#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:46:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707435.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_7707435
loop_
_publ_author_name
'Lee, Justin L.'
'Oswald, Victoria F.'
'Biswas, Saborni'
'Hill, Ethan A.'
'Ziller, Joseph W.'
'Hendrich, Michael P.'
'Borovik, A. S.'
_publ_section_title
;
 Stepwise assembly of heterobimetallic complexes: synthesis, structure,
 and physical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8111
_journal_page_last               8119
_journal_paper_doi               10.1039/d1dt01021b
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C52 H64 F3 Fe N7 Ni O7 P3 S'
_chemical_formula_weight         1195.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3910(9)
_cell_length_b                   17.3399(8)
_cell_length_c                   29.1742(13)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.34
_cell_volume                     10821.2(8)
_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      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1046
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            152061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         1.396
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             4984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane, methylene chloride'
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.245(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         27950
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+8.3974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                21063
_reflns_number_total             27950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01021b2.cif
_cod_data_source_block           asb621
_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 7707432--7707435.cif.
;
_cod_database_code               7707435
_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   0.818
_shelx_estimated_absorpt_t_max   0.933
_exptl_absorpt_special_details
; 
Reflections not merged 
156938 Corrected reflections written to file asb621s.hkl 
Estimated minimum and maximum transmission:  0.6779  0.7458 
The ratio(0.9090) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Ni1 Ni 0.94352(3) 0.91215(4) 1.21014(2) 0.01027(15) Uani 1 1 d . . . . .
Fe1 Fe 0.89305(3) 0.96808(4) 1.10356(3) 0.01002(15) Uani 1 1 d . . . . .
P1 P 0.95095(6) 1.14305(8) 1.09757(5) 0.0132(3) Uani 1 1 d . . . . .
P2 P 0.96200(7) 0.80582(8) 1.11161(5) 0.0164(3) Uani 1 1 d . . . . .
P3 P 0.79060(6) 0.92978(8) 1.17929(5) 0.0116(3) Uani 1 1 d . . . . .
O1 O 0.93894(17) 0.9857(2) 1.15803(13) 0.0138(8) Uani 1 1 d D . . . .
H1 H 0.942(3) 1.0327(9) 1.1660(18) 0.014(16) Uiso 1 1 d D . . . .
O2 O 0.96307(18) 1.1363(2) 1.14802(13) 0.0176(9) Uani 1 1 d . . . . .
O3 O 0.96099(18) 0.8268(2) 1.16136(13) 0.0156(8) Uani 1 1 d . . . . .
O4 O 0.84573(16) 0.9030(2) 1.20674(13) 0.0123(8) Uani 1 1 d . . . . .
N1 N 0.8422(2) 0.9584(2) 1.03718(15) 0.0135(10) Uani 1 1 d . . . . .
N2 N 0.9106(2) 1.0720(3) 1.07571(15) 0.0131(10) Uani 1 1 d . . . . .
N3 N 0.9298(2) 0.8701(3) 1.07906(16) 0.0168(10) Uani 1 1 d . . . . .
N4 N 0.8066(2) 0.9468(3) 1.12596(16) 0.0143(10) Uani 1 1 d . . . . .
N5 N 1.0419(2) 0.9214(3) 1.22303(16) 0.0152(10) Uani 1 1 d . . . . .
N6 N 0.9468(2) 0.8271(3) 1.26173(17) 0.0180(11) Uani 1 1 d . . . . .
N7 N 0.9392(2) 0.9904(3) 1.26728(17) 0.0188(11) Uani 1 1 d . . . . .
C1 C 0.8858(3) 1.0881(3) 1.02932(19) 0.0159(12) Uani 1 1 d . . . . .
H1A H 0.9167 1.1184 1.0116 0.019 Uiso 1 1 calc R U . . .
H1B H 0.8469 1.1188 1.0317 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8725(3) 1.0124(3) 1.00489(19) 0.0186(12) Uani 1 1 d . . . . .
H2A H 0.8447 1.0218 0.9783 0.022 Uiso 1 1 calc R U . . .
H2B H 0.9120 0.9899 0.9934 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9132(3) 0.8487(3) 1.0317(2) 0.0224(14) Uani 1 1 d . . . . .
H3A H 0.9149 0.7920 1.0281 0.027 Uiso 1 1 calc R U . . .
H3B H 0.9432 0.8721 1.0099 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8479(3) 0.8773(3) 1.0216(2) 0.0229(14) Uani 1 1 d . . . . .
H4A H 0.8396 0.8740 0.9883 0.028 Uiso 1 1 calc R U . . .
H4B H 0.8169 0.8447 1.0377 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7557(3) 0.9435(4) 1.09182(19) 0.0205(13) Uani 1 1 d . . . . .
H5A H 0.7184 0.9707 1.1037 0.025 Uiso 1 1 calc R U . . .
