#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:05:18 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707871.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_7707871
loop_
_publ_author_name
'Sun, Chen'
'Oswald, Victoria F.'
'Hill, Ethan A.'
'Ziller, Joseph W.'
'Borovik, A. S.'
_publ_section_title
;
 Investigation of iron-ammine and amido complexes within a
 C₃-symmetrical phosphinic amido tripodal ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11197
_journal_page_last               11205
_journal_paper_doi               10.1039/d1dt01032h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C62 H85 Cl4 Fe K N7 O9 P3'
_chemical_formula_weight         1402.03
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.9506(7)
_cell_angle_beta                 98.9294(7)
_cell_angle_gamma                118.7866(7)
_cell_formula_units_Z            2
_cell_length_a                   14.6635(7)
_cell_length_b                   14.8610(7)
_cell_length_c                   18.8343(9)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.32
_cell_volume                     3360.0(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0177
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.157
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, pentane'
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0365
_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)+(0.0430P)²+3.1983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13000
_reflns_number_total             14722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01032h2.cif
_cod_data_source_block           asb550
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707868--7707872.cif.
;
_cod_original_cell_volume        3359.9(3)
_cod_database_code               7707871
_shelx_shelxl_version_number     2014/7
_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   0.805
_shelx_estimated_absorpt_t_max   0.904
_exptl_absorpt_special_details
; 
 Reflections not merged 
   40636 Corrected reflections written to file asb550s.hkl 
 Estimated minimum and maximum transmission:  0.7193  0.8015 
 The ratio (0.8974) of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.1500 
 Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72439(2) 0.40069(2) 0.12998(2) 0.01153(6) Uani 1 1 d . . . . .
P1 P 0.71070(3) 0.18853(3) 0.17135(2) 0.01407(9) Uani 1 1 d . . . . .
P2 P 0.96259(3) 0.62429(3) 0.16246(2) 0.01509(9) Uani 1 1 d . . . . .
P3 P 0.54021(3) 0.44634(3) 0.18001(2) 0.01355(9) Uani 1 1 d . . . . .
O1 O 0.77782(10) 0.26113(10) 0.25116(7) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.95949(10) 0.66742(10) 0.24049(7) 0.0219(3) Uani 1 1 d . . . . .
O3 O 0.58495(10) 0.45052(10) 0.25853(7) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.66104(11) 0.33743(11) 0.00401(8) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.84672(11) 0.52805(11) 0.10325(8) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.71320(11) 0.25015(11) 0.10984(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.57465(11) 0.39172(11) 0.11482(8) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.79015(13) 0.46781(13) 0.25130(8) 0.0170(3) Uani 1 1 d . . . . .
H5A H 0.806(2) 0.426(2) 0.2686(16) 0.051(8) Uiso 1 1 d . . . . .
H5B H 0.844(2) 0.529(2) 0.2630(14) 0.035(7) Uiso 1 1 d . . . . .
H5C H 0.745(2) 0.4739(19) 0.2666(14) 0.029(6) Uiso 1 1 d . . . . .
C1 C 0.71943(15) 0.42867(14) -0.02377(10) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.6861 0.4730 -0.0199 0.022 Uiso 1 1 calc R U . . .
H1B H 0.7129 0.4004 -0.0779 0.022 Uiso 1 1 calc R U . . .
C2 C 0.83901(14) 0.49916(14) 0.02225(10) 0.0174(3) Uani 1 1 d . . . . .
H2A H 0.8759 0.4591 0.0117 0.021 Uiso 1 1 calc R U . . .
H2B H 0.8752 0.5658 0.0081 0.021 Uiso 1 1 calc R U . . .
C3 C 0.68377(14) 0.25207(14) -0.02105(10) 0.0177(3) Uani 1 1 d . . . . .
H3A H 0.7612 0.2857 -0.0197 0.021 Uiso 1 1 calc R U . . .
H3B H 0.6383 0.2066 -0.0741 0.021 Uiso 1 1 calc R U . . .
C4 C 0.65986(14) 0.18125(13) 0.02965(10) 0.0171(3) Uani 1 1 d . . . . .
