#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518002.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_4518002
loop_
_publ_author_name
'Martinez, Jorge L.'
'Lutz, Sean A.'
'Beagan, Daniel M.'
'Gao, Xinfeng'
'Pink, Maren'
'Chen, Chun-Hsing'
'Carta, Veronica'
'Moënne-Loccoz, Pierre'
'Smith, Jeremy M.'
_publ_section_title
;
 Stabilization of the Dinitrogen Analogue, Phosphorus Nitride.
;
_journal_issue                   9
_journal_name_full               'ACS central science'
_journal_page_first              1572
_journal_page_last               1577
_journal_paper_doi               10.1021/acscentsci.0c00944
_journal_volume                  6
_journal_year                    2020
_chemical_formula_sum            'C75 H144 B Fe Mo N14 O0.5 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                90.5250(10)
_cell_angle_beta                 102.1100(10)
_cell_angle_gamma                114.5680(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5851(6)
_cell_length_b                   15.7181(7)
_cell_length_c                   20.1884(9)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.47
_cell_volume                     4371.8(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  0.1190
_diffrn_reflns_av_unetI/netI     0.0886
_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            142408
_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         27.508
_diffrn_reflns_theta_min         1.038
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.415
_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         1.750
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20077
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12937
_reflns_number_total             20077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           63_3
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_original_formula_sum        'C75 H144 B Fe Mo N14 O0.50 P Si3'
_cod_database_code               4518002
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43731(4) 0.22276(4) 0.33456(3) 0.01222(14) Uani 1 1 d . . . . .
N1 N 0.3475(2) 0.0948(2) 0.43170(17) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.3928(2) 0.0174(2) 0.36852(17) 0.0148(6) Uani 1 1 d . . . . .
N3 N 0.4352(2) 0.2640(2) 0.47491(17) 0.0132(6) Uani 1 1 d . . . . .
N4 N 0.5736(2) 0.3669(2) 0.46086(17) 0.0127(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2020(2) 0.39471(17) 0.0134(6) Uani 1 1 d . . . . .
N6 N 0.2385(2) 0.2349(2) 0.29130(17) 0.0160(6) Uani 1 1 d . . . . .
N7 N 0.6270(3) 0.2187(3) 0.32605(19) 0.0204(7) Uani 1 1 d . . . . .
N8 N 0.3650(3) 0.1238(2) 0.19083(18) 0.0194(7) Uani 1 1 d . . . . .
N9 N 0.5047(3) 0.4023(2) 0.26653(19) 0.0201(7) Uani 1 1 d . . . . .
B1 B 0.3335(3) 0.1804(3) 0.4584(2) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.3922(3) 0.1030(3) 0.3801(2) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.3165(3) 0.0040(3) 0.4499(2) 0.0171(8) Uani 1 1 d . . . . .
H2 H 0.280907 -0.019575 0.483617 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3451(3) -0.0454(3) 0.4118(2) 0.0168(8) Uani 1 1 d . . . . .
C4 C 0.3351(3) -0.1447(3) 0.4176(2) 0.0214(9) Uani 1 1 d . . . . .
H4 H 0.354109 -0.164554 0.377908 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4029(3) -0.1494(3) 0.4832(2) 0.0272(10) Uani 1 1 d . . . . .
H5A H 0.468808 -0.100807 0.486384 0.041 Uiso 1 1 calc R U . . .
H5B H 0.403433 -0.211503 0.482431 0.041 Uiso 1 1 calc R U . . .
H5C H 0.379905 -0.138739 0.522724 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2298(3) -0.2122(3) 0.4152(3) 0.0383(13) Uani 1 1 d . . . . .
H6A H 0.187461 -0.207538 0.373442 0.057 Uiso 1 1 calc R U . . .
H6B H 0.210730 -0.195598 0.454938 0.057 Uiso 1 1 calc R U . . .
H6C H 0.223755 -0.276806 0.415741 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4316(3) -0.0076(3) 0.3144(2) 0.0179(8) Uani 1 1 d . . . . .
H7 H 0.459163 0.050303 0.291230 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5158(3) -0.0329(3) 0.3437(2) 0.0270(10) Uani 1 1 d . . . . .
H8A H 0.562844 0.015876 0.380023 0.041 Uiso 1 1 calc R U . . .
H8B H 0.547467 -0.037288 0.307537 0.041 Uiso 1 1 calc R U . . .
H8C H 0.490897 -0.093571 0.362310 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3515(3) -0.0828(3) 0.2600(2) 0.0283(10) Uani 1 1 d . . . . .
H9A H 0.319051 -0.053108 0.227759 0.043 Uiso 1 1 calc R U . . .
H9B H 0.304105 -0.128949 0.281712 0.043 Uiso 1 1 calc R U . . .
H9C H 0.379927 -0.114581 0.235526 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4892(3) 0.2914(3) 0.4283(2) 0.0117(7) Uani 1 1 d . . . . .
C11 C 0.4857(3) 0.3197(3) 0.5365(2) 0.0162(8) Uani 1 1 d . . . . .
H11 H 0.463168 0.313002 0.577216 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5721(3) 0.3850(3) 0.5290(2) 0.0147(7) Uani 1 1 d . . . . .
C13 C 0.6498(3) 0.4617(3) 0.5813(2) 0.0172(8) Uani 1 1 d . . . . .
H13 H 0.709484 0.489698 0.563091 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6743(3) 0.4213(3) 0.6474(2) 0.0255(10) Uani 1 1 d . . . . .
H14A H 0.693943 0.371677 0.637842 0.038 Uiso 1 1 calc R U . . .
H14B H 0.617116 0.394989 0.666704 0.038 Uiso 1 1 calc R U . . .
H14C H 0.727616 0.471427 0.679970 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6188(3) 0.5397(3) 0.5941(2) 0.0253(10) Uani 1 1 d . . . . .
H15A H 0.599270 0.561516 0.550634 0.038 Uiso 1 1 calc R U . . .
H15B H 0.673282 0.592363 0.623935 0.038 Uiso 1 1 calc R U . . .
H15C H 0.564001 0.515226 0.615978 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6554(3) 0.4176(3) 0.4294(2) 0.0152(8) Uani 1 1 d . . . . .
H16 H 0.634169 0.389722 0.380783 0.018 Uiso 1 1 calc R U . . .
C17 C 0.6760(3) 0.5211(3) 0.4280(2) 0.0240(9) Uani 1 1 d . . . . .
H17A H 0.614511 0.527047 0.417356 0.036 Uiso 1 1 calc R U . . .
H17B H 0.711982 0.547362 0.393099 0.036 Uiso 1 1 calc R U . . .
H17C H 0.714649 0.555522 0.472648 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7439(3) 0.4016(3) 0.4612(2) 0.0226(9) Uani 1 1 d . . . . .
H18A H 0.726169 0.333866 0.458908 0.034 Uiso 1 1 calc R U . . .
