc R U P B -1
C3S C 0.0200(15) -0.0029(13) 0.5179(10) 0.102(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.003152 -0.004868 0.468088 0.122 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.088106 0.045319 0.530323 0.122 Uiso 0.5 1 calc R U P B -1
C4S C -0.0361(17) 0.0326(14) 0.5504(10) 0.106(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.004241 0.068249 0.594970 0.127 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.093546 -0.021185 0.558739 0.127 Uiso 0.5 1 calc R U P B -1
C5S C -0.070(3) 0.096(2) 0.5058(16) 0.177(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.106882 0.119046 0.528746 0.266 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.012810 0.150287 0.498076 0.266 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.110508 0.060933 0.461878 0.266 Uiso 0.5 1 calc R U P B -1
C6S C 0.0658(15) 0.8523(18) 0.2466(13) 0.122(4) Uani 0.437(7) 1 d D U P C 1
H6S1 H 0.079111 0.830352 0.291193 0.183 Uiso 0.437(7) 1 calc R U P C 1
H6S2 H 0.056230 0.804787 0.210579 0.183 Uiso 0.437(7) 1 calc R U P C 1
H6S3 H 0.120784 0.911381 0.243647 0.183 Uiso 0.437(7) 1 calc R U P C 1
C7S C -0.0248(15) 0.8685(19) 0.2378(10) 0.122(3) Uani 0.437(7) 1 d D U P C 1
H7S1 H -0.015396 0.915699 0.274668 0.147 Uiso 0.437(7) 1 calc R U P C 1
H7S2 H -0.080000 0.809023 0.241575 0.147 Uiso 0.437(7) 1 calc R U P C 1
C8S C -0.0486(12) 0.9027(16) 0.1692(10) 0.112(4) Uani 0.437(7) 1 d D U P C 1
H8S1 H -0.002746 0.969331 0.170005 0.134 Uiso 0.437(7) 1 calc R U P C 1
H8S2 H -0.040628 0.865243 0.133216 0.134 Uiso 0.437(7) 1 calc R U P C 1
C9S C -0.1516(12) 0.8938(17) 0.1528(11) 0.123(5) Uani 0.437(7) 1 d D U P C 1
H9S1 H -0.197299 0.826425 0.148184 0.148 Uiso 0.437(7) 1 calc R U P C 1
H9S2 H -0.160965 0.926142 0.191129 0.148 Uiso 0.437(7) 1 calc R U P C 1
C10S C -0.1752(16) 0.9345(17) 0.0890(13) 0.151(8) Uani 0.437(7) 1 d D U P C 1
H10A H -0.242329 0.926915 0.080715 0.226 Uiso 0.437(7) 1 calc R U P C 1
H10B H -0.131154 1.001531 0.093549 0.226 Uiso 0.437(7) 1 calc R U P C 1
H10C H -0.167499 0.901787 0.050592 0.226 Uiso 0.437(7) 1 calc R U P C 1
O6D O 0.1241(6) 0.9585(6) 0.2861(5) 0.065(2) Uani 0.563(7) 1 d D U P C 2
C7D C 0.1214(9) 0.9352(9) 0.2194(6) 0.080(3) Uani 0.563(7) 1 d D U P C 2
H7D1 H 0.181405 0.928126 0.218631 0.096 Uiso 0.563(7) 1 calc R U P C 2
H7D2 H 0.122573 0.988668 0.193411 0.096 Uiso 0.563(7) 1 calc R U P C 2
C8D C 0.0370(12) 0.8485(13) 0.1831(9) 0.118(4) Uani 0.563(7) 1 d D U P C 2
H8D1 H 0.053745 0.794225 0.182779 0.141 Uiso 0.563(7) 1 calc R U P C 2
H8D2 H 0.012387 0.857568 0.135570 0.141 Uiso 0.563(7) 1 calc R U P C 2
C9D C -0.0351(10) 0.8356(16) 0.2255(9) 0.122(3) Uani 0.563(7) 1 d D U P C 2
H9D1 H -0.072604 0.768430 0.230449 0.147 Uiso 0.563(7) 1 calc R U P C 2
H9D2 H -0.080408 0.863284 0.206350 0.147 Uiso 0.563(7) 1 calc R U P C 2
