#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:27:34 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568382.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_1568382
loop_
_publ_author_name
'Schlenker, Kevin'
'Casselman, Lillee K.'
'VanderLinden, Ryan T.'
'Saouma, Caroline T.'
_publ_section_title
;
 Large changes in hydricity as a function of charge and not metal in
 (PNP)M--H (de)hydrogenation catalysts that undergo metal--ligand
 cooperativity
;
_journal_issue                   5
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1358
_journal_page_last               1368
_journal_paper_doi               10.1039/D2CY01349E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C24 H41 Fe N3 O1 P2, C32 H12 B F24, C4 H10 O'
_chemical_formula_sum            'C60 H64 B F24 Fe N3 O2 P2'
_chemical_formula_weight         1443.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6976(6)
_cell_length_b                   23.8148(12)
_cell_length_c                   20.2227(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.28
_cell_volume                     6520.1(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      117(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+22.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10706
_reflns_number_total             13299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01349e2.cif
_cod_data_source_block           mo_20138_0m
_cod_depositor_comments
'Adding full bibliography for 1568382--1568383.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568382
_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   0.943
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.91067(5) 0.54804(4) 0.16246(3) 0.0568(3) Uani 1 1 d D . . . .
P1 P 0.80668(7) 0.60121(5) 0.09400(5) 0.0265(2) Uani 1 1 d . . . . .
P2 P 0.99404(7) 0.49671(4) 0.24447(5) 0.0217(2) Uani 1 1 d . . . . .
N1A N 0.8361(8) 0.4673(5) 0.1269(7) 0.097(4) Uani 0.5 1 d D . P A 1
N2A N 0.7979(11) 0.4294(6) 0.1067(10) 0.166(9) Uani 0.5 1 d D . P A 1
N1B N 0.9431(10) 0.6303(5) 0.2193(7) 0.101(4) Uani 0.5 1 d D . P A 2
N2B N 0.9538(14) 0.6688(6) 0.2496(10) 0.158(8) Uani 0.5 1 d D . P A 2
C1 C 1.0017(4) 0.5469(3) 0.1115(3) 0.077(2) Uani 1 1 d . . . . .
O1 O 1.0624(3) 0.5463(3) 0.0777(2) 0.0971(19) Uani 1 1 d . . . . .
N5 N 0.8064(2) 0.55078(13) 0.22238(14) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.7350(4) 0.63013(19) 0.15523(19) 0.0378(10) Uani 1 1 d . . . . .
H2A H 0.763942 0.666442 0.172093 0.045 Uiso 1 1 calc R U . . .
H2B H 0.666316 0.637104 0.133482 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7345(3) 0.59036(16) 0.21259(17) 0.0247(8) Uani 1 1 d . . . . .
C4 C 0.6636(3) 0.59460(17) 0.25488(18) 0.0272(8) Uani 1 1 d . . . . .
H4 H 0.613427 0.622371 0.246965 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6665(3) 0.55870(18) 0.30780(19) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.619190 0.561640 0.337420 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7396(3) 0.51782(18) 0.31776(19) 0.0312(9) Uani 1 1 d . . . . .
H6 H 0.742216 0.492137 0.353925 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8087(3) 0.51486(17) 0.27447(18) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.8889(3) 0.47160(18) 0.2827(2) 0.0320(9) Uani 1 1 d . . . . .
H8A H 0.863554 0.436098 0.261041 0.038 Uiso 1 1 calc R U . . .
H8B H 0.910419 0.464091 0.330816 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7159(4) 0.5612(3) 0.0345(2) 0.0597(16) Uani 1 1 d . . . . .
C10 C 0.6599(6) 0.5228(4) 0.0773(3) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.621055 0.495266 0.048414 0.169 Uiso 1 1 calc R U . . .
H10B H 0.615737 0.545580 0.100203 0.169 Uiso 1 1 calc R U . . .
H10C H 0.707421 0.503171 0.110528 0.169 Uiso 1 1 calc R U . . .
C11 C 0.6416(5) 0.5974(5) -0.0105(3) 0.124(4) Uani 1 1 d . . . . .
H11A H 0.589577 0.573408 -0.034266 0.186 Uiso 1 1 calc R U . . .
H11B H 0.675249 0.617254 -0.042960 0.186 Uiso 1 1 calc R U . . .
H11C H 0.612183 0.624695 0.016903 0.186 Uiso 1 1 calc R U . . .
C12 C 0.7725(6) 0.5232(3) -0.0092(3) 0.089(2) Uani 1 1 d . . . . .
H12A H 0.726208 0.496819 -0.034648 0.133 Uiso 1 1 calc R U . . .
H12B H 0.823717 0.502127 0.019683 0.133 Uiso 1 1 calc R U . . .
H12C H 0.803184 0.546508 -0.040240 0.133 Uiso 1 1 calc R U . . .
C13 C 0.8516(5) 0.6654(3) 0.0539(3) 0.0679(17) Uani 1 1 d . . . . .
C14 C 0.7721(8) 0.7104(3) 0.0393(4) 0.134(4) Uani 1 1 d . . . . .
H14A H 0.798895 0.742731 0.018065 0.201 Uiso 1 1 calc R U . . .
H14B H 0.750774 0.722300 0.081271 0.201 Uiso 1 1 calc R U . . .
H14C H 0.715497 0.695109 0.009233 0.201 Uiso 1 1 calc R U . . .
C15 C 0.8905(5) 0.6483(3) -0.0114(3) 0.085(2) Uani 1 1 d . . . . .
H15A H 0.926380 0.679881 -0.027370 0.128 Uiso 1 1 calc R U . . .
H15B H 0.834643 0.638165 -0.045606 0.128 Uiso 1 1 calc R U . . .
H15C H 0.934941 0.616027 -0.002508 0.128 Uiso 1 1 calc R U . . .
