#------------------------------------------------------------------------------
#$Date: 2020-09-06 19:21:19 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558996.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_1558996
loop_
_publ_author_name
'Spiridonova, Yulia S.'
'Nikolaeva, Yulia A.'
'Balueva, Anna S.'
'Musina, Elvira I.'
'Litvinov, Igor A.'
'Strelnik, Igor D.'
'Khrizanforova, Vera V.'
'Budnikova, Yulia G.'
'Karasik, Andrey A.'
_publ_section_title
;
 Synthesis and Structure of Iron (II) Complexes of Functionalized
 1,5-Diaza-3,7-Diphosphacyclooctanes.
;
_journal_issue                   17
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3775
_journal_paper_doi               10.3390/molecules25173775
_journal_volume                  25
_journal_year                    2020
_chemical_formula_moiety
'3(C68 H68 B F4 Fe N4 P4), 2(B F4), 15(C3 H6 O), [+ solvent]'
_chemical_formula_sum            'C249 H294 B5 F20 Fe3 N12 O15 P12'
_chemical_formula_weight         4704.49
_chemical_melting_point          413
_chemical_name_systematic
;
[Bis(3,7-dibenzyl-1,5-di(1?-(R)-phenylethyl)-1,5-diaza-3,7-diphosphacyclooctane)-
tetrafluoroboratoiron(II)] tetrafluoroborate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   22.651(2)
_cell_length_b                   22.651(2)
_cell_length_c                   15.3431(17)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.64
_cell_measurement_theta_min      2.23
_cell_volume                     6817.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2490
_diffrn_reflns_av_unetI/netI     0.2653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.685
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4675
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2191
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2794
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4109
_reflns_number_total             8934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex11b-resub.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        6817.3(16)
_cod_database_code               1558996
_shelx_shelxl_version_number     2018/3
_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   0.943
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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
C2 C 0.8393(6) 0.3431(7) 0.4578(7) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.843206 0.322845 0.513144 0.036 Uiso 1 1 calc R U . . .
H2B H 0.790607 0.328101 0.448206 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8759(7) 0.4599(7) 0.3567(7) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.842316 0.418760 0.324739 0.036 Uiso 1 1 calc R U . . .
H4B H 0.856911 0.490757 0.362065 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9707(7) 0.4524(7) 0.2901(7) 0.0301(5) Uani 1 1 d . . . . .
H6A H 1.010926 0.478593 0.252170 0.036 Uiso 1 1 calc R U . . .
H6B H 0.937998 0.411069 0.257661 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9349(6) 0.3336(7) 0.3955(7) 0.0301(5) Uani 1 1 d . . . . .
H8A H 0.945284 0.309082 0.350011 0.036 Uiso 1 1 calc R U . . .
H8B H 0.939236 0.316081 0.452867 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8177(7) 0.2462(8) 0.3653(8) 0.038(4) Uani 1 1 d . . . . .
H9 H 0.771303 0.241084 0.361732 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8132(8) 0.1962(7) 0.4354(9) 0.047(4) Uani 1 1 d . . . . .
H10A H 0.780810 0.149521 0.416968 0.070 Uiso 1 1 calc R U . . .
H10B H 0.858279 0.200871 0.443848 0.070 Uiso 1 1 calc R U . . .
H10C H 0.797770 0.206079 0.490256 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8339(7) 0.2296(8) 0.2709(9) 0.046(4) Uani 1 1 d . . . . .
C12 C 0.8302(9) 0.2671(10) 0.2022(9) 0.060(5) Uani 1 1 d . . . . .
H12 H 0.816514 0.299953 0.212025 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8459(10) 0.2568(11) 0.1228(12) 0.074(6) Uani 1 1 d . . . . .
H13 H 0.846451 0.284836 0.076374 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8614(10) 0.2071(13) 0.1059(12) 0.085(7) Uani 1 1 d . . . . .