C10D C 0.0325(10) 0.8897(12) 0.2923(8) 0.103(4) Uani 0.563(7) 1 d D U P C 2
H10D H 0.000470 0.921191 0.314012 0.124 Uiso 0.563(7) 1 calc R U P C 2
H10E H 0.043241 0.844467 0.322987 0.124 Uiso 0.563(7) 1 calc R U P C 2
C11S C 0.9345(16) 0.6626(17) 0.4755(10) 0.086(2) Uani 0.396(6) 1 d D U P D 1
H11B H 0.976629 0.724421 0.501150 0.129 Uiso 0.396(6) 1 calc R U P D 1
H11C H 0.866582 0.652252 0.468142 0.129 Uiso 0.396(6) 1 calc R U P D 1
H11D H 0.944198 0.613551 0.501344 0.129 Uiso 0.396(6) 1 calc R U P D 1
C12S C 0.9565(14) 0.6594(14) 0.4158(9) 0.086(2) Uani 0.396(6) 1 d D U P D 1
H12A H 0.948392 0.710635 0.391025 0.103 Uiso 0.396(6) 1 calc R U P D 1
H12B H 1.025824 0.672026 0.424148 0.103 Uiso 0.396(6) 1 calc R U P D 1
C13S C 0.9051(12) 0.5802(13) 0.3767(8) 0.086(2) Uani 0.396(6) 1 d D U P D 1
H13B H 0.835783 0.559485 0.376622 0.103 Uiso 0.396(6) 1 calc R U P D 1
H13C H 0.924992 0.531522 0.395692 0.103 Uiso 0.396(6) 1 calc R U P D 1
C14S C 0.9153(10) 0.5872(11) 0.3132(7) 0.063(2) Uani 0.396(6) 1 d D U P D 1
H14D H 0.854871 0.541913 0.281738 0.075 Uiso 0.396(6) 1 calc R U P D 1
H14E H 0.926538 0.651336 0.301403 0.075 Uiso 0.396(6) 1 calc R U P D 1
C15S C 0.9886(14) 0.5698(15) 0.3057(10) 0.069(2) Uani 0.396(6) 1 d D U P D 1
H15D H 0.994732 0.575365 0.258383 0.104 Uiso 0.396(6) 1 calc R U P D 1
H15E H 1.048553 0.615207 0.336313 0.104 Uiso 0.396(6) 1 calc R U P D 1
H15F H 0.976977 0.505922 0.316673 0.104 Uiso 0.396(6) 1 calc R U P D 1
C11D C 0.9793(11) 0.6595(11) 0.4930(8) 0.086(2) Uani 0.604(6) 1 d D U P D 2
H11E H 1.000108 0.656977 0.541965 0.129 Uiso 0.604(6) 1 calc R U P D 2
H11F H 1.010964 0.724431 0.482332 0.129 Uiso 0.604(6) 1 calc R U P D 2
H11G H 0.908717 0.637870 0.480307 0.129 Uiso 0.604(6) 1 calc R U P D 2
C12D C 1.0039(10) 0.6043(9) 0.4583(5) 0.086(2) Uani 0.604(6) 1 d D U P D 2
H12C H 1.074814 0.626963 0.475973 0.103 Uiso 0.604(6) 1 calc R U P D 2
H12D H 0.973830 0.541472 0.473973 0.103 Uiso 0.604(6) 1 calc R U P D 2
C13D C 0.9893(10) 0.5886(11) 0.3927(6) 0.086(2) Uani 0.604(6) 1 d D U P D 2
H13D H 1.016073 0.650692 0.375239 0.103 Uiso 0.604(6) 1 calc R U P D 2
H13E H 0.918209 0.560383 0.373942 0.103 Uiso 0.604(6) 1 calc R U P D 2
C14D C 1.0233(8) 0.5349(7) 0.3652(5) 0.063(2) Uani 0.604(6) 1 d D U P D 2
H14F H 0.987012 0.469029 0.373859 0.075 Uiso 0.604(6) 1 calc R U P D 2
H14G H 1.092160 0.555069 0.389029 0.075 Uiso 0.604(6) 1 calc R U P D 2
C15D C 1.0178(10) 0.5366(9) 0.2971(6) 0.069(2) Uani 0.604(6) 1 d D U P D 2
H15G H 1.044400 0.495269 0.281983 0.104 Uiso 0.604(6) 1 calc R U P D 2
H15H H 0.949834 0.514784 0.272558 0.104 Uiso 0.604(6) 1 calc R U P D 2
H15I H 1.055266 0.601056 0.287769 0.104 Uiso 0.604(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 88.63(17) . . ?