H18B H 0.768105 0.428832 0.508981 0.034 Uiso 1 1 calc R U . . .
H18C H 0.794654 0.431670 0.436392 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3088(3) 0.2224(3) 0.3381(2) 0.0140(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1989(3) 0.3819(2) 0.0181(8) Uani 1 1 d . . . . .
H20 H 0.142190 0.184411 0.413620 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1575(3) 0.2189(3) 0.3193(2) 0.0186(8) Uani 1 1 d . . . . .
C22 C 0.0656(3) 0.2279(3) 0.2859(2) 0.0260(9) Uani 1 1 d . . . . .
H22 H 0.069330 0.244480 0.238574 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0580(5) 0.3064(5) 0.3247(3) 0.0524(17) Uani 1 1 d . . . . .
H23A H 0.114347 0.365867 0.324714 0.079 Uiso 1 1 calc R U . . .
H23B H 0.056394 0.292417 0.371704 0.079 Uiso 1 1 calc R U . . .
H23C H -0.001529 0.311898 0.302666 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0227(4) 0.1354(4) 0.2815(4) 0.0511(16) Uani 1 1 d . . . . .
H24A H -0.015947 0.086018 0.256098 0.077 Uiso 1 1 calc R U . . .
H24B H -0.081108 0.141906 0.257898 0.077 Uiso 1 1 calc R U . . .
H24C H -0.028286 0.118587 0.327491 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2446(3) 0.2580(3) 0.2219(2) 0.0183(8) Uani 1 1 d . . . . .
H25 H 0.308908 0.262870 0.216728 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1674(3) 0.1781(3) 0.1689(2) 0.0253(9) Uani 1 1 d . . . . .
H26A H 0.178201 0.121177 0.174397 0.038 Uiso 1 1 calc R U . . .
H26B H 0.171732 0.196364 0.123001 0.038 Uiso 1 1 calc R U . . .
H26C H 0.102810 0.165615 0.175404 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2450(3) 0.3538(3) 0.2100(2) 0.0262(10) Uani 1 1 d . . . . .
H27A H 0.298997 0.402295 0.243227 0.039 Uiso 1 1 calc R U . . .
H27B H 0.183596 0.352908 0.215254 0.039 Uiso 1 1 calc R U . . .
H27C H 0.252733 0.367642 0.163784 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2912(3) 0.1700(3) 0.5259(2) 0.0170(8) Uani 1 1 d . . . . .
C29 C 0.3104(3) 0.1175(3) 0.5780(2) 0.0236(9) Uani 1 1 d . . . . .
H29 H 0.342487 0.079697 0.570596 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2850(4) 0.1178(3) 0.6396(2) 0.0295(10) Uani 1 1 d . . . . .
H30 H 0.298663 0.080061 0.672948 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2396(3) 0.1732(3) 0.6527(2) 0.0282(10) Uani 1 1 d . . . . .
H31A H 0.220985 0.173017 0.694578 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2218(3) 0.2286(3) 0.6042(2) 0.0265(9) Uani 1 1 d . . . . .
H32 H 0.191558 0.267634 0.612924 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2475(3) 0.2276(3) 0.5430(2) 0.0206(8) Uani 1 1 d . . . . .
H33A H 0.235428 0.267380 0.510768 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5554(3) 0.2198(3) 0.3317(2) 0.0162(8) Uani 1 1 d . . . . .
C35 C 0.7155(3) 0.2246(3) 0.3078(2) 0.0241(9) Uani 1 1 d . . . . .
C36 C 0.7732(4) 0.1978(4) 0.3681(3) 0.0353(11) Uani 1 1 d . . . . .
H36A H 0.792638 0.243468 0.407932 0.053 Uiso 1 1 calc R U . . .
H36B H 0.831225 0.197771 0.356547 0.053 Uiso 1 1 calc R U . . .
H36C H 0.732790 0.134867 0.378549 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7714(4) 0.3248(4) 0.2922(3) 0.0330(11) Uani 1 1 d . . . . .
H37A H 0.787362 0.368845 0.332311 0.050 Uiso 1 1 calc R U . . .
H37B H 0.731393 0.339229 0.253755 0.050 Uiso 1 1 calc R U . . .
H37C H 0.831379 0.330626 0.280432 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6852(4) 0.1553(4) 0.2447(3) 0.0327(11) Uani 1 1 d . . . . .
H38A H 0.648774 0.173920 0.206539 0.049 Uiso 1 1 calc R U . . .
H38B H 0.644228 0.091960 0.254079 0.049 Uiso 1 1 calc R U . . .
H38C H 0.743173 0.155470 0.232920 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3882(3) 0.1584(3) 0.2464(2) 0.0167(7) Uani 1 1 d . . . . .
C40 C 0.3529(3) 0.0904(3) 0.1195(2) 0.0240(9) Uani 1 1 d . . . . .
C41 C 0.2536(4) 0.0070(4) 0.0958(3) 0.0360(12) Uani 1 1 d . . . . .
H41A H 0.248908 -0.042762 0.125704 0.054 Uiso 1 1 calc R U . . .
H41B H 0.245706 -0.017255 0.048931 0.054 Uiso 1 1 calc R U . . .
H41C H 0.202587 0.027368 0.097507 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4356(4) 0.0632(4) 0.1175(3) 0.0308(10) Uani 1 1 d . . . . .
H42A H 0.497882 0.118291 0.133363 0.046 Uiso 1 1 calc R U . . .
H42B H 0.429512 0.040147 0.070725 0.046 Uiso 1 1 calc R U . . .
H42C H 0.432570 0.013510 0.147237 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3616(4) 0.1729(4) 0.0782(2) 0.0304(10) Uani 1 1 d . . . . .
H43A H 0.428345 0.222001 0.091108 0.046 Uiso 1 1 calc R U . . .
H43B H 0.317039 0.198376 0.087312 0.046 Uiso 1 1 calc R U . . .
H43C H 0.345044 0.151424 0.029541 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4765(3) 0.3348(3) 0.2939(2) 0.0156(7) Uani 1 1 d . . . . .
C45 C 0.5409(3) 0.4781(3) 0.2236(2) 0.0228(9) Uani 1 1 d . . . . .
C46 C 0.5290(4) 0.5622(3) 0.2504(3) 0.0347(11) Uani 1 1 d . . . . .
H46A H 0.460111 0.544729 0.247629 0.052 Uiso 1 1 calc R U . . .
H46B H 0.553668 0.614106 0.222796 0.052 Uiso 1 1 calc R U . . .
H46C H 0.565512 0.582073 0.297912 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4821(4) 0.4410(4) 0.1512(2) 0.0333(11) Uani 1 1 d . . . . .
H47A H 0.413387 0.423398 0.149295 0.050 Uiso 1 1 calc R U . . .
