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#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518001.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_4518001
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 H144.01 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                90.5270(10)
_cell_angle_beta                 102.1060(10)
_cell_angle_gamma                114.5660(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5829(6)
_cell_length_b                   15.7156(7)
_cell_length_c                   20.1841(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.47
_cell_volume                     4369.7(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  0.1209
_diffrn_reflns_av_unetI/netI     0.0961
_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            142275
_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         27.513
_diffrn_reflns_theta_min         1.038
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2018'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         20078
_refine_ls_number_restraints     1107
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13400
_reflns_number_total             20078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           63_2
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_original_formula_sum        'C75 H144.01 B Fe Mo N14 O0.50 P Si3'
_cod_database_code               4518001
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.43727(4) 0.22278(3) 0.33454(3) 0.01298(12) Uani 1 1 d . . . . .
N1 N 0.3474(2) 0.0949(2) 0.43187(16) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.3929(2) 0.0173(2) 0.36838(16) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.4353(2) 0.2641(2) 0.47493(15) 0.0142(6) Uani 1 1 d . . . . .
N4 N 0.5735(2) 0.3668(2) 0.46082(15) 0.0140(6) Uani 1 1 d . . . . .
N5 N 0.2737(2) 0.2018(2) 0.39465(16) 0.0152(6) Uani 1 1 d . . . . .
N6 N 0.2382(2) 0.2348(2) 0.29134(16) 0.0169(6) Uani 1 1 d . . . . .
N7 N 0.6271(2) 0.2187(2) 0.32595(17) 0.0209(7) Uani 1 1 d . . . . .
N8 N 0.3653(2) 0.1241(2) 0.19102(17) 0.0207(7) Uani 1 1 d . . . . .
N9 N 0.5040(2) 0.4021(2) 0.26652(17) 0.0203(7) Uani 1 1 d . . . . .
B1 B 0.3334(3) 0.1803(3) 0.4587(2) 0.0159(7) Uani 1 1 d . . . . .
C1 C 0.3923(2) 0.1033(2) 0.38032(18) 0.0134(6) Uani 1 1 d . . . . .
C2 C 0.3165(3) 0.0041(3) 0.44938(19) 0.0176(7) Uani 1 1 d . . . . .
H2 H 0.280338 -0.019755 0.482845 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3452(3) -0.0452(3) 0.4120(2) 0.0181(7) Uani 1 1 d . . . . .
C4 C 0.3350(3) -0.1445(3) 0.4175(2) 0.0228(8) Uani 1 1 d . . . . .
H4 H 0.354086 -0.164145 0.377759 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4032(3) -0.1494(3) 0.4833(2) 0.0291(10) Uani 1 1 d . . . . .
H5A H 0.469137 -0.101025 0.486367 0.044 Uiso 1 1 calc R U . . .
H5B H 0.403450 -0.211669 0.482442 0.044 Uiso 1 1 calc R U . . .
H5C H 0.380402 -0.138648 0.522896 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2299(3) -0.2119(3) 0.4149(3) 0.0379(12) Uani 1 1 d . . . . .
H6A H 0.187828 -0.207817 0.372709 0.057 Uiso 1 1 calc R U . . .
H6B H 0.210290 -0.194824 0.454176 0.057 Uiso 1 1 calc R U . . .
H6C H 0.224008 -0.276416 0.416044 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4316(3) -0.0081(3) 0.3145(2) 0.0197(8) Uani 1 1 d . . . . .
H7 H 0.459066 0.049858 0.291217 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5158(3) -0.0329(3) 0.3437(2) 0.0288(9) Uani 1 1 d . . . . .
H8A H 0.562167 0.015513 0.380574 0.043 Uiso 1 1 calc R U . . .
H8B H 0.548269 -0.036004 0.307762 0.043 Uiso 1 1 calc R U . . .
H8C H 0.490999 -0.094005 0.361683 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3517(3) -0.0830(3) 0.2600(2) 0.0294(10) Uani 1 1 d . . . . .
H9A H 0.317289 -0.053645 0.229070 0.044 Uiso 1 1 calc R U . . .
H9B H 0.305848 -0.130773 0.281882 0.044 Uiso 1 1 calc R U . . .
H9C H 0.380497 -0.112693 0.234176 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4890(3) 0.2914(2) 0.42819(19) 0.0142(6) Uani 1 1 d . . . . .
C11 C 0.4854(3) 0.3199(2) 0.53633(19) 0.0164(7) Uani 1 1 d . . . . .
H11 H 0.462552 0.313710 0.576929 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5724(3) 0.3847(2) 0.52882(19) 0.0155(7) Uani 1 1 d . . . . .
C13 C 0.6495(3) 0.4618(3) 0.58121(19) 0.0186(7) Uani 1 1 d . . . . .
H13 H 0.709339 0.489991 0.563196 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6741(3) 0.4214(3) 0.6474(2) 0.0270(9) Uani 1 1 d . . . . .
H14A H 0.694481 0.372290 0.637954 0.040 Uiso 1 1 calc R U . . .
H14B H 0.616715 0.394444 0.666481 0.040 Uiso 1 1 calc R U . . .
H14C H 0.726923 0.471715 0.680167 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6188(3) 0.5396(3) 0.5942(2) 0.0262(9) Uani 1 1 d . . . . .
H15A H 0.600931 0.562674 0.550937 0.039 Uiso 1 1 calc R U . . .
H15B H 0.672858 0.591429 0.625044 0.039 Uiso 1 1 calc R U . . .
H15C H 0.562979 0.514650 0.615037 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6554(3) 0.4175(2) 0.42930(19) 0.0168(7) Uani 1 1 d . . . . .
H16 H 0.634269 0.389574 0.380702 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6761(3) 0.5212(3) 0.4279(2) 0.0245(9) Uani 1 1 d . . . . .
H17A H 0.614665 0.526918 0.414423 0.037 Uiso 1 1 calc R U . . .
H17B H 0.715708 0.548498 0.395143 0.037 Uiso 1 1 calc R U . . .
H17C H 0.711128 0.554826 0.473412 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7437(3) 0.4019(3) 0.4611(2) 0.0226(8) Uani 1 1 d . . . . .
H18A H 0.725813 0.334171 0.460005 0.034 Uiso 1 1 calc R U . . .
H18B H 0.768842 0.430693 0.508521 0.034 Uiso 1 1 calc R U . . .
H18C H 0.793832 0.430606 0.435564 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3089(3) 0.2223(2) 0.33815(19) 0.0149(7) Uani 1 1 d . . . . .
C20 C 0.1819(3) 0.1986(3) 0.3818(2) 0.0191(7) Uani 1 1 d . . . . .
H20 H 0.141713 0.183783 0.413412 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1579(3) 0.2192(3) 0.3192(2) 0.0200(7) Uani 1 1 d . . . . .
C22 C 0.0657(3) 0.2279(3) 0.2859(2) 0.0268(9) Uani 1 1 d . . . . .
H22 H 0.069122 0.244420 0.238517 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0580(4) 0.3064(5) 0.3248(3) 0.0556(16) Uani 1 1 d . . . . .
