#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518004.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_4518004
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            'C74.96 H143.82 B Fe Mo N14 O0.54 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                90.5370(10)
_cell_angle_beta                 102.1340(10)
_cell_angle_gamma                114.5480(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5855(6)
_cell_length_b                   15.7156(7)
_cell_length_c                   20.2048(9)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.47
_cell_volume                     4374.9(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  0.1083
_diffrn_reflns_av_unetI/netI     0.0741
_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            141234
_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         27.516
_diffrn_reflns_theta_min         1.037
_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  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.160
_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         1.798
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20094
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1105P)²+12.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13719
_reflns_number_total             20094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           64_1
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4518004
_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 0.43737(4) 0.22286(4) 0.33461(3) 0.01178(13) Uani 1 1 d . . . . .
N1 N 0.3474(2) 0.0949(2) 0.43207(17) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.3929(2) 0.0174(2) 0.36843(18) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.4356(2) 0.2642(2) 0.47491(17) 0.0128(6) Uani 1 1 d . . . . .
N4 N 0.5737(2) 0.3665(2) 0.46096(17) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.2735(2) 0.2022(2) 0.39478(17) 0.0146(6) Uani 1 1 d . . . . .
N6 N 0.2384(2) 0.2348(2) 0.29140(18) 0.0157(6) Uani 1 1 d . . . . .
N7 N 0.6274(3) 0.2184(3) 0.32641(19) 0.0201(7) Uani 1 1 d . . . . .
N8 N 0.3647(3) 0.1236(3) 0.19077(18) 0.0197(7) Uani 1 1 d . . . . .
N9 N 0.5040(3) 0.4023(3) 0.26681(19) 0.0200(7) Uani 1 1 d . . . . .
B1 B 0.3335(3) 0.1805(3) 0.4585(2) 0.0152(8) Uani 1 1 d . . . . .
C1 C 0.3923(3) 0.1032(3) 0.3802(2) 0.0139(7) Uani 1 1 d . . . . .
C2 C 0.3165(3) 0.0040(3) 0.4497(2) 0.0173(8) Uani 1 1 d . . . . .
H2 H 0.280852 -0.019819 0.483336 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3451(3) -0.0454(3) 0.4117(2) 0.0166(7) Uani 1 1 d . . . . .
C4 C 0.3353(3) -0.1445(3) 0.4177(2) 0.0198(8) Uani 1 1 d . . . . .
H4 H 0.354066 -0.164658 0.377999 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4028(4) -0.1494(3) 0.4833(3) 0.0285(10) Uani 1 1 d . . . . .
H5A H 0.468973 -0.101762 0.486084 0.043 Uiso 1 1 calc R U . . .
H5B H 0.402087 -0.211994 0.482894 0.043 Uiso 1 1 calc R U . . .
H5C H 0.380405 -0.137398 0.522697 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2292(4) -0.2120(3) 0.4156(3) 0.0373(13) Uani 1 1 d . . . . .
H6A H 0.187473 -0.211504 0.372061 0.056 Uiso 1 1 calc R U . . .
H6B H 0.208700 -0.191669 0.453044 0.056 Uiso 1 1 calc R U . . .
H6C H 0.223998 -0.275916 0.420251 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4316(3) -0.0080(3) 0.3146(2) 0.0187(8) Uani 1 1 d . . . . .
H7 H 0.459028 0.049832 0.291295 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5153(4) -0.0329(3) 0.3438(3) 0.0280(10) Uani 1 1 d . . . . .
H8A H 0.561618 0.015314 0.380671 0.042 Uiso 1 1 calc R U . . .
H8B H 0.547818 -0.035995 0.307864 0.042 Uiso 1 1 calc R U . . .
H8C H 0.490325 -0.094124 0.361550 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3512(4) -0.0830(3) 0.2606(2) 0.0275(10) Uani 1 1 d . . . . .
H9A H 0.318447 -0.053268 0.228628 0.041 Uiso 1 1 calc R U . . .
H9B H 0.304238 -0.129112 0.282504 0.041 Uiso 1 1 calc R U . . .
H9C H 0.379385 -0.114684 0.235811 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4890(3) 0.2915(3) 0.4280(2) 0.0123(7) Uani 1 1 d . . . . .
C11 C 0.4855(3) 0.3198(3) 0.5365(2) 0.0154(7) Uani 1 1 d . . . . .
H11 H 0.462661 0.313449 0.577102 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5724(3) 0.3848(3) 0.5289(2) 0.0152(7) Uani 1 1 d . . . . .
C13 C 0.6499(3) 0.4615(3) 0.5812(2) 0.0174(8) Uani 1 1 d . . . . .
H13 H 0.709757 0.489233 0.563227 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6741(3) 0.4209(3) 0.6475(2) 0.0251(9) Uani 1 1 d . . . . .
H14A H 0.696176 0.372921 0.638468 0.038 Uiso 1 1 calc R U . . .
H14B H 0.615999 0.392394 0.665687 0.038 Uiso 1 1 calc R U . . .
H14C H 0.725501 0.471433 0.680829 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6192(4) 0.5396(3) 0.5938(2) 0.0261(10) Uani 1 1 d . . . . .
H15A H 0.600555 0.561885 0.550387 0.039 Uiso 1 1 calc R U . . .
H15B H 0.673493 0.591931 0.624073 0.039 Uiso 1 1 calc R U . . .
H15C H 0.563861 0.515159 0.615131 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6556(3) 0.4177(3) 0.4296(2) 0.0156(8) Uani 1 1 d . . . . .
H16 H 0.634447 0.389934 0.381005 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6766(3) 0.5212(3) 0.4283(2) 0.0250(10) Uani 1 1 d . . . . .
H17A H 0.615346 0.527485 0.418599 0.037 Uiso 1 1 calc R U . . .
H17B H 0.711566 0.546996 0.392892 0.037 Uiso 1 1 calc R U . . .
H17C H 0.716444 0.555671 0.472713 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7442(3) 0.4013(3) 0.4614(2) 0.0215(9) Uani 1 1 d . . . . .
H18A H 0.726351 0.333549 0.458939 0.032 Uiso 1 1 calc R U . . .
H18B H 0.768477 0.428393 0.509167 0.032 Uiso 1 1 calc R U . . .
H18C H 0.794983 0.431394 0.436621 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3090(3) 0.2225(3) 0.3383(2) 0.0137(7) Uani 1 1 d . . . . .
C20 C 0.1822(3) 0.1989(3) 0.3821(2) 0.0179(8) Uani 1 1 d . . . . .
H20 H 0.142101 0.184229 0.413773 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1579(3) 0.2191(3) 0.3193(2) 0.0182(8) Uani 1 1 d . . . . .
C22 C 0.0657(3) 0.2282(3) 0.2859(2) 0.0254(9) Uani 1 1 d . . . . .
H22 H 0.068956 0.244716 0.238477 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0582(5) 0.3065(5) 0.3252(3) 0.0566(19) Uani 1 1 d . . . . .