H14 H 0.868142 0.197772 0.047526 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8673(9) 0.1707(9) 0.1724(14) 0.073(6) Uani 1 1 d . . . . .
H15 H 0.881516 0.138533 0.160681 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8523(9) 0.1804(10) 0.2591(10) 0.064(5) Uani 1 1 d . . . . .
H16 H 0.854833 0.154660 0.306394 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8281(7) 0.4514(7) 0.5311(7) 0.0301(5) Uani 1 1 d . . . . .
H17A H 0.847876 0.501279 0.537784 0.036 Uiso 1 1 calc R U . . .
H17B H 0.784591 0.433688 0.499042 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8140(6) 0.4197(7) 0.6188(8) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.7654(6) 0.3546(7) 0.6335(8) 0.033(3) Uani 1 1 d . . . . .
H19 H 0.737430 0.328279 0.586389 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7546(8) 0.3238(8) 0.7171(8) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.722692 0.276725 0.725127 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7916(7) 0.3641(8) 0.7860(8) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.783007 0.344741 0.842660 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8414(8) 0.4326(8) 0.7759(8) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.866104 0.459248 0.824693 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8540(7) 0.4610(8) 0.6919(8) 0.037(3) Uani 1 1 d . . . . .
H23 H 0.888537 0.507087 0.683044 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9349(8) 0.5287(8) 0.2236(8) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.981736 0.550433 0.198009 0.054 Uiso 1 1 calc R U . . .
C25 C 0.9228(8) 0.5879(8) 0.2443(8) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.954533 0.616460 0.289930 0.067 Uiso 1 1 calc R U . . .
H25B H 0.930256 0.615271 0.191672 0.067 Uiso 1 1 calc R U . . .
H25C H 0.875839 0.569864 0.264590 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8891(10) 0.4817(10) 0.1546(9) 0.063(3) Uani 1 1 d . . . . .
C27 C 0.9154(9) 0.4617(10) 0.0859(8) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.963068 0.478725 0.082237 0.076 Uiso 1 1 calc R U . . .
C28 C 0.8719(10) 0.4167(10) 0.0223(9) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.888856 0.400861 -0.023216 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8028(12) 0.3960(15) 0.0281(12) 0.115(9) Uani 1 1 d . . . . .
H29 H 0.772502 0.367244 -0.015830 0.138 Uiso 1 1 calc R U . . .
C30 C 0.7772(10) 0.4169(13) 0.0978(11) 0.112(11) Uani 1 1 d . . . . .
H30 H 0.730206 0.403292 0.100003 0.134 Uiso 1 1 calc R U . . .
C31 C 0.8197(9) 0.4563(9) 0.1616(9) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.801767 0.466605 0.211614 0.076 Uiso 1 1 calc R U . . .
C32 C 1.0737(7) 0.4215(8) 0.3490(8) 0.037(3) Uani 1 1 d . . . . .
H32A H 1.110052 0.468387 0.334635 0.045 Uiso 1 1 calc R U . . .
H32B H 1.090836 0.405143 0.397370 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0624(7) 0.3761(7) 0.2694(8) 0.034(3) Uani 1 1 d . . . . .
C34 C 1.0532(7) 0.3115(9) 0.2801(9) 0.046(4) Uani 1 1 d . . . . .
H34 H 1.053701 0.295204 0.336961 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0430(9) 0.2692(9) 0.2070(10) 0.063(5) Uani 1 1 d . . . . .
H35 H 1.033946 0.223855 0.215335 0.075 Uiso 1 1 calc R U . . .
C36 C 1.0460(9) 0.2933(10) 0.1246(10) 0.061(5) Uani 1 1 d . . . . .
H36 H 1.042458 0.266173 0.075505 0.074 Uiso 1 1 calc R U . . .
C37 C 1.0544(8) 0.3574(11) 0.1132(9) 0.055(5) Uani 1 1 d . . . . .
H37 H 1.052658 0.372783 0.056177 0.066 Uiso 1 1 calc R U . . .