H4A H 0.5802 0.1359 0.0205 0.021 Uiso 1 1 calc R U . . .
H4B H 0.6871 0.1323 0.0175 0.021 Uiso 1 1 calc R U . . .
C5 C 0.54385(14) 0.29468(14) -0.01659(10) 0.0181(3) Uani 1 1 d . . . . .
H5D H 0.5044 0.2210 -0.0124 0.022 Uiso 1 1 calc R U . . .
H5E H 0.5177 0.2891 -0.0700 0.022 Uiso 1 1 calc R U . . .
C6 C 0.51980(14) 0.36846(14) 0.03536(10) 0.0176(3) Uani 1 1 d . . . . .
H6A H 0.5460 0.4371 0.0236 0.021 Uiso 1 1 calc R U . . .
H6B H 0.4402 0.3326 0.0270 0.021 Uiso 1 1 calc R U . . .
C7 C 1.02127(13) 0.73576(14) 0.12411(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 1.01569(14) 0.82645(14) 0.15464(11) 0.0211(4) Uani 1 1 d . . . . .
H8 H 0.9867 0.8302 0.1961 0.025 Uiso 1 1 calc R U . . .
C9 C 1.05235(15) 0.91114(15) 0.12461(12) 0.0262(4) Uani 1 1 d . . . . .
H9 H 1.0496 0.9731 0.1465 0.031 Uiso 1 1 calc R U . . .
C10 C 1.09267(15) 0.90609(16) 0.06338(12) 0.0266(4) Uani 1 1 d . . . . .
H10 H 1.1166 0.9639 0.0427 0.032 Uiso 1 1 calc R U . . .
C11 C 1.09823(15) 0.81640(16) 0.03201(11) 0.0244(4) Uani 1 1 d . . . . .
H11 H 1.1255 0.8124 -0.0103 0.029 Uiso 1 1 calc R U . . .
C12 C 1.06369(14) 0.73232(15) 0.06284(11) 0.0208(4) Uani 1 1 d . . . . .
H12 H 1.0690 0.6717 0.0419 0.025 Uiso 1 1 calc R U . . .
C13 C 1.05730(14) 0.57789(14) 0.16950(10) 0.0172(3) Uani 1 1 d . . . . .
C14 C 1.16948(15) 0.64980(15) 0.20260(11) 0.0237(4) Uani 1 1 d . . . . .
H14 H 1.1992 0.7258 0.2168 0.028 Uiso 1 1 calc R U . . .
C15 C 1.23804(16) 0.61143(17) 0.21491(11) 0.0265(4) Uani 1 1 d . . . . .
H15 H 1.3142 0.6613 0.2376 0.032 Uiso 1 1 calc R U . . .
C16 C 1.19599(16) 0.50085(17) 0.19424(11) 0.0259(4) Uani 1 1 d . . . . .
H16 H 1.2430 0.4748 0.2032 0.031 Uiso 1 1 calc R U . . .
C17 C 1.08501(17) 0.42833(16) 0.16051(12) 0.0273(4) Uani 1 1 d . . . . .
H17 H 1.0560 0.3524 0.1458 0.033 Uiso 1 1 calc R U . . .
C18 C 1.01612(15) 0.46650(15) 0.14816(11) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.9401 0.4163 0.1249 0.026 Uiso 1 1 calc R U . . .
C19 C 0.75539(14) 0.09562(14) 0.14069(10) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.86130(15) 0.12689(15) 0.17778(11) 0.0205(4) Uani 1 1 d . . . . .
H20 H 0.9045 0.1909 0.2207 0.025 Uiso 1 1 calc R U . . .
C21 C 0.90386(15) 0.06480(16) 0.15212(12) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.9759 0.0865 0.1778 0.029 Uiso 1 1 calc R U . . .
C22 C 0.84163(15) -0.02860(15) 0.08916(11) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.8714 -0.0701 0.0713 0.027 Uiso 1 1 calc R U . . .
C23 C 0.73603(15) -0.06108(14) 0.05242(11) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.6931 -0.1251 0.0095 0.025 Uiso 1 1 calc R U . . .
C24 C 0.69290(14) 0.00001(14) 0.07838(11) 0.0189(3) Uani 1 1 d . . . . .