H23A H 0.114087 0.365896 0.324682 0.083 Uiso 1 1 calc R U . . .
H23B H 0.056763 0.292382 0.371918 0.083 Uiso 1 1 calc R U . . .
H23C H -0.001795 0.311540 0.303020 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0222(3) 0.1349(4) 0.2817(3) 0.0537(15) Uani 1 1 d . . . . .
H24A H -0.016984 0.086573 0.253926 0.081 Uiso 1 1 calc R U . . .
H24B H -0.081298 0.141950 0.260707 0.081 Uiso 1 1 calc R U . . .
H24C H -0.025181 0.116189 0.327607 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2443(3) 0.2579(3) 0.22200(19) 0.0190(7) Uani 1 1 d . . . . .
H25 H 0.308574 0.262779 0.216958 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1672(3) 0.1781(3) 0.1686(2) 0.0256(9) Uani 1 1 d . . . . .
H26A H 0.177928 0.121157 0.174126 0.038 Uiso 1 1 calc R U . . .
H26B H 0.171990 0.196649 0.122847 0.038 Uiso 1 1 calc R U . . .
H26C H 0.102487 0.165626 0.174877 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2449(3) 0.3536(3) 0.2098(2) 0.0263(9) Uani 1 1 d . . . . .
H27A H 0.296799 0.401718 0.244493 0.039 Uiso 1 1 calc R U . . .
H27B H 0.182202 0.351929 0.212714 0.039 Uiso 1 1 calc R U . . .
H27C H 0.255980 0.368637 0.164492 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2913(3) 0.1699(3) 0.52578(19) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.3104(3) 0.1180(3) 0.5780(2) 0.0234(8) Uani 1 1 d . . . . .
H29 H 0.343041 0.080577 0.570797 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2846(3) 0.1179(3) 0.6395(2) 0.0299(9) Uani 1 1 d . . . . .
H30 H 0.297488 0.079501 0.672588 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2401(3) 0.1735(3) 0.6527(2) 0.0296(9) Uani 1 1 d . . . . .
H31A H 0.222028 0.173703 0.694787 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2221(3) 0.2289(3) 0.6042(2) 0.0273(9) Uani 1 1 d . . . . .
H32 H 0.192148 0.268142 0.613081 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2475(3) 0.2275(3) 0.5427(2) 0.0217(8) Uani 1 1 d . . . . .
H33A H 0.234952 0.266934 0.510342 0.026 Uiso 1 1 calc R U . . .
C34 C 0.5554(3) 0.2198(2) 0.33179(19) 0.0169(7) Uani 1 1 d . . . . .
C35 C 0.7161(3) 0.2245(3) 0.3077(2) 0.0239(8) Uani 1 1 d . . . . .
C36 C 0.7733(3) 0.1976(4) 0.3681(2) 0.0364(11) Uani 1 1 d . . . . .
H36A H 0.794050 0.244155 0.407606 0.055 Uiso 1 1 calc R U . . .
H36B H 0.830543 0.195886 0.356330 0.055 Uiso 1 1 calc R U . . .
H36C H 0.732185 0.135345 0.379240 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7715(3) 0.3251(3) 0.2922(2) 0.0337(10) Uani 1 1 d . . . . .
H37A H 0.785747 0.369131 0.331937 0.051 Uiso 1 1 calc R U . . .
H37B H 0.731978 0.338843 0.253009 0.051 Uiso 1 1 calc R U . . .
H37C H 0.832480 0.331906 0.281545 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6851(3) 0.1552(3) 0.2447(2) 0.0325(10) Uani 1 1 d . . . . .
H38A H 0.648534 0.173907 0.206686 0.049 Uiso 1 1 calc R U . . .
H38B H 0.644112 0.091925 0.254199 0.049 Uiso 1 1 calc R U . . .
H38C H 0.742825 0.155119 0.232617 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3880(3) 0.1582(2) 0.2465(2) 0.0168(7) Uani 1 1 d . . . . .
C40 C 0.3532(3) 0.0909(3) 0.1198(2) 0.0240(8) Uani 1 1 d . . . . .
C41 C 0.2538(3) 0.0073(3) 0.0962(2) 0.0366(11) Uani 1 1 d . . . . .
H41A H 0.249526 -0.042679 0.125801 0.055 Uiso 1 1 calc R U . . .
H41B H 0.245401 -0.016430 0.049132 0.055 Uiso 1 1 calc R U . . .
H41C H 0.202778 0.027518 0.098580 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4357(3) 0.0634(3) 0.1177(2) 0.0314(10) Uani 1 1 d . . . . .
H42A H 0.498033 0.118351 0.133912 0.047 Uiso 1 1 calc R U . . .
H42B H 0.429785 0.040970 0.070786 0.047 Uiso 1 1 calc R U . . .
H42C H 0.432202 0.013328 0.147048 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3614(4) 0.1731(3) 0.0779(2) 0.0319(10) Uani 1 1 d . . . . .
H43A H 0.428738 0.221087 0.089014 0.048 Uiso 1 1 calc R U . . .
H43B H 0.318979 0.200417 0.088471 0.048 Uiso 1 1 calc R U . . .
H43C H 0.341768 0.150557 0.029250 0.048 Uiso 1 1 calc R U . . .
C44 C 0.4765(3) 0.3347(3) 0.29388(19) 0.0173(7) Uani 1 1 d . . . . .
C45 C 0.5412(3) 0.4785(3) 0.2236(2) 0.0237(8) Uani 1 1 d . . . . .
C46 C 0.5289(4) 0.5620(3) 0.2500(3) 0.0367(11) Uani 1 1 d . . . . .
H46A H 0.460213 0.543579 0.248706 0.055 Uiso 1 1 calc R U . . .
H46B H 0.551209 0.613009 0.221295 0.055 Uiso 1 1 calc R U . . .
H46C H 0.567223 0.583455 0.296978 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4821(3) 0.4411(3) 0.1509(2) 0.0339(10) Uani 1 1 d . . . . .
H47A H 0.413475 0.423875 0.148959 0.051 Uiso 1 1 calc R U . . .
H47B H 0.489801 0.385581 0.136341 0.051 Uiso 1 1 calc R U . . .
H47C H 0.505079 0.489905 0.120685 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6470(3) 0.5008(3) 0.2280(2) 0.0340(10) Uani 1 1 d . . . . .
H48A H 0.651419 0.446269 0.207692 0.051 Uiso 1 1 calc R U . . .
H48B H 0.682656 0.515270 0.275906 0.051 Uiso 1 1 calc R U . . .
H48C H 0.675287 0.555135 0.203273 0.051 Uiso 1 1 calc R U . . .
Mo1 Mo 0.25890(2) 0.64728(2) 0.02977(2) 0.01942(10) Uani 1 1 d . . . . .