C44 Fe1 C39 87.92(17) . . ?
C34 Fe1 C39 87.17(17) . . ?
C44 Fe1 C10 92.04(16) . . ?
C34 Fe1 C10 93.02(16) . . ?
C39 Fe1 C10 179.80(17) . . ?
C44 Fe1 C19 93.09(16) . . ?
C34 Fe1 C19 178.26(16) . . ?
C39 Fe1 C19 92.64(16) . . ?
C10 Fe1 C19 87.17(16) . . ?
C44 Fe1 C1 178.15(17) . . ?
C34 Fe1 C1 92.77(16) . . ?
C39 Fe1 C1 93.36(16) . . ?
C10 Fe1 C1 86.67(15) . . ?
C19 Fe1 C1 85.52(16) . . ?
C1 N1 C2 109.8(3) . . ?
C1 N1 B1 119.0(3) . . ?
C2 N1 B1 131.1(3) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C7 124.7(3) . . ?
C3 N2 C7 124.6(3) . . ?
C10 N3 C11 110.1(3) . . ?
C10 N3 B1 122.3(3) . . ?
C11 N3 B1 127.7(3) . . ?
C10 N4 C12 110.5(3) . . ?
C10 N4 C16 124.5(3) . . ?
C12 N4 C16 125.0(3) . . ?
C19 N5 C20 109.7(3) . . ?
C19 N5 B1 119.6(3) . . ?
C20 N5 B1 130.5(3) . . ?
C19 N6 C21 110.2(3) . . ?
C19 N6 C25 124.8(3) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 170.8(4) . . ?
C39 N8 C40 170.4(4) . . ?
C44 N9 C45 170.4(4) . . ?
N3 B1 N5 106.1(3) . . ?
N3 B1 N1 106.2(3) . . ?
N5 B1 N1 103.8(3) . . ?
N3 B1 C28 107.8(3) . . ?
N5 B1 C28 115.3(3) . . ?
N1 B1 C28 116.7(3) . . ?
N1 C1 N2 105.2(3) . . ?
N1 C1 Fe1 121.5(3) . . ?
N2 C1 Fe1 133.3(3) . . ?
C3 C2 N1 109.1(4) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N2 105.3(3) . . ?
C2 C3 C4 127.6(4) . . ?
N2 C3 C4 126.9(4) . . ?
C3 C4 C5 110.6(3) . . ?
C3 C4 C6 110.3(4) . . ?
C5 C4 C6 110.8(4) . . ?
C3 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C6 C4 H4 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 111.6(4) . . ?
N2 C7 C8 112.0(4) . . ?
C9 C7 C8 113.4(4) . . ?
N2 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
C8 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 119.5(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.7(3) . . ?
C12 C11 H11 125.7 . . ?
N3 C11 H11 125.7 . . ?
C11 C12 N4 105.1(3) . . ?
C11 C12 C13 127.6(4) . . ?
N4 C12 C13 127.3(4) . . ?
C12 C13 C15 111.0(3) . . ?
C12 C13 C14 110.2(3) . . ?
C15 C13 C14 111.3(4) . . ?
C12 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C18 111.8(3) . . ?
N4 C16 C17 111.7(3) . . ?
C18 C16 C17 113.6(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 105.1(3) . . ?
N5 C19 Fe1 121.2(3) . . ?
N6 C19 Fe1 133.6(3) . . ?
C21 C20 N5 110.0(4) . . ?
C21 C20 H20 125.0 . . ?
N5 C20 H20 125.0 . . ?
C20 C21 N6 104.9(4) . . ?
C20 C21 C22 127.5(4) . . ?
N6 C21 C22 127.6(4) . . ?
C23 C22 C24 111.4(5) . . ?
C23 C22 C21 109.7(4) . . ?
C24 C22 C21 110.4(4) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C21 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 112.5(3) . . ?