H5B H 0.7441 0.8892 1.0859 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7774(3) 0.9811(3) 1.0479(2) 0.0204(13) Uani 1 1 d . . . . .
H6A H 0.7495 0.9656 1.0225 0.025 Uiso 1 1 calc R U . . .
H6B H 0.7750 1.0379 1.0511 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9055(2) 1.2298(3) 1.08628(19) 0.0130(11) Uani 1 1 d . . . . .
C8 C 0.8592(3) 1.2467(3) 1.1181(2) 0.0182(12) Uani 1 1 d . . . . .
H8A H 0.8553 1.2161 1.1449 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8186(3) 1.3080(3) 1.1109(2) 0.0213(13) Uani 1 1 d . . . . .
H9 H 0.7872 1.3191 1.1329 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8236(3) 1.3530(3) 1.0719(2) 0.0218(13) Uani 1 1 d . . . . .
H10 H 0.7958 1.3949 1.0671 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8693(3) 1.3364(3) 1.0403(2) 0.0218(13) Uani 1 1 d . . . . .
H11 H 0.8726 1.3668 1.0133 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9108(3) 1.2756(3) 1.0472(2) 0.0194(12) Uani 1 1 d . . . . .
H12 H 0.9426 1.2654 1.0254 0.023 Uiso 1 1 calc R U . . .
C13 C 1.0240(3) 1.1493(3) 1.06609(19) 0.0175(12) Uani 1 1 d . . . . .
C14 C 1.0591(3) 1.2160(4) 1.0635(2) 0.0264(14) Uani 1 1 d . . . . .
H14 H 1.0440 1.2624 1.0769 0.032 Uiso 1 1 calc R U . . .
C15 C 1.1174(3) 1.2151(4) 1.0410(2) 0.0321(17) Uani 1 1 d . . . . .
H15 H 1.1411 1.2612 1.0385 0.039 Uiso 1 1 calc R U . . .
C16 C 1.1400(3) 1.1473(4) 1.0226(2) 0.0343(17) Uani 1 1 d . . . . .
H16 H 1.1792 1.1469 1.0072 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1062(3) 1.0810(5) 1.0265(2) 0.0336(17) Uani 1 1 d . . . . .
H17 H 1.1226 1.0342 1.0145 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0482(3) 1.0811(4) 1.0477(2) 0.0238(14) Uani 1 1 d . . . . .
H18 H 1.0248 1.0347 1.0498 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0423(3) 0.7912(4) 1.0931(2) 0.0228(14) Uani 1 1 d . . . . .
C20 C 1.0668(3) 0.8339(4) 1.0569(2) 0.0361(17) Uani 1 1 d . . . . .
H20 H 1.0404 0.8682 1.0406 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1289(3) 0.8271(6) 1.0442(3) 0.055(3) Uani 1 1 d . . . . .
H21 H 1.1449 0.8566 1.0194 0.067 Uiso 1 1 calc R U . . .
C22 C 1.1673(4) 0.7774(5) 1.0679(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 1.2101 0.7729 1.0594 0.065 Uiso 1 1 calc R U . . .
C23 C 1.1446(3) 0.7340(5) 1.1038(3) 0.044(2) Uani 1 1 d . . . . .
H23 H 1.1714 0.6998 1.1198 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0819(3) 0.7406(4) 1.1164(2) 0.0310(16) Uani 1 1 d . . . . .
H24 H 1.0660 0.7104 1.1409 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9196(3) 0.7160(3) 1.1045(2) 0.0190(12) Uani 1 1 d . . . . .
C26 C 0.9472(3) 0.6435(3) 1.0988(2) 0.0252(14) Uani 1 1 d . . . . .
H26 H 0.9913 0.6389 1.0964 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9096(4) 0.5784(4) 1.0965(2) 0.0327(17) Uani 1 1 d . . . . .
H27 H 0.9284 0.5292 1.0929 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8453(4) 0.5838(4) 1.0993(2) 0.0363(18) Uani 1 1 d . . . . .
H28 H 0.8203 0.5386 1.0977 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8177(3) 0.6551(4) 1.1043(3) 0.0381(17) Uani 1 1 d . . . . .
H29 H 0.7735 0.6594 1.1056 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8548(3) 0.7204(3) 1.1073(2) 0.0276(15) Uani 1 1 d . . . . .
H30 H 0.8355 0.7693 1.1113 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7286(2) 0.8593(3) 1.18254(18) 0.0133(11) Uani 1 1 d . . . . .
C32 C 0.7439(3) 0.7819(3) 1.1883(2) 0.0195(13) Uani 1 1 d . . . . .
H32 H 0.7863 0.7672 1.1927 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6972(3) 0.7261(3) 1.1875(2) 0.0271(15) Uani 1 1 d . . . . .