P1 P 0.32766(13) 0.67652(13) -0.05736(10) 0.0209(4) Uani 0.812(7) 1 d . . P A 1
N14 N 0.3767(11) 0.6975(11) -0.1174(7) 0.0283(15) Uani 0.812(7) 1 d . . P A 1
N14D N 0.307(2) 0.662(2) -0.0476(17) 0.0209(4) Uani 0.188(7) 1 d . . P A 2
P1D P 0.3585(17) 0.6867(17) -0.1088(10) 0.0283(15) Uani 0.188(7) 1 d . . P A 2
Si1 Si 0.22027(9) 0.43647(8) -0.03802(6) 0.0275(3) Uani 1 1 d . . . . .
Si2 Si 0.49348(8) 0.77925(8) 0.10049(6) 0.0228(2) Uani 1 1 d . . . . .
Si3 Si 0.15706(8) 0.76693(8) -0.06629(6) 0.0246(3) Uani 1 1 d . . . . .
N10 N 0.1873(2) 0.6167(2) 0.11782(17) 0.0218(7) Uani 1 1 d . . . . .
N11 N 0.2010(3) 0.5050(2) 0.01908(18) 0.0257(7) Uani 1 1 d . . . . .
N12 N 0.3761(2) 0.7135(2) 0.10841(17) 0.0232(7) Uani 1 1 d . . . . .
N13 N 0.1679(2) 0.7100(3) 0.00580(18) 0.0255(7) Uani 1 1 d . . . . .
C49 C 0.1338(3) 0.4583(3) 0.0629(2) 0.0258(9) Uani 1 1 d . . . . .
H49A H 0.132612 0.395730 0.070562 0.031 Uiso 1 1 calc R U . . .
H49B H 0.067383 0.449070 0.039984 0.031 Uiso 1 1 calc R U . . .
C50 C 0.1666(4) 0.5186(3) 0.1314(2) 0.0351(10) Uani 1 1 d . . . . .
H50A H 0.114971 0.494755 0.156846 0.042 Uiso 1 1 calc R U . . .
H50B H 0.225669 0.515838 0.159143 0.042 Uiso 1 1 calc R U . . .
C51 C 0.3586(3) 0.6971(3) 0.1767(2) 0.0248(8) Uani 1 1 d . . . . .
H51A H 0.405817 0.751763 0.209632 0.030 Uiso 1 1 calc R U . . .
H51B H 0.367751 0.640787 0.190938 0.030 Uiso 1 1 calc R U . . .
C52 C 0.2570(3) 0.6828(3) 0.1770(2) 0.0337(10) Uani 1 1 d . . . . .
H52A H 0.240596 0.657435 0.219715 0.040 Uiso 1 1 calc R U . . .
H52B H 0.252754 0.743934 0.175186 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1166(3) 0.7153(3) 0.0579(2) 0.0283(9) Uani 1 1 d . . . . .
H53A H 0.053911 0.715945 0.035783 0.034 Uiso 1 1 calc R U . . .
H53B H 0.155960 0.774188 0.088864 0.034 Uiso 1 1 calc R U . . .
C54 C 0.0984(4) 0.6301(4) 0.0992(3) 0.0366(10) Uani 1 1 d . . . . .
H54A H 0.078643 0.641079 0.140803 0.044 Uiso 1 1 calc R U . . .
H54B H 0.045346 0.572961 0.071554 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3508(3) 0.4699(3) -0.0323(3) 0.0340(10) Uani 1 1 d . . . . .
H55A H 0.379055 0.529780 -0.051268 0.051 Uiso 1 1 calc R U . . .
H55B H 0.357767 0.420907 -0.058070 0.051 Uiso 1 1 calc R U . . .
H55C H 0.384642 0.476540 0.015596 0.051 Uiso 1 1 calc R U . . .
C56 C 0.1711(4) 0.3105(3) -0.0188(3) 0.0489(14) Uani 1 1 d . . . . .
H56A H 0.203279 0.306859 0.027610 0.073 Uiso 1 1 calc R U . . .
H56B H 0.183455 0.272674 -0.051305 0.073 Uiso 1 1 calc R U . . .
H56C H 0.101092 0.286297 -0.022771 0.073 Uiso 1 1 calc R U . . .
C57 C 0.1591(4) 0.4375(4) -0.1284(2) 0.0412(12) Uani 1 1 d . . . . .
H57A H 0.190936 0.500136 -0.142936 0.062 Uiso 1 1 calc R U . . .
H57B H 0.090609 0.422338 -0.131432 0.062 Uiso 1 1 calc R U . . .
H57C H 0.163830 0.390710 -0.158041 0.062 Uiso 1 1 calc R U . . .
C58 C 0.5482(3) 0.7058(3) 0.0693(3) 0.0315(10) Uani 1 1 d . . . . .
H58A H 0.514330 0.679465 0.022007 0.047 Uiso 1 1 calc R U . . .
H58B H 0.541939 0.654420 0.097884 0.047 Uiso 1 1 calc R U . . .
H58C H 0.617020 0.744850 0.071619 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5039(3) 0.8764(3) 0.0471(2) 0.0299(9) Uani 1 1 d . . . . .
H59A H 0.478497 0.850927 -0.000996 0.045 Uiso 1 1 calc R U . . .
H59B H 0.572252 0.921203 0.054590 0.045 Uiso 1 1 calc R U . . .
H59C H 0.466489 0.908467 0.059522 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5749(3) 0.8387(4) 0.1856(2) 0.0401(12) Uani 1 1 d . . . . .
H60A H 0.553016 0.882452 0.203486 0.060 Uiso 1 1 calc R U . . .
H60B H 0.641608 0.873591 0.180722 0.060 Uiso 1 1 calc R U . . .
H60C H 0.572781 0.791325 0.217235 0.060 Uiso 1 1 calc R U . . .
C61 C 0.1092(3) 0.6844(3) -0.1459(2) 0.0341(10) Uani 1 1 d . . . . .
H61A H 0.156754 0.660705 -0.151071 0.051 Uiso 1 1 calc R U . . .
H61B H 0.097372 0.717593 -0.185158 0.051 Uiso 1 1 calc R U . . .
H61C H 0.048262 0.631516 -0.143294 0.051 Uiso 1 1 calc R U . . .
C62 C 0.0655(3) 0.8163(4) -0.0663(3) 0.0368(11) Uani 1 1 d . . . . .
H62A H 0.002092 0.764845 -0.067111 0.055 Uiso 1 1 calc R U . . .
H62B H 0.060513 0.849640 -0.106748 0.055 Uiso 1 1 calc R U . . .
H62C H 0.086417 0.860191 -0.025188 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2716(3) 0.8704(3) -0.0722(2) 0.0279(9) Uani 1 1 d . . . . .
H63A H 0.318391 0.848069 -0.081600 0.042 Uiso 1 1 calc R U . . .
H63B H 0.299277 0.911193 -0.028953 0.042 Uiso 1 1 calc R U . . .
H63C H 0.256931 0.905907 -0.109060 0.042 Uiso 1 1 calc R U . . .