H24 H 0.6200 -0.0234 0.0535 0.023 Uiso 1 1 calc R U . . .
C25 C 0.57004(13) 0.10046(13) 0.16987(9) 0.0156(3) Uani 1 1 d . . . . .
C26 C 0.53989(14) 0.01286(14) 0.19740(10) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.5917 -0.0055 0.2130 0.022 Uiso 1 1 calc R U . . .
C27 C 0.43457(15) -0.04760(14) 0.20206(10) 0.0196(4) Uani 1 1 d . . . . .
H27 H 0.4152 -0.1062 0.2216 0.024 Uiso 1 1 calc R U . . .
C28 C 0.35812(15) -0.02259(15) 0.17828(10) 0.0208(4) Uani 1 1 d . . . . .
H28 H 0.2860 -0.0645 0.1809 0.025 Uiso 1 1 calc R U . . .
C29 C 0.38692(15) 0.06383(15) 0.15065(11) 0.0211(4) Uani 1 1 d . . . . .
H29 H 0.3343 0.0809 0.1343 0.025 Uiso 1 1 calc R U . . .
C30 C 0.49263(14) 0.12580(14) 0.14676(10) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.5120 0.1854 0.1283 0.023 Uiso 1 1 calc R U . . .
C31 C 0.39194(14) 0.37092(14) 0.15391(10) 0.0165(3) Uani 1 1 d . . . . .
C32 C 0.34037(15) 0.29583(15) 0.19010(11) 0.0217(4) Uani 1 1 d . . . . .
H32 H 0.3823 0.2929 0.2324 0.026 Uiso 1 1 calc R U . . .
C33 C 0.22780(16) 0.22516(16) 0.16454(12) 0.0279(4) Uani 1 1 d . . . . .
H33 H 0.1933 0.1748 0.1899 0.033 Uiso 1 1 calc R U . . .
C34 C 0.16556(15) 0.22754(16) 0.10241(12) 0.0259(4) Uani 1 1 d . . . . .
H34 H 0.0889 0.1778 0.0845 0.031 Uiso 1 1 calc R U . . .
C35 C 0.21527(15) 0.30247(16) 0.06661(11) 0.0244(4) Uani 1 1 d . . . . .
H35 H 0.1728 0.3049 0.0244 0.029 Uiso 1 1 calc R U . . .
C36 C 0.32774(15) 0.37441(15) 0.09255(11) 0.0210(4) Uani 1 1 d . . . . .
H36 H 0.3614 0.4266 0.0683 0.025 Uiso 1 1 calc R U . . .
C37 C 0.58313(14) 0.58405(13) 0.18092(10) 0.0161(3) Uani 1 1 d . . . . .
C38 C 0.54529(15) 0.64311(15) 0.22029(10) 0.0205(4) Uani 1 1 d . . . . .
H38 H 0.4890 0.6084 0.2422 0.025 Uiso 1 1 calc R U . . .
C39 C 0.58938(16) 0.75215(15) 0.22760(11) 0.0242(4) Uani 1 1 d . . . . .
H39 H 0.5638 0.7917 0.2551 0.029 Uiso 1 1 calc R U . . .
C40 C 0.67056(16) 0.80341(15) 0.19496(11) 0.0234(4) Uani 1 1 d . . . . .
H40 H 0.7003 0.8778 0.1998 0.028 Uiso 1 1 calc R U . . .
C41 C 0.70810(15) 0.74549(15) 0.15526(11) 0.0221(4) Uani 1 1 d . . . . .
H41 H 0.7632 0.7802 0.1324 0.027 Uiso 1 1 calc R U . . .
C42 C 0.66547(14) 0.63685(14) 0.14867(10) 0.0187(3) Uani 1 1 d . . . . .
H42 H 0.6925 0.5982 0.1220 0.022 Uiso 1 1 calc R U . . .
K1 K 0.26921(3) 0.10785(3) 0.53348(2) 0.01886(8) Uani 1 1 d . . . . .
O4 O 0.13627(12) 0.02442(13) 0.62348(9) 0.0345(3) Uani 1 1 d . . . . .