H33 H 0.7078 0.6731 1.1907 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6355(3) 0.7473(3) 1.1820(2) 0.0246(14) Uani 1 1 d . . . . .
H34 H 0.6038 0.7089 1.1818 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6194(3) 0.8234(3) 1.1767(2) 0.0218(13) Uani 1 1 d . . . . .
H35 H 0.5768 0.8375 1.1729 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6657(2) 0.8797(3) 1.1770(2) 0.0176(12) Uani 1 1 d . . . . .
H36 H 0.6546 0.9324 1.1734 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7594(2) 1.0172(3) 1.20493(19) 0.0133(11) Uani 1 1 d . . . . .
C38 C 0.7381(2) 1.0155(3) 1.2499(2) 0.0166(12) Uani 1 1 d . . . . .
H38 H 0.7332 0.9674 1.2651 0.020 Uiso 1 1 calc R U . . .
C39 C 0.7240(2) 1.0835(3) 1.2730(2) 0.0203(13) Uani 1 1 d . . . . .
H39 H 0.7102 1.0822 1.3040 0.024 Uiso 1 1 calc R U . . .
C40 C 0.7303(3) 1.1530(3) 1.2504(2) 0.0234(14) Uani 1 1 d . . . . .
H40 H 0.7216 1.1997 1.2661 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7490(3) 1.1555(3) 1.2052(2) 0.0219(14) Uani 1 1 d . . . . .
H41 H 0.7517 1.2036 1.1898 0.026 Uiso 1 1 calc R U . . .
C42 C 0.7639(2) 1.0874(3) 1.1820(2) 0.0168(12) Uani 1 1 d . . . . .
H42 H 0.7771 1.0891 1.1509 0.020 Uiso 1 1 calc R U . . .
C43 C 1.0805(3) 0.9206(4) 1.1815(2) 0.0231(14) Uani 1 1 d . . . . .
H43A H 1.0818 0.8682 1.1690 0.035 Uiso 1 1 calc R U . . .
H43B H 1.1230 0.9374 1.1891 0.035 Uiso 1 1 calc R U . . .
H43C H 1.0624 0.9556 1.1587 0.035 Uiso 1 1 calc R U . . .
C44 C 1.0591(3) 0.8573(4) 1.2548(3) 0.0296(16) Uani 1 1 d . . . . .
H44A H 1.0989 0.8340 1.2443 0.036 Uiso 1 1 calc R U . . .
H44B H 1.0661 0.8788 1.2858 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0114(3) 0.7965(4) 1.2577(3) 0.0330(17) Uani 1 1 d . . . . .
H45A H 1.0204 0.7636 1.2847 0.040 Uiso 1 1 calc R U . . .
H45B H 1.0141 0.7636 1.2300 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9029(3) 0.7627(3) 1.2528(2) 0.0206(13) Uani 1 1 d . . . . .
H46A H 0.8598 0.7814 1.2555 0.031 Uiso 1 1 calc R U . . .
H46B H 0.9099 0.7216 1.2753 0.031 Uiso 1 1 calc R U . . .
H46C H 0.9098 0.7426 1.2219 0.031 Uiso 1 1 calc R U . . .
C47 C 0.9338(3) 0.8630(4) 1.3063(2) 0.0283(16) Uani 1 1 d . . . . .
H47A H 0.9733 0.8666 1.3238 0.034 Uiso 1 1 calc R U . . .
H47B H 0.9049 0.8294 1.3237 0.034 Uiso 1 1 calc R U . . .
C48 C 0.9061(3) 0.9407(4) 1.3027(2) 0.0321(16) Uani 1 1 d . . . . .
H48A H 0.9084 0.9664 1.3330 0.038 Uiso 1 1 calc R U . . .
H48B H 0.8614 0.9359 1.2943 0.038 Uiso 1 1 calc R U . . .
C49 C 0.9014(3) 1.0596(3) 1.2592(2) 0.0204(13) Uani 1 1 d . . . . .
H49A H 0.8589 1.0444 1.2504 0.031 Uiso 1 1 calc R U . . .
H49B H 0.9202 1.0901 1.2345 0.031 Uiso 1 1 calc R U . . .
H49C H 0.8998 1.0905 1.2873 0.031 Uiso 1 1 calc R U . . .
C50 C 1.0023(3) 1.0113(4) 1.2822(3) 0.0377(18) Uani 1 1 d . . . . .
H50A H 1.0136 0.9804 1.3095 0.045 Uiso 1 1 calc R U . . .
H50B H 1.0030 1.0664 1.2911 0.045 Uiso 1 1 calc R U . . .
C51 C 1.0487(3) 0.9978(4) 1.2457(2) 0.0275(15) Uani 1 1 d . . . . .
H51A H 1.0912 1.0016 1.2590 0.033 Uiso 1 1 calc R U . . .
H51B H 1.0445 1.0388 1.2223 0.033 Uiso 1 1 calc R U . . .