C1S C 0.043(2) -0.1357(15) 0.4731(11) 0.166(7) Uiso 0.5 1 d D U P B -1
H1S1 H 0.040682 -0.197896 0.481894 0.249 Uiso 0.5 1 calc R U P B -1
H1S2 H -0.002224 -0.141151 0.429934 0.249 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.109338 -0.092993 0.470393 0.249 Uiso 0.5 1 calc R U P B -1
C2S C 0.0155(12) -0.0963(9) 0.5319(8) 0.097(3) Uiso 0.5 1 d D U P B -1
H2S1 H -0.050545 -0.140570 0.534987 0.116 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.060944 -0.092443 0.575419 0.116 Uiso 0.5 1 calc R U P B -1
C3S C 0.0176(11) -0.0060(10) 0.5232(8) 0.085(4) Uiso 0.5 1 d D U P B -1
H3S1 H 0.002501 -0.003352 0.473346 0.101 Uiso 0.5 1 calc R U P B -1
H3S2 H 0.086254 0.039336 0.540495 0.101 Uiso 0.5 1 calc R U P B -1
C4S C -0.0382(13) 0.0336(11) 0.5496(8) 0.097(3) Uiso 0.5 1 d D U P B -1
H4S1 H 0.000925 0.072768 0.593258 0.116 Uiso 0.5 1 calc R U P B -1
H4S2 H -0.096804 -0.017839 0.558736 0.116 Uiso 0.5 1 calc R U P B -1
C5S C -0.0689(19) 0.0942(17) 0.4991(13) 0.166(7) Uiso 0.5 1 d D U P B -1
H5S1 H -0.106759 0.120183 0.518381 0.249 Uiso 0.5 1 calc R U P B -1
H5S2 H -0.010968 0.145708 0.490595 0.249 Uiso 0.5 1 calc R U P B -1
H5S3 H -0.108604 0.055187 0.456105 0.249 Uiso 0.5 1 calc R U P B -1
C6S C 0.0642(11) 0.8584(14) 0.2443(10) 0.126(4) Uani 0.502(5) 1 d D U P C 1
H6S1 H 0.074817 0.833354 0.288015 0.189 Uiso 0.502(5) 1 calc R U P C 1
H6S2 H 0.063063 0.816272 0.207685 0.189 Uiso 0.502(5) 1 calc R U P C 1
H6S3 H 0.116962 0.921000 0.245743 0.189 Uiso 0.502(5) 1 calc R U P C 1
C7S C -0.0321(11) 0.8656(13) 0.2310(8) 0.120(3) Uani 0.502(5) 1 d D U P C 1
H7S1 H -0.085073 0.802538 0.230441 0.144 Uiso 0.502(5) 1 calc R U P C 1
H7S2 H -0.031139 0.907333 0.268523 0.144 Uiso 0.502(5) 1 calc R U P C 1
C8S C -0.0519(9) 0.9039(11) 0.1644(8) 0.112(3) Uani 0.502(5) 1 d D U P C 1
H8S1 H -0.042744 0.868097 0.127948 0.135 Uiso 0.502(5) 1 calc R U P C 1
H8S2 H -0.004657 0.970461 0.167565 0.135 Uiso 0.502(5) 1 calc R U P C 1
C9S C -0.1541(10) 0.8974(13) 0.1456(8) 0.129(5) Uani 0.502(5) 1 d D U P C 1
H9S1 H -0.201324 0.830604 0.140929 0.155 Uiso 0.502(5) 1 calc R U P C 1
H9S2 H -0.163956 0.931338 0.182788 0.155 Uiso 0.502(5) 1 calc R U P C 1
C10S C -0.1732(14) 0.9381(15) 0.0807(11) 0.202(9) Uani 0.502(5) 1 d D U P C 1
H10A H -0.239804 0.932449 0.070636 0.303 Uiso 0.502(5) 1 calc R U P C 1
H10B H -0.127537 1.004623 0.085405 0.303 Uiso 0.502(5) 1 calc R U P C 1
H10C H -0.164901 0.903901 0.043550 0.303 Uiso 0.502(5) 1 calc R U P C 1
O6D O 0.1251(5) 0.9587(5) 0.2860(4) 0.0549(19) Uani 0.498(5) 1 d D U P C 2
C7D C 0.1232(8) 0.9332(8) 0.2199(5) 0.071(3) Uani 0.498(5) 1 d D U P C 2
H7D1 H 0.181386 0.921805 0.221103 0.085 Uiso 0.498(5) 1 calc R U P C 2
H7D2 H 0.129994 0.987835 0.193926 0.085 Uiso 0.498(5) 1 calc R U P C 2
C8D C 0.0376(11) 0.8501(12) 0.1810(8) 0.114(3) Uani 0.498(5) 1 d D U P C 2
H8D1 H 0.055762 0.799910 0.168286 0.137 Uiso 0.498(5) 1 calc R U P C 2
H8D2 H 0.004686 0.867167 0.139359 0.137 Uiso 0.498(5) 1 calc R U P C 2
C9D C -0.0249(12) 0.8205(13) 0.2317(8) 0.120(3) Uani 0.498(5) 1 d D U P C 2
H9D1 H -0.088181 0.822333 0.213571 0.144 Uiso 0.498(5) 1 calc R U P C 2
H9D2 H -0.036439 0.756071 0.242957 0.144 Uiso 0.498(5) 1 calc R U P C 2
C10D C 0.0324(9) 0.8911(10) 0.2932(8) 0.091(3) Uani 0.498(5) 1 d D U P C 2
H10D H -0.005872 0.924853 0.302517 0.110 Uiso 0.498(5) 1 calc R U P C 2
H10E H 0.042319 0.857228 0.333090 0.110 Uiso 0.498(5) 1 calc R U P C 2
C11S C 0.9286(13) 0.6652(13) 0.4676(8) 0.092(2) Uani 0.378(5) 1 d D U P D 1
H11B H 0.971314 0.727226 0.492799 0.137 Uiso 0.378(5) 1 calc R U P D 1
H11C H 0.861600 0.658252 0.456011 0.137 Uiso 0.378(5) 1 calc R U P D 1
H11D H 0.932640 0.616091 0.496007 0.137 Uiso 0.378(5) 1 calc R U P D 1
C12S C 0.9560(12) 0.6572(13) 0.4115(9) 0.092(2) Uani 0.378(5) 1 d D U P D 1
H12A H 0.953541 0.708455 0.384111 0.110 Uiso 0.378(5) 1 calc R U P D 1
H12B H 1.024418 0.666390 0.424015 0.110 Uiso 0.378(5) 1 calc R U P D 1
C13S C 0.9051(11) 0.5782(12) 0.3739(8) 0.092(2) Uani 0.378(5) 1 d D U P D 1
H13B H 0.835759 0.557139 0.374040 0.110 Uiso 0.378(5) 1 calc R U P D 1
H13C H 0.925728 0.529993 0.392831 0.110 Uiso 0.378(5) 1 calc R U P D 1
C14S C 0.9157(10) 0.5867(11) 0.3112(7) 0.0658(19) Uani 0.378(5) 1 d D U P D 1
H14D H 0.855793 0.541334 0.279240 0.079 Uiso 0.378(5) 1 calc R U P D 1
H14E H 0.926372 0.650939 0.299919 0.079 Uiso 0.378(5) 1 calc R U P D 1
C15S C 0.9891(13) 0.5708(15) 0.3042(10) 0.072(2) Uani 0.378(5) 1 d D U P D 1
H15D H 0.996119 0.577322 0.257178 0.108 Uiso 0.378(5) 1 calc R U P D 1