N6 C25 C26 110.7(4) . . ?
C27 C25 C26 113.8(4) . . ?
N6 C25 H25 106.4 . . ?
C27 C25 H25 106.4 . . ?
C26 C25 H25 106.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.5(4) . . ?
C29 C28 B1 122.9(4) . . ?
C33 C28 B1 121.6(4) . . ?
C30 C29 C28 123.4(4) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31A 120.5 . . ?
C30 C31 H31A 120.5 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 122.8(4) . . ?
C32 C33 H33A 118.6 . . ?
C28 C33 H33A 118.6 . . ?
N7 C34 Fe1 175.4(4) . . ?
N7 C35 C37 107.9(4) . . ?
N7 C35 C38 107.9(4) . . ?
C37 C35 C38 109.8(4) . . ?
N7 C35 C36 107.9(4) . . ?
C37 C35 C36 112.3(4) . . ?
C38 C35 C36 110.8(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 174.1(4) . . ?
N8 C40 C43 107.3(4) . . ?
N8 C40 C41 108.9(4) . . ?
C43 C40 C41 112.4(4) . . ?
N8 C40 C42 106.8(4) . . ?
C43 C40 C42 109.7(4) . . ?
C41 C40 C42 111.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 Fe1 176.0(4) . . ?
N9 C45 C48 107.7(4) . . ?
N9 C45 C47 107.2(4) . . ?
C48 C45 C47 110.7(4) . . ?
N9 C45 C46 107.6(4) . . ?
C48 C45 C46 111.5(4) . . ?
C47 C45 C46 111.9(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 98.7(10) . . ?
N14D Mo1 N11 99.0(10) . . ?
N13 Mo1 N11 118.32(16) . . ?
N14D Mo1 N12 103.1(10) . . ?
N13 Mo1 N12 116.25(15) . . ?
N11 Mo1 N12 116.14(16) . . ?
N13 Mo1 P1 99.98(12) . . ?
N11 Mo1 P1 99.83(12) . . ?
N12 Mo1 P1 100.94(11) . . ?
N14D Mo1 N10 177.2(10) . . ?
N13 Mo1 N10 79.75(14) . . ?
N11 Mo1 N10 79.85(14) . . ?
N12 Mo1 N10 79.67(14) . . ?
P1 Mo1 N10 179.39(11) . . ?
N14 P1 Mo1 177.6(7) . . ?
Mo1 N14D P1D 175(2) . . ?
N11 Si1 C55 113.0(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 109.0(2) . . ?
N11 Si1 C56 110.2(2) . . ?
C55 Si1 C56 104.7(3) . . ?
C57 Si1 C56 106.8(3) . . ?
N12 Si2 C59 113.0(2) . . ?
N12 Si2 C58 113.0(2) . . ?
C59 Si2 C58 110.1(2) . . ?
N12 Si2 C60 109.8(2) . . ?
C59 Si2 C60 104.8(3) . . ?
C58 Si2 C60 105.6(3) . . ?
N13 Si3 C61 112.0(2) . . ?
N13 Si3 C63 114.1(2) . . ?
C61 Si3 C63 109.6(2) . . ?
N13 Si3 C62 109.9(2) . . ?
C61 Si3 C62 105.3(3) . . ?
C63 Si3 C62 105.5(2) . . ?
C54 N10 C52 111.6(4) . . ?
C54 N10 C50 111.7(4) . . ?
C52 N10 C50 110.3(4) . . ?
C54 N10 Mo1 107.9(3) . . ?
C52 N10 Mo1 107.4(3) . . ?
C50 N10 Mo1 107.8(3) . . ?
C49 N11 Si1 119.5(3) . . ?
C49 N11 Mo1 115.0(3) . . ?
Si1 N11 Mo1 125.4(2) . . ?
C51 N12 Si2 119.2(3) . . ?
C51 N12 Mo1 115.7(3) . . ?
Si2 N12 Mo1 125.0(2) . . ?
C53 N13 Si3 119.1(3) . . ?
C53 N13 Mo1 115.8(3) . . ?
Si3 N13 Mo1 124.9(2) . . ?
N11 C49 C50 110.3(4) . . ?
N11 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N11 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N10 C50 C49 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 110.4(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 109.2(4) . . ?