Ni2 Ni 0.94212(3) 1.41302(4) 1.28953(2) 0.01132(15) Uani 1 1 d . . . . .
Fe2 Fe 0.99430(3) 1.47555(4) 1.39373(3) 0.00998(15) Uani 1 1 d . . . . .
P4 P 0.93249(6) 1.64902(8) 1.39716(5) 0.0126(3) Uani 1 1 d . . . . .
P5 P 0.92962(6) 1.31058(8) 1.39015(5) 0.0140(3) Uani 1 1 d . . . . .
P6 P 1.09558(6) 1.43227(8) 1.31651(5) 0.0101(3) Uani 1 1 d . . . . .
O8 O 0.94728(17) 1.4890(2) 1.33983(13) 0.0144(9) Uani 1 1 d D . . . .
H8 H 0.935(3) 1.5356(11) 1.339(2) 0.04(2) Uiso 1 1 d D . . . .
O9 O 0.91847(18) 1.6361(2) 1.34739(13) 0.0167(8) Uani 1 1 d . . . . .
O10 O 0.92976(17) 1.3278(2) 1.33960(13) 0.0148(8) Uani 1 1 d . . . . .
O11 O 1.03895(16) 1.4044(2) 1.29071(13) 0.0124(8) Uani 1 1 d . . . . .
N8 N 1.0490(2) 1.4716(2) 1.45837(15) 0.0135(10) Uani 1 1 d . . . . .
N9 N 0.9721(2) 1.5790(3) 1.42122(15) 0.0137(10) Uani 1 1 d . . . . .
N10 N 0.9616(2) 1.3777(3) 1.42055(16) 0.0161(10) Uani 1 1 d . . . . .
N11 N 1.0811(2) 1.4566(3) 1.36915(15) 0.0127(9) Uani 1 1 d . . . . .
N12 N 0.8431(2) 1.4218(3) 1.27950(17) 0.0197(11) Uani 1 1 d . . . . .
N13 N 0.9366(2) 1.3283(3) 1.23806(15) 0.0140(10) Uani 1 1 d . . . . .
N14 N 0.9435(2) 1.4919(3) 1.23224(17) 0.0202(12) Uani 1 1 d . . . . .
C53 C 0.9985(3) 1.5981(3) 1.4665(2) 0.0174(13) Uani 1 1 d . . . . .
H53A H 0.9672 1.6263 1.4850 0.021 Uiso 1 1 calc R U . . .
H53B H 1.0356 1.6317 1.4627 0.021 Uiso 1 1 calc R U . . .
C54 C 1.0171(3) 1.5243(3) 1.49072(19) 0.0156(12) Uani 1 1 d . . . . .
H54A H 1.0453 1.5364 1.5166 0.019 Uiso 1 1 calc R U . . .
H54B H 0.9793 1.4988 1.5032 0.019 Uiso 1 1 calc R U . . .
C55 C 0.9820(3) 1.3596(3) 1.4681(2) 0.0227(14) Uani 1 1 d . . . . .
H55A H 0.9816 1.3031 1.4731 0.027 Uiso 1 1 calc R U . . .
H55B H 0.9533 1.3838 1.4905 0.027 Uiso 1 1 calc R U . . .
C56 C 1.0476(3) 1.3907(3) 1.4743(2) 0.0208(13) Uani 1 1 d . . . . .
H56A H 1.0597 1.3881 1.5070 0.025 Uiso 1 1 calc R U . . .
H56B H 1.0776 1.3594 1.4564 0.025 Uiso 1 1 calc R U . . .
C57 C 1.1340(2) 1.4581(3) 1.40182(19) 0.0173(12) Uani 1 1 d . . . . .
H57A H 1.1697 1.4865 1.3883 0.021 Uiso 1 1 calc R U . . .
H57B H 1.1477 1.4049 1.4088 0.021 Uiso 1 1 calc R U . . .
C58 C 1.1120(3) 1.4984(3) 1.44590(19) 0.0170(12) Uani 1 1 d . . . . .
H58A H 1.1415 1.4869 1.4711 0.020 Uiso 1 1 calc R U . . .
H58B H 1.1114 1.5549 1.4411 0.020 Uiso 1 1 calc R U . . .
C59 C 0.9802(3) 1.7355(3) 1.40324(18) 0.0130(11) Uani 1 1 d . . . . .
C60 C 1.0364(3) 1.7344(3) 1.3789(2) 0.0197(13) Uani 1 1 d . . . . .
H60 H 1.0466 1.6906 1.3608 0.024 Uiso 1 1 calc R U . . .
C61 C 1.0774(3) 1.7960(3) 1.3808(2) 0.0222(14) Uani 1 1 d . . . . .
H61 H 1.1156 1.7941 1.3642 0.027 Uiso 1 1 calc R U . . .