C38 C 1.0652(7) 0.3995(8) 0.1836(8) 0.045(4) Uani 1 1 d . . . . .
H38 H 1.074708 0.444907 0.174136 0.054 Uiso 1 1 calc R U . . .
C50 C 1.1060(16) 0.7052(16) 0.0937(16) 0.144(5) Uani 1 1 d D . . . .
C51 C 1.1783(11) 0.7515(14) 0.1080(17) 0.144(5) Uani 1 1 d D . . . .
H51A H 1.191166 0.743064 0.165636 0.215 Uiso 1 1 calc R U . . .
H51B H 1.187755 0.798701 0.104859 0.215 Uiso 1 1 calc R U . . .
H51C H 1.204626 0.744061 0.063111 0.215 Uiso 1 1 calc R U . . .
C52 C 1.0928(13) 0.7027(14) 0.0005(14) 0.144(5) Uani 1 1 d D . . . .
H52A H 1.129535 0.743356 -0.027625 0.215 Uiso 1 1 calc R U . . .
H52B H 1.090669 0.661840 -0.024489 0.215 Uiso 1 1 calc R U . . .
H52C H 1.049271 0.701135 -0.009209 0.215 Uiso 1 1 calc R U . . .
C60 C 1.1901(19) 1.000000 0.500000 0.085(9) Uani 1 2 d S T P . .
C61 C 1.1667(13) 1.0264(11) 0.4256(14) 0.101(8) Uani 1 1 d . . . . .
H61A H 1.157907 1.062126 0.446804 0.151 Uiso 1 1 calc R U . . .
H61B H 1.124774 0.989044 0.400720 0.151 Uiso 1 1 calc R U . . .
H61C H 1.202200 1.045384 0.380649 0.151 Uiso 1 1 calc R U . . .
B1 B 1.000000 0.6025(13) 0.500000 0.0498(16) Uani 1 2 d S T P . .
N1 N 0.8648(5) 0.3186(6) 0.3845(6) 0.0301(5) Uani 1 1 d . . . . .
N5 N 0.9387(5) 0.4940(6) 0.3064(6) 0.0301(5) Uani 1 1 d . . . . .
O50 O 1.0721(8) 0.6647(10) 0.1461(11) 0.144(5) Uani 1 1 d D . . . .
O60 O 1.2437(12) 1.000000 0.500000 0.115(8) Uani 1 2 d S T P . .
F1 F 0.9805(4) 0.5525(4) 0.5726(5) 0.0498(16) Uani 1 1 d . . . . .
F2 F 0.9456(4) 0.6109(4) 0.4762(5) 0.0498(16) Uani 1 1 d . . . . .
P3 P 0.88768(17) 0.43503(19) 0.46552(19) 0.0301(5) Uani 1 1 d . . . . .
P7 P 0.99846(18) 0.42543(19) 0.38884(19) 0.0301(5) Uani 1 1 d . . . . .
Fe1 Fe 1.000000 0.48817(12) 0.500000 0.0291(7) Uani 1 2 d S T P . .
C81 C 1.1074(16) 0.7701(15) 0.339(2) 0.163(6) Uani 1 1 d D . . . .
H81A H 1.074183 0.726882 0.311569 0.245 Uiso 1 1 calc R U . . .
H81B H 1.143139 0.797689 0.296392 0.245 Uiso 1 1 calc R U . . .
H81C H 1.127870 0.760916 0.389384 0.245 Uiso 1 1 calc R U . . .
C80 C 1.0729(15) 0.8073(15) 0.367(2) 0.163(6) Uani 1 1 d D . . . .
C82 C 0.9984(15) 0.7740(15) 0.369(2) 0.163(6) Uani 1 1 d D . . . .
H82A H 0.978822 0.730099 0.338437 0.245 Uiso 1 1 calc R U . . .
H82B H 0.982804 0.766455 0.429429 0.245 Uiso 1 1 calc R U . . .