O5 O 0.15210(11) 0.20383(12) 0.58389(8) 0.0281(3) Uani 1 1 d . . . . .
O6 O 0.43488(12) 0.06309(12) 0.56945(8) 0.0299(3) Uani 1 1 d . . . . .
O7 O 0.48992(11) 0.28055(12) 0.59340(8) 0.0284(3) Uani 1 1 d . . . . .
O8 O 0.17142(11) -0.07324(11) 0.39958(8) 0.0254(3) Uani 1 1 d . . . . .
O9 O 0.26867(11) 0.13603(11) 0.39066(7) 0.0262(3) Uani 1 1 d . . . . .
N6 N 0.20788(15) -0.10939(14) 0.54569(10) 0.0322(4) Uani 1 1 d . . . . .
N7 N 0.32890(14) 0.32140(13) 0.51858(10) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.1662(3) -0.1212(2) 0.61170(15) 0.0505(7) Uani 1 1 d . . . . .
H43A H 0.2287 -0.0776 0.6586 0.061 Uiso 1 1 calc R U . . .
H43B H 0.1311 -0.1982 0.6093 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0859(2) -0.0869(2) 0.61716(16) 0.0498(7) Uani 1 1 d . . . . .
H44A H 0.0217 -0.1312 0.5713 0.060 Uiso 1 1 calc R U . . .
H44B H 0.0607 -0.0984 0.6622 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0670(2) 0.0638(2) 0.63641(15) 0.0458(6) Uani 1 1 d . . . . .
H45A H 0.0424 0.0478 0.6809 0.055 Uiso 1 1 calc R U . . .
H45B H 0.0017 0.0264 0.5916 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1252(2) 0.1822(2) 0.65043(12) 0.0393(6) Uani 1 1 d . . . . .
H46A H 0.0784 0.2098 0.6635 0.047 Uiso 1 1 calc R U . . .
H46B H 0.1925 0.2196 0.6937 0.047 Uiso 1 1 calc R U . . .
C47 C 0.20350(19) 0.31757(18) 0.59538(14) 0.0382(5) Uani 1 1 d . . . . .
H47A H 0.2662 0.3588 0.6422 0.046 Uiso 1 1 calc R U . . .
H47B H 0.1512 0.3405 0.6016 0.046 Uiso 1 1 calc R U . . .
C48 C 0.24174(19) 0.34112(18) 0.52871(15) 0.0374(5) Uani 1 1 d . . . . .
H48A H 0.1788 0.2958 0.4821 0.045 Uiso 1 1 calc R U . . .
H48B H 0.2683 0.4181 0.5342 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3022(2) -0.12135(19) 0.55515(15) 0.0454(6) Uani 1 1 d . . . . .
H49A H 0.3105 -0.1439 0.5045 0.054 Uiso 1 1 calc R U . . .
H49B H 0.2883 -0.1797 0.5776 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4068(2) -0.01876(19) 0.60493(14) 0.0387(5) Uani 1 1 d . . . . .
H50A H 0.3981 0.0068 0.6548 0.046 Uiso 1 1 calc R U . . .
H50B H 0.4660 -0.0335 0.6137 0.046 Uiso 1 1 calc R U . . .
C51 C 0.54022(17) 0.1551(2) 0.61071(13) 0.0350(5) Uani 1 1 d . . . . .
H51A H 0.5956 0.1358 0.6068 0.042 Uiso 1 1 calc R U . . .
H51B H 0.5449 0.1782 0.6650 0.042 Uiso 1 1 calc R U . . .
C52 C 0.56288(18) 0.2463(2) 0.57997(14) 0.0366(5) Uani 1 1 d . . . . .
H52A H 0.6391 0.3075 0.6053 0.044 Uiso 1 1 calc R U . . .
H52B H 0.5528 0.2219 0.5247 0.044 Uiso 1 1 calc R U . . .
C53 C 0.52153(17) 0.38120(17) 0.58030(13) 0.0335(5) Uani 1 1 d . . . . .
H53A H 0.5378 0.3784 0.5311 0.040 Uiso 1 1 calc R U . . .
H53B H 0.5883 0.4407 0.6209 0.040 Uiso 1 1 calc R U . . .