H23A H 0.114309 0.366038 0.325329 0.085 Uiso 1 1 calc R U . . .
H23B H 0.056927 0.292061 0.372201 0.085 Uiso 1 1 calc R U . . .
H23C H -0.001562 0.311854 0.303608 0.085 Uiso 1 1 calc R U . . .
C24 C -0.0223(4) 0.1357(5) 0.2822(4) 0.0538(17) Uani 1 1 d . . . . .
H24A H -0.015852 0.086154 0.256741 0.081 Uiso 1 1 calc R U . . .
H24B H -0.080972 0.141990 0.259016 0.081 Uiso 1 1 calc R U . . .
H24C H -0.026974 0.119296 0.328350 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2441(3) 0.2577(3) 0.2219(2) 0.0179(8) Uani 1 1 d . . . . .
H25 H 0.308290 0.262444 0.216622 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1669(3) 0.1779(3) 0.1692(2) 0.0250(9) Uani 1 1 d . . . . .
H26A H 0.179934 0.122045 0.173074 0.038 Uiso 1 1 calc R U . . .
H26B H 0.168640 0.197393 0.123416 0.038 Uiso 1 1 calc R U . . .
H26C H 0.102727 0.163101 0.177467 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2448(3) 0.3535(3) 0.2101(2) 0.0250(9) Uani 1 1 d . . . . .
H27A H 0.299741 0.402056 0.242755 0.038 Uiso 1 1 calc R U . . .
H27B H 0.184080 0.353251 0.216439 0.038 Uiso 1 1 calc R U . . .
H27C H 0.251086 0.366775 0.163658 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2913(3) 0.1700(3) 0.5260(2) 0.0160(7) Uani 1 1 d . . . . .
C29 C 0.3104(3) 0.1178(3) 0.5778(2) 0.0232(9) Uani 1 1 d . . . . .
H29 H 0.342382 0.079907 0.570281 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2854(4) 0.1183(3) 0.6393(2) 0.0284(10) Uani 1 1 d . . . . .
H30 H 0.299258 0.080529 0.672501 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2404(4) 0.1735(4) 0.6528(3) 0.0288(10) Uani 1 1 d . . . . .
H31A H 0.222269 0.173574 0.694895 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2219(3) 0.2292(3) 0.6037(2) 0.0252(9) Uani 1 1 d . . . . .
H32 H 0.191254 0.267950 0.612155 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2483(3) 0.2279(3) 0.5428(2) 0.0198(8) Uani 1 1 d . . . . .
H33A H 0.237034 0.267994 0.510562 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5554(3) 0.2200(3) 0.3321(2) 0.0155(7) Uani 1 1 d . . . . .
C35 C 0.7153(3) 0.2231(3) 0.3087(2) 0.0249(9) Uani 1 1 d . . . . .
C36 C 0.7729(4) 0.1962(4) 0.3689(3) 0.0355(12) Uani 1 1 d . . . . .
H36A H 0.795453 0.243809 0.407990 0.053 Uiso 1 1 calc R U . . .
H36B H 0.828843 0.192580 0.356505 0.053 Uiso 1 1 calc R U . . .
H36C H 0.731193 0.134846 0.380970 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7723(4) 0.3234(4) 0.2930(3) 0.0343(11) Uani 1 1 d . . . . .
H37A H 0.788061 0.367807 0.332865 0.051 Uiso 1 1 calc R U . . .
H37B H 0.732818 0.338004 0.254227 0.051 Uiso 1 1 calc R U . . .
H37C H 0.832342 0.328793 0.281690 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6851(4) 0.1541(4) 0.2456(3) 0.0321(11) Uani 1 1 d . . . . .
H38A H 0.648848 0.172911 0.207496 0.048 Uiso 1 1 calc R U . . .
H38B H 0.644006 0.090707 0.254812 0.048 Uiso 1 1 calc R U . . .
H38C H 0.743097 0.154205 0.233901 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3882(3) 0.1579(3) 0.2465(2) 0.0157(7) Uani 1 1 d . . . . .
C40 C 0.3517(3) 0.0902(3) 0.1202(2) 0.0227(9) Uani 1 1 d . . . . .
C41 C 0.2524(4) 0.0063(4) 0.0968(3) 0.0357(12) Uani 1 1 d . . . . .
H41A H 0.248407 -0.043506 0.126459 0.054 Uiso 1 1 calc R U . . .
H41B H 0.243944 -0.017581 0.049783 0.054 Uiso 1 1 calc R U . . .
H41C H 0.201247 0.026338 0.099131 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4343(4) 0.0628(4) 0.1178(3) 0.0304(10) Uani 1 1 d . . . . .
H42A H 0.496580 0.118332 0.132028 0.046 Uiso 1 1 calc R U . . .
H42B H 0.426627 0.037702 0.071283 0.046 Uiso 1 1 calc R U . . .
H42C H 0.432823 0.014639 0.148660 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3598(4) 0.1720(4) 0.0778(3) 0.0312(11) Uani 1 1 d . . . . .
H43A H 0.425797 0.222356 0.091629 0.047 Uiso 1 1 calc R U . . .
H43B H 0.313328 0.195999 0.085204 0.047 Uiso 1 1 calc R U . . .
H43C H 0.345565 0.150171 0.029500 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4770(3) 0.3351(3) 0.2942(2) 0.0160(7) Uani 1 1 d . . . . .
C45 C 0.5410(3) 0.4787(3) 0.2238(2) 0.0226(9) Uani 1 1 d . . . . .
C46 C 0.5282(4) 0.5626(4) 0.2508(3) 0.0351(12) Uani 1 1 d . . . . .
H46A H 0.459258 0.544296 0.248495 0.053 Uiso 1 1 calc R U . . .
H46B H 0.551798 0.614456 0.223055 0.053 Uiso 1 1 calc R U . . .
H46C H 0.565182 0.582877 0.298184 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4822(4) 0.4420(4) 0.1519(3) 0.0338(11) Uani 1 1 d . . . . .
H47A H 0.413909 0.426867 0.149844 0.051 Uiso 1 1 calc R U . . .
H47B H 0.487835 0.385180 0.137643 0.051 Uiso 1 1 calc R U . . .
H47C H 0.506428 0.490088 0.121520 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6472(4) 0.5024(4) 0.2295(3) 0.0339(11) Uani 1 1 d . . . . .
H48A H 0.653005 0.447692 0.211004 0.051 Uiso 1 1 calc R U . . .
H48B H 0.682314 0.519271 0.277404 0.051 Uiso 1 1 calc R U . . .
H48C H 0.674774 0.555595 0.203605 0.051 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25888(3) 0.64724(3) 0.02977(2) 0.01932(11) Uani 1 1 d . . . . .