N10 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
N10 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 114.0(9) . . ?
C3S C2S H2S1 108.7 . . ?
C1S C2S H2S1 108.7 . . ?
C3S C2S H2S2 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C4S 122.0(11) . . ?
C2S C3S H3S1 106.8 . . ?
C4S C3S H3S1 106.8 . . ?
C2S C3S H3S2 106.8 . . ?
C4S C3S H3S2 106.8 . . ?
H3S1 C3S H3S2 106.7 . . ?
C3S C4S C5S 111.3(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 . . ?
C6S C7S C8S 111.5(9) . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 108.0 . . ?
C9S C8S C7S 111.0(9) . . ?
C9S C8S H8S1 109.4 . . ?
C7S C8S H8S1 109.4 . . ?
C9S C8S H8S2 109.4 . . ?
C7S C8S H8S2 109.4 . . ?
H8S1 C8S H8S2 108.0 . . ?
C10S C9S C8S 112.8(9) . . ?
C10S C9S H9S1 109.0 . . ?
C8S C9S H9S1 109.0 . . ?
C10S C9S H9S2 109.0 . . ?
C8S C9S H9S2 109.0 . . ?
H9S1 C9S H9S2 107.8 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C7D O6D C10D 100.7(10) . . ?
O6D C7D C8D 116.7(11) . . ?
O6D C7D H7D1 108.1 . . ?
C8D C7D H7D1 108.1 . . ?
O6D C7D H7D2 108.1 . . ?
C8D C7D H7D2 108.1 . . ?
H7D1 C7D H7D2 107.3 . . ?
C7D C8D C9D 101.6(9) . . ?
C7D C8D H8D1 111.4 . . ?
C9D C8D H8D1 111.4 . . ?
C7D C8D H8D2 111.4 . . ?
C9D C8D H8D2 111.4 . . ?
H8D1 C8D H8D2 109.3 . . ?
C8D C9D C10D 100.3(10) . . ?
C8D C9D H9D1 111.7 . . ?
C10D C9D H9D1 111.7 . . ?
C8D C9D H9D2 111.7 . . ?
C10D C9D H9D2 111.7 . . ?
H9D1 C9D H9D2 109.5 . . ?
O6D C10D C9D 114.4(11) . . ?
O6D C10D H10D 108.7 . . ?
C9D C10D H10D 108.7 . . ?
O6D C10D H10E 108.7 . . ?
C9D C10D H10E 108.7 . . ?
H10D C10D H10E 107.6 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 115.3(15) . . ?
C13S C12S H12A 108.4 . . ?
C11S C12S H12A 108.4 . . ?
C13S C12S H12B 108.4 . . ?
C11S C12S H12B 108.4 . . ?
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 110.9(13) . . ?
C15S C14S H14D 109.5 . . ?
C13S C14S H14D 109.5 . . ?
C15S C14S H14E 109.5 . . ?
C13S C14S H14E 109.5 . . ?
H14D C14S H14E 108.0 . . ?
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 128.4(11) . . ?
C13D C12D H12C 105.2 . . ?
C11D C12D H12C 105.2 . . ?
C13D C12D H12D 105.2 . . ?
C11D C12D H12D 105.2 . . ?
H12C C12D H12D 105.9 . . ?
C12D C13D C14D 121.5(12) . . ?
C12D C13D H13D 107.0 . . ?
C14D C13D H13D 107.0 . . ?
C12D C13D H13E 107.0 . . ?
C14D C13D H13E 107.0 . . ?
H13D C13D H13E 106.7 . . ?
C13D C14D C15D 115.7(10) . . ?
C13D C14D H14F 108.3 . . ?
C15D C14D H14F 108.3 . . ?
C13D C14D H14G 108.3 . . ?
C15D C14D H14G 108.3 . . ?
H14F C14D H14G 107.4 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C44 1.868(4) . ?
Fe1 C34 1.868(4) . ?
Fe1 C39 1.873(4) . ?
Fe1 C10 1.998(4) . ?
Fe1 C19 2.012(4) . ?
Fe1 C1 2.020(4) . ?
N1 C1 1.353(5) . ?
N1 C2 1.380(5) . ?
N1 B1 1.556(5) . ?
N2 C1 1.374(5) . ?