C54 C 0.43127(17) 0.40328(16) 0.57919(13) 0.0316(5) Uani 1 1 d . . . . .
H54A H 0.4165 0.4068 0.6289 0.038 Uiso 1 1 calc R U . . .
H54B H 0.4563 0.4752 0.5729 0.038 Uiso 1 1 calc R U . . .
C55 C 0.12120(19) -0.19072(17) 0.47523(13) 0.0373(5) Uani 1 1 d . . . . .
H55A H 0.0552 -0.1874 0.4743 0.045 Uiso 1 1 calc R U . . .
H55B H 0.1029 -0.2639 0.4760 0.045 Uiso 1 1 calc R U . . .
C56 C 0.15035(19) -0.17631(16) 0.40370(13) 0.0340(5) Uani 1 1 d . . . . .
H56A H 0.2158 -0.1802 0.4034 0.041 Uiso 1 1 calc R U . . .
H56B H 0.0896 -0.2352 0.3589 0.041 Uiso 1 1 calc R U . . .
C57 C 0.21818(18) -0.04755(18) 0.34037(11) 0.0304(4) Uani 1 1 d . . . . .
H57A H 0.1791 -0.1122 0.2940 0.036 Uiso 1 1 calc R U . . .
H57B H 0.2955 -0.0257 0.3559 0.036 Uiso 1 1 calc R U . . .
C58 C 0.21033(17) 0.04299(17) 0.32413(11) 0.0281(4) Uani 1 1 d . . . . .
H58A H 0.2413 0.0604 0.2822 0.034 Uiso 1 1 calc R U . . .
H58B H 0.1329 0.0209 0.3083 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2589(2) 0.22266(18) 0.37919(12) 0.0353(5) Uani 1 1 d . . . . .
H59A H 0.1847 0.2069 0.3778 0.042 Uiso 1 1 calc R U . . .
H59B H 0.2708 0.2313 0.3301 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3426(2) 0.32569(17) 0.44345(13) 0.0358(5) Uani 1 1 d . . . . .
H60A H 0.4161 0.3406 0.4437 0.043 Uiso 1 1 calc R U . . .
H60B H 0.3382 0.3868 0.4340 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49999(5) 0.21824(5) 0.35973(3) 0.03943(13) Uani 1 1 d . . . . .
Cl2 Cl 0.72828(5) 0.38614(4) 0.43372(4) 0.04692(16) Uani 1 1 d . . . . .
C61 C 0.62559(19) 0.3047(2) 0.34591(13) 0.0343(5) Uani 1 1 d . . . . .
H61A H 0.6470 0.2605 0.3142 0.041 Uiso 1 1 calc R U . . .
H61B H 0.6174 0.3518 0.3186 0.041 Uiso 1 1 calc R U . . .
Cl3 Cl 1.10539(6) 0.36674(7) 0.34621(5) 0.0707(2) Uani 1 1 d . . . . .
Cl4A Cl 1.02811(15) 0.49303(15) 0.42110(8) 0.0879(5) Uani 0.58 1 d . . P A 1
Cl4B Cl 1.0795(2) 0.54893(17) 0.36226(15) 0.0804(6) Uani 0.42 1 d . . P B 2
C62B C 1.0164(8) 0.4212(8) 0.3692(6) 0.060(2) Uiso 0.35 1 d . . P B 2
H62A H 0.9423 0.3747 0.3327 0.072 Uiso 0.35 1 calc R U P B 2
H62B H 1.0107 0.4239 0.4212 0.072 Uiso 0.35 1 calc R U P B 2
C62 C 1.0313(3) 0.4292(3) 0.3320(2) 0.0366(8) Uiso 0.65 1 d . . P A 1
H62C H 0.9561 0.3741 0.2989 0.044 Uiso 0.65 1 calc R U P A 1
H62D H 1.0663 0.4837 0.3067 0.044 Uiso 0.65 1 calc R U P A 1
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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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
N4 Fe1 N3 115.17(5) . . ?
N4 Fe1 N2 115.67(6) . . ?
N3 Fe1 N2 120.30(6) . . ?
N4 Fe1 N5 100.77(6) . . ?