H82C H 0.983739 0.803075 0.339823 0.245 Uiso 1 1 calc R U . . .
O83A O 1.1033(11) 0.8615(11) 0.4014(14) 0.163(6) Uani 1 1 d D . . . .
F21 F 0.666700 0.333302 0.4454(8) 0.057(4) Uani 1 3 d S T P . .
F22 F 0.6987(5) 0.2985(5) 0.3266(5) 0.061(2) Uani 1 1 d . . . . .
B2 B 0.666700 0.333302 0.3528(15) 0.024(5) Uani 1 3 d S T P . .
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'
F F 0.0171 0.0103 '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'
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
N1 C2 P3 110.7(8) . . ?
N1 C2 H2A 109.5 . . ?
P3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
P3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N5 C4 P3 113.2(8) . . ?
N5 C4 H4A 108.9 . . ?
P3 C4 H4A 108.9 . . ?
N5 C4 H4B 108.9 . . ?
P3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N5 C6 P7 115.4(8) . . ?
N5 C6 H6A 108.4 . . ?
P7 C6 H6A 108.4 . . ?
N5 C6 H6B 108.4 . . ?
P7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
N1 C8 P7 113.6(9) . . ?
N1 C8 H8A 108.8 . . ?
P7 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
P7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 115.3(10) . . ?
N1 C9 C11 108.8(10) . . ?
C10 C9 C11 113.8(13) . . ?
N1 C9 H9 106.0 . . ?
C10 C9 H9 106.0 . . ?
C11 C9 H9 106.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 122.1(14) . . ?
C12 C11 C9 117.2(15) . . ?
C16 C11 C9 120.6(15) . . ?
C13 C12 C11 119.3(19) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 122(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 120.2(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 116.1(17) . . ?
C11 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
C18 C17 P3 113.3(9) . . ?
C18 C17 H17A 108.9 . . ?
P3 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
P3 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C23 118.8(12) . . ?
C19 C18 C17 122.9(12) . . ?
C23 C18 C17 118.3(12) . . ?
C18 C19 C20 122.4(13) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 117.9(14) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 122.6(13) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 118.5(12) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 119.6(13) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C26 C24 N5 115.1(13) . . ?
C26 C24 C25 114.0(13) . . ?
N5 C24 C25 111.2(10) . . ?
C26 C24 H24 105.1 . . ?
N5 C24 H24 105.1 . . ?
C25 C24 H24 105.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.4(16) . . ?
C31 C26 C24 118.9(15) . . ?
C27 C26 C24 120.7(16) . . ?
C26 C27 C28 120.3(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 117.6(17) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 121.1(18) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 120(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.3(18) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 P7 116.4(10) . . ?
C33 C32 H32A 108.2 . . ?
P7 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
P7 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C34 C33 C38 117.6(12) . . ?
C34 C33 C32 120.1(12) . . ?
C38 C33 C32 122.1(13) . . ?
C33 C34 C35 120.7(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.2(16) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.5(15) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.8(15) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C33 120.8(15) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
O50 C50 C51 121(2) . . ?
O50 C50 C52 127(3) . . ?
C51 C50 C52 108(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O60 C60 C61 123.5(17) . . ?
O60 C60 C61 123.5(17) . 5_676 ?
C61 C60 C61 113(3) . 5_676 ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F2 B1 F2 109(2) . 6_766 ?
F2 B1 F1 110.9(4) . 6_766 ?
F2 B1 F1 110.8(5) 6_766 6_766 ?
F2 B1 F1 110.8(5) . . ?
F2 B1 F1 110.9(4) 6_766 . ?
F1 B1 F1 104.5(19) 6_766 . ?
C8 N1 C9 112.5(11) . . ?
C8 N1 C2 113.9(9) . . ?
C9 N1 C2 111.4(10) . . ?
C4 N5 C6 114.5(10) . . ?