H47B H 0.489996 0.385605 0.136521 0.050 Uiso 1 1 calc R U . . .
H47C H 0.504830 0.489865 0.121061 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6467(3) 0.5001(4) 0.2284(3) 0.0327(11) Uani 1 1 d . . . . .
H48A H 0.651087 0.445576 0.208139 0.049 Uiso 1 1 calc R U . . .
H48B H 0.682037 0.514400 0.276384 0.049 Uiso 1 1 calc R U . . .
H48C H 0.675330 0.554520 0.203839 0.049 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25896(3) 0.64730(2) 0.02979(2) 0.01867(11) Uani 1 1 d . . . . .
P1 P 0.32758(13) 0.67648(13) -0.05734(9) 0.0200(5) Uani 0.819(7) 1 d . . P A 1
N14 N 0.3753(12) 0.6970(13) -0.1179(8) 0.0283(14) Uani 0.819(7) 1 d . . P A 1
N14D N 0.308(2) 0.663(2) -0.0442(17) 0.0200(5) Uani 0.181(7) 1 d . . P A 2
P1D P 0.360(2) 0.687(2) -0.1080(11) 0.0283(14) Uani 0.181(7) 1 d . . P A 2
Si1 Si 0.22019(10) 0.43628(9) -0.03796(7) 0.0260(3) Uani 1 1 d . . . . .
Si2 Si 0.49352(9) 0.77921(9) 0.10050(6) 0.0220(3) Uani 1 1 d . . . . .
Si3 Si 0.15713(9) 0.76688(9) -0.06626(7) 0.0238(3) Uani 1 1 d . . . . .
N10 N 0.1875(3) 0.6170(2) 0.11781(18) 0.0200(7) Uani 1 1 d . . . . .
N11 N 0.2011(3) 0.5046(3) 0.01928(19) 0.0242(8) Uani 1 1 d . . . . .
N12 N 0.3765(3) 0.7140(3) 0.10858(19) 0.0224(7) Uani 1 1 d . . . . .
N13 N 0.1678(3) 0.7103(3) 0.00560(19) 0.0248(8) Uani 1 1 d . . . . .
C49 C 0.1341(3) 0.4586(3) 0.0629(2) 0.0246(9) Uani 1 1 d . . . . .
H49A H 0.132411 0.395862 0.070568 0.030 Uiso 1 1 calc R U . . .
H49B H 0.067740 0.449650 0.039892 0.030 Uiso 1 1 calc R U . . .
C50 C 0.1666(4) 0.5187(3) 0.1314(3) 0.0330(10) Uani 1 1 d . . . . .
H50A H 0.114855 0.494749 0.156770 0.040 Uiso 1 1 calc R U . . .
H50B H 0.225587 0.515794 0.159243 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3587(3) 0.6973(3) 0.1766(2) 0.0243(9) Uani 1 1 d . . . . .
H51A H 0.405856 0.751813 0.209646 0.029 Uiso 1 1 calc R U . . .
H51B H 0.367715 0.640880 0.190697 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2567(4) 0.6830(4) 0.1766(3) 0.0331(11) Uani 1 1 d . . . . .
H52A H 0.240210 0.657946 0.219274 0.040 Uiso 1 1 calc R U . . .
H52B H 0.252539 0.744151 0.174449 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1169(3) 0.7156(3) 0.0579(2) 0.0268(9) Uani 1 1 d . . . . .
H53A H 0.054196 0.716466 0.035910 0.032 Uiso 1 1 calc R U . . .
H53B H 0.156429 0.774365 0.088900 0.032 Uiso 1 1 calc R U . . .
C54 C 0.0986(4) 0.6300(4) 0.0988(3) 0.0334(10) Uani 1 1 d . . . . .
H54A H 0.078288 0.640363 0.140296 0.040 Uiso 1 1 calc R U . . .
H54B H 0.046050 0.572862 0.070903 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3508(4) 0.4700(4) -0.0323(3) 0.0331(11) Uani 1 1 d . . . . .
H55A H 0.377568 0.527113 -0.054728 0.050 Uiso 1 1 calc R U . . .
H55B H 0.358214 0.418821 -0.054809 0.050 Uiso 1 1 calc R U . . .
H55C H 0.385661 0.481945 0.015732 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1711(5) 0.3102(4) -0.0183(3) 0.0469(15) Uani 1 1 d . . . . .
H56A H 0.203318 0.306832 0.028198 0.070 Uiso 1 1 calc R U . . .
H56B H 0.183437 0.272167 -0.050610 0.070 Uiso 1 1 calc R U . . .
H56C H 0.101071 0.285940 -0.022209 0.070 Uiso 1 1 calc R U . . .
C57 C 0.1596(4) 0.4377(4) -0.1281(3) 0.0382(12) Uani 1 1 d . . . . .
H57A H 0.190439 0.500751 -0.142114 0.057 Uiso 1 1 calc R U . . .
H57B H 0.090691 0.420846 -0.131506 0.057 Uiso 1 1 calc R U . . .
H57C H 0.165899 0.392084 -0.157919 0.057 Uiso 1 1 calc R U . . .
C58 C 0.5482(4) 0.7057(3) 0.0694(3) 0.0304(10) Uani 1 1 d . . . . .
H58A H 0.516789 0.682216 0.021317 0.046 Uiso 1 1 calc R U . . .
H58B H 0.538762 0.652367 0.096351 0.046 Uiso 1 1 calc R U . . .
H58C H 0.617826 0.743888 0.074051 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5042(4) 0.8765(3) 0.0475(3) 0.0293(10) Uani 1 1 d . . . . .
H59A H 0.476952 0.851027 -0.000602 0.044 Uiso 1 1 calc R U . . .
H59B H 0.572734 0.920208 0.053915 0.044 Uiso 1 1 calc R U . . .
H59C H 0.468503 0.909816 0.060889 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5750(4) 0.8393(4) 0.1857(3) 0.0392(12) Uani 1 1 d . . . . .
H60A H 0.554144 0.884355 0.202798 0.059 Uiso 1 1 calc R U . . .
H60B H 0.642012 0.872686 0.181062 0.059 Uiso 1 1 calc R U . . .
H60C H 0.571548 0.792268 0.217864 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1092(4) 0.6841(4) -0.1458(2) 0.0335(11) Uani 1 1 d . . . . .
H61A H 0.157993 0.662572 -0.151969 0.050 Uiso 1 1 calc R U . . .
H61B H 0.094580 0.716321 -0.184884 0.050 Uiso 1 1 calc R U . . .
H61C H 0.049898 0.629797 -0.142243 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0653(3) 0.8161(4) -0.0663(3) 0.0336(11) Uani 1 1 d . . . . .
H62A H 0.003114 0.765133 -0.063786 0.050 Uiso 1 1 calc R U . . .
H62B H 0.056856 0.845562 -0.108245 0.050 Uiso 1 1 calc R U . . .
