#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:17:08 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128313.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_7128313
loop_
_publ_author_name
'Taher, Deeb'
'Wilson, Jessica R.'
'Ritch, Grayson'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Late-stage ligand functionalization via the Staudinger reaction
 using phosphine-appended 2,2'-bipyridine.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5718
_journal_page_last               5721
_journal_paper_doi               10.1039/d1cc01407b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C58 H58 B2 Cl Fe N4 O4 P2, F6 P, 1.397(C4 H10 O), 0.74(C H2 Cl2)'
_chemical_formula_sum            'C64.33 H73.45 B2 Cl2.48 F6 Fe N4 O5.4 P3'
_chemical_formula_weight         1361.28
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1444(16)
_cell_length_b                   18.7701(9)
_cell_length_c                   17.1873(8)
_cell_measurement_reflns_used    8967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5979
_cell_measurement_theta_min      2.5267
_cell_volume                     7003.8(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114702
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             2831
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         21068
_refine_ls_number_restraints     1146
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0672
_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)+(0.1112P)²+4.0277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12382
_reflns_number_total             21068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01407b2.cif
_cod_data_source_block           DeebTaher115_0m
_cod_depositor_comments
'Adding full bibliography for 7128313--7128317.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C64.33 H73.45 B2 Cl2.48 F6 Fe N4 O5.40 P3'
_cod_database_code               7128313
_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   0.860
_shelx_estimated_absorpt_t_max   0.978
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
C1 C 0.05931(13) 0.56338(13) 0.34440(15) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.00822(14) 0.60604(15) 0.30948(16) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.010766 0.647981 0.279893 0.043 Uiso 1 1 calc R U . . .
C3 C -0.04712(15) 0.58630(15) 0.31856(17) 0.0374(6) Uani 1 1 d . . . . .
H3 H -0.082699 0.615203 0.295750 0.045 Uiso 1 1 calc R U . . .
C4 C -0.05015(14) 0.52423(15) 0.36105(16) 0.0346(6) Uani 1 1 d . . . . .
H4 H -0.087664 0.509537 0.367058 0.041 Uiso 1 1 calc R U . . .
C5 C 0.00363(13) 0.48407(13) 0.39468(14) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.00799(13) 0.41603(14) 0.44019(14) 0.0295(5) Uani 1 1 d . . . . .
C7 C -0.04121(14) 0.38308(14) 0.45463(16) 0.0333(5) Uani 1 1 d . . . . .
H7 H -0.081030 0.404060 0.435794 0.040 Uiso 1 1 calc R U . . .
C8 C -0.03069(14) 0.31878(15) 0.49722(17) 0.0363(6) Uani 1 1 d . . . . .
H8 H -0.063290 0.295360 0.508576 0.044 Uiso 1 1 calc R U . . .
C9 C 0.02804(15) 0.28889(15) 0.52318(17) 0.0377(6) Uani 1 1 d . . . . .
H9 H 0.035986 0.244456 0.551384 0.045 Uiso 1 1 calc R U . . .
C10 C 0.07434(14) 0.32529(14) 0.50699(16) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.11955(16) 0.60059(15) 0.22826(17) 0.0389(6) Uani 1 1 d . . . . .
C12 C 0.0801(2) 0.5581(2) 0.1675(2) 0.0550(9) Uani 1 1 d . . . . .
H12 H 0.061074 0.518023 0.182409 0.066 Uiso 1 1 calc R U . . .
C13 C 0.0682(2) 0.5739(3) 0.0846(2) 0.0728(13) Uani 1 1 d . . . . .
H13 H 0.041219 0.544499 0.042690 0.087 Uiso 1 1 calc R U . . .
C14 C 0.0956(2) 0.6322(3) 0.0629(2) 0.0719(13) Uani 1 1 d . . . . .
H14 H 0.086846 0.643233 0.006046 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1348(3) 0.6738(2) 0.1219(3) 0.0709(12) Uani 1 1 d . . . . .
H15 H 0.153828 0.713387 0.106151 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1478(2) 0.65909(19) 0.2061(2) 0.0558(9) Uani 1 1 d . . . . .
H16 H 0.175406 0.688427 0.247543 0.067 Uiso 1 1 calc R U . . .
C17 C 0.17244(16) 0.65038(16) 0.39866(18) 0.0403(6) Uani 1 1 d . . . . .
C18 C 0.14546(19) 0.71853(17) 0.3847(2) 0.0487(8) Uani 1 1 d . . . . .
H18 H 0.106742 0.726272 0.342277 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1774(2) 0.7746(2) 0.4352(3) 0.0651(11) Uani 1 1 d . . . . .
H19 H 0.159902 0.821033 0.426916 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2330(3) 0.7639(2) 0.4958(3) 0.0757(13) Uani 1 1 d . . . . .
H20 H 0.254259 0.803099 0.528110 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2590(2) 0.6962(3) 0.5109(3) 0.0744(13) Uani 1 1 d . . . . .
H21 H 0.297192 0.688571 0.554371 0.089 Uiso 1 1 calc R U . . .
C22 C 0.22811(19) 0.6399(2) 0.4615(2) 0.0539(8) Uani 1 1 d . . . . .
H22 H 0.245596 0.593556 0.471079 0.065 Uiso 1 1 calc R U . . .
C23 C 0.21597(14) 0.48076(15) 0.33150(17) 0.0345(6) Uani 1 1 d . . . . .
C24 C 0.22230(15) 0.40897(15) 0.31567(18) 0.0382(6) Uani 1 1 d . . . . .
H24 H 0.193331 0.375332 0.321290 0.046 Uiso 1 1 calc R U . . .
C25 C 0.27116(17) 0.38608(17) 0.2915(2) 0.0460(7) Uani 1 1 d . . . . .
H25 H 0.275753 0.336794 0.282454 0.055 Uiso 1 1 calc R U . . .