C16 C 0.9401(7) 0.6884(4) 0.1030(4) 0.131(4) Uani 1 1 d . . . . .
H16A H 0.964651 0.722807 0.084643 0.197 Uiso 1 1 calc R U . . .
H16B H 0.992941 0.660253 0.109400 0.197 Uiso 1 1 calc R U . . .
H16C H 0.918978 0.696707 0.146145 0.197 Uiso 1 1 calc R U . . .
C17 C 1.0573(4) 0.4309(2) 0.2230(3) 0.0474(12) Uani 1 1 d . . . . .
C18 C 1.0650(5) 0.3871(2) 0.2795(4) 0.082(2) Uani 1 1 d . . . . .
H18A H 1.097055 0.353136 0.265802 0.124 Uiso 1 1 calc R U . . .
H18B H 0.998704 0.377758 0.288638 0.124 Uiso 1 1 calc R U . . .
H18C H 1.104243 0.402524 0.319989 0.124 Uiso 1 1 calc R U . . .
C19 C 0.9954(6) 0.4061(3) 0.1604(4) 0.107(3) Uani 1 1 d . . . . .
H19A H 1.023459 0.369922 0.149790 0.160 Uiso 1 1 calc R U . . .
H19B H 0.995762 0.431910 0.122654 0.160 Uiso 1 1 calc R U . . .
H19C H 0.927357 0.400563 0.168551 0.160 Uiso 1 1 calc R U . . .
C20 C 1.1610(4) 0.4444(2) 0.2072(3) 0.0596(15) Uani 1 1 d . . . . .
H20A H 1.187609 0.411436 0.187116 0.089 Uiso 1 1 calc R U . . .
H20B H 1.204373 0.454379 0.248667 0.089 Uiso 1 1 calc R U . . .
H20C H 1.157051 0.475987 0.175889 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0717(3) 0.5373(2) 0.3122(2) 0.0424(11) Uani 1 1 d . . . . .
C22 C 1.1245(4) 0.5010(3) 0.3686(3) 0.074(2) Uani 1 1 d . . . . .
H22A H 1.156284 0.525182 0.404858 0.111 Uiso 1 1 calc R U . . .
H22B H 1.174679 0.478079 0.351671 0.111 Uiso 1 1 calc R U . . .
H22C H 1.076499 0.476495 0.385595 0.111 Uiso 1 1 calc R U . . .
C23 C 1.1482(4) 0.5720(2) 0.2814(4) 0.0699(18) Uani 1 1 d . . . . .
H23A H 1.186505 0.595079 0.316161 0.105 Uiso 1 1 calc R U . . .
H23B H 1.114132 0.596337 0.246160 0.105 Uiso 1 1 calc R U . . .
H23C H 1.192731 0.546598 0.262163 0.105 Uiso 1 1 calc R U . . .
C24 C 1.0024(5) 0.5790(3) 0.3401(4) 0.090(3) Uani 1 1 d . . . . .
H24A H 1.041697 0.608234 0.365935 0.135 Uiso 1 1 calc R U . . .
H24B H 0.962996 0.559036 0.369229 0.135 Uiso 1 1 calc R U . . .
H24C H 0.958313 0.596375 0.303026 0.135 Uiso 1 1 calc R U . . .
B1 B 0.5457(3) 0.32374(17) 0.61318(19) 0.0192(8) Uani 1 1 d . . . . .
C25 C 0.5671(2) 0.38521(14) 0.64933(16) 0.0176(7) Uani 1 1 d . . . . .
C26 C 0.5790(2) 0.39164(15) 0.71901(16) 0.0189(7) Uani 1 1 d . . . . .
H26 H 0.581279 0.359017 0.746247 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5874(3) 0.44383(16) 0.74958(17) 0.0230(8) Uani 1 1 d . . . . .
C28 C 0.5830(3) 0.49283(16) 0.71238(18) 0.0244(8) Uani 1 1 d . . . . .
H28 H 0.588470 0.528596 0.733414 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5703(3) 0.48777(15) 0.64324(18) 0.0223(7) Uani 1 1 d . . . . .
C30 C 0.5626(3) 0.43547(15) 0.61231(17) 0.0205(7) Uani 1 1 d . . . . .
H30 H 0.553970 0.433599 0.564855 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6033(3) 0.44715(18) 0.82427(19) 0.0321(9) Uani 1 1 d . . . . .
F32 F 0.69461(19) 0.43359(15) 0.85098(12) 0.0581(8) Uani 1 1 d D . . . .
F33 F 0.5847(4) 0.49694(14) 0.84749(14) 0.0929(15) Uani 1 1 d D . . . .
F34 F 0.5467(2) 0.41134(15) 0.85188(12) 0.0606(9) Uani 1 1 d D . . . .
C35 C 0.5592(3) 0.53989(17) 0.6010(2) 0.0342(9) Uani 1 1 d . . . . .
F36 F 0.5953(2) 0.53424(11) 0.54386(13) 0.0522(7) Uani 1 1 d . . . . .
F37 F 0.4645(2) 0.55358(13) 0.58296(18) 0.0686(9) Uani 1 1 d . . . . .
F38 F 0.6034(3) 0.58422(11) 0.63206(15) 0.0653(9) Uani 1 1 d . . . . .
C39 C 0.5807(3) 0.32219(14) 0.53932(16) 0.0193(7) Uani 1 1 d . . . . .
C40 C 0.6662(3) 0.34964(15) 0.52680(17) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.704017 0.370219 0.561972 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6980(3) 0.34789(16) 0.46452(17) 0.0234(8) Uani 1 1 d . . . . .
C42 C 0.6473(3) 0.31669(17) 0.41284(18) 0.0289(8) Uani 1 1 d . . . . .
H42 H 0.669376 0.314872 0.370572 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5639(3) 0.28829(18) 0.42423(19) 0.0318(9) Uani 1 1 d . . . . .