H62C H 0.088422 0.863256 -0.026805 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2719(3) 0.8709(3) -0.0721(3) 0.0275(10) Uani 1 1 d . . . . .
H63A H 0.319728 0.848983 -0.079750 0.041 Uiso 1 1 calc R U . . .
H63B H 0.298092 0.912911 -0.029455 0.041 Uiso 1 1 calc R U . . .
H63C H 0.257573 0.905075 -0.110036 0.041 Uiso 1 1 calc R U . . .
C1S C 0.043(3) -0.1376(18) 0.4753(13) 0.180(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.041258 -0.198712 0.486433 0.269 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.004765 -0.146241 0.432496 0.269 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.107812 -0.095596 0.470358 0.269 Uiso 0.5 1 calc R U P B -1
C2S C 0.0178(13) -0.0942(10) 0.5327(9) 0.096(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.047191 -0.138045 0.538098 0.116 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.065232 -0.087469 0.575908 0.116 Uiso 0.5 1 calc R U P B -1
C3S C 0.0180(13) -0.0041(11) 0.5216(9) 0.088(5) Uiso 0.5 1 d D U P B -1
H3S1 H -0.002429 -0.004705 0.471629 0.106 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.086637 0.042695 0.535452 0.106 Uiso 0.5 1 calc R U P B -1
C4S C -0.0371(14) 0.0341(12) 0.5516(9) 0.096(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.002945 0.070603 0.595954 0.116 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.095519 -0.018290 0.560018 0.116 Uiso 0.5 1 calc R U P B -1
C5S C -0.068(2) 0.098(2) 0.5049(15) 0.180(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.105082 0.122480 0.526649 0.269 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.010349 0.150443 0.497169 0.269 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.108741 0.061615 0.461259 0.269 Uiso 0.5 1 calc R U P B -1
C6S C 0.0628(12) 0.8579(15) 0.2436(10) 0.121(4) Uani 0.501(5) 1 d D U P C 1
H6S1 H 0.071366 0.830378 0.286464 0.181 Uiso 0.501(5) 1 calc R U P C 1
H6S2 H 0.064204 0.818251 0.206421 0.181 Uiso 0.501(5) 1 calc R U P C 1
H6S3 H 0.115351 0.921122 0.247390 0.181 Uiso 0.501(5) 1 calc R U P C 1
C7S C -0.0337(11) 0.8638(14) 0.2288(8) 0.112(3) Uani 0.501(5) 1 d D U P C 1
H7S1 H -0.086357 0.799844 0.226060 0.134 Uiso 0.501(5) 1 calc R U P C 1
H7S2 H -0.035218 0.902699 0.267022 0.134 Uiso 0.501(5) 1 calc R U P C 1
C8S C -0.0522(10) 0.9055(13) 0.1634(8) 0.108(4) Uani 0.501(5) 1 d D U P C 1
H8S1 H -0.041131 0.872634 0.126286 0.129 Uiso 0.501(5) 1 calc R U P C 1
H8S2 H -0.005887 0.972678 0.168637 0.129 Uiso 0.501(5) 1 calc R U P C 1
C9S C -0.1552(10) 0.8969(14) 0.1446(9) 0.123(5) Uani 0.501(5) 1 d D U P C 1
H9S1 H -0.200924 0.829439 0.137285 0.148 Uiso 0.501(5) 1 calc R U P C 1
H9S2 H -0.166992 0.926292 0.183208 0.148 Uiso 0.501(5) 1 calc R U P C 1
C10S C -0.1759(15) 0.9417(16) 0.0824(12) 0.188(9) Uani 0.501(5) 1 d D U P C 1
H10A H -0.243246 0.933632 0.073176 0.283 Uiso 0.501(5) 1 calc R U P C 1
H10B H -0.132028 1.008932 0.089556 0.283 Uiso 0.501(5) 1 calc R U P C 1
H10C H -0.165995 0.911977 0.043585 0.283 Uiso 0.501(5) 1 calc R U P C 1
O6D O 0.1248(6) 0.9579(6) 0.2865(4) 0.056(2) Uani 0.499(5) 1 d D U P C 2
C7D C 0.1229(9) 0.9344(9) 0.2198(6) 0.069(3) Uani 0.499(5) 1 d D U P C 2
H7D1 H 0.182028 0.925266 0.219742 0.082 Uiso 0.499(5) 1 calc R U P C 2
H7D2 H 0.126813 0.988765 0.194069 0.082 Uiso 0.499(5) 1 calc R U P C 2
C8D C 0.0371(12) 0.8490(12) 0.1819(8) 0.106(3) Uani 0.499(5) 1 d D U P C 2
H8D1 H 0.056474 0.800262 0.168135 0.127 Uiso 0.499(5) 1 calc R U P C 2
H8D2 H 0.001361 0.864861 0.140944 0.127 Uiso 0.499(5) 1 calc R U P C 2
C9D C -0.0223(13) 0.8178(13) 0.2345(9) 0.112(3) Uani 0.499(5) 1 d D U P C 2
H9D1 H -0.088034 0.814338 0.216973 0.134 Uiso 0.499(5) 1 calc R U P C 2
H9D2 H -0.028368 0.755186 0.247186 0.134 Uiso 0.499(5) 1 calc R U P C 2
C10D C 0.0325(10) 0.8913(11) 0.2945(8) 0.087(3) Uani 0.499(5) 1 d D U P C 2
H10D H -0.006847 0.925074 0.301202 0.105 Uiso 0.499(5) 1 calc R U P C 2
H10E H 0.042155 0.859997 0.335933 0.105 Uiso 0.499(5) 1 calc R U P C 2
C11S C 0.9333(15) 0.6572(18) 0.4729(10) 0.094(2) Uani 0.385(6) 1 d D U P D 1
H11B H 0.976395 0.717764 0.499925 0.141 Uiso 0.385(6) 1 calc R U P D 1
H11C H 0.865946 0.649140 0.464668 0.141 Uiso 0.385(6) 1 calc R U P D 1
H11D H 0.939808 0.606154 0.497803 0.141 Uiso 0.385(6) 1 calc R U P D 1
C12S C 0.9571(13) 0.6552(14) 0.4139(9) 0.094(2) Uani 0.385(6) 1 d D U P D 1
H12A H 0.951997 0.708097 0.389856 0.113 Uiso 0.385(6) 1 calc R U P D 1