C4 N5 C24 115.1(10) . . ?
C6 N5 C24 111.4(9) . . ?
B1 F1 Fe1 92.7(10) . . ?
C2 P3 C4 101.4(6) . . ?
C2 P3 C17 100.6(6) . . ?
C4 P3 C17 101.6(6) . . ?
C2 P3 Fe1 120.0(5) . . ?
C4 P3 Fe1 110.4(4) . . ?
C17 P3 Fe1 120.0(4) . . ?
C8 P7 C6 102.4(6) . . ?
C8 P7 C32 100.4(6) . . ?
C6 P7 C32 102.6(5) . . ?
C8 P7 Fe1 115.8(4) . . ?
C6 P7 Fe1 108.5(4) . . ?
C32 P7 Fe1 124.5(5) . . ?
F1 Fe1 F1 70.1(4) . 6_766 ?
F1 Fe1 P7 159.5(2) . . ?
F1 Fe1 P7 95.9(2) 6_766 . ?
F1 Fe1 P7 95.9(2) . 6_766 ?
F1 Fe1 P7 159.5(2) 6_766 6_766 ?
P7 Fe1 P7 101.1(2) . 6_766 ?
F1 Fe1 P3 91.7(3) . 6_766 ?
F1 Fe1 P3 85.4(3) 6_766 6_766 ?
P7 Fe1 P3 102.28(14) . 6_766 ?
P7 Fe1 P3 79.96(13) 6_766 6_766 ?
F1 Fe1 P3 85.4(3) . . ?
F1 Fe1 P3 91.7(3) 6_766 . ?
P7 Fe1 P3 79.96(13) . . ?
P7 Fe1 P3 102.28(14) 6_766 . ?
P3 Fe1 P3 176.5(2) 6_766 . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O83A C80 C82 116(3) . . ?
O83A C80 C81 121(3) . . ?
C82 C80 C81 121(3) . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F22 B2 F22 111.8(9) . 2_655 ?
F22 B2 F22 111.8(9) . 3_665 ?
F22 B2 F22 111.7(9) 2_655 3_665 ?
F22 B2 F21 107.1(10) . . ?
F22 B2 F21 107.0(10) 2_655 . ?
F22 B2 F21 107.0(10) 3_665 . ?
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
C2 N1 1.492(15) . ?
C2 P3 1.808(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 N5 1.455(15) . ?
C4 P3 1.824(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 N5 1.470(16) . ?
C6 P7 1.856(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N1 1.458(15) . ?
C8 P7 1.848(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.470(17) . ?
C9 C10 1.53(2) . ?
C9 C11 1.586(18) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.38(2) . ?
C11 C16 1.38(2) . ?
C12 C13 1.32(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.483(17) . ?
C17 P3 1.863(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.347(19) . ?
C18 C23 1.452(17) . ?
C19 C20 1.421(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.49(2) . ?
C24 N5 1.519(15) . ?
C24 C25 1.53(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.38(2) . ?
C26 C27 1.39(2) . ?
C27 C28 1.40(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.39(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.35(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.533(17) . ?
C32 P7 1.855(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.38(2) . ?
C33 C38 1.408(17) . ?
C34 C35 1.42(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.38(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.38(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C50 O50 1.17(3) . ?
C50 C51 1.45(3) . ?
C50 C52 1.46(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C60 O60 1.21(4) . ?
C60 C61 1.50(3) . ?
C60 C61 1.50(3) 5_676 ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
B1 F2 1.386(18) . ?
B1 F2 1.386(18) 6_766 ?
B1 F1 1.49(2) 6_766 ?
B1 F1 1.49(2) . ?
F1 Fe1 2.050(8) . ?
P3 Fe1 2.267(3) . ?
P7 Fe1 2.209(4) . ?
C81 C80 1.47(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C80 O83A 1.19(2) . ?
C80 C82 1.46(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
F21 B2 1.42(3) . ?
F22 B2 1.371(11) . ?