C44 C 0.5312(3) 0.29134(16) 0.48583(18) 0.0258(8) Uani 1 1 d . . . . .
H44 H 0.472900 0.271632 0.491800 0.031 Uiso 1 1 calc R U . . .
C45 C 0.7883(3) 0.3803(2) 0.4545(2) 0.0363(10) Uani 1 1 d . . . . .
F46 F 0.8683(2) 0.36457(17) 0.4933(2) 0.0889(13) Uani 1 1 d . . . . .
F47 F 0.7796(2) 0.43525(13) 0.46889(16) 0.0619(9) Uani 1 1 d . . . . .
F48 F 0.8042(3) 0.38103(15) 0.39161(14) 0.0722(11) Uani 1 1 d . . . . .
C49 C 0.5069(4) 0.2553(3) 0.3684(2) 0.0579(12) Uani 1 1 d . . . . .
C53 C 0.4251(3) 0.31661(15) 0.60729(17) 0.0215(7) Uani 1 1 d . . . . .
C54 C 0.3779(3) 0.28549(17) 0.65220(18) 0.0272(8) Uani 1 1 d . . . . .
H54 H 0.417112 0.264614 0.686470 0.033 Uiso 1 1 calc R U . . .
C55 C 0.2759(3) 0.28422(19) 0.64817(19) 0.0330(9) Uani 1 1 d . . . . .
C56 C 0.2157(3) 0.31439(19) 0.6006(2) 0.0336(9) Uani 1 1 d . . . . .
H56 H 0.145914 0.313392 0.598321 0.040 Uiso 1 1 calc R U . . .
C57 C 0.2596(3) 0.34637(17) 0.5561(2) 0.0311(9) Uani 1 1 d . . . . .
C58 C 0.1972(3) 0.3812(2) 0.5052(2) 0.0431(11) Uani 1 1 d . . . . .
F59 F 0.2060(3) 0.43541(14) 0.51805(19) 0.0865(12) Uani 1 1 d . . . . .
F60 F 0.1026(2) 0.36917(19) 0.4985(2) 0.1003(15) Uani 1 1 d . . . . .
F61 F 0.2220(2) 0.37556(17) 0.44481(15) 0.0739(10) Uani 1 1 d . . . . .
C62 C 0.2307(3) 0.2476(2) 0.6957(2) 0.0465(10) Uani 1 1 d . . . . .
C64 C 0.3612(3) 0.34691(16) 0.55927(19) 0.0256(8) Uani 1 1 d . . . . .
H64 H 0.389081 0.368785 0.527552 0.031 Uiso 1 1 calc R U . . .
C66 C 0.6063(3) 0.27299(15) 0.65666(17) 0.0233(8) Uani 1 1 d . . . . .
C67 C 0.6959(3) 0.28234(16) 0.69809(18) 0.0259(8) Uani 1 1 d . . . . .
H67 H 0.722643 0.319230 0.701081 0.031 Uiso 1 1 calc R U . . .
C68 C 0.7478(3) 0.23963(18) 0.7353(2) 0.0332(9) Uani 1 1 d . . . . .
C69 C 0.7120(3) 0.18532(18) 0.7317(2) 0.0341(10) Uani 1 1 d . . . . .
H69 H 0.746574 0.156183 0.757471 0.041 Uiso 1 1 calc R U . . .
C70 C 0.6251(3) 0.17443(17) 0.6900(2) 0.0342(10) Uani 1 1 d . . . . .
C71 C 0.5739(3) 0.21729(16) 0.65270(18) 0.0296(9) Uani 1 1 d . . . . .
H71 H 0.514855 0.208315 0.623527 0.036 Uiso 1 1 calc R U . . .
C72 C 0.8407(3) 0.2533(2) 0.7813(3) 0.0466(9) Uani 1 1 d . . . . .
C76 C 0.5825(5) 0.11687(19) 0.6880(3) 0.0523(10) Uani 1 1 d . . . . .
C80 C 0.9246(6) 0.2553(3) 0.5915(4) 0.095(2) Uani 1 1 d . . . . .
H80A H 0.987723 0.238120 0.595297 0.114 Uiso 1 1 calc R U . . .
H80B H 0.917750 0.291140 0.611061 0.114 Uiso 1 1 calc R U . . .
C81 C 0.8391(7) 0.2272(4) 0.5562(6) 0.133(4) Uani 1 1 d . . . . .
H81 H 0.774348 0.242545 0.551029 0.159 Uiso 1 1 calc R U . . .
O82 O 0.8583(4) 0.1808(3) 0.5332(3) 0.114(2) Uani 1 1 d . . . . .
C83 C 0.7739(9) 0.1551(5) 0.4836(5) 0.137(4) Uani 1 1 d . . . . .
H83A H 0.760877 0.180498 0.444471 0.164 Uiso 1 1 calc R U . . .
H83B H 0.797770 0.119120 0.467522 0.164 Uiso 1 1 calc R U . . .
C84 C 0.6829(9) 0.1447(5) 0.5062(5) 0.150(4) Uani 1 1 d . . . . .
H84A H 0.635123 0.130200 0.469169 0.226 Uiso 1 1 calc R U . . .
H84B H 0.657837 0.179697 0.522826 0.226 Uiso 1 1 calc R U . . .
H84C H 0.692678 0.116940 0.542429 0.226 Uiso 1 1 calc R U . . .