P1 P 0.32778(17) 0.67626(15) -0.05734(11) 0.0213(6) Uani 0.702(8) 1 d . . P A 1
N14 N 0.3745(16) 0.6973(16) -0.1173(9) 0.0267(12) Uani 0.702(8) 1 d . . P A 1
N14D N 0.3095(15) 0.6681(14) -0.0418(11) 0.0213(6) Uani 0.298(8) 1 d . . P A 2
P1D P 0.3616(12) 0.6873(11) -0.1070(7) 0.0267(12) Uani 0.298(8) 1 d . . P A 2
Si1 Si 0.22062(10) 0.43623(9) -0.03762(7) 0.0267(3) Uani 1 1 d . . . . .
Si2 Si 0.49328(9) 0.77953(9) 0.10024(7) 0.0223(3) Uani 1 1 d . . . . .
Si3 Si 0.15678(9) 0.76659(9) -0.06642(7) 0.0241(3) Uani 1 1 d . . . . .
N10 N 0.1877(3) 0.6172(3) 0.11805(19) 0.0201(7) Uani 1 1 d . . . . .
N11 N 0.2010(3) 0.5047(3) 0.0196(2) 0.0253(8) Uani 1 1 d . . . . .
N12 N 0.3764(3) 0.7139(3) 0.10840(19) 0.0222(7) Uani 1 1 d . . . . .
N13 N 0.1679(3) 0.7101(3) 0.0055(2) 0.0253(8) Uani 1 1 d . . . . .
C49 C 0.1334(3) 0.4584(3) 0.0629(2) 0.0232(9) Uani 1 1 d . . . . .
H49A H 0.131143 0.395416 0.070202 0.028 Uiso 1 1 calc R U . . .
H49B H 0.067287 0.450181 0.039897 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1665(4) 0.5182(3) 0.1316(3) 0.0303(10) Uani 1 1 d . . . . .
H50A H 0.114819 0.494456 0.157066 0.036 Uiso 1 1 calc R U . . .
H50B H 0.225377 0.515044 0.159258 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3587(3) 0.6970(3) 0.1766(2) 0.0240(9) Uani 1 1 d . . . . .
H51A H 0.406128 0.751402 0.209658 0.029 Uiso 1 1 calc R U . . .
H51B H 0.367841 0.640519 0.190498 0.029 Uiso 1 1 calc R U . . .
C52 C 0.2568(4) 0.6827(4) 0.1773(2) 0.0296(10) Uani 1 1 d . . . . .
H52A H 0.240460 0.656863 0.219811 0.036 Uiso 1 1 calc R U . . .
H52B H 0.252576 0.743830 0.175802 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1172(4) 0.7159(4) 0.0578(3) 0.0276(10) Uani 1 1 d . . . . .
H53A H 0.054747 0.717129 0.035793 0.033 Uiso 1 1 calc R U . . .
H53B H 0.157090 0.774826 0.088634 0.033 Uiso 1 1 calc R U . . .
C54 C 0.0985(4) 0.6311(4) 0.0990(3) 0.0325(10) Uani 1 1 d . . . . .
H54A H 0.078678 0.642364 0.140497 0.039 Uiso 1 1 calc R U . . .
H54B H 0.045369 0.573980 0.071428 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3512(4) 0.4706(4) -0.0317(3) 0.0330(11) Uani 1 1 d . . . . .
H55A H 0.378360 0.529049 -0.052540 0.049 Uiso 1 1 calc R U . . .
H55B H 0.358871 0.420595 -0.055613 0.049 Uiso 1 1 calc R U . . .
H55C H 0.385529 0.480277 0.016312 0.049 Uiso 1 1 calc R U . . .
C56 C 0.1719(5) 0.3105(4) -0.0180(4) 0.0496(16) Uani 1 1 d . . . . .
H56A H 0.204490 0.307149 0.028350 0.074 Uiso 1 1 calc R U . . .
H56B H 0.183750 0.272386 -0.050492 0.074 Uiso 1 1 calc R U . . .
H56C H 0.101910 0.286347 -0.021540 0.074 Uiso 1 1 calc R U . . .
C57 C 0.1604(4) 0.4372(4) -0.1275(3) 0.0397(12) Uani 1 1 d . . . . .
H57A H 0.194785 0.498552 -0.142937 0.060 Uiso 1 1 calc R U . . .
H57B H 0.092866 0.425881 -0.130311 0.060 Uiso 1 1 calc R U . . .
H57C H 0.161724 0.387713 -0.156563 0.060 Uiso 1 1 calc R U . . .
C58 C 0.5478(4) 0.7063(4) 0.0693(3) 0.0318(11) Uani 1 1 d . . . . .
H58A H 0.515347 0.681633 0.021561 0.048 Uiso 1 1 calc R U . . .
H58B H 0.539581 0.653748 0.096916 0.048 Uiso 1 1 calc R U . . .
H58C H 0.617070 0.744822 0.073052 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5028(4) 0.8762(3) 0.0464(3) 0.0296(10) Uani 1 1 d . . . . .
H59A H 0.475158 0.850176 -0.001469 0.044 Uiso 1 1 calc R U . . .
H59B H 0.571223 0.920145 0.052437 0.044 Uiso 1 1 calc R U . . .
H59C H 0.467107 0.909576 0.059809 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5744(4) 0.8398(4) 0.1864(3) 0.0403(13) Uani 1 1 d . . . . .
H60A H 0.553622 0.885237 0.203005 0.060 Uiso 1 1 calc R U . . .
H60B H 0.641686 0.872746 0.182300 0.060 Uiso 1 1 calc R U . . .
H60C H 0.569994 0.792721 0.218570 0.060 Uiso 1 1 calc R U . . .
C61 C 0.1095(4) 0.6835(4) -0.1461(3) 0.0355(12) Uani 1 1 d . . . . .
H61A H 0.156768 0.658971 -0.150357 0.053 Uiso 1 1 calc R U . . .
H61B H 0.099105 0.716803 -0.185531 0.053 Uiso 1 1 calc R U . . .
H61C H 0.047945 0.631192 -0.144002 0.053 Uiso 1 1 calc R U . . .
C62 C 0.0645(4) 0.8159(4) -0.0669(3) 0.0350(12) Uani 1 1 d . . . . .
H62A H 0.001390 0.764434 -0.066911 0.052 Uiso 1 1 calc R U . . .
H62B H 0.058626 0.848064 -0.107786 0.052 Uiso 1 1 calc R U . . .
H62C H 0.085715 0.860707 -0.026288 0.052 Uiso 1 1 calc R U . . .
C63 C 0.2712(4) 0.8700(3) -0.0723(3) 0.0277(10) Uani 1 1 d . . . . .
H63A H 0.318179 0.847639 -0.081396 0.042 Uiso 1 1 calc R U . . .
H63B H 0.298690 0.911036 -0.029256 0.042 Uiso 1 1 calc R U . . .
H63C H 0.256618 0.905190 -0.109396 0.042 Uiso 1 1 calc R U . . .