N3 Fe1 N5 101.31(6) . . ?
N2 Fe1 N5 97.95(6) . . ?
N4 Fe1 N1 79.92(5) . . ?
N3 Fe1 N1 80.26(5) . . ?
N2 Fe1 N1 79.83(5) . . ?
N5 Fe1 N1 177.74(6) . . ?
O1 P1 N3 115.22(7) . . ?
O1 P1 C19 109.36(8) . . ?
N3 P1 C19 108.56(8) . . ?
O1 P1 C25 109.07(8) . . ?
N3 P1 C25 109.61(8) . . ?
C19 P1 C25 104.48(8) . . ?
O2 P2 N2 115.19(7) . . ?
O2 P2 C7 108.81(8) . . ?
N2 P2 C7 108.92(8) . . ?
O2 P2 C13 108.80(8) . . ?
N2 P2 C13 109.39(8) . . ?
C7 P2 C13 105.28(8) . . ?
O3 P3 N4 115.01(7) . . ?
O3 P3 C31 109.38(8) . . ?
N4 P3 C31 107.97(8) . . ?
O3 P3 C37 108.64(7) . . ?
N4 P3 C37 109.36(8) . . ?
C31 P3 C37 106.11(8) . . ?
C5 N1 C3 111.90(13) . . ?
C5 N1 C1 111.63(13) . . ?
C3 N1 C1 111.71(13) . . ?
C5 N1 Fe1 107.45(10) . . ?
C3 N1 Fe1 106.52(10) . . ?
C1 N1 Fe1 107.29(10) . . ?
C2 N2 P2 117.93(11) . . ?
C2 N2 Fe1 112.70(10) . . ?
P2 N2 Fe1 124.90(8) . . ?
C4 N3 P1 116.41(11) . . ?
C4 N3 Fe1 112.82(10) . . ?
P1 N3 Fe1 125.90(8) . . ?
C6 N4 P3 117.91(11) . . ?
C6 N4 Fe1 113.18(10) . . ?
P3 N4 Fe1 125.19(8) . . ?
N1 C1 C2 110.70(14) . . ?
N2 C2 C1 108.64(14) . . ?
N1 C3 C4 110.91(14) . . ?
N3 C4 C3 109.69(13) . . ?
N1 C5 C6 110.62(14) . . ?
N4 C6 C5 109.45(14) . . ?
C12 C7 C8 118.49(17) . . ?
C12 C7 P2 123.94(13) . . ?
C8 C7 P2 117.39(14) . . ?
C9 C8 C7 120.33(18) . . ?
C10 C9 C8 120.63(18) . . ?
C9 C10 C11 119.85(18) . . ?
C10 C11 C12 119.76(18) . . ?
C11 C12 C7 120.91(17) . . ?
C14 C13 C18 118.38(17) . . ?
C14 C13 P2 122.10(14) . . ?
C18 C13 P2 119.20(13) . . ?
C15 C14 C13 120.71(18) . . ?
C16 C15 C14 120.30(18) . . ?
C15 C16 C17 119.75(18) . . ?
C16 C17 C18 120.08(18) . . ?
C17 C18 C13 120.77(17) . . ?
C20 C19 C24 118.59(16) . . ?
C20 C19 P1 117.65(13) . . ?
C24 C19 P1 123.54(13) . . ?
C21 C20 C19 120.35(17) . . ?
C22 C21 C20 120.36(17) . . ?
C23 C22 C21 119.80(17) . . ?
C22 C23 C24 119.99(17) . . ?
C23 C24 C19 120.89(16) . . ?
C30 C25 C26 118.87(16) . . ?
C30 C25 P1 119.62(13) . . ?
C26 C25 P1 121.30(13) . . ?
C27 C26 C25 120.53(16) . . ?
C28 C27 C26 120.18(17) . . ?
C27 C28 C29 119.83(17) . . ?
C28 C29 C30 120.41(17) . . ?
C29 C30 C25 120.18(16) . . ?
C32 C31 C36 118.50(16) . . ?
C32 C31 P3 118.20(13) . . ?
C36 C31 P3 122.72(13) . . ?
C33 C32 C31 120.28(17) . . ?