F50A F 0.5728(8) 0.2212(4) 0.3401(5) 0.101(3) Uani 0.566(11) 1 d D . P B 1
F51A F 0.4745(8) 0.2882(4) 0.3162(4) 0.099(4) Uani 0.566(11) 1 d D . P B 1
F52A F 0.4418(9) 0.2246(6) 0.3830(5) 0.121(6) Uani 0.566(11) 1 d D . P B 1
F63A F 0.2000(9) 0.2031(4) 0.6734(4) 0.089(4) Uani 0.597(10) 1 d D . P C 1
F64A F 0.1409(4) 0.2770(3) 0.7110(3) 0.073(2) Uani 0.597(10) 1 d D . P C 1
F65A F 0.2782(9) 0.2477(6) 0.7565(4) 0.059(3) Uani 0.597(10) 1 d D . P C 1
F73A F 0.9013(4) 0.2846(3) 0.7497(3) 0.080(3) Uani 0.651(12) 1 d D . P D 1
F74A F 0.8915(6) 0.2098(3) 0.8022(6) 0.120(4) Uani 0.651(12) 1 d D . P D 1
F75A F 0.8244(5) 0.2834(6) 0.8302(5) 0.130(5) Uani 0.651(12) 1 d D . P D 1
F77A F 0.6629(11) 0.0784(6) 0.6919(8) 0.090(4) Uani 0.472(13) 1 d D . P E 1
F78A F 0.5307(14) 0.1058(6) 0.6391(7) 0.124(7) Uani 0.472(13) 1 d D . P E 1
F79A F 0.5541(11) 0.1050(4) 0.7454(5) 0.090(5) Uani 0.472(13) 1 d D . P E 1
F50B F 0.5326(12) 0.2559(9) 0.3136(6) 0.146(8) Uani 0.434(11) 1 d D . P B 2
F51B F 0.4061(7) 0.2715(6) 0.3600(6) 0.096(4) Uani 0.434(11) 1 d D . P B 2
F52B F 0.4916(11) 0.2022(5) 0.3873(9) 0.104(5) Uani 0.434(11) 1 d D . P B 2
F63B F 0.2852(10) 0.1894(4) 0.6987(6) 0.082(4) Uani 0.403(10) 1 d D . P C 2
F64B F 0.1467(8) 0.2277(7) 0.6754(7) 0.097(6) Uani 0.403(10) 1 d D . P C 2
F65B F 0.2520(15) 0.2562(10) 0.7551(8) 0.071(6) Uani 0.403(10) 1 d D . P C 2
F73B F 0.9198(8) 0.2334(7) 0.7676(8) 0.097(6) Uani 0.349(12) 1 d D . P D 2
F74B F 0.8370(10) 0.2327(7) 0.8446(5) 0.083(5) Uani 0.349(12) 1 d D . P D 2
F75B F 0.8560(8) 0.3079(4) 0.7989(7) 0.069(4) Uani 0.349(12) 1 d D . P D 2
F77B F 0.6285(11) 0.0790(5) 0.7190(7) 0.112(6) Uani 0.528(13) 1 d D . P E 2
F78B F 0.5589(8) 0.0956(6) 0.6222(5) 0.070(3) Uani 0.528(13) 1 d D . P E 2
F79B F 0.4836(7) 0.1157(3) 0.6978(7) 0.088(4) Uani 0.528(13) 1 d D . P E 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'
N N 0.0061 0.0033 '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'
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'
O O 0.0106 0.0060 '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
C1 Fe1 N5 178.9(3) . . ?
C1 Fe1 P1 95.13(16) . . ?
N5 Fe1 P1 84.85(9) . . ?
C1 Fe1 P2 95.74(16) . . ?
N5 Fe1 P2 84.26(9) . . ?
P1 Fe1 P2 169.07(5) . . ?
C1 Fe1 N1A 97.4(4) . . ?
N5 Fe1 N1A 83.7(3) . . ?
P1 Fe1 N1A 94.1(3) . . ?
P2 Fe1 N1A 85.7(3) . . ?
C1 Fe1 N1B 102.2(4) . . ?
N5 Fe1 N1B 76.7(4) . . ?
P1 Fe1 N1B 83.2(4) . . ?
P2 Fe1 N1B 93.3(4) . . ?
C2 P1 C9 104.9(2) . . ?
C2 P1 C13 103.3(2) . . ?
C9 P1 C13 111.7(3) . . ?
C2 P1 Fe1 98.74(14) . . ?
C9 P1 Fe1 114.4(2) . . ?
C13 P1 Fe1 120.7(2) . . ?
C8 P2 C21 104.8(2) . . ?
C8 P2 C17 104.2(2) . . ?
C21 P2 C17 111.7(2) . . ?
C8 P2 Fe1 98.37(14) . . ?
C21 P2 Fe1 115.52(17) . . ?
C17 P2 Fe1 119.26(18) . . ?
N2A N1A Fe1 176.4(16) . . ?
N2B N1B Fe1 174.8(17) . . ?
O1 C1 Fe1 179.7(9) . . ?
C7 N5 C3 118.9(3) . . ?
C7 N5 Fe1 120.9(2) . . ?
C3 N5 Fe1 120.1(2) . . ?
C3 C2 P1 110.6(3) . . ?
C3 C2 H2A 109.5 . . ?
P1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N5 C3 C4 121.3(3) . . ?
N5 C3 C2 117.6(3) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N5 C7 C6 121.5(4) . . ?
N5 C7 C8 116.8(3) . . ?
C6 C7 C8 121.7(3) . . ?
C7 C8 P2 109.8(3) . . ?
C7 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C11 C9 C10 109.0(6) . . ?
C11 C9 C12 109.7(5) . . ?
C10 C9 C12 107.9(6) . . ?
C11 C9 P1 114.6(5) . . ?
C10 C9 P1 106.3(3) . . ?
C12 C9 P1 109.0(4) . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 110.1(7) . . ?
C14 C13 C15 110.3(5) . . ?
C16 C13 C15 107.6(6) . . ?
C14 C13 P1 112.7(5) . . ?
C16 C13 P1 106.8(4) . . ?
C15 C13 P1 109.3(4) . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 108.8(5) . . ?
C19 C17 C18 108.6(6) . . ?