C26 C 0.31308(17) 0.43480(18) 0.2806(2) 0.0477(7) Uani 1 1 d . . . . .
H26 H 0.345961 0.418759 0.263911 0.057 Uiso 1 1 calc R U . . .
C27 C 0.30675(16) 0.50684(17) 0.2940(2) 0.0449(7) Uani 1 1 d . . . . .
C28 C 0.25832(15) 0.52846(16) 0.3200(2) 0.0415(6) Uani 1 1 d . . . . .
H28 H 0.254248 0.577644 0.330061 0.050 Uiso 1 1 calc R U . . .
C35 C 0.14964(16) 0.20231(15) 0.51718(18) 0.0384(6) Uani 1 1 d . . . . .
C36 C 0.10733(18) 0.17897(17) 0.44140(19) 0.0463(7) Uani 1 1 d . . . . .
H36 H 0.081771 0.212465 0.403489 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1027(2) 0.10727(19) 0.4217(2) 0.0578(9) Uani 1 1 d . . . . .
H37 H 0.074272 0.091331 0.370180 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1400(3) 0.05880(19) 0.4779(3) 0.0671(12) Uani 1 1 d . . . . .
H38 H 0.136698 0.009484 0.464595 0.081 Uiso 1 1 calc R U . . .
C39 C 0.1817(2) 0.0812(2) 0.5525(3) 0.0684(12) Uani 1 1 d . . . . .
H39 H 0.206679 0.047170 0.590315 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1876(2) 0.15321(18) 0.5729(2) 0.0538(9) Uani 1 1 d . . . . .
H40 H 0.217018 0.168789 0.623899 0.065 Uiso 1 1 calc R U . . .
C41 C 0.18458(15) 0.30655(15) 0.65236(17) 0.0390(6) Uani 1 1 d . . . . .
C42 C 0.16353(18) 0.26390(16) 0.70424(18) 0.0440(7) Uani 1 1 d . . . . .
H42 H 0.136943 0.224685 0.682174 0.053 Uiso 1 1 calc R U . . .
C43 C 0.18222(19) 0.27996(18) 0.7886(2) 0.0515(9) Uani 1 1 d . . . . .
H43 H 0.168557 0.251189 0.824317 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2202(2) 0.33704(19) 0.8205(2) 0.0555(9) Uani 1 1 d . . . . .
H44 H 0.232496 0.347718 0.878024 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2406(2) 0.3789(2) 0.7693(2) 0.0567(9) Uani 1 1 d . . . . .
H45 H 0.267191 0.417981 0.791880 0.068 Uiso 1 1 calc R U . . .
C46 C 0.22253(17) 0.36418(18) 0.68458(19) 0.0459(7) Uani 1 1 d . . . . .
H46 H 0.236190 0.393541 0.649371 0.055 Uiso 1 1 calc R U . . .
C47 C 0.25040(14) 0.34378(16) 0.50443(16) 0.0370(6) Uani 1 1 d . . . . .
C48 C 0.28544(16) 0.40624(18) 0.5134(2) 0.0462(7) Uani 1 1 d . . . . .
H48 H 0.267127 0.450780 0.517270 0.055 Uiso 1 1 calc R U . . .
C49 C 0.34620(18) 0.4045(2) 0.5169(2) 0.0555(8) Uani 1 1 d . . . . .
H49 H 0.368489 0.447651 0.520962 0.067 Uiso 1 1 calc R U . . .
C50 C 0.37426(18) 0.3402(2) 0.5143(2) 0.0567(9) Uani 1 1 d . . . . .
H50 H 0.415790 0.339237 0.516331 0.068 Uiso 1 1 calc R U . . .
C51 C 0.34238(18) 0.2776(2) 0.5089(2) 0.0531(8) Uani 1 1 d . . . . .
C52 C 0.27998(16) 0.27975(18) 0.50294(18) 0.0422(7) Uani 1 1 d . . . . .
H52 H 0.257764 0.236415 0.497784 0.051 Uiso 1 1 calc R U . . .
C59 C 0.8171(6) 0.3915(5) 0.2397(7) 0.104(3) Uani 0.589(5) 1 d D U P A 1
H59A H 0.856266 0.367066 0.245409 0.125 Uiso 0.589(5) 1 calc R U P A 1
H59B H 0.824071 0.418849 0.291477 0.125 Uiso 0.589(5) 1 calc R U P A 1
Cl2 Cl 0.76538(19) 0.32999(16) 0.2343(3) 0.1350(16) Uani 0.589(5) 1 d D U P A 1
Cl3 Cl 0.8027(3) 0.45090(16) 0.1608(3) 0.1458(18) Uani 0.589(5) 1 d D U P A 1
O5 O 0.4506(9) 0.3175(11) 0.3036(10) 0.121(4) Uani 0.368(12) 1 d D U P B 2
C60 C 0.4130(13) 0.2693(14) 0.3109(13) 0.098(4) Uani 0.368(12) 1 d D U P B 2
H60A H 0.392061 0.286037 0.348991 0.117 Uiso 0.368(12) 1 calc R U P B 2
H60B H 0.435765 0.225060 0.334086 0.117 Uiso 0.368(12) 1 calc R U P B 2
C61 C 0.3658(16) 0.255(2) 0.226(2) 0.104(6) Uani 0.368(12) 1 d D U P B 2
H61A H 0.336841 0.218302 0.230058 0.156 Uiso 0.368(12) 1 calc R U P B 2
H61B H 0.343343 0.298759 0.203396 0.156 Uiso 0.368(12) 1 calc R U P B 2
H61C H 0.386901 0.237986 0.188541 0.156 Uiso 0.368(12) 1 calc R U P B 2
C62 C 0.4977(13) 0.3409(16) 0.3766(15) 0.132(4) Uani 0.368(12) 1 d D U P B 2
H62A H 0.526318 0.301239 0.401454 0.158 Uiso 0.368(12) 1 calc R U P B 2