N2 C3 1.398(5) . ?
N2 C7 1.477(5) . ?
N3 C10 1.348(5) . ?
N3 C11 1.387(5) . ?
N3 B1 1.544(5) . ?
N4 C10 1.372(5) . ?
N4 C12 1.409(5) . ?
N4 C16 1.473(5) . ?
N5 C19 1.354(5) . ?
N5 C20 1.376(5) . ?
N5 B1 1.553(6) . ?
N6 C19 1.376(5) . ?
N6 C21 1.416(5) . ?
N6 C25 1.470(5) . ?
N7 C34 1.159(5) . ?
N7 C35 1.466(5) . ?
N8 C39 1.162(5) . ?
N8 C40 1.467(5) . ?
N9 C44 1.160(5) . ?
N9 C45 1.472(5) . ?
B1 C28 1.617(6) . ?
C2 C3 1.344(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.516(5) . ?
C4 C5 1.526(6) . ?
C4 C6 1.532(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 1.523(6) . ?
C7 C8 1.524(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 1.357(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.508(5) . ?
C13 C15 1.526(6) . ?
C13 C14 1.528(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.519(6) . ?
C16 C17 1.524(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.331(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.515(6) . ?
C22 C23 1.512(7) . ?
C22 C24 1.515(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 1.524(6) . ?
C25 C26 1.533(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 1.399(6) . ?
C28 C33 1.410(6) . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.523(7) . ?
C35 C38 1.523(6) . ?
C35 C36 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 1.518(6) . ?
C40 C41 1.524(6) . ?
C40 C42 1.539(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C48 1.511(7) . ?
C45 C47 1.514(7) . ?
C45 C46 1.521(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Mo1 N14D 1.69(3) . ?
Mo1 N13 2.025(4) . ?
Mo1 N11 2.028(4) . ?
Mo1 N12 2.034(4) . ?
Mo1 P1 2.200(2) . ?
Mo1 N10 2.244(3) . ?
P1 N14 1.524(8) . ?
N14D P1D 1.70(3) . ?
Si1 N11 1.724(4) . ?
Si1 C55 1.849(5) . ?
Si1 C57 1.871(6) . ?
Si1 C56 1.882(6) . ?
Si2 N12 1.728(4) . ?
Si2 C59 1.854(5) . ?
Si2 C58 1.864(5) . ?
Si2 C60 1.887(5) . ?
Si3 N13 1.724(4) . ?
Si3 C61 1.872(5) . ?
Si3 C63 1.875(5) . ?
Si3 C62 1.885(5) . ?
N10 C54 1.464(6) . ?
N10 C52 1.477(6) . ?
N10 C50 1.485(6) . ?
N11 C49 1.475(6) . ?
N12 C51 1.462(6) . ?
N13 C53 1.475(6) . ?
C49 C50 1.525(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.533(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 1.528(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.448(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.464(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 1.511(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.518(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.516(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.488(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.378(8) . ?
O6D C10D 1.420(8) . ?
C7D C8D 1.488(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.502(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.513(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.325(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.305(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.324(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.316(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.330(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.298(8) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.338(8) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.360(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 -54.7(5) . . . . ?
C11 N3 B1 N5 126.4(4) . . . . ?
C10 N3 B1 N1 55.4(5) . . . . ?
C11 N3 B1 N1 -123.6(4) . . . . ?
C10 N3 B1 C28 -178.8(3) . . . . ?
C11 N3 B1 C28 2.3(5) . . . . ?
C19 N5 B1 N3 53.2(4) . . . . ?
C20 N5 B1 N3 -131.6(4) . . . . ?
C19 N5 B1 N1 -58.5(4) . . . . ?
C20 N5 B1 N1 116.6(4) . . . . ?
C19 N5 B1 C28 172.5(3) . . . . ?
C20 N5 B1 C28 -12.3(6) . . . . ?
C1 N1 B1 N3 -52.4(4) . . . . ?
C2 N1 B1 N3 130.7(4) . . . . ?
C1 N1 B1 N5 59.3(4) . . . . ?
C2 N1 B1 N5 -117.6(4) . . . . ?
C1 N1 B1 C28 -172.6(3) . . . . ?
C2 N1 B1 C28 10.5(6) . . . . ?