C20 C17 C18 109.5(5) . . ?
C19 C17 P2 107.3(4) . . ?
C20 C17 P2 110.4(3) . . ?
C18 C17 P2 112.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.4(4) . . ?
C22 C21 C24 109.9(5) . . ?
C23 C21 C24 107.4(5) . . ?
C22 C21 P2 114.0(4) . . ?
C23 C21 P2 109.1(4) . . ?
C24 C21 P2 106.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 B1 C25 111.7(3) . . ?
C39 B1 C66 106.1(3) . . ?
C25 B1 C66 112.1(3) . . ?
C39 B1 C53 111.2(3) . . ?
C25 B1 C53 103.5(3) . . ?
C66 B1 C53 112.5(3) . . ?
C26 C25 C30 115.5(3) . . ?
C26 C25 B1 122.0(3) . . ?
C30 C25 B1 122.0(3) . . ?
C27 C26 C25 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 C31 119.5(3) . . ?
C26 C27 C31 119.2(3) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 C35 119.2(3) . . ?
C30 C29 C35 119.4(3) . . ?
C29 C30 C25 121.9(3) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
F33 C31 F32 107.2(4) . . ?
F33 C31 F34 105.7(4) . . ?
F32 C31 F34 104.3(3) . . ?
F33 C31 C27 113.7(3) . . ?
F32 C31 C27 112.5(3) . . ?
F34 C31 C27 112.6(3) . . ?
F38 C35 F36 106.8(4) . . ?
F38 C35 F37 106.9(4) . . ?
F36 C35 F37 105.1(4) . . ?
F38 C35 C29 113.0(3) . . ?
F36 C35 C29 113.0(3) . . ?
F37 C35 C29 111.6(3) . . ?
C44 C39 C40 115.3(3) . . ?
C44 C39 B1 123.0(3) . . ?
C40 C39 B1 121.6(3) . . ?
C41 C40 C39 122.3(3) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C45 120.3(3) . . ?
C40 C41 C45 119.0(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 C49 118.9(4) . . ?
C44 C43 C49 120.2(4) . . ?
C43 C44 C39 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
F46 C45 F48 109.7(4) . . ?
F46 C45 F47 104.0(4) . . ?
F48 C45 F47 103.1(4) . . ?
F46 C45 C41 114.0(4) . . ?
F48 C45 C41 113.4(4) . . ?
F47 C45 C41 111.6(4) . . ?
F52A C49 F51A 111.9(9) . . ?
F50B C49 F52B 110.5(12) . . ?
F52A C49 F50A 106.9(9) . . ?
F51A C49 F50A 100.0(7) . . ?
F50B C49 F51B 107.3(11) . . ?
F52B C49 F51B 95.7(8) . . ?
F50B C49 C43 119.5(7) . . ?
F52A C49 C43 116.7(6) . . ?
F51A C49 C43 111.2(6) . . ?
F52B C49 C43 111.5(9) . . ?
F50A C49 C43 108.6(6) . . ?
F51B C49 C43 109.6(6) . . ?
C64 C53 C54 114.8(3) . . ?
C64 C53 B1 120.6(3) . . ?
C54 C53 B1 124.3(3) . . ?
C55 C54 C53 122.1(4) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 C62 119.4(4) . . ?
C54 C55 C62 119.0(4) . . ?
C55 C56 C57 118.0(4) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C64 C57 C56 120.5(4) . . ?
C64 C57 C58 119.7(4) . . ?
C56 C57 C58 119.8(4) . . ?
F60 C58 F59 107.0(4) . . ?
F60 C58 F61 105.7(4) . . ?
F59 C58 F61 104.6(4) . . ?
F60 C58 C57 113.9(4) . . ?
F59 C58 C57 112.6(4) . . ?
F61 C58 C57 112.4(4) . . ?
F65B C62 F64B 117.4(13) . . ?
F63A C62 F65A 116.8(9) . . ?
F63A C62 F64A 103.9(6) . . ?
F65A C62 F64A 96.5(7) . . ?
F63A C62 C55 115.2(5) . . ?
F65B C62 C55 118.5(12) . . ?
F64B C62 C55 117.3(7) . . ?
F65A C62 C55 114.2(7) . . ?
F64A C62 C55 107.2(5) . . ?
F65B C62 F63B 94.0(11) . . ?
F64B C62 F63B 94.9(9) . . ?
C55 C62 F63B 107.3(5) . . ?
C57 C64 C53 123.0(4) . . ?
C57 C64 H64 118.5 . . ?
C53 C64 H64 118.5 . . ?
C67 C66 C71 115.4(3) . . ?
C67 C66 B1 122.1(3) . . ?
C71 C66 B1 122.5(3) . . ?
C68 C67 C66 122.5(4) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 C72 119.9(4) . . ?
C67 C68 C72 119.6(4) . . ?
C70 C69 C68 118.4(4) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 C71 120.8(4) . . ?
C69 C70 C76 119.3(4) . . ?
C71 C70 C76 119.8(4) . . ?
C70 C71 C66 122.3(4) . . ?
C70 C71 H71 118.8 . . ?
C66 C71 H71 118.8 . . ?
F75A C72 F74A 110.6(8) . . ?
F75A C72 F73A 104.5(8) . . ?
F74A C72 F73A 105.1(6) . . ?
F73B C72 F75B 108.4(9) . . ?
F73B C72 F74B 103.1(10) . . ?
F75B C72 F74B 97.2(8) . . ?
F73B C72 C68 117.6(8) . . ?
F75A C72 C68 112.1(5) . . ?
F74A C72 C68 113.4(6) . . ?
F73A C72 C68 110.6(4) . . ?
F75B C72 C68 117.1(6) . . ?
F74B C72 C68 110.7(6) . . ?
F78A C76 F79A 118.7(11) . . ?
F77B C76 F79B 110.4(9) . . ?