C62 C 1.0629(3) 1.8604(3) 1.40679(19) 0.0203(13) Uani 1 1 d . . . . .
H62 H 1.0906 1.9031 1.4078 0.024 Uiso 1 1 calc R U . . .
C63 C 1.0074(3) 1.8617(3) 1.43127(19) 0.0208(13) Uani 1 1 d . . . . .
H63 H 0.9972 1.9055 1.4493 0.025 Uiso 1 1 calc R U . . .
C64 C 0.9664(3) 1.7995(3) 1.42978(18) 0.0152(11) Uani 1 1 d . . . . .
H64 H 0.9287 1.8009 1.4470 0.018 Uiso 1 1 calc R U . . .
C65 C 0.8602(3) 1.6644(3) 1.4282(2) 0.0190(13) Uani 1 1 d . . . . .
C66 C 0.8231(3) 1.7291(4) 1.4194(2) 0.0238(14) Uani 1 1 d . . . . .
H66 H 0.8375 1.7678 1.3989 0.029 Uiso 1 1 calc R U . . .
C67 C 0.7650(3) 1.7368(4) 1.4405(2) 0.0342(17) Uani 1 1 d . . . . .
H67 H 0.7399 1.7808 1.4345 0.041 Uiso 1 1 calc R U . . .
C68 C 0.7438(3) 1.6805(4) 1.4703(3) 0.0385(19) Uani 1 1 d . . . . .
H68 H 0.7041 1.6857 1.4845 0.046 Uiso 1 1 calc R U . . .
C69 C 0.7808(3) 1.6162(4) 1.4796(3) 0.0360(18) Uani 1 1 d . . . . .
H69 H 0.7665 1.5781 1.5005 0.043 Uiso 1 1 calc R U . . .
C70 C 0.8382(3) 1.6078(3) 1.4584(2) 0.0235(14) Uani 1 1 d . . . . .
H70 H 0.8628 1.5633 1.4644 0.028 Uiso 1 1 calc R U . . .
C71 C 0.8507(3) 1.2933(3) 1.4097(2) 0.0188(13) Uani 1 1 d . . . . .
C72 C 0.8259(3) 1.3375(4) 1.4454(2) 0.0275(15) Uani 1 1 d . . . . .
H72 H 0.8507 1.3758 1.4599 0.033 Uiso 1 1 calc R U . . .
C73 C 0.7645(3) 1.3250(4) 1.4596(3) 0.0396(18) Uani 1 1 d . . . . .
H73 H 0.7474 1.3553 1.4837 0.048 Uiso 1 1 calc R U . . .
C74 C 0.7282(3) 1.2689(4) 1.4389(3) 0.0394(19) Uani 1 1 d . . . . .
H74 H 0.6865 1.2607 1.4489 0.047 Uiso 1 1 calc R U . . .
C75 C 0.7523(3) 1.2249(4) 1.4036(2) 0.0305(16) Uani 1 1 d . . . . .
H75 H 0.7273 1.1863 1.3895 0.037 Uiso 1 1 calc R U . . .
C76 C 0.8133(3) 1.2375(3) 1.3890(2) 0.0217(13) Uani 1 1 d . . . . .
H76 H 0.8297 1.2076 1.3645 0.026 Uiso 1 1 calc R U . . .
C77 C 0.9726(3) 1.2219(3) 1.4000(2) 0.0163(12) Uani 1 1 d . . . . .
C78 C 0.9469(3) 1.1532(3) 1.4158(2) 0.0212(13) Uani 1 1 d . . . . .
H78 H 0.9040 1.1509 1.4242 0.025 Uiso 1 1 calc R U . . .
C79 C 0.9846(3) 1.0874(3) 1.4192(2) 0.0267(15) Uani 1 1 d . . . . .
H79 H 0.9667 1.0404 1.4295 0.032 Uiso 1 1 calc R U . . .
C80 C 1.0463(3) 1.0892(4) 1.4082(2) 0.0257(15) Uani 1 1 d . . . . .
H80 H 1.0711 1.0439 1.4107 0.031 Uiso 1 1 calc R U . . .
C81 C 1.0733(3) 1.1585(3) 1.3930(2) 0.0287(14) Uani 1 1 d . . . . .
H81 H 1.1165 1.1607 1.3855 0.034 Uiso 1 1 calc R U . . .
C82 C 1.0361(3) 1.2240(3) 1.3890(2) 0.0247(14) Uani 1 1 d . . . . .
H82 H 1.0543 1.2709 1.3787 0.030 Uiso 1 1 calc R U . . .
C83 C 1.1555(2) 1.3596(3) 1.31349(18) 0.0102(11) Uani 1 1 d . . . . .
C84 C 1.1388(3) 1.2831(3) 1.30619(19) 0.0163(12) Uani 1 1 d . . . . .