H15E H 1.048385 0.616244 0.335439 0.108 Uiso 0.378(5) 1 calc R U P D 1
H15F H 0.977928 0.506827 0.314796 0.108 Uiso 0.378(5) 1 calc R U P D 1
C11D C 0.9789(8) 0.6596(9) 0.4941(7) 0.092(2) Uani 0.622(5) 1 d D U P D 2
H11E H 1.003850 0.658833 0.542791 0.137 Uiso 0.622(5) 1 calc R U P D 2
H11F H 1.005752 0.724502 0.482471 0.137 Uiso 0.622(5) 1 calc R U P D 2
H11G H 0.907928 0.634124 0.483915 0.137 Uiso 0.622(5) 1 calc R U P D 2
C12D C 1.0050(8) 0.6071(7) 0.4576(5) 0.092(2) Uani 0.622(5) 1 d D U P D 2
H12C H 1.076529 0.633948 0.473668 0.110 Uiso 0.622(5) 1 calc R U P D 2
H12D H 0.980138 0.544894 0.475091 0.110 Uiso 0.622(5) 1 calc R U P D 2
C13D C 0.9892(8) 0.5876(9) 0.3927(5) 0.092(2) Uani 0.622(5) 1 d D U P D 2
H13D H 1.012777 0.648654 0.373490 0.110 Uiso 0.622(5) 1 calc R U P D 2
H13E H 0.917769 0.557139 0.375338 0.110 Uiso 0.622(5) 1 calc R U P D 2
C14D C 1.0235(7) 0.5348(6) 0.3644(4) 0.0658(19) Uani 0.622(5) 1 d D U P D 2
H14F H 0.987900 0.468787 0.373015 0.079 Uiso 0.622(5) 1 calc R U P D 2
H14G H 1.092515 0.555538 0.387870 0.079 Uiso 0.622(5) 1 calc R U P D 2
C15D C 1.0173(9) 0.5368(8) 0.2959(5) 0.072(2) Uani 0.622(5) 1 d D U P D 2
H15G H 1.044255 0.496021 0.280492 0.108 Uiso 0.622(5) 1 calc R U P D 2
H15H H 0.949086 0.514414 0.271650 0.108 Uiso 0.622(5) 1 calc R U P D 2
H15I H 1.054018 0.601427 0.286551 0.108 Uiso 0.622(5) 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 88.72(16) . . ?
C44 Fe1 C39 87.73(16) . . ?
C34 Fe1 C39 87.21(15) . . ?
C44 Fe1 C10 92.31(15) . . ?
C34 Fe1 C10 93.05(15) . . ?
C39 Fe1 C10 179.74(15) . . ?
C44 Fe1 C19 92.85(15) . . ?
C34 Fe1 C19 178.40(15) . . ?
C39 Fe1 C19 92.52(15) . . ?
C10 Fe1 C19 87.22(14) . . ?
C44 Fe1 C1 178.00(16) . . ?
C34 Fe1 C1 92.95(15) . . ?
C39 Fe1 C1 93.44(15) . . ?
C10 Fe1 C1 86.51(14) . . ?
C19 Fe1 C1 85.49(14) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 B1 119.4(3) . . ?
C2 N1 B1 130.9(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C7 125.1(3) . . ?
C3 N2 C7 124.7(3) . . ?
C10 N3 C11 110.2(3) . . ?
C10 N3 B1 122.2(3) . . ?
C11 N3 B1 127.6(3) . . ?
C10 N4 C12 110.5(3) . . ?
C10 N4 C16 124.3(3) . . ?
C12 N4 C16 125.2(3) . . ?
C19 N5 C20 109.2(3) . . ?
C19 N5 B1 120.2(3) . . ?
C20 N5 B1 130.5(3) . . ?
C19 N6 C21 110.1(3) . . ?
C19 N6 C25 124.9(3) . . ?
C21 N6 C25 125.0(3) . . ?
C34 N7 C35 170.3(4) . . ?
C39 N8 C40 170.4(4) . . ?
C44 N9 C45 170.8(4) . . ?
N3 B1 N5 105.9(3) . . ?
N3 B1 N1 105.8(3) . . ?
N5 B1 N1 103.6(3) . . ?
N3 B1 C28 108.0(3) . . ?
N5 B1 C28 115.8(3) . . ?
N1 B1 C28 116.9(3) . . ?
N1 C1 N2 105.4(3) . . ?
N1 C1 Fe1 121.5(2) . . ?
N2 C1 Fe1 132.9(3) . . ?
C3 C2 N1 109.5(3) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 105.2(3) . . ?
C2 C3 C4 128.1(4) . . ?
N2 C3 C4 126.5(3) . . ?
C3 C4 C6 110.6(3) . . ?
C3 C4 C5 110.7(3) . . ?
C6 C4 C5 110.8(4) . . ?
C3 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
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(3) . . ?
N2 C7 C9 112.0(3) . . ?
C8 C7 C9 113.4(3) . . ?
N2 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C9 C7 H7 106.3 . . ?
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 105.5(3) . . ?
N3 C10 Fe1 119.7(3) . . ?
N4 C10 Fe1 134.8(3) . . ?
C12 C11 N3 108.6(3) . . ?
C12 C11 H11 125.7 . . ?
N3 C11 H11 125.7 . . ?
C11 C12 N4 105.2(3) . . ?
C11 C12 C13 127.4(3) . . ?
N4 C12 C13 127.4(3) . . ?
C12 C13 C15 111.5(3) . . ?
C12 C13 C14 110.3(3) . . ?
C15 C13 C14 110.9(3) . . ?
C12 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
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 113.5(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 120.9(3) . . ?
N6 C19 Fe1 133.7(3) . . ?
C21 C20 N5 110.3(3) . . ?
C21 C20 H20 124.9 . . ?
N5 C20 H20 124.9 . . ?
C20 C21 N6 105.1(3) . . ?
C20 C21 C22 127.4(4) . . ?
N6 C21 C22 127.5(4) . . ?
C23 C22 C21 109.9(4) . . ?
C23 C22 C24 111.5(4) . . ?
C21 C22 C24 110.4(4) . . ?
C23 C22 H22 108.3 . . ?
C21 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 112.7(3) . . ?
N6 C25 C26 111.6(3) . . ?
C27 C25 C26 113.3(3) . . ?
N6 C25 H25 106.2 . . ?
C27 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
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 113.9(4) . . ?
C29 C28 B1 123.3(3) . . ?
C33 C28 B1 121.7(3) . . ?
C30 C29 C28 123.7(4) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.3(4) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 122.9(4) . . ?
C32 C33 H33A 118.5 . . ?
C28 C33 H33A 118.5 . . ?
N7 C34 Fe1 175.8(3) . . ?
N7 C35 C38 107.6(3) . . ?
N7 C35 C36 107.3(3) . . ?
C38 C35 C36 111.0(4) . . ?