F77B C76 F78B 104.3(9) . . ?
F79B C76 F78B 92.2(7) . . ?
F78A C76 F77A 105.6(11) . . ?
F79A C76 F77A 98.2(7) . . ?
F78A C76 C70 114.9(8) . . ?
F77B C76 C70 119.9(8) . . ?
F79A C76 C70 110.1(5) . . ?
F79B C76 C70 113.4(5) . . ?
F78B C76 C70 112.8(7) . . ?
F77A C76 C70 107.1(8) . . ?
C81 C80 H80A 120.0 . . ?
C81 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?
O82 C81 C80 113.4(8) . . ?
O82 C81 H81 123.3 . . ?
C80 C81 H81 123.3 . . ?
C81 O82 C83 114.6(8) . . ?
C84 C83 O82 118.1(8) . . ?
C84 C83 H83A 107.8 . . ?
O82 C83 H83A 107.8 . . ?
C84 C83 H83B 107.8 . . ?
O82 C83 H83B 107.8 . . ?
H83A C83 H83B 107.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 C1 1.735(5) . ?
Fe1 N5 2.010(3) . ?
Fe1 P1 2.2249(12) . ?
Fe1 P2 2.2299(11) . ?
Fe1 N1A 2.244(10) . ?
Fe1 N1B 2.281(11) . ?
P1 C2 1.828(4) . ?
P1 C9 1.857(5) . ?
P1 C13 1.877(5) . ?
P2 C8 1.835(4) . ?
P2 C21 1.871(4) . ?
P2 C17 1.873(5) . ?
N1A N2A 1.091(5) . ?
N1B N2B 1.100(5) . ?
C1 O1 1.154(6) . ?
N5 C7 1.354(5) . ?
N5 C3 1.356(5) . ?
C2 C3 1.498(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(5) . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.524(9) . ?
C9 C10 1.541(9) . ?
C9 C12 1.552(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.525(10) . ?
C13 C16 1.546(10) . ?
C13 C15 1.553(8) . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.532(8) . ?
C17 C20 1.535(7) . ?
C17 C18 1.539(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(7) . ?
C21 C23 1.538(7) . ?
C21 C24 1.539(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 C39 1.637(5) . ?
B1 C25 1.643(5) . ?
B1 C66 1.644(5) . ?
B1 C53 1.647(5) . ?
C25 C26 1.402(5) . ?
C25 C30 1.408(5) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 C31 1.495(5) . ?
C28 C29 1.388(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 C35 1.501(5) . ?
C30 H30 0.9500 . ?
C31 F33 1.315(5) . ?
C31 F32 1.324(5) . ?
C31 F34 1.332(5) . ?
C35 F38 1.326(5) . ?
C35 F36 1.332(5) . ?
C35 F37 1.334(5) . ?
C39 C44 1.395(5) . ?
C39 C40 1.398(5) . ?
C40 C41 1.394(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C45 1.497(5) . ?
C42 C43 1.377(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(5) . ?
C43 C49 1.494(6) . ?
C44 H44 0.9500 . ?
C45 F46 1.302(5) . ?
C45 F48 1.322(5) . ?
C45 F47 1.351(5) . ?
C49 F50B 1.212(11) . ?
C49 F52A 1.223(9) . ?
C49 F51A 1.336(9) . ?
C49 F52B 1.346(13) . ?
C49 F50A 1.399(9) . ?
C49 F51B 1.418(11) . ?
C53 C64 1.403(5) . ?
C53 C54 1.403(5) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(6) . ?
C55 C62 1.499(6) . ?
C56 C57 1.385(6) . ?
C56 H56 0.9500 . ?
C57 C64 1.384(5) . ?
C57 C58 1.486(6) . ?
C58 F60 1.314(5) . ?
C58 F59 1.319(6) . ?
C58 F61 1.323(6) . ?
C62 F63A 1.204(8) . ?
C62 F65B 1.210(15) . ?
C62 F64B 1.255(10) . ?
C62 F65A 1.300(9) . ?
C62 F64A 1.488(8) . ?
C62 F63B 1.572(11) . ?
C64 H64 0.9500 . ?
C66 C67 1.395(5) . ?
C66 C71 1.397(5) . ?
C67 C68 1.394(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.381(6) . ?
C68 C72 1.494(6) . ?
C69 C70 1.374(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.394(5) . ?
C70 C76 1.488(6) . ?
C71 H71 0.9500 . ?
C72 F73B 1.252(11) . ?
C72 F75A 1.267(8) . ?
C72 F74A 1.283(7) . ?
C72 F73A 1.348(7) . ?
C72 F75B 1.357(11) . ?
C72 F74B 1.378(10) . ?
C76 F78A 1.156(12) . ?
C76 F77B 1.218(10) . ?
C76 F79A 1.310(9) . ?
C76 F79B 1.400(9) . ?
C76 F78B 1.415(10) . ?
C76 F77A 1.425(11) . ?
C80 C81 1.442(11) . ?
C80 H80A 0.9500 . ?
C80 H80B 0.9500 . ?
C81 O82 1.242(9) . ?
C81 H81 0.9500 . ?
O82 C83 1.537(11) . ?
C83 C84 1.414(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C9 P1 C2 C3 90.4(4) . . . . ?
C13 P1 C2 C3 -152.5(3) . . . . ?
Fe1 P1 C2 C3 -27.9(3) . . . . ?
C7 N5 C3 C4 0.0(5) . . . . ?
Fe1 N5 C3 C4 -177.5(3) . . . . ?
C7 N5 C3 C2 178.9(3) . . . . ?
Fe1 N5 C3 C2 1.5(4) . . . . ?
P1 C2 C3 N5 19.9(5) . . . . ?
P1 C2 C3 C4 -161.1(3) . . . . ?