C2 N1 C1 N2 -2.4(4) . . . . ?
B1 N1 C1 N2 -179.9(3) . . . . ?
C2 N1 C1 Fe1 174.7(3) . . . . ?
B1 N1 C1 Fe1 -2.9(5) . . . . ?
C3 N2 C1 N1 1.5(4) . . . . ?
C7 N2 C1 N1 177.6(3) . . . . ?
C3 N2 C1 Fe1 -175.1(3) . . . . ?
C7 N2 C1 Fe1 1.0(6) . . . . ?
C1 N1 C2 C3 2.5(5) . . . . ?
B1 N1 C2 C3 179.7(4) . . . . ?
N1 C2 C3 N2 -1.5(4) . . . . ?
N1 C2 C3 C4 174.7(4) . . . . ?
C1 N2 C3 C2 0.0(4) . . . . ?
C7 N2 C3 C2 -176.1(4) . . . . ?
C1 N2 C3 C4 -176.3(4) . . . . ?
C7 N2 C3 C4 7.6(6) . . . . ?
C2 C3 C4 C5 -70.2(6) . . . . ?
N2 C3 C4 C5 105.3(5) . . . . ?
C2 C3 C4 C6 52.8(6) . . . . ?
N2 C3 C4 C6 -131.8(5) . . . . ?
C1 N2 C7 C9 -113.2(4) . . . . ?
C3 N2 C7 C9 62.4(5) . . . . ?
C1 N2 C7 C8 118.5(4) . . . . ?
C3 N2 C7 C8 -66.0(5) . . . . ?
C11 N3 C10 N4 -0.9(4) . . . . ?
B1 N3 C10 N4 -180.0(3) . . . . ?
C11 N3 C10 Fe1 178.9(3) . . . . ?
B1 N3 C10 Fe1 -0.2(5) . . . . ?
C12 N4 C10 N3 0.9(4) . . . . ?
C16 N4 C10 N3 178.1(3) . . . . ?
C12 N4 C10 Fe1 -178.8(3) . . . . ?
C16 N4 C10 Fe1 -1.6(6) . . . . ?
C10 N3 C11 C12 0.5(4) . . . . ?
B1 N3 C11 C12 179.6(4) . . . . ?
N3 C11 C12 N4 0.0(4) . . . . ?
N3 C11 C12 C13 178.1(4) . . . . ?
C10 N4 C12 C11 -0.6(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 -72.0(5) . . . . ?
N4 C12 C13 C15 105.7(5) . . . . ?
C11 C12 C13 C14 51.7(6) . . . . ?
N4 C12 C13 C14 -130.5(4) . . . . ?
C10 N4 C16 C18 -111.8(4) . . . . ?
C12 N4 C16 C18 65.0(5) . . . . ?
C10 N4 C16 C17 119.7(4) . . . . ?
C12 N4 C16 C17 -63.5(5) . . . . ?
C20 N5 C19 N6 1.9(4) . . . . ?
B1 N5 C19 N6 178.0(3) . . . . ?
C20 N5 C19 Fe1 -174.9(3) . . . . ?
B1 N5 C19 Fe1 1.2(5) . . . . ?
C21 N6 C19 N5 -1.4(4) . . . . ?
C25 N6 C19 N5 179.7(3) . . . . ?
C21 N6 C19 Fe1 174.8(3) . . . . ?
C25 N6 C19 Fe1 -4.1(6) . . . . ?
C19 N5 C20 C21 -1.7(5) . . . . ?
B1 N5 C20 C21 -177.3(4) . . . . ?
N5 C20 C21 N6 0.8(5) . . . . ?
N5 C20 C21 C22 -176.8(4) . . . . ?
C19 N6 C21 C20 0.4(5) . . . . ?
C25 N6 C21 C20 179.3(4) . . . . ?
C19 N6 C21 C22 178.0(4) . . . . ?
C25 N6 C21 C22 -3.1(7) . . . . ?
C20 C21 C22 C23 61.5(7) . . . . ?
N6 C21 C22 C23 -115.6(5) . . . . ?
C20 C21 C22 C24 -61.7(7) . . . . ?
N6 C21 C22 C24 121.2(5) . . . . ?
C19 N6 C25 C27 -116.0(4) . . . . ?