C34 C33 C32 120.58(18) . . ?
C35 C34 C33 119.82(18) . . ?
C34 C35 C36 119.87(18) . . ?
C35 C36 C31 120.91(17) . . ?
C42 C37 C38 118.52(16) . . ?
C42 C37 P3 119.06(13) . . ?
C38 C37 P3 122.02(13) . . ?
C39 C38 C37 120.57(17) . . ?
C40 C39 C38 120.34(17) . . ?
C41 C40 C39 119.61(17) . . ?
C40 C41 C42 120.34(17) . . ?
C41 C42 C37 120.60(17) . . ?
O4 K1 O9 143.91(5) . . ?
O4 K1 O7 123.52(5) . . ?
O9 K1 O7 89.60(4) . . ?
O4 K1 O8 101.80(5) . . ?
O9 K1 O8 59.22(4) . . ?
O7 K1 O8 128.11(4) . . ?
O4 K1 O6 104.38(5) . . ?
O9 K1 O6 104.76(4) . . ?
O7 K1 O6 60.21(4) . . ?
O8 K1 O6 87.01(4) . . ?
O4 K1 O5 60.05(5) . . ?
O9 K1 O5 101.46(4) . . ?
O7 K1 O5 103.86(4) . . ?
O8 K1 O5 121.22(4) . . ?
O6 K1 O5 148.85(4) . . ?
O4 K1 N7 120.05(5) . . ?
O9 K1 N7 60.52(4) . . ?
O7 K1 N7 61.11(5) . . ?
O8 K1 N7 118.51(5) . . ?
O6 K1 N7 119.21(5) . . ?
O5 K1 N7 61.41(5) . . ?
O4 K1 N6 60.59(5) . . ?
O9 K1 N6 118.52(5) . . ?
O7 K1 N6 119.29(5) . . ?
O8 K1 N6 60.53(5) . . ?
O6 K1 N6 60.93(5) . . ?
O5 K1 N6 119.03(5) . . ?
N7 K1 N6 179.04(5) . . ?
C44 O4 C45 111.54(19) . . ?
C44 O4 K1 120.45(14) . . ?
C45 O4 K1 117.11(13) . . ?
C46 O5 C47 109.81(17) . . ?
C46 O5 K1 111.58(12) . . ?
C47 O5 K1 115.37(12) . . ?
C51 O6 C50 110.45(16) . . ?
C51 O6 K1 115.42(12) . . ?
C50 O6 K1 113.42(13) . . ?
C52 O7 C53 111.66(16) . . ?
C52 O7 K1 112.42(13) . . ?
C53 O7 K1 119.42(12) . . ?
C57 O8 C56 111.39(16) . . ?
C57 O8 K1 112.69(11) . . ?
C56 O8 K1 120.43(11) . . ?
C59 O9 C58 111.42(15) . . ?
C59 O9 K1 117.41(12) . . ?
C58 O9 K1 119.16(11) . . ?
C49 N6 C55 110.82(18) . . ?
C49 N6 C43 109.60(19) . . ?
C55 N6 C43 110.0(2) . . ?
C49 N6 K1 110.77(14) . . ?
C55 N6 K1 106.84(12) . . ?
C43 N6 K1 108.76(14) . . ?
C60 N7 C48 108.86(18) . . ?
C60 N7 C54 110.69(17) . . ?
C48 N7 C54 110.01(17) . . ?
C60 N7 K1 111.34(12) . . ?
C48 N7 K1 108.78(12) . . ?
C54 N7 K1 107.13(12) . . ?
N6 C43 C44 114.5(2) . . ?
O4 C44 C43 109.3(2) . . ?
O4 C45 C46 110.48(19) . . ?
O5 C46 C45 109.26(19) . . ?
O5 C47 C48 109.48(17) . . ?
N7 C48 C47 114.78(19) . . ?
N6 C49 C50 113.18(19) . . ?
O6 C50 C49 109.94(18) . . ?
O6 C51 C52 110.24(17) . . ?
O7 C52 C51 108.84(17) . . ?
O7 C53 C54 110.03(16) . . ?
N7 C54 C53 114.07(17) . . ?