C1S C 0.043(2) -0.1387(17) 0.4725(13) 0.158(8) Uiso 0.5 1 d D U P B -1
H1S1 H 0.039058 -0.201240 0.481823 0.236 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.002416 -0.143935 0.429491 0.236 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.109471 -0.097624 0.469227 0.236 Uiso 0.5 1 calc R U P B -1
C2S C 0.0181(15) -0.0969(12) 0.5304(10) 0.106(4) Uiso 0.5 1 d D U P B -1
H2S1 H -0.048062 -0.139847 0.534074 0.127 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.063664 -0.093603 0.573752 0.127 Uiso 0.5 1 calc R U P B -1
C3S C 0.0222(13) -0.0044(12) 0.5219(10) 0.096(5) Uiso 0.5 1 d D U P B -1
H3S1 H 0.008309 -0.000184 0.472271 0.115 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.090555 0.040829 0.540566 0.115 Uiso 0.5 1 calc R U P B -1
C4S C -0.0369(17) 0.0315(14) 0.5493(10) 0.106(4) Uiso 0.5 1 d D U P B -1
H4S1 H 0.000667 0.068922 0.593812 0.127 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.095078 -0.022021 0.556974 0.127 Uiso 0.5 1 calc R U P B -1
C5S C -0.069(2) 0.093(2) 0.5010(15) 0.158(8) Uiso 0.5 1 d D U P B -1
H5S1 H -0.108498 0.116059 0.520965 0.236 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.011492 0.146754 0.493986 0.236 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.107173 0.055871 0.457172 0.236 Uiso 0.5 1 calc R U P B -1
C6S C 0.0605(14) 0.8557(17) 0.2513(12) 0.118(4) Uani 0.457(7) 1 d D U P C 1
H6S1 H 0.071031 0.834363 0.296421 0.177 Uiso 0.457(7) 1 calc R U P C 1
H6S2 H 0.055875 0.808804 0.216694 0.177 Uiso 0.457(7) 1 calc R U P C 1
H6S3 H 0.115069 0.915886 0.249856 0.177 Uiso 0.457(7) 1 calc R U P C 1
C7S C -0.0326(14) 0.8681(18) 0.2371(9) 0.117(3) Uani 0.457(7) 1 d D U P C 1
H7S1 H -0.087308 0.807460 0.239376 0.140 Uiso 0.457(7) 1 calc R U P C 1
H7S2 H -0.028085 0.914594 0.272554 0.140 Uiso 0.457(7) 1 calc R U P C 1
C8S C -0.0526(12) 0.9010(15) 0.1679(9) 0.108(4) Uani 0.457(7) 1 d D U P C 1
H8S1 H -0.045527 0.860966 0.133233 0.130 Uiso 0.457(7) 1 calc R U P C 1
H8S2 H -0.004327 0.966514 0.168223 0.130 Uiso 0.457(7) 1 calc R U P C 1
C9S C -0.1539(11) 0.8966(16) 0.1490(11) 0.121(5) Uani 0.457(7) 1 d D U P C 1
H9S1 H -0.202128 0.830159 0.144566 0.145 Uiso 0.457(7) 1 calc R U P C 1
H9S2 H -0.162914 0.931498 0.185996 0.145 Uiso 0.457(7) 1 calc R U P C 1
C10S C -0.1721(17) 0.937(2) 0.0838(13) 0.161(9) Uani 0.457(7) 1 d D U P C 1
H10A H -0.238191 0.932902 0.073558 0.241 Uiso 0.457(7) 1 calc R U P C 1
H10B H -0.125416 1.003357 0.088196 0.241 Uiso 0.457(7) 1 calc R U P C 1
H10C H -0.164624 0.902033 0.046772 0.241 Uiso 0.457(7) 1 calc R U P C 1
O6D O 0.1243(6) 0.9575(7) 0.2867(5) 0.065(2) Uani 0.543(7) 1 d D U P C 2
C7D C 0.1224(9) 0.9357(9) 0.2199(6) 0.073(3) Uani 0.543(7) 1 d D U P C 2
H7D1 H 0.183634 0.931401 0.218578 0.088 Uiso 0.543(7) 1 calc R U P C 2
H7D2 H 0.120161 0.987955 0.193639 0.088 Uiso 0.543(7) 1 calc R U P C 2
C8D C 0.0396(12) 0.8466(12) 0.1858(9) 0.111(4) Uani 0.543(7) 1 d D U P C 2
H8D1 H 0.060440 0.795485 0.182698 0.133 Uiso 0.543(7) 1 calc R U P C 2
H8D2 H 0.009610 0.854879 0.139454 0.133 Uiso 0.543(7) 1 calc R U P C 2
C9D C -0.0292(12) 0.8262(15) 0.2315(9) 0.117(3) Uani 0.543(7) 1 d D U P C 2
H9D1 H -0.053111 0.759879 0.241487 0.140 Uiso 0.543(7) 1 calc R U P C 2
H9D2 H -0.085333 0.839335 0.210786 0.140 Uiso 0.543(7) 1 calc R U P C 2
C10D C 0.0321(10) 0.8925(12) 0.2949(8) 0.096(3) Uani 0.543(7) 1 d D U P C 2
H10D H -0.003040 0.927834 0.307469 0.115 Uiso 0.543(7) 1 calc R U P C 2
H10E H 0.041555 0.855377 0.332698 0.115 Uiso 0.543(7) 1 calc R U P C 2
C11S C 0.9352(16) 0.6588(18) 0.4758(10) 0.087(2) Uani 0.394(6) 1 d D U P D 1
H11B H 0.975428 0.720844 0.501498 0.131 Uiso 0.394(6) 1 calc R U P D 1
H11C H 0.866468 0.644765 0.470151 0.131 Uiso 0.394(6) 1 calc R U P D 1
H11D H 0.949075 0.610895 0.500534 0.131 Uiso 0.394(6) 1 calc R U P D 1
C12S C 0.9549(14) 0.6585(14) 0.4147(9) 0.087(2) Uani 0.394(6) 1 d D U P D 1
H12A H 0.942459 0.708419 0.390829 0.104 Uiso 0.394(6) 1 calc R U P D 1
H12B H 1.024907 0.674614 0.421153 0.104 Uiso 0.394(6) 1 calc R U P D 1
C13S C 0.9048(12) 0.5782(13) 0.3755(8) 0.087(2) Uani 0.394(6) 1 d D U P D 1
H13B H 0.835352 0.555503 0.375667 0.104 Uiso 0.394(6) 1 calc R U P D 1
H13C H 0.926841 0.530808 0.394267 0.104 Uiso 0.394(6) 1 calc R U P D 1
C14S C 0.9146(10) 0.5865(11) 0.3116(8) 0.063(2) Uani 0.394(6) 1 d D U P D 1
H14D H 0.854690 0.540776 0.279974 0.076 Uiso 0.394(6) 1 calc R U P D 1
H14E H 0.924932 0.650582 0.300171 0.076 Uiso 0.394(6) 1 calc R U P D 1