N5 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C5 -178.3(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C3 N5 C7 C6 -0.1(5) . . . . ?
Fe1 N5 C7 C6 177.3(3) . . . . ?
C3 N5 C7 C8 179.4(3) . . . . ?
Fe1 N5 C7 C8 -3.2(5) . . . . ?
C5 C6 C7 N5 -0.3(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
N5 C7 C8 P2 25.3(4) . . . . ?
C6 C7 C8 P2 -155.2(3) . . . . ?
C21 P2 C8 C7 87.7(3) . . . . ?
C17 P2 C8 C7 -154.7(3) . . . . ?
Fe1 P2 C8 C7 -31.6(3) . . . . ?
C2 P1 C9 C11 70.4(4) . . . . ?
C13 P1 C9 C11 -40.9(5) . . . . ?
Fe1 P1 C9 C11 177.4(4) . . . . ?
C2 P1 C9 C10 -50.2(5) . . . . ?
C13 P1 C9 C10 -161.4(5) . . . . ?
Fe1 P1 C9 C10 56.9(5) . . . . ?
C2 P1 C9 C12 -166.3(4) . . . . ?
C13 P1 C9 C12 82.5(5) . . . . ?
Fe1 P1 C9 C12 -59.2(5) . . . . ?
C2 P1 C13 C14 -42.4(6) . . . . ?
C9 P1 C13 C14 69.9(6) . . . . ?
Fe1 P1 C13 C14 -151.2(5) . . . . ?
C2 P1 C13 C16 78.5(5) . . . . ?
C9 P1 C13 C16 -169.2(5) . . . . ?
Fe1 P1 C13 C16 -30.3(6) . . . . ?
C2 P1 C13 C15 -165.3(4) . . . . ?
C9 P1 C13 C15 -53.1(5) . . . . ?
Fe1 P1 C13 C15 85.8(5) . . . . ?
C8 P2 C17 C19 76.1(4) . . . . ?
C21 P2 C17 C19 -171.2(4) . . . . ?
Fe1 P2 C17 C19 -32.2(5) . . . . ?
C8 P2 C17 C20 -165.5(4) . . . . ?
C21 P2 C17 C20 -52.8(4) . . . . ?
Fe1 P2 C17 C20 86.2(4) . . . . ?
C8 P2 C17 C18 -43.0(5) . . . . ?
C21 P2 C17 C18 69.6(5) . . . . ?
Fe1 P2 C17 C18 -151.3(4) . . . . ?
C8 P2 C21 C22 70.8(4) . . . . ?
C17 P2 C21 C22 -41.5(4) . . . . ?
Fe1 P2 C21 C22 177.9(3) . . . . ?
C8 P2 C21 C23 -166.5(3) . . . . ?
C17 P2 C21 C23 81.2(4) . . . . ?
Fe1 P2 C21 C23 -59.5(4) . . . . ?
C8 P2 C21 C24 -50.8(5) . . . . ?
C17 P2 C21 C24 -163.0(4) . . . . ?
Fe1 P2 C21 C24 56.3(5) . . . . ?
C39 B1 C25 C26 -155.8(3) . . . . ?
C66 B1 C25 C26 -36.9(4) . . . . ?
C53 B1 C25 C26 84.6(4) . . . . ?
C39 B1 C25 C30 32.3(4) . . . . ?
C66 B1 C25 C30 151.2(3) . . . . ?
C53 B1 C25 C30 -87.4(4) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
B1 C25 C26 C27 -173.6(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C25 C26 C27 C31 -177.9(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C31 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C27 C28 C29 C35 176.5(3) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C35 C29 C30 C25 -176.6(3) . . . . ?
C26 C25 C30 C29 0.6(5) . . . . ?
B1 C25 C30 C29 173.0(3) . . . . ?
C28 C27 C31 F33 17.8(6) . . . . ?
C26 C27 C31 F33 -163.2(4) . . . . ?
C28 C27 C31 F32 -104.4(4) . . . . ?
C26 C27 C31 F32 74.6(5) . . . . ?
C28 C27 C31 F34 138.1(4) . . . . ?
C26 C27 C31 F34 -42.9(5) . . . . ?
C28 C29 C35 F38 27.3(5) . . . . ?
C30 C29 C35 F38 -155.9(4) . . . . ?
C28 C29 C35 F36 148.7(4) . . . . ?
C30 C29 C35 F36 -34.5(5) . . . . ?
C28 C29 C35 F37 -93.1(4) . . . . ?
C30 C29 C35 F37 83.7(5) . . . . ?
C25 B1 C39 C44 -146.0(3) . . . . ?
C66 B1 C39 C44 91.6(4) . . . . ?
C53 B1 C39 C44 -31.0(5) . . . . ?
C25 B1 C39 C40 37.5(4) . . . . ?
C66 B1 C39 C40 -84.8(4) . . . . ?
C53 B1 C39 C40 152.6(3) . . . . ?
C44 C39 C40 C41 2.1(5) . . . . ?
B1 C39 C40 C41 178.8(3) . . . . ?
C39 C40 C41 C42 -2.5(6) . . . . ?
C39 C40 C41 C45 177.7(4) . . . . ?
C40 C41 C42 C43 1.1(6) . . . . ?
C45 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C41 C42 C43 C49 178.7(4) . . . . ?
C42 C43 C44 C39 -0.9(7) . . . . ?
C49 C43 C44 C39 -179.0(4) . . . . ?
C40 C39 C44 C43 -0.5(6) . . . . ?
B1 C39 C44 C43 -177.1(4) . . . . ?
C42 C41 C45 F46 -118.5(5) . . . . ?
C40 C41 C45 F46 61.3(5) . . . . ?
C42 C41 C45 F48 8.0(6) . . . . ?
C40 C41 C45 F48 -172.2(4) . . . . ?
C42 C41 C45 F47 124.0(4) . . . . ?