H62B H 0.479501 0.357541 0.417683 0.158 Uiso 0.368(12) 1 calc R U P B 2
C63 C 0.5322(13) 0.4015(14) 0.3536(17) 0.146(5) Uani 0.368(12) 1 d D U P B 2
H63A H 0.565020 0.418363 0.403496 0.219 Uiso 0.368(12) 1 calc R U P B 2
H63B H 0.550285 0.384491 0.313223 0.219 Uiso 0.368(12) 1 calc R U P B 2
H63C H 0.503624 0.440606 0.329398 0.219 Uiso 0.368(12) 1 calc R U P B 2
O6 O 0.5830(14) 0.4329(17) 0.3404(19) 0.140(4) Uani 0.226(10) 1 d D U P C 3
C64 C 0.5728(14) 0.411(3) 0.405(2) 0.147(5) Uani 0.226(10) 1 d D U P C 3
H64A H 0.593046 0.443251 0.452454 0.176 Uiso 0.226(10) 1 calc R U P C 3
H64B H 0.589263 0.362534 0.419796 0.176 Uiso 0.226(10) 1 calc R U P C 3
C65 C 0.5029(14) 0.412(3) 0.384(3) 0.143(6) Uani 0.226(10) 1 d D U P C 3
H65A H 0.493251 0.395544 0.432466 0.215 Uiso 0.226(10) 1 calc R U P C 3
H65B H 0.487269 0.460395 0.369702 0.215 Uiso 0.226(10) 1 calc R U P C 3
H65C H 0.483503 0.380039 0.337190 0.215 Uiso 0.226(10) 1 calc R U P C 3
C66 C 0.6407(16) 0.430(3) 0.330(3) 0.139(4) Uani 0.226(10) 1 d D U P C 3
H66A H 0.650799 0.379721 0.324609 0.167 Uiso 0.226(10) 1 calc R U P C 3
H66B H 0.672060 0.448765 0.381505 0.167 Uiso 0.226(10) 1 calc R U P C 3
C67 C 0.646(3) 0.471(3) 0.258(3) 0.128(6) Uani 0.226(10) 1 d D U P C 3
H67A H 0.688283 0.465214 0.256844 0.193 Uiso 0.226(10) 1 calc R U P C 3
H67B H 0.616741 0.452031 0.206250 0.193 Uiso 0.226(10) 1 calc R U P C 3
H67C H 0.638072 0.521301 0.263332 0.193 Uiso 0.226(10) 1 calc R U P C 3
O7 O 0.7162(9) 0.4396(9) 0.2177(12) 0.157(5) Uani 0.335(7) 1 d D U P D 4
C68 C 0.7552(13) 0.3927(12) 0.2167(18) 0.143(4) Uani 0.335(7) 1 d D U P D 4
H68A H 0.736911 0.360722 0.168583 0.172 Uiso 0.335(7) 1 calc R U P D 4
H68B H 0.765842 0.363554 0.267745 0.172 Uiso 0.335(7) 1 calc R U P D 4
C69 C 0.8130(12) 0.4259(15) 0.211(2) 0.147(6) Uani 0.335(7) 1 d D U P D 4
H69A H 0.842225 0.388240 0.210576 0.220 Uiso 0.335(7) 1 calc R U P D 4
H69B H 0.802745 0.454023 0.160189 0.220 Uiso 0.335(7) 1 calc R U P D 4
H69C H 0.831654 0.456854 0.259277 0.220 Uiso 0.335(7) 1 calc R U P D 4
C70 C 0.6779(13) 0.4214(13) 0.2649(18) 0.145(5) Uani 0.335(7) 1 d D U P D 4
H70A H 0.704173 0.404271 0.320357 0.174 Uiso 0.335(7) 1 calc R U P D 4
H70B H 0.649918 0.382106 0.236770 0.174 Uiso 0.335(7) 1 calc R U P D 4
C71 C 0.6404(19) 0.4838(17) 0.275(3) 0.129(6) Uani 0.335(7) 1 d D U P D 4
H71A H 0.614948 0.469368 0.307277 0.194 Uiso 0.335(7) 1 calc R U P D 4
H71B H 0.667995 0.522510 0.303543 0.194 Uiso 0.335(7) 1 calc R U P D 4
H71C H 0.613765 0.500355 0.219994 0.194 Uiso 0.335(7) 1 calc R U P D 4
O8 O 0.6270(10) 0.4304(12) 0.3546(12) 0.150(4) Uani 0.362(10) 1 d D U P E 5
C72 C 0.5770(11) 0.3971(16) 0.3230(14) 0.136(4) Uani 0.362(10) 1 d D U P E 5
H72A H 0.583230 0.357077 0.289210 0.163 Uiso 0.362(10) 1 calc R U P E 5
H72B H 0.545738 0.429394 0.285833 0.163 Uiso 0.362(10) 1 calc R U P E 5
C73 C 0.5534(14) 0.3681(17) 0.3889(17) 0.148(5) Uani 0.362(10) 1 d D U P E 5
H73A H 0.514608 0.342612 0.362171 0.222 Uiso 0.362(10) 1 calc R U P E 5
H73B H 0.583920 0.335372 0.425208 0.222 Uiso 0.362(10) 1 calc R U P E 5
H73C H 0.546449 0.407649 0.421833 0.222 Uiso 0.362(10) 1 calc R U P E 5
C74 C 0.6553(14) 0.4516(14) 0.294(2) 0.142(5) Uani 0.362(10) 1 d D U P E 5
H74A H 0.645760 0.416210 0.248954 0.171 Uiso 0.362(10) 1 calc R U P E 5
H74B H 0.700544 0.454557 0.321377 0.171 Uiso 0.362(10) 1 calc R U P E 5
C75 C 0.6293(12) 0.5239(13) 0.2602(15) 0.128(6) Uani 0.362(10) 1 d D U P E 5
H75A H 0.647505 0.539501 0.219415 0.192 Uiso 0.362(10) 1 calc R U P E 5
H75B H 0.584466 0.520296 0.233462 0.192 Uiso 0.362(10) 1 calc R U P E 5
H75C H 0.639036 0.558493 0.305602 0.192 Uiso 0.362(10) 1 calc R U P E 5