H12B H 1.025740 0.665181 0.422939 0.113 Uiso 0.385(6) 1 calc R U P D 1
C13S C 0.9038(12) 0.5772(13) 0.3739(9) 0.094(2) Uani 0.385(6) 1 d D U P D 1
H13B H 0.834700 0.558453 0.373504 0.113 Uiso 0.385(6) 1 calc R U P D 1
H13C H 0.921329 0.526707 0.391957 0.113 Uiso 0.385(6) 1 calc R U P D 1
C14S C 0.9154(10) 0.5860(12) 0.3110(8) 0.069(2) Uani 0.385(6) 1 d D U P D 1
H14D H 0.856014 0.540374 0.278722 0.082 Uiso 0.385(6) 1 calc R U P D 1
H14E H 0.925775 0.650124 0.299597 0.082 Uiso 0.385(6) 1 calc R U P D 1
C15S C 0.9902(14) 0.5706(15) 0.3047(11) 0.071(3) Uani 0.385(6) 1 d D U P D 1
H15D H 0.998018 0.577308 0.257847 0.107 Uiso 0.385(6) 1 calc R U P D 1
H15E H 1.049011 0.616314 0.336232 0.107 Uiso 0.385(6) 1 calc R U P D 1
H15F H 0.979376 0.506762 0.315395 0.107 Uiso 0.385(6) 1 calc R U P D 1
C11D C 0.9796(10) 0.6620(11) 0.4937(7) 0.094(2) Uani 0.615(6) 1 d D U P D 2
H11E H 1.010038 0.667198 0.542144 0.141 Uiso 0.615(6) 1 calc R U P D 2
H11F H 0.998053 0.725074 0.478783 0.141 Uiso 0.615(6) 1 calc R U P D 2
H11G H 0.908893 0.629974 0.486693 0.141 Uiso 0.615(6) 1 calc R U P D 2
C12D C 1.0094(9) 0.6128(7) 0.4575(5) 0.094(2) Uani 0.615(6) 1 d D U P D 2
H12C H 1.081068 0.646502 0.470407 0.113 Uiso 0.615(6) 1 calc R U P D 2
H12D H 0.993211 0.552791 0.478201 0.113 Uiso 0.615(6) 1 calc R U P D 2
C13D C 0.9891(9) 0.5881(10) 0.3926(6) 0.094(2) Uani 0.615(6) 1 d D U P D 2
H13D H 1.009182 0.647142 0.370608 0.113 Uiso 0.615(6) 1 calc R U P D 2
H13E H 0.917426 0.555637 0.377773 0.113 Uiso 0.615(6) 1 calc R U P D 2
C14D C 1.0229(8) 0.5344(7) 0.3646(5) 0.069(2) Uani 0.615(6) 1 d D U P D 2
H14F H 0.986411 0.468553 0.373195 0.082 Uiso 0.615(6) 1 calc R U P D 2
H14G H 1.091614 0.554333 0.388580 0.082 Uiso 0.615(6) 1 calc R U P D 2
C15D C 1.0181(9) 0.5357(9) 0.2964(6) 0.071(3) Uani 0.615(6) 1 d D U P D 2
H15G H 1.044697 0.494063 0.281765 0.107 Uiso 0.615(6) 1 calc R U P D 2
H15H H 0.950253 0.513885 0.271488 0.107 Uiso 0.615(6) 1 calc R U P D 2
H15I H 1.055828 0.599969 0.286928 0.107 Uiso 0.615(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 88.69(17) . . ?
C44 Fe1 C39 87.59(17) . . ?
C34 Fe1 C39 87.11(17) . . ?
C44 Fe1 C10 92.31(16) . . ?
C34 Fe1 C10 93.10(16) . . ?
C39 Fe1 C10 179.77(17) . . ?
C44 Fe1 C19 92.75(16) . . ?
C34 Fe1 C19 178.50(16) . . ?
C39 Fe1 C19 92.53(16) . . ?
C10 Fe1 C19 87.26(15) . . ?
C44 Fe1 C1 178.06(17) . . ?
C34 Fe1 C1 93.01(16) . . ?
C39 Fe1 C1 93.43(16) . . ?
C10 Fe1 C1 86.66(15) . . ?
C19 Fe1 C1 85.56(15) . . ?
C1 N1 C2 110.0(3) . . ?
C1 N1 B1 119.4(3) . . ?
C2 N1 B1 130.5(3) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C7 124.7(3) . . ?
C3 N2 C7 124.6(3) . . ?
C10 N3 C11 110.0(3) . . ?
C10 N3 B1 122.1(3) . . ?
C11 N3 B1 127.9(3) . . ?
C10 N4 C12 110.3(3) . . ?
C10 N4 C16 124.3(3) . . ?
C12 N4 C16 125.3(3) . . ?
C19 N5 C20 109.3(3) . . ?
C19 N5 B1 119.7(3) . . ?
C20 N5 B1 130.9(3) . . ?
C19 N6 C21 110.0(3) . . ?
C19 N6 C25 124.9(3) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 170.1(4) . . ?
C39 N8 C40 170.0(4) . . ?
C44 N9 C45 171.1(4) . . ?
N3 B1 N5 106.2(3) . . ?
N3 B1 N1 105.9(3) . . ?
N5 B1 N1 103.9(3) . . ?
N3 B1 C28 107.7(3) . . ?
N5 B1 C28 115.4(3) . . ?
N1 B1 C28 116.8(3) . . ?
N1 C1 N2 105.4(3) . . ?
N1 C1 Fe1 121.4(3) . . ?
N2 C1 Fe1 133.2(3) . . ?
C3 C2 N1 108.8(4) . . ?
C3 C2 H2 125.6 . . ?
N1 C2 H2 125.6 . . ?
C2 C3 N2 105.2(3) . . ?
C2 C3 C4 127.7(4) . . ?
N2 C3 C4 126.9(4) . . ?
C3 C4 C6 110.6(4) . . ?
C3 C4 C5 110.8(3) . . ?
C6 C4 C5 110.6(4) . . ?
C3 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 111.8(3) . . ?
N2 C7 C8 111.9(3) . . ?
C9 C7 C8 113.2(4) . . ?
N2 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.6(3) . . ?
N3 C10 Fe1 119.6(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.8(4) . . ?
C12 C11 H11 125.6 . . ?
N3 C11 H11 125.6 . . ?
C11 C12 N4 105.2(3) . . ?
C11 C12 C13 127.8(4) . . ?
N4 C12 C13 126.9(4) . . ?
C12 C13 C14 110.4(3) . . ?
C12 C13 C15 110.9(3) . . ?
C14 C13 C15 111.0(4) . . ?
C12 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C18 111.9(3) . . ?
N4 C16 C17 111.3(3) . . ?
C18 C16 C17 113.7(3) . . ?
N4 C16 H16 106.5 . . ?
C18 C16 H16 106.5 . . ?
C17 C16 H16 106.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N6 105.3(3) . . ?
N5 C19 Fe1 121.0(3) . . ?
N6 C19 Fe1 133.7(3) . . ?
C21 C20 N5 110.6(4) . . ?
C21 C20 H20 124.7 . . ?
N5 C20 H20 124.7 . . ?
C20 C21 N6 104.7(3) . . ?
C20 C21 C22 127.8(4) . . ?
N6 C21 C22 127.4(4) . . ?