C15S C 0.9896(14) 0.5705(15) 0.3047(11) 0.068(2) Uani 0.394(6) 1 d D U P D 1
H15D H 0.996452 0.576625 0.257644 0.103 Uiso 0.394(6) 1 calc R U P D 1
H15E H 1.048844 0.616281 0.335723 0.103 Uiso 0.394(6) 1 calc R U P D 1
H15F H 0.978754 0.506712 0.315570 0.103 Uiso 0.394(6) 1 calc R U P D 1
C11D C 0.9802(11) 0.6624(11) 0.4934(8) 0.087(2) Uani 0.606(6) 1 d D U P D 2
H11E H 0.999040 0.660242 0.542617 0.131 Uiso 0.606(6) 1 calc R U P D 2
H11F H 1.014122 0.726753 0.482536 0.131 Uiso 0.606(6) 1 calc R U P D 2
H11G H 0.909990 0.642502 0.479424 0.131 Uiso 0.606(6) 1 calc R U P D 2
C12D C 1.0044(10) 0.6041(9) 0.4601(5) 0.087(2) Uani 0.606(6) 1 d D U P D 2
H12C H 1.074865 0.624802 0.478551 0.104 Uiso 0.606(6) 1 calc R U P D 2
H12D H 0.971835 0.541444 0.475473 0.104 Uiso 0.606(6) 1 calc R U P D 2
C13D C 0.9898(10) 0.5894(11) 0.3936(6) 0.087(2) Uani 0.606(6) 1 d D U P D 2
H13D H 1.017481 0.651966 0.376997 0.104 Uiso 0.606(6) 1 calc R U P D 2
H13E H 0.918769 0.562353 0.374777 0.104 Uiso 0.606(6) 1 calc R U P D 2
C14D C 1.0227(8) 0.5351(7) 0.3646(5) 0.063(2) Uani 0.606(6) 1 d D U P D 2
H14F H 0.985927 0.469248 0.372879 0.076 Uiso 0.606(6) 1 calc R U P D 2
H14G H 1.091500 0.554420 0.388068 0.076 Uiso 0.606(6) 1 calc R U P D 2
C15D C 1.0170(10) 0.5371(9) 0.2960(6) 0.068(2) Uani 0.606(6) 1 d D U P D 2
H15G H 1.042866 0.495223 0.280663 0.103 Uiso 0.606(6) 1 calc R U P D 2
H15H H 0.949073 0.515964 0.271574 0.103 Uiso 0.606(6) 1 calc R U P D 2
H15I H 1.055017 0.601435 0.286817 0.103 Uiso 0.606(6) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Fe1 C34 88.62(17) . . ?
C44 Fe1 C39 87.97(17) . . ?
C34 Fe1 C39 87.20(17) . . ?
C44 Fe1 C10 92.11(16) . . ?
C34 Fe1 C10 92.99(16) . . ?
C39 Fe1 C10 179.80(16) . . ?
C44 Fe1 C19 92.93(17) . . ?
C34 Fe1 C19 178.45(17) . . ?
C39 Fe1 C19 92.71(16) . . ?
C10 Fe1 C19 87.10(16) . . ?
C44 Fe1 C1 178.04(17) . . ?
C34 Fe1 C1 92.97(17) . . ?
C39 Fe1 C1 93.25(16) . . ?
C10 Fe1 C1 86.66(16) . . ?
C19 Fe1 C1 85.49(16) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 B1 119.2(3) . . ?
C2 N1 B1 131.2(3) . . ?
C1 N2 C3 110.4(3) . . ?
C1 N2 C7 125.0(3) . . ?
C3 N2 C7 124.5(3) . . ?
C10 N3 C11 110.6(3) . . ?
C10 N3 B1 121.9(3) . . ?
C11 N3 B1 127.4(3) . . ?
C10 N4 C12 110.7(3) . . ?
C10 N4 C16 124.3(3) . . ?
C12 N4 C16 125.0(3) . . ?
C19 N5 C20 109.6(3) . . ?
C19 N5 B1 119.5(3) . . ?
C20 N5 B1 130.7(3) . . ?
C19 N6 C21 110.1(3) . . ?
C19 N6 C25 125.1(3) . . ?
C21 N6 C25 124.8(3) . . ?
C34 N7 C35 170.5(4) . . ?
C39 N8 C40 170.6(4) . . ?
C44 N9 C45 170.8(4) . . ?
N3 B1 N5 106.2(3) . . ?
N3 B1 N1 105.8(3) . . ?
N5 B1 N1 104.1(3) . . ?
N3 B1 C28 107.9(3) . . ?
N5 B1 C28 115.6(3) . . ?
N1 B1 C28 116.4(3) . . ?
N1 C1 N2 105.5(3) . . ?
N1 C1 Fe1 121.3(3) . . ?
N2 C1 Fe1 133.1(3) . . ?
C3 C2 N1 109.3(4) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 105.2(3) . . ?
C2 C3 C4 127.7(4) . . ?
N2 C3 C4 126.9(4) . . ?
C3 C4 C5 111.0(4) . . ?
C3 C4 C6 110.2(4) . . ?
C5 C4 C6 110.3(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 C8 112.0(4) . . ?
N2 C7 C9 111.5(4) . . ?
C8 C7 C9 113.5(4) . . ?
N2 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.1(3) . . ?
N3 C10 Fe1 119.9(3) . . ?
N4 C10 Fe1 135.0(3) . . ?
C12 C11 N3 108.3(4) . . ?
C12 C11 H11 125.8 . . ?
N3 C11 H11 125.8 . . ?
C11 C12 N4 105.2(3) . . ?
C11 C12 C13 127.6(4) . . ?
N4 C12 C13 127.2(4) . . ?
C12 C13 C15 111.0(3) . . ?
C12 C13 C14 110.3(3) . . ?
C15 C13 C14 111.0(4) . . ?
C12 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C18 111.7(3) . . ?
N4 C16 C17 111.8(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 110.1(4) . . ?
C21 C20 H20 124.9 . . ?
N5 C20 H20 124.9 . . ?
C20 C21 N6 105.0(4) . . ?
C20 C21 C22 127.5(4) . . ?
N6 C21 C22 127.4(4) . . ?
C24 C22 C23 110.8(5) . . ?
C24 C22 C21 110.4(4) . . ?
C23 C22 C21 109.7(4) . . ?
C24 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
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 112.3(4) . . ?
N6 C25 C26 111.3(4) . . ?
C27 C25 C26 113.8(4) . . ?
N6 C25 H25 106.3 . . ?
C27 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 114.5(4) . . ?
C29 C28 B1 123.2(4) . . ?
C33 C28 B1 121.2(4) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 118.8(4) . . ?
C30 C31 H31A 120.6 . . ?
C32 C31 H31A 120.6 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 123.1(4) . . ?
C32 C33 H33A 118.4 . . ?
C28 C33 H33A 118.4 . . ?
N7 C34 Fe1 176.0(4) . . ?
N7 C35 C38 108.1(4) . . ?
N7 C35 C36 108.0(4) . . ?
C38 C35 C36 110.8(4) . . ?
N7 C35 C37 107.8(4) . . ?
C38 C35 C37 109.9(4) . . ?