N6 C55 C56 114.28(19) . . ?
O8 C56 C55 109.52(17) . . ?
O8 C57 C58 109.28(16) . . ?
O9 C58 C57 109.33(16) . . ?
O9 C59 C60 108.89(17) . . ?
N7 C60 C59 113.65(17) . . ?
Cl2 C61 Cl1 110.80(12) . . ?
Cl4B C62B Cl3 105.5(5) . . ?
Cl3 C62 Cl4A 109.0(2) . . ?
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 N4 2.1044(14) . ?
Fe1 N3 2.1099(14) . ?
Fe1 N2 2.1116(14) . ?
Fe1 N5 2.1428(15) . ?
Fe1 N1 2.2196(14) . ?
P1 O1 1.4963(13) . ?
P1 N3 1.6129(15) . ?
P1 C19 1.8242(17) . ?
P1 C25 1.8264(17) . ?
P2 O2 1.4937(13) . ?
P2 N2 1.6084(14) . ?
P2 C7 1.8226(18) . ?
P2 C13 1.8235(18) . ?
P3 O3 1.4976(13) . ?
P3 N4 1.6111(14) . ?
P3 C31 1.8216(17) . ?
P3 C37 1.8239(17) . ?
N1 C5 1.465(2) . ?
N1 C3 1.467(2) . ?
N1 C1 1.470(2) . ?
N2 C2 1.467(2) . ?
N3 C4 1.471(2) . ?
N4 C6 1.466(2) . ?
C1 C2 1.519(2) . ?
C3 C4 1.519(2) . ?
C5 C6 1.523(2) . ?
C7 C12 1.397(3) . ?
C7 C8 1.398(2) . ?
C8 C9 1.389(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.392(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.397(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.389(3) . ?
C19 C20 1.396(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.392(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.389(2) . ?
C25 C30 1.395(2) . ?
C25 C26 1.398(2) . ?
C26 C27 1.392(2) . ?
C27 C28 1.382(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.394(2) . ?
C31 C32 1.394(2) . ?
C31 C36 1.399(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.392(3) . ?
C37 C42 1.398(2) . ?
C37 C38 1.398(2) . ?
C38 C39 1.391(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.390(2) . ?
K1 O4 2.7892(15) . ?
K1 O9 2.8062(14) . ?
K1 O7 2.8287(14) . ?
K1 O8 2.8299(13) . ?
K1 O6 2.8345(14) . ?
K1 O5 2.8619(14) . ?
K1 N7 2.9473(17) . ?
K1 N6 2.9765(18) . ?
O4 C44 1.418(3) . ?
O4 C45 1.423(3) . ?
O5 C46 1.424(3) . ?
O5 C47 1.429(3) . ?
O6 C51 1.418(3) . ?
O6 C50 1.427(3) . ?
O7 C52 1.422(3) . ?
O7 C53 1.426(3) . ?
O8 C57 1.422(3) . ?
O8 C56 1.431(2) . ?
O9 C59 1.417(3) . ?
O9 C58 1.423(2) . ?
N6 C49 1.466(3) . ?
N6 C55 1.473(3) . ?
N6 C43 1.474(3) . ?
N7 C60 1.470(3) . ?
N7 C48 1.473(3) . ?
N7 C54 1.473(3) . ?
C43 C44 1.501(4) . ?
C45 C46 1.478(4) . ?
C47 C48 1.492(4) . ?
C49 C50 1.505(3) . ?
C51 C52 1.495(3) . ?
C53 C54 1.507(3) . ?
C55 C56 1.501(3) . ?
C57 C58 1.492(3) . ?
C59 C60 1.509(3) . ?
Cl1 C61 1.766(2) . ?
Cl2 C61 1.764(3) . ?
Cl3 C62 1.760(4) . ?
Cl3 C62B 1.896(9) . ?
Cl4A C62 1.768(4) . ?
Cl4B C62B 1.710(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O1 0.86(3) 2.23(3) 2.988(2) 148(3) .
N5 H5B O2 0.82(3) 2.12(3) 2.884(2) 155(2) .
N5 H5C O3 0.80(3) 2.17(3) 2.922(2) 156(2) .