O9 O 0.487(3) 0.358(3) 0.363(3) 0.132(5) Uani 0.106(7) 1 d D U P F -6
C76 C 0.515(3) 0.307(3) 0.410(4) 0.129(5) Uani 0.106(7) 1 d D U P F -6
H76A H 0.518168 0.316040 0.467533 0.155 Uiso 0.106(7) 1 calc R U P F -6
H76B H 0.557479 0.301626 0.408284 0.155 Uiso 0.106(7) 1 calc R U P F -6
C77 C 0.478(4) 0.239(3) 0.378(5) 0.124(7) Uani 0.106(7) 1 d D U P F -6
H77A H 0.498940 0.198293 0.412824 0.186 Uiso 0.106(7) 1 calc R U P F -6
H77B H 0.436798 0.243984 0.379541 0.186 Uiso 0.106(7) 1 calc R U P F -6
H77C H 0.475963 0.229623 0.320512 0.186 Uiso 0.106(7) 1 calc R U P F -6
C78 C 0.459(2) 0.412(3) 0.396(5) 0.137(6) Uani 0.106(7) 1 d D U P F -6
H78A H 0.435158 0.388769 0.427229 0.164 Uiso 0.106(7) 1 calc R U P F -6
H78B H 0.429926 0.439289 0.349942 0.164 Uiso 0.106(7) 1 calc R U P F -6
C79 C 0.507(4) 0.461(4) 0.453(4) 0.142(10) Uani 0.106(7) 1 d D U P F -6
H79A H 0.486009 0.497668 0.474908 0.171 Uiso 0.106(7) 1 calc R U P F -6
H79B H 0.535056 0.434031 0.499080 0.171 Uiso 0.106(7) 1 calc R U P F -6
H79C H 0.529830 0.484494 0.421881 0.171 Uiso 0.106(7) 1 calc R U P F -6
C80 C 0.417(4) 0.280(4) 0.329(3) 0.109(5) Uani 0.151(8) 1 d D U P G 7
H80A H 0.395492 0.322367 0.338668 0.130 Uiso 0.151(8) 1 calc R U P G 7
H80B H 0.423201 0.245835 0.374925 0.130 Uiso 0.151(8) 1 calc R U P G 7
Cl4 Cl 0.3769(12) 0.2417(15) 0.2371(16) 0.117(5) Uani 0.151(8) 1 d D U P G 7
Cl5 Cl 0.4789(13) 0.301(2) 0.324(3) 0.211(15) Uani 0.151(8) 1 d . . P G 7
N1 N 0.05719(11) 0.50399(11) 0.38689(12) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.06511(11) 0.38805(11) 0.46683(12) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.16757(12) 0.50092(12) 0.36076(14) 0.0338(5) Uani 1 1 d . . . . .
N4 N 0.18604(12) 0.34814(13) 0.49343(14) 0.0358(5) Uani 1 1 d . . . . .
B1 B 0.3520(2) 0.5645(2) 0.2839(3) 0.0551(9) Uani 0.684(6) 1 d D U P H 1
O1 O 0.3411(2) 0.6362(3) 0.2928(4) 0.0600(13) Uani 0.684(6) 1 d D U P H 1
O2 O 0.4039(3) 0.5536(4) 0.2653(5) 0.0669(16) Uani 0.684(6) 1 d D U P H 1
C29 C 0.3964(4) 0.6744(4) 0.2959(5) 0.0705(16) Uani 0.684(6) 1 d D U P H 1
C30 C 0.4243(4) 0.6248(4) 0.2467(5) 0.0741(17) Uani 0.684(6) 1 d D U P H 1
C31 C 0.4352(4) 0.6818(5) 0.3877(5) 0.093(2) Uani 0.684(6) 1 d D U P H 1
H31A H 0.473381 0.707404 0.393267 0.140 Uiso 0.684(6) 1 calc R U P H 1
H31B H 0.411986 0.708369 0.416137 0.140 Uiso 0.684(6) 1 calc R U P H 1
H31C H 0.445280 0.634357 0.412490 0.140 Uiso 0.684(6) 1 calc R U P H 1
C32 C 0.3794(4) 0.7481(4) 0.2592(6) 0.099(3) Uani 0.684(6) 1 d D U P H 1
H32A H 0.416813 0.773777 0.261435 0.148 Uiso 0.684(6) 1 calc R U P H 1
H32B H 0.351874 0.743990 0.201415 0.148 Uiso 0.684(6) 1 calc R U P H 1
H32C H 0.358467 0.774335 0.291107 0.148 Uiso 0.684(6) 1 calc R U P H 1
C33 C 0.4000(5) 0.6372(5) 0.1529(5) 0.097(2) Uani 0.684(6) 1 d D U P H 1
H33A H 0.413401 0.684108 0.140756 0.146 Uiso 0.684(6) 1 calc R U P H 1
H33B H 0.416058 0.600228 0.125654 0.146 Uiso 0.684(6) 1 calc R U P H 1
H33C H 0.354855 0.635232 0.132186 0.146 Uiso 0.684(6) 1 calc R U P H 1
C34 C 0.4944(4) 0.6225(5) 0.2766(7) 0.095(2) Uani 0.684(6) 1 d D U P H 1
H34A H 0.510124 0.668450 0.265676 0.143 Uiso 0.684(6) 1 calc R U P H 1
H34B H 0.510546 0.612694 0.336313 0.143 Uiso 0.684(6) 1 calc R U P H 1
H34C H 0.507629 0.584750 0.247061 0.143 Uiso 0.684(6) 1 calc R U P H 1
B1B B 0.3520(2) 0.5645(2) 0.2839(3) 0.0551(9) Uani 0.316(6) 1 d D U P H 2
O1B O 0.3592(6) 0.6308(6) 0.3171(8) 0.066(2) Uani 0.316(6) 1 d D U P H 2
O2B O 0.3935(6) 0.5488(8) 0.2451(10) 0.063(2) Uani 0.316(6) 1 d D U P H 2
C29B C 0.3959(7) 0.6691(8) 0.2755(10) 0.075(3) Uani 0.316(6) 1 d D U P H 2
C30B C 0.4372(7) 0.6095(9) 0.2617(10) 0.077(3) Uani 0.316(6) 1 d D U P H 2