C21 C22 C23 110.0(4) . . ?
C21 C22 C24 110.7(4) . . ?
C23 C22 C24 111.2(5) . . ?
C21 C22 H22 108.3 . . ?
C23 C22 H22 108.3 . . ?
C24 C22 H22 108.3 . . ?
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 111.2(3) . . ?
C27 C25 C26 113.5(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 114.1(4) . . ?
C29 C28 B1 123.1(4) . . ?
C33 C28 B1 121.8(4) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 123.0(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 176.1(4) . . ?
N7 C35 C37 108.0(4) . . ?
N7 C35 C38 108.0(4) . . ?
C37 C35 C38 110.3(4) . . ?
N7 C35 C36 107.5(4) . . ?
C37 C35 C36 112.3(4) . . ?
C38 C35 C36 110.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 Fe1 174.4(4) . . ?
N8 C40 C43 106.8(4) . . ?
N8 C40 C42 107.3(4) . . ?
C43 C40 C42 110.0(4) . . ?
N8 C40 C41 108.7(4) . . ?
C43 C40 C41 111.8(4) . . ?
C42 C40 C41 112.0(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 Fe1 175.3(4) . . ?
N9 C45 C47 107.4(4) . . ?
N9 C45 C46 108.1(4) . . ?
C47 C45 C46 112.1(4) . . ?
N9 C45 C48 107.0(4) . . ?
C47 C45 C48 110.2(4) . . ?
C46 C45 C48 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 N11 96.2(10) . . ?
N14D Mo1 N13 100.2(11) . . ?
N11 Mo1 N13 118.30(16) . . ?
N14D Mo1 N12 104.4(11) . . ?
N11 Mo1 N12 116.19(15) . . ?
N13 Mo1 N12 116.22(15) . . ?
N11 Mo1 P1 99.94(12) . . ?
N13 Mo1 P1 99.94(12) . . ?
N12 Mo1 P1 100.88(12) . . ?
N14D Mo1 N10 175.3(11) . . ?
N11 Mo1 N10 79.88(14) . . ?
N13 Mo1 N10 79.66(14) . . ?
N12 Mo1 N10 79.72(14) . . ?
P1 Mo1 N10 179.39(10) . . ?
N14 P1 Mo1 179.9(7) . . ?
P1D N14D Mo1 174(2) . . ?
N11 Si1 C55 112.8(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 108.8(2) . . ?
N11 Si1 C56 110.2(2) . . ?
C55 Si1 C56 104.4(3) . . ?
C57 Si1 C56 107.5(3) . . ?
N12 Si2 C59 113.0(2) . . ?
N12 Si2 C58 113.0(2) . . ?
C59 Si2 C58 110.4(2) . . ?
N12 Si2 C60 110.2(2) . . ?
C59 Si2 C60 104.2(3) . . ?
C58 Si2 C60 105.4(3) . . ?
N13 Si3 C61 111.8(2) . . ?
N13 Si3 C63 114.4(2) . . ?
C61 Si3 C63 109.9(2) . . ?
N13 Si3 C62 109.5(2) . . ?
C61 Si3 C62 105.5(2) . . ?
C63 Si3 C62 105.2(2) . . ?
C54 N10 C52 111.9(4) . . ?
C54 N10 C50 111.3(4) . . ?
C52 N10 C50 110.5(4) . . ?
C54 N10 Mo1 108.0(3) . . ?
C52 N10 Mo1 107.1(3) . . ?
C50 N10 Mo1 107.8(3) . . ?
C49 N11 Si1 119.2(3) . . ?
C49 N11 Mo1 115.2(3) . . ?
Si1 N11 Mo1 125.5(2) . . ?
C51 N12 Si2 119.2(3) . . ?
C51 N12 Mo1 115.5(3) . . ?
Si2 N12 Mo1 125.2(2) . . ?
C53 N13 Si3 119.2(3) . . ?
C53 N13 Mo1 115.8(3) . . ?
Si3 N13 Mo1 124.6(2) . . ?
N11 C49 C50 110.2(4) . . ?
N11 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
N11 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N10 C50 C49 108.2(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 110.2(4) . . ?
N12 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N12 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 110.1(4) . . ?
N10 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
N10 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
N13 C53 C54 109.7(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 114.1(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 124.1(11) . . ?
C2S C3S H3S1 106.3 . . ?
C4S C3S H3S1 106.3 . . ?
C2S C3S H3S2 106.3 . . ?
C4S C3S H3S2 106.3 . . ?
H3S1 C3S H3S2 106.4 . . ?
C3S C4S C5S 111.5(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 . . ?
C8S C7S C6S 112.6(9) . . ?
C8S C7S H7S1 109.1 . . ?
C6S C7S H7S1 109.1 . . ?
C8S C7S H7S2 109.1 . . ?
C6S C7S H7S2 109.1 . . ?
H7S1 C7S H7S2 107.8 . . ?
C7S C8S C9S 111.4(9) . . ?
C7S C8S H8S1 109.4 . . ?
C9S C8S H8S1 109.4 . . ?
C7S C8S H8S2 109.4 . . ?
C9S C8S H8S2 109.4 . . ?
H8S1 C8S H8S2 108.0 . . ?
C10S C9S C8S 113.7(9) . . ?
C10S C9S H9S1 108.8 . . ?
C8S C9S H9S1 108.8 . . ?
C10S C9S H9S2 108.8 . . ?
C8S C9S H9S2 108.8 . . ?
H9S1 C9S H9S2 107.7 . . ?
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 102.8(10) . . ?
O6D C7D C8D 117.1(10) . . ?
O6D C7D H7D1 108.0 . . ?
C8D C7D H7D1 108.0 . . ?
O6D C7D H7D2 108.0 . . ?
C8D C7D H7D2 108.0 . . ?
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 . . ?
C10D C9D C8D 105.1(9) . . ?
C10D C9D H9D1 110.7 . . ?
C8D C9D H9D1 110.7 . . ?
C10D C9D H9D2 110.7 . . ?
C8D C9D H9D2 110.7 . . ?
H9D1 C9D H9D2 108.8 . . ?
O6D C10D C9D 112.9(10) . . ?
O6D C10D H10D 109.0 . . ?
C9D C10D H10D 109.0 . . ?
O6D C10D H10E 109.0 . . ?
C9D C10D H10E 109.0 . . ?
H10D C10D H10E 107.8 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 114.4(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 111.9(15) . . ?
C12S C13S H13B 109.2 . . ?
C14S C13S H13B 109.2 . . ?
C12S C13S H13C 109.2 . . ?
C14S C13S H13C 109.2 . . ?
H13B C13S H13C 107.9 . . ?
C15S C14S C13S 110.2(13) . . ?
C15S C14S H14D 109.6 . . ?
C13S C14S H14D 109.6 . . ?
C15S C14S H14E 109.6 . . ?
C13S C14S H14E 109.6 . . ?