C40 C41 C45 F47 -56.2(5) . . . . ?
C42 C43 C49 F50B -3.0(16) . . . . ?
C44 C43 C49 F50B 175.2(14) . . . . ?
C42 C43 C49 F52A 170.1(10) . . . . ?
C44 C43 C49 F52A -11.7(12) . . . . ?
C42 C43 C49 F51A -59.8(8) . . . . ?
C44 C43 C49 F51A 118.4(7) . . . . ?
C42 C43 C49 F52B 127.9(8) . . . . ?
C44 C43 C49 F52B -53.9(10) . . . . ?
C42 C43 C49 F50A 49.3(8) . . . . ?
C44 C43 C49 F50A -132.5(7) . . . . ?
C42 C43 C49 F51B -127.4(8) . . . . ?
C44 C43 C49 F51B 50.8(9) . . . . ?
C39 B1 C53 C64 -45.2(4) . . . . ?
C25 B1 C53 C64 74.8(4) . . . . ?
C66 B1 C53 C64 -164.0(3) . . . . ?
C39 B1 C53 C54 141.4(3) . . . . ?
C25 B1 C53 C54 -98.6(4) . . . . ?
C66 B1 C53 C54 22.6(5) . . . . ?
C64 C53 C54 C55 1.2(5) . . . . ?
B1 C53 C54 C55 174.9(3) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C53 C54 C55 C62 176.8(4) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C62 C55 C56 C57 -177.9(4) . . . . ?
C55 C56 C57 C64 0.9(6) . . . . ?
C55 C56 C57 C58 -178.0(4) . . . . ?
C64 C57 C58 F60 167.6(4) . . . . ?
C56 C57 C58 F60 -13.5(7) . . . . ?
C64 C57 C58 F59 -70.4(6) . . . . ?
C56 C57 C58 F59 108.5(5) . . . . ?
C64 C57 C58 F61 47.5(6) . . . . ?
C56 C57 C58 F61 -133.6(4) . . . . ?
C56 C55 C62 F63A 79.1(9) . . . . ?
C54 C55 C62 F63A -99.2(8) . . . . ?
C56 C55 C62 F65B -121.7(12) . . . . ?
C54 C55 C62 F65B 60.1(13) . . . . ?
C56 C55 C62 F64B 28.6(12) . . . . ?
C54 C55 C62 F64B -149.6(11) . . . . ?
C56 C55 C62 F65A -141.6(8) . . . . ?
C54 C55 C62 F65A 40.2(9) . . . . ?
C56 C55 C62 F64A -36.0(6) . . . . ?
C54 C55 C62 F64A 145.8(5) . . . . ?
C56 C55 C62 F63B 133.7(7) . . . . ?
C54 C55 C62 F63B -44.5(7) . . . . ?
C56 C57 C64 C53 -1.0(6) . . . . ?
C58 C57 C64 C53 177.9(4) . . . . ?
C54 C53 C64 C57 0.0(5) . . . . ?
B1 C53 C64 C57 -174.0(3) . . . . ?
C39 B1 C66 C67 93.6(4) . . . . ?
C25 B1 C66 C67 -28.5(4) . . . . ?
C53 B1 C66 C67 -144.6(3) . . . . ?
C39 B1 C66 C71 -83.7(4) . . . . ?
C25 B1 C66 C71 154.1(3) . . . . ?
C53 B1 C66 C71 38.0(4) . . . . ?
C71 C66 C67 C68 -2.6(5) . . . . ?
B1 C66 C67 C68 179.9(3) . . . . ?
C66 C67 C68 C69 0.7(6) . . . . ?
C66 C67 C68 C72 -176.8(4) . . . . ?
C67 C68 C69 C70 1.0(6) . . . . ?
C72 C68 C69 C70 178.4(4) . . . . ?
C68 C69 C70 C71 -0.6(6) . . . . ?
C68 C69 C70 C76 -176.9(4) . . . . ?
C69 C70 C71 C66 -1.5(6) . . . . ?
C76 C70 C71 C66 174.8(4) . . . . ?
C67 C66 C71 C70 3.0(5) . . . . ?
B1 C66 C71 C70 -179.5(3) . . . . ?
C69 C68 C72 F73B 68.3(12) . . . . ?
C67 C68 C72 F73B -114.1(11) . . . . ?
C69 C68 C72 F75A -110.4(9) . . . . ?
C67 C68 C72 F75A 67.1(9) . . . . ?
C69 C68 C72 F74A 15.7(9) . . . . ?
C67 C68 C72 F74A -166.8(7) . . . . ?
C69 C68 C72 F73A 133.4(6) . . . . ?
C67 C68 C72 F73A -49.1(7) . . . . ?
C69 C68 C72 F75B -159.8(9) . . . . ?
C67 C68 C72 F75B 17.7(10) . . . . ?
C69 C68 C72 F74B -49.7(10) . . . . ?
C67 C68 C72 F74B 127.8(10) . . . . ?
C69 C70 C76 F78A -156.1(12) . . . . ?
C71 C70 C76 F78A 27.5(13) . . . . ?
C69 C70 C76 F77B -5.8(12) . . . . ?
C71 C70 C76 F77B 177.9(11) . . . . ?
C69 C70 C76 F79A 66.7(10) . . . . ?
C71 C70 C76 F79A -109.7(9) . . . . ?
C69 C70 C76 F79B 127.7(8) . . . . ?
C71 C70 C76 F79B -48.7(9) . . . . ?
C69 C70 C76 F78B -129.2(6) . . . . ?
C71 C70 C76 F78B 54.5(8) . . . . ?
C69 C70 C76 F77A -39.1(8) . . . . ?
C71 C70 C76 F77A 144.5(7) . . . . ?
C80 C81 O82 C83 -168.2(8) . . . . ?
C81 O82 C83 C84 -59.4(14) . . . . ?