C31B C 0.4306(9) 0.7268(9) 0.3357(12) 0.095(4) Uani 0.316(6) 1 d D U P H 2
H31D H 0.455944 0.754121 0.310992 0.143 Uiso 0.316(6) 1 calc R U P H 2
H31E H 0.401111 0.758632 0.347436 0.143 Uiso 0.316(6) 1 calc R U P H 2
H31F H 0.457124 0.704666 0.387374 0.143 Uiso 0.316(6) 1 calc R U P H 2
C32B C 0.3532(9) 0.7004(9) 0.1963(11) 0.100(4) Uani 0.316(6) 1 d D U P H 2
H32D H 0.377275 0.726005 0.168131 0.149 Uiso 0.316(6) 1 calc R U P H 2
H32E H 0.329777 0.662131 0.160257 0.149 Uiso 0.316(6) 1 calc R U P H 2
H32F H 0.324784 0.733488 0.208494 0.149 Uiso 0.316(6) 1 calc R U P H 2
C33B C 0.4559(10) 0.6198(12) 0.1857(12) 0.106(4) Uani 0.316(6) 1 d D U P H 2
H33D H 0.484822 0.659744 0.195225 0.159 Uiso 0.316(6) 1 calc R U P H 2
H33E H 0.475714 0.576304 0.175686 0.159 Uiso 0.316(6) 1 calc R U P H 2
H33F H 0.419247 0.629972 0.137207 0.159 Uiso 0.316(6) 1 calc R U P H 2
C34B C 0.4949(8) 0.5947(12) 0.3356(14) 0.113(5) Uani 0.316(6) 1 d D U P H 2
H34D H 0.522813 0.635646 0.345083 0.170 Uiso 0.316(6) 1 calc R U P H 2
H34E H 0.483819 0.586626 0.385004 0.170 Uiso 0.316(6) 1 calc R U P H 2
H34F H 0.515537 0.552257 0.324601 0.170 Uiso 0.316(6) 1 calc R U P H 2
B2 B 0.3742(2) 0.2048(3) 0.5122(3) 0.0655(11) Uani 0.408(9) 1 d D U P I 1
O3 O 0.3488(6) 0.1402(6) 0.5096(14) 0.072(2) Uani 0.408(9) 1 d D U P I 1
O4 O 0.4327(4) 0.2045(5) 0.5055(8) 0.076(2) Uani 0.408(9) 1 d D U P I 1
C53 C 0.4003(7) 0.0902(7) 0.5250(10) 0.080(3) Uani 0.408(9) 1 d D U P I 1
C54 C 0.4464(6) 0.1320(7) 0.4942(10) 0.085(2) Uani 0.408(9) 1 d D U P I 1
C55 C 0.3749(11) 0.0195(10) 0.4844(16) 0.090(5) Uani 0.408(9) 1 d D U P I 1
H55A H 0.354665 0.026452 0.424525 0.135 Uiso 0.408(9) 1 calc R U P I 1
H55B H 0.344914 0.001094 0.508014 0.135 Uiso 0.408(9) 1 calc R U P I 1
H55C H 0.408668 -0.014755 0.494353 0.135 Uiso 0.408(9) 1 calc R U P I 1
C56 C 0.4297(9) 0.0853(9) 0.6202(10) 0.109(4) Uani 0.408(9) 1 d D U P I 1
H56A H 0.429605 0.132457 0.644533 0.164 Uiso 0.408(9) 1 calc R U P I 1
H56B H 0.472240 0.068256 0.635214 0.164 Uiso 0.408(9) 1 calc R U P I 1
H56C H 0.406068 0.051973 0.641307 0.164 Uiso 0.408(9) 1 calc R U P I 1
C57 C 0.4277(10) 0.1253(12) 0.3952(11) 0.120(5) Uani 0.408(9) 1 d D U P I 1
H57A H 0.385212 0.108093 0.371252 0.180 Uiso 0.408(9) 1 calc R U P I 1
H57B H 0.455466 0.091615 0.382337 0.180 Uiso 0.408(9) 1 calc R U P I 1
H57C H 0.431069 0.172065 0.371832 0.180 Uiso 0.408(9) 1 calc R U P I 1
C58 C 0.5126(6) 0.1162(9) 0.5362(14) 0.113(4) Uani 0.408(9) 1 d D U P I 1
H58A H 0.526885 0.138155 0.591328 0.170 Uiso 0.408(9) 1 calc R U P I 1
H58B H 0.536079 0.135509 0.503280 0.170 Uiso 0.408(9) 1 calc R U P I 1
H58C H 0.518528 0.064532 0.541671 0.170 Uiso 0.408(9) 1 calc R U P I 1
B2B B 0.3742(2) 0.2048(3) 0.5122(3) 0.0655(11) Uani 0.592(9) 1 d D U P I 2
O3B O 0.3410(4) 0.1427(4) 0.4982(9) 0.0690(18) Uani 0.592(9) 1 d D U P I 2
O4B O 0.4364(3) 0.1910(4) 0.5418(5) 0.0818(19) Uani 0.592(9) 1 d D U P I 2
C53B C 0.3849(5) 0.0842(5) 0.5302(6) 0.0730(19) Uani 0.592(9) 1 d D U P I 2
C54B C 0.4475(4) 0.1165(5) 0.5341(7) 0.085(2) Uani 0.592(9) 1 d D U P I 2
C55B C 0.3595(9) 0.0210(8) 0.4722(12) 0.110(5) Uani 0.592(9) 1 d D U P I 2
H55D H 0.356607 0.033886 0.415714 0.164 Uiso 0.592(9) 1 calc R U P I 2
H55E H 0.318450 0.008618 0.472641 0.164 Uiso 0.592(9) 1 calc R U P I 2
H55F H 0.387053 -0.019965 0.491012 0.164 Uiso 0.592(9) 1 calc R U P I 2
C56B C 0.3872(7) 0.0705(5) 0.6199(6) 0.094(3) Uani 0.592(9) 1 d D U P I 2
H56D H 0.390195 0.116056 0.648840 0.141 Uiso 0.592(9) 1 calc R U P I 2
H56E H 0.423138 0.041059 0.649045 0.141 Uiso 0.592(9) 1 calc R U P I 2
H56F H 0.349595 0.045653 0.618571 0.141 Uiso 0.592(9) 1 calc R U P I 2