H84 H 1.0960 1.2703 1.3017 0.020 Uiso 1 1 calc R U . . .
C85 C 1.1837(3) 1.2249(3) 1.3054(2) 0.0194(13) Uani 1 1 d . . . . .
H85 H 1.1716 1.1727 1.3010 0.023 Uiso 1 1 calc R U . . .
C86 C 1.2461(3) 1.2437(3) 1.3111(2) 0.0195(12) Uani 1 1 d . . . . .
H86 H 1.2768 1.2041 1.3107 0.023 Uiso 1 1 calc R U . . .
C87 C 1.2643(3) 1.3199(3) 1.3173(2) 0.0180(12) Uani 1 1 d . . . . .
H87 H 1.3073 1.3326 1.3206 0.022 Uiso 1 1 calc R U . . .
C88 C 1.2189(2) 1.3775(3) 1.31876(19) 0.0153(11) Uani 1 1 d . . . . .
H88 H 1.2312 1.4296 1.3234 0.018 Uiso 1 1 calc R U . . .
C89 C 1.1281(2) 1.5155(3) 1.28709(19) 0.0111(11) Uani 1 1 d . . . . .
C90 C 1.1486(2) 1.5082(3) 1.24128(19) 0.0137(12) Uani 1 1 d . . . . .
H90 H 1.1531 1.4586 1.2279 0.016 Uiso 1 1 calc R U . . .
C91 C 1.1623(2) 1.5734(3) 1.21601(19) 0.0173(12) Uani 1 1 d . . . . .
H91 H 1.1755 1.5685 1.1851 0.021 Uiso 1 1 calc R U . . .
C92 C 1.1568(2) 1.6459(3) 1.2356(2) 0.0178(12) Uani 1 1 d . . . . .
H92 H 1.1651 1.6905 1.2177 0.021 Uiso 1 1 calc R U . . .
C93 C 1.1395(3) 1.6537(3) 1.2809(2) 0.0181(13) Uani 1 1 d . . . . .
H93 H 1.1375 1.7033 1.2945 0.022 Uiso 1 1 calc R U . . .
C94 C 1.1250(2) 1.5883(3) 1.30648(19) 0.0143(11) Uani 1 1 d . . . . .
H94 H 1.1128 1.5937 1.3376 0.017 Uiso 1 1 calc R U . . .
C95 C 0.8079(3) 1.4244(4) 1.3223(2) 0.0322(17) Uani 1 1 d . . . . .
H95A H 0.8155 1.3770 1.3398 0.048 Uiso 1 1 calc R U . . .
H95B H 0.7632 1.4290 1.3156 0.048 Uiso 1 1 calc R U . . .
H95C H 0.8215 1.4690 1.3404 0.048 Uiso 1 1 calc R U . . .
C96 C 0.8248(4) 1.3612(5) 1.2447(3) 0.0194(19) Uiso 0.66 1 d . . P A 1
H96A H 0.8213 1.3852 1.2140 0.023 Uiso 0.66 1 calc R U P A 1
H96B H 0.7835 1.3394 1.2529 0.023 Uiso 0.66 1 calc R U P A 1
C96B C 0.8268(8) 1.3353(9) 1.2706(6) 0.017(3) Uiso 0.34 1 d . . P A 2
H96C H 0.8367 1.3033 1.2978 0.020 Uiso 0.34 1 calc R U P A 2
H96D H 0.7820 1.3291 1.2630 0.020 Uiso 0.34 1 calc R U P A 2
C97 C 0.8730(4) 1.2973(5) 1.2432(3) 0.016(2) Uiso 0.7 1 d . . P A 1
H97A H 0.8705 1.2667 1.2718 0.019 Uiso 0.7 1 calc R U P A 1
H97B H 0.8637 1.2625 1.2172 0.019 Uiso 0.7 1 calc R U P A 1
C97B C 0.8679(9) 1.3135(12) 1.2301(7) 0.013(5) Uiso 0.3 1 d . . P A 2
H97C H 0.8619 1.2580 1.2233 0.016 Uiso 0.3 1 calc R U P A 2
H97D H 0.8542 1.3431 1.2029 0.016 Uiso 0.3 1 calc R U P A 2
C98 C 0.9794(3) 1.2626(3) 1.2457(2) 0.0270(15) Uani 1 1 d . . . . .
H98A H 1.0227 1.2808 1.2449 0.040 Uiso 1 1 calc R U . . .
H98B H 0.9731 1.2240 1.2216 0.040 Uiso 1 1 calc R U . . .
H98C H 0.9707 1.2394 1.2757 0.040 Uiso 1 1 calc R U . . .