N7 C35 C37 107.5(3) . . ?
C38 C35 C37 110.6(4) . . ?
C36 C35 C37 112.6(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 173.8(3) . . ?
N8 C40 C42 107.3(3) . . ?
N8 C40 C43 107.2(3) . . ?
C42 C40 C43 110.0(4) . . ?
N8 C40 C41 108.7(3) . . ?
C42 C40 C41 111.8(4) . . ?
C43 C40 C41 111.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N9 C44 Fe1 175.7(3) . . ?
N9 C45 C46 108.0(3) . . ?
N9 C45 C48 107.7(3) . . ?
C46 C45 C48 112.1(4) . . ?
N9 C45 C47 107.0(3) . . ?
C46 C45 C47 111.9(4) . . ?
C48 C45 C47 109.9(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 95.7(10) . . ?
N14D Mo1 N13 99.5(11) . . ?
N11 Mo1 N13 118.16(15) . . ?
N14D Mo1 N12 105.6(11) . . ?
N11 Mo1 N12 116.19(14) . . ?
N13 Mo1 N12 116.33(14) . . ?
N11 Mo1 P1 99.90(11) . . ?
N13 Mo1 P1 100.07(11) . . ?
N12 Mo1 P1 100.85(11) . . ?
N14D Mo1 N10 174.2(10) . . ?
N11 Mo1 N10 79.82(13) . . ?
N13 Mo1 N10 79.63(13) . . ?
N12 Mo1 N10 79.74(13) . . ?
P1 Mo1 N10 179.41(11) . . ?
N14 P1 Mo1 179.3(7) . . ?
P1D N14D Mo1 173(2) . . ?
N11 Si1 C55 113.0(2) . . ?
N11 Si1 C57 112.5(2) . . ?
C55 Si1 C57 109.1(2) . . ?
N11 Si1 C56 110.5(2) . . ?
C55 Si1 C56 104.2(2) . . ?
C57 Si1 C56 107.1(3) . . ?
N12 Si2 C59 112.97(19) . . ?
N12 Si2 C58 112.81(19) . . ?
C59 Si2 C58 110.3(2) . . ?
N12 Si2 C60 110.3(2) . . ?
C59 Si2 C60 104.6(2) . . ?
C58 Si2 C60 105.2(2) . . ?
N13 Si3 C61 111.9(2) . . ?
N13 Si3 C63 114.36(19) . . ?
C61 Si3 C63 109.7(2) . . ?
N13 Si3 C62 109.7(2) . . ?
C61 Si3 C62 105.5(2) . . ?
C63 Si3 C62 105.2(2) . . ?
C54 N10 C52 111.7(3) . . ?
C54 N10 C50 111.5(3) . . ?
C52 N10 C50 110.3(3) . . ?
C54 N10 Mo1 108.1(3) . . ?
C52 N10 Mo1 107.1(2) . . ?
C50 N10 Mo1 107.9(3) . . ?
C49 N11 Si1 118.9(3) . . ?
C49 N11 Mo1 115.5(3) . . ?
Si1 N11 Mo1 125.63(19) . . ?
C51 N12 Si2 118.9(3) . . ?
C51 N12 Mo1 115.7(3) . . ?
Si2 N12 Mo1 125.28(19) . . ?
C53 N13 Si3 119.0(3) . . ?
C53 N13 Mo1 116.0(3) . . ?
Si3 N13 Mo1 124.64(19) . . ?
N11 C49 C50 109.9(3) . . ?
N11 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
N11 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N10 C50 C49 108.3(4) . . ?
N10 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
N10 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
N12 C51 C52 110.4(3) . . ?
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 110.0(4) . . ?
N10 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
N10 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
N13 C53 C54 109.9(3) . . ?
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 109.1(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 113.2(9) . . ?
C3S C2S H2S1 108.9 . . ?
C1S C2S H2S1 108.9 . . ?
C3S C2S H2S2 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 126.9(11) . . ?
C2S C3S H3S1 105.6 . . ?
C4S C3S H3S1 105.6 . . ?
C2S C3S H3S2 105.6 . . ?
C4S C3S H3S2 105.6 . . ?
H3S1 C3S H3S2 106.1 . . ?
C3S C4S C5S 111.3(9) . . ?
C3S C4S H4S1 109.4 . . ?
C5S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
C5S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C7S C6S H6S1 109.5 . . ?
C7S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C7S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S C6S 111.6(9) . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 108.0 . . ?
C7S C8S C9S 112.0(9) . . ?
C7S C8S H8S1 109.2 . . ?
C9S C8S H8S1 109.2 . . ?
C7S C8S H8S2 109.2 . . ?
C9S C8S H8S2 109.2 . . ?
H8S1 C8S H8S2 107.9 . . ?
C10S C9S C8S 112.3(9) . . ?
C10S C9S H9S1 109.1 . . ?
C8S C9S H9S1 109.1 . . ?
C10S C9S H9S2 109.2 . . ?
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 101.6(9) . . ?
O6D C7D C8D 118.5(9) . . ?
O6D C7D H7D1 107.7 . . ?
C8D C7D H7D1 107.7 . . ?
O6D C7D H7D2 107.7 . . ?
C8D C7D H7D2 107.7 . . ?
H7D1 C7D H7D2 107.1 . . ?
C7D C8D C9D 101.7(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 104.5(9) . . ?
C10D C9D H9D1 110.9 . . ?
C8D C9D H9D1 110.9 . . ?
C10D C9D H9D2 110.9 . . ?
C8D C9D H9D2 110.9 . . ?
H9D1 C9D H9D2 108.9 . . ?
O6D C10D C9D 113.8(10) . . ?
O6D C10D H10D 108.8 . . ?
C9D C10D H10D 108.8 . . ?
O6D C10D H10E 108.8 . . ?
C9D C10D H10E 108.8 . . ?
H10D C10D H10E 107.7 . . ?
C12S C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12S C11S H11D 109.5 . . ?
H11B C11S H11D 109.5 . . ?
H11C C11S H11D 109.5 . . ?
C13S C12S C11S 115.2(14) . . ?
C13S C12S H12A 108.5 . . ?
C11S C12S H12A 108.5 . . ?
C13S C12S H12B 108.5 . . ?
C11S C12S H12B 108.5 . . ?
H12A C12S H12B 107.5 . . ?
C12S C13S C14S 110.6(14) . . ?
C12S C13S H13B 109.5 . . ?
C14S C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13B C13S H13C 108.1 . . ?
C15S C14S C13S 110.3(12) . . ?
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(10) . . ?
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 123.8(10) . . ?
C12D C13D H13D 106.4 . . ?
C14D C13D H13D 106.4 . . ?
C12D C13D H13E 106.4 . . ?
C14D C13D H13E 106.4 . . ?
H13D C13D H13E 106.5 . . ?
C13D C14D C15D 116.1(9) . . ?
C13D C14D H14F 108.3 . . ?
C15D C14D H14F 108.2 . . ?
C13D C14D H14G 108.2 . . ?
C15D C14D H14G 108.3 . . ?
H14F C14D H14G 107.4 . . ?