C57B C 0.4547(6) 0.1089(7) 0.4450(9) 0.109(3) Uani 0.592(9) 1 d D U P I 2
H57D H 0.416433 0.124108 0.401776 0.164 Uiso 0.592(9) 1 calc R U P I 2
H57E H 0.463138 0.059096 0.435753 0.164 Uiso 0.592(9) 1 calc R U P I 2
H57F H 0.488783 0.138916 0.443049 0.164 Uiso 0.592(9) 1 calc R U P I 2
C58B C 0.5043(5) 0.0958(7) 0.5993(10) 0.122(4) Uani 0.592(9) 1 d D U P I 2
H58D H 0.538218 0.125748 0.596398 0.183 Uiso 0.592(9) 1 calc R U P I 2
H58E H 0.513347 0.045760 0.591997 0.183 Uiso 0.592(9) 1 calc R U P I 2
H58F H 0.499734 0.101986 0.653494 0.183 Uiso 0.592(9) 1 calc R U P I 2
F1 F -0.04637(19) 0.3356(2) 0.13688(16) 0.1242(15) Uani 1 1 d . . . . .
F2 F 0.02897(18) 0.26484(13) 0.2147(2) 0.0944(10) Uani 1 1 d . . . . .
F3 F 0.05280(15) 0.36428(12) 0.16031(16) 0.0796(8) Uani 1 1 d . . . . .
F4 F -0.00273(15) 0.42888(13) 0.22081(18) 0.0812(8) Uani 1 1 d . . . . .
F5 F -0.02768(13) 0.32904(15) 0.27251(16) 0.0772(7) Uani 1 1 d . . . . .
F6 F 0.07219(13) 0.35610(15) 0.29753(16) 0.0781(7) Uani 1 1 d . . . . .
P1 P 0.13445(4) 0.57662(4) 0.33432(4) 0.03238(16) Uani 1 1 d . . . . .
P2 P 0.15445(4) 0.29588(4) 0.54086(4) 0.03402(16) Uani 1 1 d . . . . .
P3 P 0.01236(5) 0.34706(5) 0.21628(5) 0.0507(2) Uani 1 1 d . . . . .
Cl1 Cl 0.17671(4) 0.51844(4) 0.56639(4) 0.03982(16) Uani 1 1 d . . . . .
Fe1 Fe 0.14003(2) 0.44431(2) 0.44753(2) 0.03140(11) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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 C1 C2 122.0(3) . . ?
N1 C1 P1 112.4(2) . . ?
C2 C1 P1 125.5(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 113.3(2) . . ?
C4 C5 C6 124.8(3) . . ?
N2 C6 C7 122.2(2) . . ?
N2 C6 C5 113.2(2) . . ?
C7 C6 C5 124.5(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 P2 113.1(2) . . ?
C9 C10 P2 124.1(2) . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 P1 118.0(2) . . ?
C16 C11 P1 122.1(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.9(4) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 P1 119.8(3) . . ?
C18 C17 P1 120.1(3) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17 C22 C21 121.0(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 C23 C24 117.9(3) . . ?
C28 C23 N3 123.8(2) . . ?
C24 C23 N3 118.3(2) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 B1B 123.0(3) . . ?
C28 C27 B1B 118.5(3) . . ?
C26 C27 B1 123.0(3) . . ?
C28 C27 B1 118.5(3) . . ?
C23 C28 C27 122.6(3) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C40 C35 C36 120.1(3) . . ?
C40 C35 P2 120.9(3) . . ?
C36 C35 P2 119.0(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 118.9(4) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
C46 C41 C42 120.2(3) . . ?
C46 C41 P2 118.0(2) . . ?
C42 C41 P2 121.2(3) . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.4(3) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C52 C47 C48 117.1(3) . . ?
C52 C47 N4 122.8(3) . . ?
C48 C47 N4 120.0(3) . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.4(3) . . ?
C50 C51 B2B 121.1(4) . . ?
C52 C51 B2B 119.4(4) . . ?
C50 C51 B2 121.1(4) . . ?
C52 C51 B2 119.4(4) . . ?
C47 C52 C51 121.5(3) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
Cl2 C59 Cl3 118.6(8) . . ?
Cl2 C59 H59A 107.7 . . ?
Cl3 C59 H59A 107.7 . . ?
Cl2 C59 H59B 107.7 . . ?
Cl3 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C60 O5 C62 118.0(17) . . ?
O5 C60 C61 108(2) . . ?
O5 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
O5 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
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 . . ?
O5 C62 C63 108.4(18) . . ?
O5 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
O5 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 O6 C66 124(3) . . ?