H14D C14S H14E 108.1 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 131.7(11) . . ?
C13D C12D H12C 104.3 . . ?
C11D C12D H12C 104.3 . . ?
C13D C12D H12D 104.3 . . ?
C11D C12D H12D 104.3 . . ?
H12C C12D H12D 105.6 . . ?
C12D C13D C14D 123.9(11) . . ?
C12D C13D H13D 106.3 . . ?
C14D C13D H13D 106.3 . . ?
C12D C13D H13E 106.4 . . ?
C14D C13D H13E 106.3 . . ?
H13D C13D H13E 106.4 . . ?
C13D C14D C15D 116.8(10) . . ?
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 1.868(4) . ?
Fe1 C34 1.873(4) . ?
Fe1 C39 1.879(4) . ?
Fe1 C10 1.999(4) . ?
Fe1 C19 2.016(4) . ?
Fe1 C1 2.021(4) . ?
N1 C1 1.347(5) . ?
N1 C2 1.383(5) . ?
N1 B1 1.559(5) . ?
N2 C1 1.369(5) . ?
N2 C3 1.403(5) . ?
N2 C7 1.477(5) . ?
N3 C10 1.348(5) . ?
N3 C11 1.388(5) . ?
N3 B1 1.546(5) . ?
N4 C10 1.377(5) . ?
N4 C12 1.408(5) . ?
N4 C16 1.473(5) . ?
N5 C19 1.356(5) . ?
N5 C20 1.373(5) . ?
N5 B1 1.553(6) . ?
N6 C19 1.371(5) . ?
N6 C21 1.419(5) . ?
N6 C25 1.464(5) . ?
N7 C34 1.152(5) . ?
N7 C35 1.469(5) . ?
N8 C39 1.157(5) . ?
N8 C40 1.474(5) . ?
N9 C44 1.162(5) . ?
N9 C45 1.466(5) . ?
B1 C28 1.614(6) . ?
C2 C3 1.347(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.511(5) . ?
C4 C6 1.529(6) . ?
C4 C5 1.535(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.529(6) . ?
C7 C8 1.529(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.353(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(5) . ?
C13 C14 1.528(6) . ?
C13 C15 1.530(5) . ?
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 1.517(6) . ?
C16 C17 1.523(5) . ?
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 1.321(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.513(6) . ?
C22 C23 1.514(7) . ?
C22 C24 1.516(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 1.402(6) . ?
C28 C33 1.418(6) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C37 1.523(7) . ?
C35 C38 1.525(6) . ?
C35 C36 1.528(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 1.522(6) . ?
C40 C42 1.526(6) . ?
C40 C41 1.528(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 1.515(7) . ?
C45 C46 1.519(6) . ?
C45 C48 1.519(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 1.79(3) . ?
Mo1 N11 2.029(4) . ?
Mo1 N13 2.030(4) . ?
Mo1 N12 2.033(4) . ?
Mo1 P1 2.2010(17) . ?
Mo1 N10 2.243(4) . ?
P1 N14 1.529(8) . ?
N14D P1D 1.63(3) . ?
Si1 N11 1.722(4) . ?
Si1 C55 1.855(5) . ?
Si1 C57 1.871(5) . ?
Si1 C56 1.885(5) . ?
Si2 N12 1.726(4) . ?
Si2 C59 1.845(5) . ?
Si2 C58 1.868(5) . ?
Si2 C60 1.877(5) . ?
Si3 N13 1.723(4) . ?
Si3 C61 1.865(5) . ?
Si3 C63 1.883(5) . ?
Si3 C62 1.889(5) . ?
N10 C54 1.455(6) . ?
N10 C52 1.469(6) . ?
N10 C50 1.483(6) . ?
N11 C49 1.470(6) . ?
N12 C51 1.461(6) . ?
N13 C53 1.469(6) . ?
C49 C50 1.531(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.510(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.542(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 1.535(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.435(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.450(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.535(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.513(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.506(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.517(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.485(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.386(8) . ?
O6D C10D 1.428(8) . ?
C7D C8D 1.495(8) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.506(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.501(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.324(10) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.303(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.321(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.315(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.333(7) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.298(7) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.340(7) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.364(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 -54.9(4) . . . . ?
C11 N3 B1 N5 126.7(4) . . . . ?
C10 N3 B1 N1 55.2(5) . . . . ?
C11 N3 B1 N1 -123.2(4) . . . . ?
C10 N3 B1 C28 -179.1(3) . . . . ?
C11 N3 B1 C28 2.5(5) . . . . ?
C19 N5 B1 N3 53.3(4) . . . . ?
C20 N5 B1 N3 -131.5(4) . . . . ?
C19 N5 B1 N1 -58.2(4) . . . . ?
C20 N5 B1 N1 117.0(4) . . . . ?
C19 N5 B1 C28 172.6(3) . . . . ?
C20 N5 B1 C28 -12.2(6) . . . . ?
C1 N1 B1 N3 -53.0(4) . . . . ?
C2 N1 B1 N3 130.9(4) . . . . ?
C1 N1 B1 N5 58.7(4) . . . . ?
C2 N1 B1 N5 -117.5(4) . . . . ?
C1 N1 B1 C28 -172.9(3) . . . . ?
C2 N1 B1 C28 10.9(6) . . . . ?
C2 N1 C1 N2 -2.9(4) . . . . ?
B1 N1 C1 N2 -179.8(3) . . . . ?
C2 N1 C1 Fe1 174.8(3) . . . . ?
B1 N1 C1 Fe1 -2.1(5) . . . . ?
C3 N2 C1 N1 2.1(4) . . . . ?
C7 N2 C1 N1 177.7(3) . . . . ?
C3 N2 C1 Fe1 -175.2(3) . . . . ?
C7 N2 C1 Fe1 0.4(6) . . . . ?
C1 N1 C2 C3 2.7(5) . . . . ?
B1 N1 C2 C3 179.2(4) . . . . ?
N1 C2 C3 N2 -1.3(4) . . . . ?
N1 C2 C3 C4 174.5(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C7 N2 C3 C2 -176.1(4) . . . . ?
C1 N2 C3 C4 -176.3(4) . . . . ?
C7 N2 C3 C4 8.0(6) . . . . ?
C2 C3 C4 C6 53.2(6) . . . . ?
N2 C3 C4 C6 -131.8(5) . . . . ?
C2 C3 C4 C5 -69.8(6) . . . . ?
N2 C3 C4 C5 105.2(5) . . . . ?
C1 N2 C7 C9 -112.9(4) . . . . ?
C3 N2 C7 C9 62.1(5) . . . . ?
C1 N2 C7 C8 118.9(4) . . . . ?
C3 N2 C7 C8 -66.1(5) . . . . ?
C11 N3 C10 N4 -1.5(4) . . . . ?
B1 N3 C10 N4 179.9(3) . . . . ?