C14D C15D H15G 109.5 . . ?
C14D C15D H15H 109.5 . . ?
H15G C15D H15H 109.5 . . ?
C14D C15D H15I 109.5 . . ?
H15G C15D H15I 109.5 . . ?
H15H C15D H15I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C44 1.867(4) . ?
Fe1 C34 1.874(4) . ?
Fe1 C39 1.877(4) . ?
Fe1 C10 1.997(4) . ?
Fe1 C19 2.014(4) . ?
Fe1 C1 2.019(4) . ?
N1 C1 1.349(5) . ?
N1 C2 1.379(5) . ?
N1 B1 1.557(5) . ?
N2 C1 1.376(4) . ?
N2 C3 1.405(5) . ?
N2 C7 1.474(5) . ?
N3 C10 1.347(5) . ?
N3 C11 1.385(5) . ?
N3 B1 1.549(5) . ?
N4 C10 1.377(4) . ?
N4 C12 1.404(5) . ?
N4 C16 1.474(5) . ?
N5 C19 1.352(5) . ?
N5 C20 1.379(5) . ?
N5 B1 1.554(5) . ?
N6 C19 1.376(5) . ?
N6 C21 1.409(5) . ?
N6 C25 1.462(5) . ?
N7 C34 1.155(5) . ?
N7 C35 1.475(5) . ?
N8 C39 1.153(5) . ?
N8 C40 1.471(5) . ?
N9 C44 1.159(5) . ?
N9 C45 1.476(5) . ?
B1 C28 1.606(6) . ?
C2 C3 1.338(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.510(5) . ?
C4 C6 1.526(6) . ?
C4 C5 1.541(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 1.525(5) . ?
C7 C9 1.526(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.357(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(5) . ?
C13 C15 1.524(5) . ?
C13 C14 1.529(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 1.511(5) . ?
C16 C17 1.526(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 1.323(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(5) . ?
C22 C23 1.515(6) . ?
C22 C24 1.518(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(5) . ?
C25 C26 1.535(5) . ?
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 1.397(5) . ?
C28 C33 1.417(5) . ?
C29 C30 1.384(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C38 1.522(6) . ?
C35 C36 1.526(6) . ?
C35 C37 1.528(6) . ?
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 C42 1.525(6) . ?
C40 C43 1.526(6) . ?
C40 C41 1.529(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.510(6) . ?
C45 C48 1.520(6) . ?
C45 C47 1.520(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 1.85(3) . ?
Mo1 N11 2.023(3) . ?
Mo1 N13 2.024(3) . ?
Mo1 N12 2.028(3) . ?
Mo1 P1 2.2018(16) . ?
Mo1 N10 2.244(3) . ?
P1 N14 1.533(7) . ?
N14D P1D 1.58(3) . ?
Si1 N11 1.723(4) . ?
Si1 C55 1.855(5) . ?
Si1 C57 1.877(5) . ?
Si1 C56 1.880(5) . ?
Si2 N12 1.729(4) . ?
Si2 C59 1.847(5) . ?
Si2 C58 1.867(4) . ?
Si2 C60 1.873(5) . ?
Si3 N13 1.730(4) . ?
Si3 C61 1.864(5) . ?
Si3 C63 1.877(4) . ?
Si3 C62 1.886(5) . ?
N10 C54 1.461(6) . ?
N10 C52 1.477(5) . ?
N10 C50 1.478(5) . ?
N11 C49 1.475(5) . ?
N12 C51 1.465(5) . ?
N13 C53 1.470(5) . ?
C49 C50 1.532(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.505(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.539(6) . ?
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 1.551(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.418(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.436(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.539(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.521(8) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.503(9) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.518(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.489(9) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
O6D C7D 1.379(8) . ?
O6D C10D 1.432(8) . ?
C7D C8D 1.482(8) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.503(10) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.502(9) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11S C12S 1.314(9) . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11S H11D 0.9800 . ?
C12S C13S 1.287(10) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C13S C14S 1.312(10) . ?
C13S H13B 0.9900 . ?
C13S H13C 0.9900 . ?
C14S C15S 1.302(10) . ?
C14S H14D 0.9900 . ?
C14S H14E 0.9900 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C15S H15F 0.9800 . ?
C11D C12D 1.336(7) . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C11D H11G 0.9800 . ?
C12D C13D 1.289(7) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D C14D 1.337(7) . ?
C13D H13D 0.9900 . ?
C13D H13E 0.9900 . ?
C14D C15D 1.367(7) . ?
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(4) . . . . ?
C11 N3 B1 N5 126.8(4) . . . . ?
C10 N3 B1 N1 55.1(4) . . . . ?
C11 N3 B1 N1 -123.7(4) . . . . ?
C10 N3 B1 C28 -179.1(3) . . . . ?
C11 N3 B1 C28 2.1(5) . . . . ?
C19 N5 B1 N3 52.8(4) . . . . ?
C20 N5 B1 N3 -131.7(4) . . . . ?
C19 N5 B1 N1 -58.2(4) . . . . ?
C20 N5 B1 N1 117.3(4) . . . . ?
C19 N5 B1 C28 172.4(3) . . . . ?
C20 N5 B1 C28 -12.0(5) . . . . ?
C1 N1 B1 N3 -52.6(4) . . . . ?
C2 N1 B1 N3 131.4(4) . . . . ?
C1 N1 B1 N5 58.6(4) . . . . ?
C2 N1 B1 N5 -117.4(4) . . . . ?
C1 N1 B1 C28 -172.8(3) . . . . ?
C2 N1 B1 C28 11.2(5) . . . . ?
C2 N1 C1 N2 -2.9(4) . . . . ?
B1 N1 C1 N2 -179.7(3) . . . . ?
C2 N1 C1 Fe1 174.4(2) . . . . ?
B1 N1 C1 Fe1 -2.4(4) . . . . ?
C3 N2 C1 N1 1.7(4) . . . . ?
C7 N2 C1 N1 177.7(3) . . . . ?
C3 N2 C1 Fe1 -175.1(3) . . . . ?
C7 N2 C1 Fe1 0.8(5) . . . . ?
C1 N1 C2 C3 3.1(4) . . . . ?
B1 N1 C2 C3 179.4(4) . . . . ?
N1 C2 C3 N2 -1.9(4) . . . . ?
N1 C2 C3 C4 174.6(3) . . . . ?
C1 N2 C3 C2 0.1(4) . . . . ?
C7 N2 C3 C2 -175.8(3) . . . . ?
C1 N2 C3 C4 -176.4(3) . . . . ?
C7 N2 C3 C4 7.6(6) . . . . ?
C2 C3 C4 C6 52.8(6) . . . . ?
N2 C3 C4 C6 -131.4(4) . . . . ?
C2 C3 C4 C5 -70.4(5) . . . . ?
N2 C3 C4 C5 105.3(4) . . . . ?
C1 N2 C7 C8 118.4(4) . . . . ?
C3 N2 C7 C8 -66.3(5) . . . . ?
C1 N2 C7 C9 -113.0(4) . . . . ?