O6 C64 C65 107(2) . . ?
O6 C64 H64A 110.3 . . ?
C65 C64 H64A 110.3 . . ?
O6 C64 H64B 110.3 . . ?
C65 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 C67 116(3) . . ?
O6 C66 H66A 108.2 . . ?
C67 C66 H66A 108.2 . . ?
O6 C66 H66B 108.2 . . ?
C67 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O7 C70 115.2(18) . . ?
O7 C68 C69 112(2) . . ?
O7 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
O7 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O7 C70 C71 112(2) . . ?
O7 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
O7 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 O8 C74 113.6(18) . . ?
O8 C72 C73 111.7(19) . . ?
O8 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
O8 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O8 C74 C75 107.7(19) . . ?
O8 C74 H74A 110.2 . . ?
C75 C74 H74A 110.2 . . ?
O8 C74 H74B 110.2 . . ?
C75 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O9 C78 119(3) . . ?
O9 C76 C77 108(3) . . ?
O9 C76 H76A 110.1 . . ?
C77 C76 H76A 110.1 . . ?
O9 C76 H76B 110.1 . . ?
C77 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O9 C78 C79 111(3) . . ?
O9 C78 H78A 109.4 . . ?
C79 C78 H78A 109.4 . . ?
O9 C78 H78B 109.4 . . ?
C79 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl5 C80 Cl4 107(4) . . ?
Cl5 C80 H80A 110.4 . . ?
Cl4 C80 H80A 110.4 . . ?
Cl5 C80 H80B 110.4 . . ?
Cl4 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C1 N1 C5 119.6(2) . . ?
C1 N1 Fe1 120.07(19) . . ?
C5 N1 Fe1 120.27(16) . . ?
C10 N2 C6 118.6(2) . . ?
C10 N2 Fe1 121.07(19) . . ?
C6 N2 Fe1 120.31(17) . . ?
C23 N3 P1 119.41(18) . . ?
C23 N3 Fe1 125.69(17) . . ?
P1 N3 Fe1 114.60(12) . . ?
C47 N4 P2 122.17(19) . . ?
C47 N4 Fe1 117.68(19) . . ?
P2 N4 Fe1 117.01(13) . . ?
O2 B1 O1 112.3(5) . . ?
O2 B1 C27 127.2(5) . . ?
O1 B1 C27 120.5(4) . . ?
B1 O1 C29 107.0(5) . . ?
B1 O2 C30 106.6(6) . . ?
O1 C29 C32 109.7(6) . . ?
O1 C29 C31 106.2(6) . . ?
C32 C29 C31 108.8(7) . . ?
O1 C29 C30 102.2(5) . . ?
C32 C29 C30 115.0(7) . . ?
C31 C29 C30 114.4(7) . . ?
O2 C30 C34 106.4(7) . . ?
O2 C30 C33 109.6(7) . . ?
C34 C30 C33 108.6(7) . . ?
O2 C30 C29 101.7(5) . . ?
C34 C30 C29 115.6(7) . . ?
C33 C30 C29 114.5(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1B B1B O2B 113.2(8) . . ?
O1B B1B C27 125.6(7) . . ?
O2B B1B C27 120.9(7) . . ?
B1B O1B C29B 104.6(10) . . ?
B1B O2B C30B 106.5(10) . . ?
O1B C29B C32B 108.9(13) . . ?
O1B C29B C31B 106.0(12) . . ?
C32B C29B C31B 111.5(13) . . ?
O1B C29B C30B 102.2(11) . . ?
C32B C29B C30B 113.2(14) . . ?
C31B C29B C30B 114.3(13) . . ?
O2B C30B C34B 111.4(14) . . ?
O2B C30B C33B 108.0(13) . . ?
C34B C30B C33B 108.1(14) . . ?
O2B C30B C29B 99.8(11) . . ?
C34B C30B C29B 114.7(14) . . ?
C33B C30B C29B 114.5(14) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30B C34B H34D 109.5 . . ?
C30B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C30B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O3 B2 O4 114.8(9) . . ?
O3 B2 C51 126.9(8) . . ?
O4 B2 C51 117.6(6) . . ?
B2 O3 C53 104.6(10) . . ?
B2 O4 C54 106.4(8) . . ?
O3 C53 C55 108.3(12) . . ?
O3 C53 C56 105.3(13) . . ?
C55 C53 C56 113.2(14) . . ?
O3 C53 C54 103.0(10) . . ?
C55 C53 C54 119.0(14) . . ?
C56 C53 C54 106.8(13) . . ?
O4 C54 C58 111.5(10) . . ?
O4 C54 C53 103.0(9) . . ?
C58 C54 C53 116.6(14) . . ?
O4 C54 C57 103.2(12) . . ?
C58 C54 C57 110.7(13) . . ?
C53 C54 C57 110.8(12) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3B B2B O4B 110.9(6) . . ?
O3B B2B C51 121.0(6) . . ?
O4B B2B C51 127.2(5) . . ?
B2B O3B C53B 107.3(7) . . ?
B2B O4B C54B 110.2(6) . . ?
O3B C53B C55B 106.0(9) . . ?
O3B C53B C56B 106.2(8) . . ?
C55B C53B C56B 113.2(11) . . ?
O3B C53B C54B 103.7(7) . . ?
C55B C53B C54B 118.3(10) . . ?
C56B C53B C54B 108.3(9) . . ?
O4B C54B C58B 109.4(8) . . ?
O4B C54B C53B 101.1(7) . . ?
C58B C54B C53B 120.7(11) . . ?
O4B C54B C57B 104.8(9) . . ?
C58B C54B C57B 110.3(10) . . ?
C53B C54B C57B 109.2(8) . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C54B C57B H57D 109.5 . . ?
C54B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C54B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C54B C58B H58D 109.5 . . ?
C54B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C54B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
N3 P1 C11 114.55(12) . . ?