C36 C35 C37 112.0(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 174.2(4) . . ?
N8 C40 C43 107.5(4) . . ?
N8 C40 C42 107.1(4) . . ?
C43 C40 C42 109.6(4) . . ?
N8 C40 C41 109.1(4) . . ?
C43 C40 C41 111.6(4) . . ?
C42 C40 C41 111.7(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 175.8(4) . . ?
N9 C45 C47 107.1(4) . . ?
N9 C45 C48 107.6(4) . . ?
C47 C45 C48 111.2(4) . . ?
N9 C45 C46 107.6(4) . . ?
C47 C45 C46 111.7(4) . . ?
C48 C45 C46 111.4(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 98.9(7) . . ?
N14D Mo1 N11 99.1(7) . . ?
N13 Mo1 N11 118.26(17) . . ?
N14D Mo1 N12 102.9(7) . . ?
N13 Mo1 N12 116.27(16) . . ?
N11 Mo1 N12 116.12(16) . . ?
N13 Mo1 P1 100.02(13) . . ?
N11 Mo1 P1 100.08(12) . . ?
N12 Mo1 P1 100.77(12) . . ?
N14D Mo1 N10 177.5(7) . . ?
N13 Mo1 N10 79.77(15) . . ?
N11 Mo1 N10 79.77(14) . . ?
N12 Mo1 N10 79.60(14) . . ?
P1 Mo1 N10 179.63(12) . . ?
N14 P1 Mo1 179.1(9) . . ?
P1D N14D Mo1 177.4(15) . . ?
N11 Si1 C55 112.8(2) . . ?
N11 Si1 C57 112.7(2) . . ?
C55 Si1 C57 108.8(3) . . ?
N11 Si1 C56 110.1(2) . . ?
C55 Si1 C56 104.5(3) . . ?
C57 Si1 C56 107.4(3) . . ?
N12 Si2 C59 112.8(2) . . ?
N12 Si2 C58 112.8(2) . . ?
C59 Si2 C58 110.4(2) . . ?
N12 Si2 C60 109.6(2) . . ?
C59 Si2 C60 104.9(3) . . ?
C58 Si2 C60 105.8(3) . . ?
N13 Si3 C61 111.8(2) . . ?
N13 Si3 C63 114.2(2) . . ?
C61 Si3 C63 109.5(2) . . ?
N13 Si3 C62 109.8(2) . . ?
C61 Si3 C62 105.7(3) . . ?
C63 Si3 C62 105.3(2) . . ?
C54 N10 C52 111.7(4) . . ?
C54 N10 C50 111.5(4) . . ?
C52 N10 C50 110.1(4) . . ?
C54 N10 Mo1 107.8(3) . . ?
C52 N10 Mo1 107.7(3) . . ?
C50 N10 Mo1 107.8(3) . . ?
C49 N11 Si1 119.2(3) . . ?
C49 N11 Mo1 115.5(3) . . ?
Si1 N11 Mo1 125.2(2) . . ?
C51 N12 Si2 119.2(3) . . ?
C51 N12 Mo1 115.5(3) . . ?
Si2 N12 Mo1 125.2(2) . . ?
C53 N13 Si3 119.0(3) . . ?
C53 N13 Mo1 115.8(3) . . ?
Si3 N13 Mo1 124.8(2) . . ?
N11 C49 C50 109.9(4) . . ?
N11 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N11 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N10 C50 C49 108.0(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 110.6(4) . . ?
N12 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
N12 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
N10 C52 C51 109.6(4) . . ?
N10 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
N10 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
N13 C53 C54 110.2(4) . . ?
N13 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N13 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N10 C54 C53 109.0(4) . . ?
N10 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
N10 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 114.2(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 123.7(11) . . ?
C2S C3S H3S1 106.4 . . ?
C4S C3S H3S1 106.4 . . ?
C2S C3S H3S2 106.4 . . ?
C4S C3S H3S2 106.4 . . ?
H3S1 C3S H3S2 106.5 . . ?
C3S C4S C5S 111.6(9) . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.4 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S C6S 111.8(9) . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S2 109.2 . . ?
C6S C7S H7S2 109.2 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S C9S 111.3(9) . . ?
C7S C8S H8S1 109.4 . . ?
C9S C8S H8S1 109.4 . . ?
C7S C8S H8S2 109.4 . . ?
C9S C8S H8S2 109.4 . . ?
H8S1 C8S H8S2 108.0 . . ?
C10S C9S C8S 112.3(9) . . ?
C10S C9S H9S1 109.2 . . ?
C8S C9S H9S1 109.1 . . ?
C10S C9S H9S2 109.1 . . ?
C8S C9S H9S2 109.1 . . ?
H9S1 C9S H9S2 107.9 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C7D O6D C10D 103.8(10) . . ?
O6D C7D C8D 114.6(10) . . ?
O6D C7D H7D1 108.6 . . ?
C8D C7D H7D1 108.6 . . ?
O6D C7D H7D2 108.6 . . ?
C8D C7D H7D2 108.6 . . ?
H7D1 C7D H7D2 107.6 . . ?
C7D C8D C9D 103.2(9) . . ?
C7D C8D H8D1 111.1 . . ?
C9D C8D H8D1 111.1 . . ?
C7D C8D H8D2 111.1 . . ?
C9D C8D H8D2 111.2 . . ?
H8D1 C8D H8D2 109.1 . . ?
C8D C9D C10D 103.2(10) . . ?
C8D C9D H9D1 111.2 . . ?
C10D C9D H9D1 111.2 . . ?
C8D C9D H9D2 111.0 . . ?
C10D C9D H9D2 111.1 . . ?
H9D1 C9D H9D2 109.1 . . ?
O6D C10D C9D 112.9(11) . . ?
O6D C10D H10D 109.0 . . ?
C9D C10D H10D 109.1 . . ?
O6D C10D H10E 109.0 . . ?
C9D C10D H10E 108.9 . . ?
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 114.8(16) . . ?
C13S C12S H12A 108.6 . . ?
C11S C12S H12A 108.6 . . ?
C13S C12S H12B 108.6 . . ?
C11S C12S H12B 108.6 . . ?
H12A C12S H12B 107.5 . . ?
C12S C13S C14S 112.1(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 109.8(13) . . ?
C15S C14S H14D 109.7 . . ?
C13S C14S H14D 109.7 . . ?
C15S C14S H14E 109.7 . . ?
C13S C14S H14E 109.7 . . ?
H14D C14S H14E 108.2 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C14S C15S H15F 109.5 . . ?
H15D C15S H15F 109.5 . . ?
H15E C15S H15F 109.5 . . ?
C12D C11D H11E 109.5 . . ?
C12D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C12D C11D H11G 109.5 . . ?
H11E C11D H11G 109.5 . . ?
H11F C11D H11G 109.5 . . ?
C13D C12D C11D 126.0(11) . . ?
C13D C12D H12C 105.8 . . ?
C11D C12D H12C 105.8 . . ?