C3 N2 C7 C9 62.4(5) . . . . ?
C11 N3 C10 N4 -1.1(4) . . . . ?
B1 N3 C10 N4 180.0(3) . . . . ?
C11 N3 C10 Fe1 179.0(2) . . . . ?
B1 N3 C10 Fe1 0.0(4) . . . . ?
C12 N4 C10 N3 1.2(4) . . . . ?
C16 N4 C10 N3 178.0(3) . . . . ?
C12 N4 C10 Fe1 -178.8(3) . . . . ?
C16 N4 C10 Fe1 -2.0(5) . . . . ?
C10 N3 C11 C12 0.6(4) . . . . ?
B1 N3 C11 C12 179.5(3) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
N3 C11 C12 C13 177.9(3) . . . . ?
C10 N4 C12 C11 -0.9(4) . . . . ?
C16 N4 C12 C11 -177.7(3) . . . . ?
C10 N4 C12 C13 -178.6(3) . . . . ?
C16 N4 C12 C13 4.6(6) . . . . ?
C11 C12 C13 C15 -71.7(5) . . . . ?
N4 C12 C13 C15 105.6(4) . . . . ?
C11 C12 C13 C14 52.0(5) . . . . ?
N4 C12 C13 C14 -130.8(4) . . . . ?
C10 N4 C16 C18 -111.8(4) . . . . ?
C12 N4 C16 C18 64.6(4) . . . . ?
C10 N4 C16 C17 120.0(4) . . . . ?
C12 N4 C16 C17 -63.6(4) . . . . ?
C20 N5 C19 N6 2.0(4) . . . . ?
B1 N5 C19 N6 178.4(3) . . . . ?
C20 N5 C19 Fe1 -175.0(2) . . . . ?
B1 N5 C19 Fe1 1.4(4) . . . . ?
C21 N6 C19 N5 -1.6(4) . . . . ?
C25 N6 C19 N5 -179.7(3) . . . . ?
C21 N6 C19 Fe1 174.9(3) . . . . ?
C25 N6 C19 Fe1 -3.2(5) . . . . ?
C19 N5 C20 C21 -1.8(4) . . . . ?
B1 N5 C20 C21 -177.7(3) . . . . ?
N5 C20 C21 N6 0.7(4) . . . . ?
N5 C20 C21 C22 -177.0(4) . . . . ?
C19 N6 C21 C20 0.5(4) . . . . ?
C25 N6 C21 C20 178.7(3) . . . . ?
C19 N6 C21 C22 178.3(4) . . . . ?
C25 N6 C21 C22 -3.6(6) . . . . ?
C20 C21 C22 C23 61.6(6) . . . . ?
N6 C21 C22 C23 -115.7(5) . . . . ?
C20 C21 C22 C24 -61.8(6) . . . . ?
N6 C21 C22 C24 120.9(5) . . . . ?
C19 N6 C25 C27 -116.3(4) . . . . ?
C21 N6 C25 C27 65.8(5) . . . . ?
C19 N6 C25 C26 114.9(4) . . . . ?
C21 N6 C25 C26 -63.0(5) . . . . ?
N3 B1 C28 C29 -86.5(4) . . . . ?
N5 B1 C28 C29 155.0(4) . . . . ?
N1 B1 C28 C29 32.5(5) . . . . ?
N3 B1 C28 C33 81.0(4) . . . . ?
N5 B1 C28 C33 -37.5(5) . . . . ?
N1 B1 C28 C33 -160.0(3) . . . . ?
C33 C28 C29 C30 3.4(6) . . . . ?
B1 C28 C29 C30 171.8(4) . . . . ?
C28 C29 C30 C31 -2.1(7) . . . . ?
C29 C30 C31 C32 -0.1(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C31 C32 C33 C28 0.7(6) . . . . ?
C29 C28 C33 C32 -2.7(6) . . . . ?
B1 C28 C33 C32 -171.3(4) . . . . ?
C55 Si1 N11 C49 -129.5(3) . . . . ?
C57 Si1 N11 C49 106.5(4) . . . . ?
C56 Si1 N11 C49 -13.2(4) . . . . ?
C55 Si1 N11 Mo1 53.2(3) . . . . ?
C57 Si1 N11 Mo1 -70.8(3) . . . . ?
C56 Si1 N11 Mo1 169.5(3) . . . . ?
C59 Si2 N12 C51 -128.2(3) . . . . ?
C58 Si2 N12 C51 105.8(3) . . . . ?
C60 Si2 N12 C51 -11.5(4) . . . . ?
C59 Si2 N12 Mo1 56.6(3) . . . . ?
C58 Si2 N12 Mo1 -69.4(3) . . . . ?
C60 Si2 N12 Mo1 173.2(2) . . . . ?
C61 Si3 N13 C53 -122.8(3) . . . . ?
C63 Si3 N13 C53 111.8(3) . . . . ?
C62 Si3 N13 C53 -6.1(4) . . . . ?
C61 Si3 N13 Mo1 64.4(3) . . . . ?
C63 Si3 N13 Mo1 -61.0(3) . . . . ?
C62 Si3 N13 Mo1 -178.9(2) . . . . ?
Si1 N11 C49 C50 148.6(3) . . . . ?
Mo1 N11 C49 C50 -33.8(4) . . . . ?
C54 N10 C50 C49 80.0(4) . . . . ?
C52 N10 C50 C49 -155.3(4) . . . . ?
Mo1 N10 C50 C49 -38.6(4) . . . . ?
N11 C49 C50 N10 47.8(5) . . . . ?
Si2 N12 C51 C52 152.5(3) . . . . ?
Mo1 N12 C51 C52 -31.8(4) . . . . ?
C54 N10 C52 C51 -155.9(4) . . . . ?
C50 N10 C52 C51 79.5(4) . . . . ?
Mo1 N10 C52 C51 -37.7(4) . . . . ?
N12 C51 C52 N10 46.2(5) . . . . ?
Si3 N13 C53 C54 155.4(3) . . . . ?
Mo1 N13 C53 C54 -31.1(4) . . . . ?
C52 N10 C54 C53 79.5(4) . . . . ?
C50 N10 C54 C53 -156.6(4) . . . . ?
Mo1 N10 C54 C53 -38.1(4) . . . . ?
N13 C53 C54 N10 45.9(5) . . . . ?
C1S C2S C3S C4S 153.0(18) . . . . ?
C2S C3S C4S C5S -144(2) . . . . ?
C6S C7S C8S C9S 171.3(16) . . . . ?
C7S C8S C9S C10S 178.1(17) . . . . ?
C10D O6D C7D C8D -2.4(18) . . . . ?
O6D C7D C8D C9D 1(2) . . . . ?
C7D C8D C9D C10D 1(2) . . . . ?
C7D O6D C10D C9D 3(2) . . . . ?
C8D C9D C10D O6D -2(3) . . . . ?
C11S C12S C13S C14S 159.6(17) . . . . ?
C12S C13S C14S C15S 89(2) . . . . ?
C11D C12D C13D C14D 178.2(12) . . . . ?
C12D C13D C14D C15D -167.0(12) . . . . ?