N3 P1 C17 115.08(15) . . ?
C11 P1 C17 108.23(14) . . ?
N3 P1 C1 103.31(12) . . ?
C11 P1 C1 106.10(14) . . ?
C17 P1 C1 109.00(13) . . ?
N4 P2 C35 119.05(13) . . ?
N4 P2 C41 113.23(15) . . ?
C35 P2 C41 108.60(13) . . ?
N4 P2 C10 104.15(12) . . ?
C35 P2 C10 104.29(14) . . ?
C41 P2 C10 106.28(13) . . ?
F1 P3 F4 92.1(2) . . ?
F1 P3 F5 89.29(18) . . ?
F4 P3 F5 89.51(15) . . ?
F1 P3 F3 90.91(18) . . ?
F4 P3 F3 91.08(14) . . ?
F5 P3 F3 179.37(18) . . ?
F1 P3 F2 89.6(2) . . ?
F4 P3 F2 178.2(2) . . ?
F5 P3 F2 89.94(15) . . ?
F3 P3 F2 89.47(14) . . ?
F1 P3 F6 178.19(19) . . ?
F4 P3 F6 89.61(16) . . ?
F5 P3 F6 90.14(15) . . ?
F3 P3 F6 89.64(16) . . ?
F2 P3 F6 88.66(18) . . ?
N3 Fe1 N4 117.45(9) . . ?
N3 Fe1 N2 144.70(9) . . ?
N4 Fe1 N2 81.45(9) . . ?
N3 Fe1 N1 80.30(9) . . ?
N4 Fe1 N1 151.37(10) . . ?
N2 Fe1 N1 72.54(8) . . ?
N3 Fe1 Cl1 102.04(7) . . ?
N4 Fe1 Cl1 101.34(7) . . ?
N2 Fe1 Cl1 102.83(6) . . ?
N1 Fe1 Cl1 96.00(6) . . ?
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
C1 N1 1.343(3) . ?
C1 C2 1.381(4) . ?
C1 P1 1.823(3) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(4) . ?
C5 C6 1.483(3) . ?
C6 N2 1.347(3) . ?
C6 C7 1.392(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.344(3) . ?
C10 P2 1.826(3) . ?
C11 C12 1.379(5) . ?
C11 C16 1.397(4) . ?
C11 P1 1.791(3) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.350(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.378(5) . ?
C17 C18 1.407(5) . ?
C17 P1 1.800(3) . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(4) . ?
C23 C24 1.393(4) . ?
C23 N3 1.429(4) . ?
C24 C25 1.401(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 B1B 1.556(5) . ?
C27 B1 1.556(5) . ?
C28 H28 0.9500 . ?
C35 C40 1.399(4) . ?
C35 C36 1.401(5) . ?
C35 P2 1.798(3) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.382(5) . ?
C41 C42 1.405(4) . ?
C41 P2 1.809(3) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.388(4) . ?
C47 C48 1.403(5) . ?
C47 N4 1.437(4) . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.412(5) . ?
C51 B2B 1.544(6) . ?
C51 B2 1.544(6) . ?
C52 H52 0.9500 . ?
C59 Cl2 1.643(11) . ?
C59 Cl3 1.696(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O5 C60 1.29(2) . ?
O5 C62 1.42(2) . ?
C60 C61 1.518(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.517(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O6 C64 1.28(2) . ?
O6 C66 1.41(3) . ?
C64 C65 1.531(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.502(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O7 C68 1.27(2) . ?
O7 C70 1.43(2) . ?
C68 C69 1.507(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.504(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O8 C72 1.26(2) . ?
O8 C74 1.46(2) . ?
C72 C73 1.518(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.517(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O9 C76 1.27(2) . ?
O9 C78 1.43(3) . ?
C76 C77 1.529(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.518(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 Cl5 1.51(8) . ?
C80 Cl4 1.690(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
N1 Fe1 2.152(2) . ?
N2 Fe1 2.152(2) . ?
N3 P1 1.604(2) . ?
N3 Fe1 2.102(2) . ?
N4 P2 1.604(2) . ?
N4 Fe1 2.105(2) . ?
B1 O2 1.363(7) . ?
B1 O1 1.388(7) . ?
O1 C29 1.453(7) . ?
O2 C30 1.488(8) . ?
C29 C32 1.515(10) . ?
C29 C31 1.527(11) . ?
C29 C30 1.542(10) . ?
C30 C34 1.524(10) . ?
C30 C33 1.531(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B1B O1B 1.355(12) . ?
B1B O2B 1.379(12) . ?
O1B C29B 1.472(14) . ?
O2B C30B 1.484(14) . ?
C29B C32B 1.497(16) . ?
C29B C31B 1.520(16) . ?
C29B C30B 1.542(15) . ?
C30B C34B 1.517(17) . ?
C30B C33B 1.526(16) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
B2 O3 1.341(13) . ?
B2 O4 1.399(10) . ?
O3 C53 1.468(13) . ?
O4 C54 1.424(12) . ?
C53 C55 1.521(14) . ?
C53 C56 1.541(15) . ?
C53 C54 1.557(16) . ?
C54 C58 1.480(14) . ?
C54 C57 1.609(18) . ?
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 . ?
B2B O3B 1.370(10) . ?
B2B O4B 1.376(8) . ?
O3B C53B 1.467(9) . ?
O4B C54B 1.435(9) . ?
C53B C55B 1.530(12) . ?
C53B C56B 1.544(11) . ?
C53B C54B 1.551(13) . ?
C54B C58B 1.455(12) . ?
C54B C57B 1.603(15) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
F1 P3 1.572(3) . ?
F2 P3 1.593(3) . ?
F3 P3 1.590(2) . ?
F4 P3 1.583(3) . ?
F5 P3 1.590(2) . ?
F6 P3 1.599(3) . ?
Cl1 Fe1 2.3723(8) . ?