C21 N6 C25 C27 65.2(5) . . . . ?
C19 N6 C25 C26 115.4(4) . . . . ?
C21 N6 C25 C26 -63.3(5) . . . . ?
N3 B1 C28 C29 -86.8(5) . . . . ?
N5 B1 C28 C29 154.8(4) . . . . ?
N1 B1 C28 C29 32.5(6) . . . . ?
N3 B1 C28 C33 81.1(5) . . . . ?
N5 B1 C28 C33 -37.3(5) . . . . ?
N1 B1 C28 C33 -159.6(4) . . . . ?
C33 C28 C29 C30 3.2(7) . . . . ?
B1 C28 C29 C30 171.9(4) . . . . ?
C28 C29 C30 C31 -1.8(8) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 1.3(7) . . . . ?
C31 C32 C33 C28 0.4(7) . . . . ?
C29 C28 C33 C32 -2.5(6) . . . . ?
B1 C28 C33 C32 -171.4(4) . . . . ?
C55 Si1 N11 C49 -129.9(4) . . . . ?
C57 Si1 N11 C49 106.0(4) . . . . ?
C56 Si1 N11 C49 -13.2(5) . . . . ?
C55 Si1 N11 Mo1 52.9(3) . . . . ?
C57 Si1 N11 Mo1 -71.2(3) . . . . ?
C56 Si1 N11 Mo1 169.6(3) . . . . ?
C59 Si2 N12 C51 -128.1(3) . . . . ?
C58 Si2 N12 C51 106.1(4) . . . . ?
C60 Si2 N12 C51 -11.5(4) . . . . ?
C59 Si2 N12 Mo1 56.7(3) . . . . ?
C58 Si2 N12 Mo1 -69.1(3) . . . . ?
C60 Si2 N12 Mo1 173.3(3) . . . . ?
C61 Si3 N13 C53 -122.7(4) . . . . ?
C63 Si3 N13 C53 112.1(4) . . . . ?
C62 Si3 N13 C53 -6.1(4) . . . . ?
C61 Si3 N13 Mo1 64.0(3) . . . . ?
C63 Si3 N13 Mo1 -61.2(3) . . . . ?
C62 Si3 N13 Mo1 -179.4(3) . . . . ?
Si1 N11 C49 C50 148.1(3) . . . . ?
Mo1 N11 C49 C50 -34.4(5) . . . . ?
C54 N10 C50 C49 79.4(5) . . . . ?
C52 N10 C50 C49 -155.9(4) . . . . ?
Mo1 N10 C50 C49 -38.9(4) . . . . ?
N11 C49 C50 N10 48.5(5) . . . . ?
Si2 N12 C51 C52 152.5(3) . . . . ?
Mo1 N12 C51 C52 -31.8(5) . . . . ?
C54 N10 C52 C51 -155.8(4) . . . . ?
C50 N10 C52 C51 79.4(5) . . . . ?
Mo1 N10 C52 C51 -37.7(4) . . . . ?
N12 C51 C52 N10 46.3(5) . . . . ?
Si3 N13 C53 C54 155.0(3) . . . . ?
Mo1 N13 C53 C54 -31.1(5) . . . . ?
C52 N10 C54 C53 79.2(5) . . . . ?
C50 N10 C54 C53 -156.8(4) . . . . ?
Mo1 N10 C54 C53 -38.5(4) . . . . ?
N13 C53 C54 N10 46.2(5) . . . . ?
C1S C2S C3S C4S 154(2) . . . . ?
C2S C3S C4S C5S -151(3) . . . . ?
C6S C7S C8S C9S 165(2) . . . . ?
C7S C8S C9S C10S 175(2) . . . . ?
C10D O6D C7D C8D -6(2) . . . . ?
O6D C7D C8D C9D 20(2) . . . . ?
C7D C8D C9D C10D -23(2) . . . . ?
C7D O6D C10D C9D -11(2) . . . . ?
C8D C9D C10D O6D 23(3) . . . . ?
C11S C12S C13S C14S 167(2) . . . . ?
C12S C13S C14S C15S 89(2) . . . . ?
C11D C12D C13D C14D 176.2(15) . . . . ?
C12D C13D C14D C15D -169.2(14) . . . . ?