C13D C12D H12D 105.8 . . ?
C11D C12D H12D 105.8 . . ?
H12C C12D H12D 106.2 . . ?
C12D C13D C14D 122.1(14) . . ?
C12D C13D H13D 106.8 . . ?
C14D C13D H13D 106.8 . . ?
C12D C13D H13E 106.8 . . ?
C14D C13D H13E 106.8 . . ?
H13D C13D H13E 106.6 . . ?
C13D C14D C15D 116.7(11) . . ?
C13D C14D H14F 108.1 . . ?
C15D C14D H14F 108.1 . . ?
C13D C14D H14G 108.1 . . ?
C15D C14D H14G 108.1 . . ?
H14F C14D H14G 107.3 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C44 1.869(4) . ?
Fe1 C34 1.870(4) . ?
Fe1 C39 1.881(4) . ?
Fe1 C10 1.993(4) . ?
Fe1 C19 2.015(4) . ?
Fe1 C1 2.022(4) . ?
N1 C1 1.356(5) . ?
N1 C2 1.382(5) . ?
N1 B1 1.555(5) . ?
N2 C1 1.372(5) . ?
N2 C3 1.405(5) . ?
N2 C7 1.474(5) . ?
N3 C10 1.348(5) . ?
N3 C11 1.388(5) . ?
N3 B1 1.550(5) . ?
N4 C10 1.377(5) . ?
N4 C12 1.406(5) . ?
N4 C16 1.475(5) . ?
N5 C19 1.356(5) . ?
N5 C20 1.371(5) . ?
N5 B1 1.553(6) . ?
N6 C19 1.375(5) . ?
N6 C21 1.413(5) . ?
N6 C25 1.466(5) . ?
N7 C34 1.162(5) . ?
N7 C35 1.462(5) . ?
N8 C39 1.160(5) . ?
N8 C40 1.457(5) . ?
N9 C44 1.157(5) . ?
N9 C45 1.478(5) . ?
B1 C28 1.617(6) . ?
C2 C3 1.345(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.509(5) . ?
C4 C5 1.533(6) . ?
C4 C6 1.540(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(6) . ?
C7 C9 1.525(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.502(5) . ?
C13 C15 1.529(6) . ?
C13 C14 1.532(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 1.521(6) . ?
C16 C17 1.521(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.328(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.517(6) . ?
C22 C24 1.516(8) . ?
C22 C23 1.517(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.521(6) . ?
C25 C26 1.528(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 1.394(6) . ?
C28 C33 1.410(6) . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C38 1.523(7) . ?
C35 C36 1.527(7) . ?
C35 C37 1.530(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 1.528(7) . ?
C40 C42 1.529(6) . ?
C40 C41 1.530(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C47 1.506(7) . ?
C45 C48 1.515(7) . ?
C45 C46 1.525(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Mo1 N14D 1.76(2) . ?
Mo1 N13 2.027(4) . ?
Mo1 N11 2.028(4) . ?
Mo1 N12 2.031(4) . ?
Mo1 P1 2.205(2) . ?
Mo1 N10 2.246(4) . ?
P1 N14 1.512(10) . ?
N14D P1D 1.65(2) . ?
Si1 N11 1.728(4) . ?
Si1 C55 1.853(5) . ?
Si1 C57 1.865(6) . ?
Si1 C56 1.880(6) . ?
Si2 N12 1.726(4) . ?
Si2 C59 1.851(5) . ?
Si2 C58 1.860(5) . ?
Si2 C60 1.891(5) . ?
Si3 N13 1.726(4) . ?
Si3 C61 1.871(5) . ?
Si3 C63 1.876(5) . ?
Si3 C62 1.895(5) . ?
N10 C54 1.469(6) . ?
N10 C52 1.472(6) . ?
N10 C50 1.491(6) . ?
N11 C49 1.471(6) . ?
N12 C51 1.466(6) . ?
N13 C53 1.468(6) . ?
C49 C50 1.533(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.512(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.535(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C1S C2S 1.532(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.442(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.454(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.534(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 1.510(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.517(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.495(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.381(8) . ?
O6D C10D 1.421(8) . ?
C7D C8D 1.487(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.496(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.507(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.334(11) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.316(11) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.332(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.326(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.347(8) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.317(9) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.347(9) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.370(9) . ?
C14D H14F 0.9900 . ?
C14D H14G 0.9900 . ?
C15D H15G 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N3 B1 N5 -54.4(5) . . . . ?
C11 N3 B1 N5 126.4(4) . . . . ?
C10 N3 B1 N1 55.8(5) . . . . ?
C11 N3 B1 N1 -123.4(4) . . . . ?
C10 N3 B1 C28 -178.9(3) . . . . ?
C11 N3 B1 C28 1.9(5) . . . . ?
C19 N5 B1 N3 53.1(4) . . . . ?
C20 N5 B1 N3 -131.8(4) . . . . ?
C19 N5 B1 N1 -58.3(4) . . . . ?
C20 N5 B1 N1 116.8(4) . . . . ?
C19 N5 B1 C28 172.7(3) . . . . ?
C20 N5 B1 C28 -12.2(6) . . . . ?
C1 N1 B1 N3 -53.0(5) . . . . ?
C2 N1 B1 N3 131.1(4) . . . . ?
C1 N1 B1 N5 58.7(4) . . . . ?
C2 N1 B1 N5 -117.2(4) . . . . ?
C1 N1 B1 C28 -172.9(3) . . . . ?
C2 N1 B1 C28 11.2(6) . . . . ?
C2 N1 C1 N2 -2.9(4) . . . . ?
B1 N1 C1 N2 -179.6(3) . . . . ?
C2 N1 C1 Fe1 174.6(3) . . . . ?
B1 N1 C1 Fe1 -2.1(5) . . . . ?
C3 N2 C1 N1 2.0(4) . . . . ?
C7 N2 C1 N1 177.8(3) . . . . ?
C3 N2 C1 Fe1 -175.0(3) . . . . ?
C7 N2 C1 Fe1 0.7(6) . . . . ?
C1 N1 C2 C3 2.7(5) . . . . ?
B1 N1 C2 C3 179.0(4) . . . . ?
N1 C2 C3 N2 -1.4(5) . . . . ?
N1 C2 C3 C4 174.2(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C7 N2 C3 C2 -176.2(4) . . . . ?
C1 N2 C3 C4 -176.0(4) . . . . ?
C7 N2 C3 C4 8.2(6) . . . . ?
C2 C3 C4 C5 -69.5(6) . . . . ?
N2 C3 C4 C5 105.2(5) . . . . ?
C2 C3 C4 C6 53.1(6) . . . . ?
N2 C3 C4 C6 -132.3(5) . . . . ?
C1 N2 C7 C8 118.5(4) . . . . ?
C3 N2 C7 C8 -66.3(5) . . . . ?
C1 N2 C7 C9 -113.0(4) . . . . ?
C3 N2 C7 C9 62.2(5) . . . . ?
C11 N3 C10 N4 -0.6(4) . . . . ?