C99 C 0.9481(5) 1.3650(5) 1.1924(3) 0.018(2) Uiso 0.73 1 d . . P A 1
H99A H 0.9078 1.3710 1.1762 0.022 Uiso 0.73 1 calc R U P A 1
H99B H 0.9749 1.3306 1.1738 0.022 Uiso 0.73 1 calc R U P A 1
C99B C 0.9671(13) 1.3694(15) 1.1998(9) 0.023(6) Uiso 0.27 1 d . . P A 2
H99C H 0.9626 1.3384 1.1715 0.027 Uiso 0.27 1 calc R U P A 2
H99D H 1.0123 1.3745 1.2064 0.027 Uiso 0.27 1 calc R U P A 2
C100 C 0.9395(7) 1.4495(8) 1.1917(5) 0.012(3) Uiso 0.35 1 d . . P A 2
H10A H 0.9628 1.4761 1.1670 0.014 Uiso 0.35 1 calc R U P A 2
H10B H 0.8952 1.4449 1.1821 0.014 Uiso 0.35 1 calc R U P A 2
C101 C 0.9836(3) 1.5598(3) 1.2383(2) 0.0209(13) Uani 1 1 d . . . . .
H10C H 1.0257 1.5432 1.2472 0.031 Uiso 1 1 calc R U . . .
H10D H 0.9661 1.5929 1.2623 0.031 Uiso 1 1 calc R U . . .
H10E H 0.9858 1.5886 1.2095 0.031 Uiso 1 1 calc R U . . .
C102 C 0.8818(4) 1.5122(5) 1.2162(3) 0.0170(18) Uiso 0.66 1 d . . P A 1
H10F H 0.8695 1.4784 1.1904 0.020 Uiso 0.66 1 calc R U P A 1
H10G H 0.8813 1.5664 1.2054 0.020 Uiso 0.66 1 calc R U P A 1
C103 C 0.8371(4) 1.5020(6) 1.2561(3) 0.016(2) Uiso 0.65 1 d . . P A 1
H10H H 0.7937 1.5086 1.2449 0.019 Uiso 0.65 1 calc R U P A 1
H10I H 0.8452 1.5427 1.2791 0.019 Uiso 0.65 1 calc R U P A 1
C105 C 0.9789(4) 1.4424(5) 1.1963(3) 0.0119(17) Uiso 0.65 1 d . . P A 1
H10J H 0.9783 1.4687 1.1661 0.014 Uiso 0.65 1 calc R U P A 1
H10K H 1.0231 1.4359 1.2058 0.014 Uiso 0.65 1 calc R U P A 1
C106 C 0.8746(7) 1.5310(9) 1.2422(6) 0.015(3) Uiso 0.34 1 d . . P A 2
H10L H 0.8778 1.5649 1.2694 0.018 Uiso 0.34 1 calc R U P A 2
H10M H 0.8629 1.5636 1.2157 0.018 Uiso 0.34 1 calc R U P A 2
C107 C 0.8237(7) 1.4732(10) 1.2503(6) 0.014(3) Uiso 0.35 1 d . . P A 2
H10N H 0.7861 1.4994 1.2625 0.017 Uiso 0.35 1 calc R U P A 2
H10O H 0.8123 1.4478 1.2211 0.017 Uiso 0.35 1 calc R U P A 2
S1 S 0.73109(6) 0.96924(8) 1.38903(5) 0.0197(3) Uani 1 1 d . . . . .
F1 F 0.82865(16) 1.05706(18) 1.37560(13) 0.0287(8) Uani 1 1 d . . . . .
F2 F 0.80096(18) 1.0490(2) 1.44648(12) 0.0374(10) Uani 1 1 d . . . . .
F3 F 0.84841(17) 0.9540(2) 1.41395(13) 0.0368(9) Uani 1 1 d . . . . .
O5 O 0.69163(19) 1.0364(2) 1.38527(16) 0.0324(11) Uani 1 1 d . . . . .
O6 O 0.7153(2) 0.9188(2) 1.42650(16) 0.0389(12) Uani 1 1 d . . . . .
O7 O 0.7467(2) 0.9320(2) 1.34657(14) 0.0274(10) Uani 1 1 d . . . . .
C52 C 0.8057(3) 1.0097(3) 1.4073(2) 0.0231(13) Uani 1 1 d . . . . .
S2 S 1.13691(9) 1.53012(12) 1.08222(7) 0.0258(4) Uiso 0.8 1 d . . P B 1
S2B S 1.1643(4) 1.4897(5) 1.0763(3) 0.0279(18) Uiso 0.2 1 d . . P B 2
F4 F 1.1141(2) 1.4248(2) 1.14404(14) 0.0482(11) Uani 1 1 d . . . . .
F5 F 1.0616(2) 1.4123(3) 1.08241(17) 0.0714(16) Uani 1 1 d . . . . .
F6 F 1.1611(3) 1.3809(3) 1.08211(19) 0.0407(14) Uiso 0.75 1 d . . P B 1
F6B F 1.0660(8) 1.5446(10) 1.1231(6) 0.046(4) Uiso 0.25 1 d . . P B 2
O12 O 1.19811(19) 1.5413(3) 1.10270(17) 0.0346(11) Uani 1 1 d . . . . .