C11 N3 C10 Fe1 178.7(3) . . . . ?
B1 N3 C10 Fe1 0.1(5) . . . . ?
C12 N4 C10 N3 1.1(4) . . . . ?
C16 N4 C10 N3 178.1(3) . . . . ?
C12 N4 C10 Fe1 -179.1(3) . . . . ?
C16 N4 C10 Fe1 -2.2(6) . . . . ?
C10 N3 C11 C12 1.4(4) . . . . ?
B1 N3 C11 C12 179.9(4) . . . . ?
N3 C11 C12 N4 -0.6(4) . . . . ?
N3 C11 C12 C13 178.4(4) . . . . ?
C10 N4 C12 C11 -0.3(4) . . . . ?
C16 N4 C12 C11 -177.2(3) . . . . ?
C10 N4 C12 C13 -179.3(4) . . . . ?
C16 N4 C12 C13 3.8(6) . . . . ?
C11 C12 C13 C14 50.8(5) . . . . ?
N4 C12 C13 C14 -130.4(4) . . . . ?
C11 C12 C13 C15 -72.7(5) . . . . ?
N4 C12 C13 C15 106.1(5) . . . . ?
C10 N4 C16 C18 -111.4(4) . . . . ?
C12 N4 C16 C18 65.1(5) . . . . ?
C10 N4 C16 C17 120.1(4) . . . . ?
C12 N4 C16 C17 -63.4(5) . . . . ?
C20 N5 C19 N6 2.1(4) . . . . ?
B1 N5 C19 N6 178.2(3) . . . . ?
C20 N5 C19 Fe1 -175.0(3) . . . . ?
B1 N5 C19 Fe1 1.1(5) . . . . ?
C21 N6 C19 N5 -1.9(4) . . . . ?
C25 N6 C19 N5 -179.9(3) . . . . ?
C21 N6 C19 Fe1 174.7(3) . . . . ?
C25 N6 C19 Fe1 -3.3(6) . . . . ?
C19 N5 C20 C21 -1.6(5) . . . . ?
B1 N5 C20 C21 -177.1(4) . . . . ?
N5 C20 C21 N6 0.3(5) . . . . ?
N5 C20 C21 C22 -176.7(4) . . . . ?
C19 N6 C21 C20 1.0(4) . . . . ?
C25 N6 C21 C20 179.0(4) . . . . ?
C19 N6 C21 C22 178.0(4) . . . . ?
C25 N6 C21 C22 -4.0(6) . . . . ?
C20 C21 C22 C23 61.0(6) . . . . ?
N6 C21 C22 C23 -115.3(5) . . . . ?
C20 C21 C22 C24 -62.3(6) . . . . ?
N6 C21 C22 C24 121.3(5) . . . . ?
C19 N6 C25 C27 -116.4(4) . . . . ?
C21 N6 C25 C27 65.9(5) . . . . ?
C19 N6 C25 C26 115.0(4) . . . . ?
C21 N6 C25 C26 -62.7(5) . . . . ?
N3 B1 C28 C29 -86.7(5) . . . . ?
N5 B1 C28 C29 154.9(4) . . . . ?
N1 B1 C28 C29 32.3(6) . . . . ?
N3 B1 C28 C33 80.9(5) . . . . ?
N5 B1 C28 C33 -37.5(5) . . . . ?
N1 B1 C28 C33 -160.1(4) . . . . ?
C33 C28 C29 C30 3.0(6) . . . . ?
B1 C28 C29 C30 171.5(4) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C28 1.1(7) . . . . ?
C29 C28 C33 C32 -3.0(6) . . . . ?
B1 C28 C33 C32 -171.7(4) . . . . ?
C55 Si1 N11 C49 -129.9(4) . . . . ?
C57 Si1 N11 C49 106.4(4) . . . . ?
C56 Si1 N11 C49 -13.7(4) . . . . ?
C55 Si1 N11 Mo1 53.4(3) . . . . ?
C57 Si1 N11 Mo1 -70.4(3) . . . . ?
C56 Si1 N11 Mo1 169.6(3) . . . . ?
C59 Si2 N12 C51 -128.2(3) . . . . ?
C58 Si2 N12 C51 105.5(4) . . . . ?
C60 Si2 N12 C51 -12.1(4) . . . . ?
C59 Si2 N12 Mo1 57.1(3) . . . . ?
C58 Si2 N12 Mo1 -69.2(3) . . . . ?
C60 Si2 N12 Mo1 173.2(3) . . . . ?
C61 Si3 N13 C53 -122.9(4) . . . . ?
C63 Si3 N13 C53 111.4(4) . . . . ?
C62 Si3 N13 C53 -6.3(4) . . . . ?
C61 Si3 N13 Mo1 64.4(3) . . . . ?
C63 Si3 N13 Mo1 -61.3(3) . . . . ?
C62 Si3 N13 Mo1 -179.0(2) . . . . ?
Si1 N11 C49 C50 148.8(3) . . . . ?
Mo1 N11 C49 C50 -34.1(5) . . . . ?
C54 N10 C50 C49 79.8(5) . . . . ?
C52 N10 C50 C49 -155.2(4) . . . . ?
Mo1 N10 C50 C49 -38.5(4) . . . . ?
N11 C49 C50 N10 48.0(5) . . . . ?
Si2 N12 C51 C52 152.7(3) . . . . ?
Mo1 N12 C51 C52 -32.1(5) . . . . ?
C54 N10 C52 C51 -156.0(4) . . . . ?
C50 N10 C52 C51 79.3(5) . . . . ?
Mo1 N10 C52 C51 -37.9(4) . . . . ?
N12 C51 C52 N10 46.7(5) . . . . ?
Si3 N13 C53 C54 155.3(3) . . . . ?
Mo1 N13 C53 C54 -31.4(5) . . . . ?
C52 N10 C54 C53 78.9(5) . . . . ?
C50 N10 C54 C53 -156.9(4) . . . . ?
Mo1 N10 C54 C53 -38.8(4) . . . . ?
N13 C53 C54 N10 46.6(5) . . . . ?
C1S C2S C3S C4S 155(2) . . . . ?
C2S C3S C4S C5S -149(2) . . . . ?
C6S C7S C8S C9S 171.4(17) . . . . ?
C7S C8S C9S C10S 176.8(19) . . . . ?
C10D O6D C7D C8D -5.1(19) . . . . ?
O6D C7D C8D C9D 1(2) . . . . ?
C7D C8D C9D C10D 3(2) . . . . ?
C7D O6D C10D C9D 7(2) . . . . ?
C8D C9D C10D O6D -7(3) . . . . ?
C11S C12S C13S C14S 166(2) . . . . ?
C12S C13S C14S C15S 86(2) . . . . ?
C11D C12D C13D C14D -177.1(13) . . . . ?
C12D C13D C14D C15D -162.4(14) . . . . ?