B1 N3 C10 N4 -179.9(3) . . . . ?
C11 N3 C10 Fe1 178.7(3) . . . . ?
B1 N3 C10 Fe1 -0.6(5) . . . . ?
C12 N4 C10 N3 0.5(4) . . . . ?
C16 N4 C10 N3 178.2(3) . . . . ?
C12 N4 C10 Fe1 -178.7(3) . . . . ?
C16 N4 C10 Fe1 -0.9(6) . . . . ?
C10 N3 C11 C12 0.5(5) . . . . ?
B1 N3 C11 C12 179.8(4) . . . . ?
N3 C11 C12 N4 -0.2(4) . . . . ?
N3 C11 C12 C13 178.4(4) . . . . ?
C10 N4 C12 C11 -0.1(4) . . . . ?
C16 N4 C12 C11 -177.9(3) . . . . ?
C10 N4 C12 C13 -178.7(4) . . . . ?
C16 N4 C12 C13 3.5(6) . . . . ?
C11 C12 C13 C15 -72.4(6) . . . . ?
N4 C12 C13 C15 105.9(5) . . . . ?
C11 C12 C13 C14 51.1(6) . . . . ?
N4 C12 C13 C14 -130.6(4) . . . . ?
C10 N4 C16 C18 -111.9(4) . . . . ?
C12 N4 C16 C18 65.6(5) . . . . ?
C10 N4 C16 C17 119.5(4) . . . . ?
C12 N4 C16 C17 -63.0(5) . . . . ?
C20 N5 C19 N6 2.0(4) . . . . ?
B1 N5 C19 N6 178.1(3) . . . . ?
C20 N5 C19 Fe1 -174.9(3) . . . . ?
B1 N5 C19 Fe1 1.1(5) . . . . ?
C21 N6 C19 N5 -1.6(4) . . . . ?
C25 N6 C19 N5 -179.8(4) . . . . ?
C21 N6 C19 Fe1 174.8(3) . . . . ?
C25 N6 C19 Fe1 -3.4(6) . . . . ?
C19 N5 C20 C21 -1.7(5) . . . . ?
B1 N5 C20 C21 -177.2(4) . . . . ?
N5 C20 C21 N6 0.7(5) . . . . ?
N5 C20 C21 C22 -176.7(4) . . . . ?
C19 N6 C21 C20 0.6(5) . . . . ?
C25 N6 C21 C20 178.8(4) . . . . ?
C19 N6 C21 C22 178.0(4) . . . . ?
C25 N6 C21 C22 -3.9(7) . . . . ?
C20 C21 C22 C24 -61.6(7) . . . . ?
N6 C21 C22 C24 121.6(5) . . . . ?
C20 C21 C22 C23 60.7(7) . . . . ?
N6 C21 C22 C23 -116.0(6) . . . . ?
C19 N6 C25 C27 -116.1(4) . . . . ?
C21 N6 C25 C27 66.0(5) . . . . ?
C19 N6 C25 C26 115.1(4) . . . . ?
C21 N6 C25 C26 -62.8(5) . . . . ?
N3 B1 C28 C29 -86.5(5) . . . . ?
N5 B1 C28 C29 154.9(4) . . . . ?
N1 B1 C28 C29 32.3(6) . . . . ?
N3 B1 C28 C33 80.8(5) . . . . ?
N5 B1 C28 C33 -37.8(5) . . . . ?
N1 B1 C28 C33 -160.4(4) . . . . ?
C33 C28 C29 C30 3.2(7) . . . . ?
B1 C28 C29 C30 171.2(4) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C29 C30 C31 C32 -0.8(8) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C28 2.1(7) . . . . ?
C29 C28 C33 C32 -3.7(6) . . . . ?
B1 C28 C33 C32 -172.0(4) . . . . ?
C55 Si1 N11 C49 -130.2(4) . . . . ?
C57 Si1 N11 C49 106.1(4) . . . . ?
C56 Si1 N11 C49 -13.9(5) . . . . ?
C55 Si1 N11 Mo1 53.1(3) . . . . ?
C57 Si1 N11 Mo1 -70.6(3) . . . . ?
C56 Si1 N11 Mo1 169.5(3) . . . . ?
C59 Si2 N12 C51 -128.8(4) . . . . ?
C58 Si2 N12 C51 105.4(4) . . . . ?
C60 Si2 N12 C51 -12.2(4) . . . . ?
C59 Si2 N12 Mo1 56.4(3) . . . . ?
C58 Si2 N12 Mo1 -69.5(3) . . . . ?
C60 Si2 N12 Mo1 173.0(3) . . . . ?
C61 Si3 N13 C53 -123.5(4) . . . . ?
C63 Si3 N13 C53 111.5(4) . . . . ?
C62 Si3 N13 C53 -6.6(4) . . . . ?
C61 Si3 N13 Mo1 63.8(3) . . . . ?
C63 Si3 N13 Mo1 -61.1(3) . . . . ?
C62 Si3 N13 Mo1 -179.2(3) . . . . ?
Si1 N11 C49 C50 148.2(3) . . . . ?
Mo1 N11 C49 C50 -34.9(5) . . . . ?
C54 N10 C50 C49 79.7(5) . . . . ?
C52 N10 C50 C49 -155.7(4) . . . . ?
Mo1 N10 C50 C49 -38.5(4) . . . . ?
N11 C49 C50 N10 48.3(5) . . . . ?
Si2 N12 C51 C52 152.4(3) . . . . ?
Mo1 N12 C51 C52 -32.3(5) . . . . ?
C54 N10 C52 C51 -155.4(4) . . . . ?
C50 N10 C52 C51 80.0(5) . . . . ?
Mo1 N10 C52 C51 -37.3(4) . . . . ?
N12 C51 C52 N10 46.2(5) . . . . ?
Si3 N13 C53 C54 155.1(3) . . . . ?
Mo1 N13 C53 C54 -31.6(5) . . . . ?
C52 N10 C54 C53 79.9(5) . . . . ?
C50 N10 C54 C53 -156.3(4) . . . . ?
Mo1 N10 C54 C53 -38.2(4) . . . . ?
N13 C53 C54 N10 46.3(5) . . . . ?
C1S C2S C3S C4S 151(2) . . . . ?
C2S C3S C4S C5S -144(2) . . . . ?
C6S C7S C8S C9S 169.9(19) . . . . ?
C7S C8S C9S C10S 175(2) . . . . ?
C10D O6D C7D C8D -11(2) . . . . ?
O6D C7D C8D C9D 16(2) . . . . ?
C7D C8D C9D C10D -13(3) . . . . ?
C7D O6D C10D C9D 1(2) . . . . ?
C8D C9D C10D O6D 8(3) . . . . ?
C11S C12S C13S C14S 169(2) . . . . ?
C12S C13S C14S C15S 90(2) . . . . ?
C11D C12D C13D C14D 175.0(15) . . . . ?
C12D C13D C14D C15D -169.8(14) . . . . ?