O13 O 1.1353(3) 1.5301(3) 1.03411(17) 0.0522(15) Uani 1 1 d . . . . .
O14 O 1.0873(3) 1.5703(4) 1.1055(3) 0.0425(17) Uiso 0.75 1 d . . P B 1
O14B O 1.1861(8) 1.4053(10) 1.0756(6) 0.024(4) Uiso 0.25 1 d . . P B 2
C104 C 1.0904(13) 1.4742(16) 1.1102(10) 0.026(6) Uiso 0.22 1 d . . P B 2
C108 C 1.1195(4) 1.4310(5) 1.0978(3) 0.0259(17) Uiso 0.78 1 d . . P B 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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
O1 Ni1 O3 86.71(16) . . ?
O1 Ni1 O4 87.91(15) . . ?
O3 Ni1 O4 95.30(15) . . ?
O1 Ni1 N6 175.50(19) . . ?
O3 Ni1 N6 89.13(17) . . ?
O4 Ni1 N6 90.77(16) . . ?
O1 Ni1 N5 97.72(16) . . ?
O3 Ni1 N5 89.84(17) . . ?
O4 Ni1 N5 172.60(17) . . ?
N6 Ni1 N5 83.97(17) . . ?
O1 Ni1 N7 100.70(17) . . ?
O3 Ni1 N7 169.52(17) . . ?
O4 Ni1 N7 92.40(16) . . ?
N6 Ni1 N7 83.7(2) . . ?
N5 Ni1 N7 81.87(18) . . ?
O1 Ni1 Fe1 27.09(11) . . ?
O3 Ni1 Fe1 68.84(11) . . ?
O4 Ni1 Fe1 70.45(10) . . ?
N6 Ni1 Fe1 148.76(14) . . ?
N5 Ni1 Fe1 116.52(13) . . ?
N7 Ni1 Fe1 120.69(13) . . ?
O1 Fe1 N4 103.63(18) . . ?
O1 Fe1 N3 103.47(18) . . ?
N4 Fe1 N3 108.9(2) . . ?
O1 Fe1 N2 95.60(17) . . ?
N4 Fe1 N2 118.06(19) . . ?
N3 Fe1 N2 122.8(2) . . ?
O1 Fe1 N1 174.50(17) . . ?
N4 Fe1 N1 79.50(17) . . ?
N3 Fe1 N1 79.51(17) . . ?
N2 Fe1 N1 78.91(17) . . ?
O1 Fe1 Ni1 28.56(12) . . ?
N4 Fe1 Ni1 86.72(13) . . ?
N3 Fe1 Ni1 87.71(13) . . ?
N2 Fe1 Ni1 124.09(13) . . ?
N1 Fe1 Ni1 156.93(12) . . ?
O2 P1 N2 114.6(2) . . ?
O2 P1 C13 110.6(2) . . ?
N2 P1 C13 107.6(3) . . ?
O2 P1 C7 109.6(2) . . ?
N2 P1 C7 105.7(2) . . ?
C13 P1 C7 108.6(3) . . ?
O3 P2 N3 113.3(2) . . ?
O3 P2 C25 108.2(3) . . ?
N3 P2 C25 108.2(3) . . ?
O3 P2 C19 109.6(3) . . ?
N3 P2 C19 108.9(3) . . ?
C25 P2 C19 108.6(3) . . ?
O4 P3 N4 113.8(2) . . ?
O4 P3 C31 109.8(2) . . ?
N4 P3 C31 109.2(2) . . ?
O4 P3 C37 109.1(2) . . ?
N4 P3 C37 108.7(2) . . ?
C31 P3 C37 105.9(2) . . ?
Fe1 O1 Ni1 124.3(2) . . ?
P2 O3 Ni1 146.8(2) . . ?
P3 O4 Ni1 141.7(2) . . ?
C6 N1 C2 112.2(4) . . ?
C6 N1 C4 113.4(4) . . ?
C2 N1 C4 111.7(4) . . ?
C6 N1 Fe1 104.7(3) . . ?
C2 N1 Fe1 107.0(3) . . ?
C4 N1 Fe1 107.3(3) . . ?
C1 N2 P1 113.8(3) . . ?
C1 N2 Fe1 118.1(3) . . ?
P1 N2 Fe1 128.0(3) . . ?
C3 N3 P2 118.7(4) . . ?
C3 N3 Fe1 116.9(3) . . ?
P2 N3 Fe1 122.8(3) . . ?
C5 N4 P3 119.1(4) . . ?
C5 N4 Fe1 118.0(3) . . ?
P3 N4 Fe1 122.9(2) . . ?
C43 N5 C51 108.8(5) . . ?
C43 N5 C44 111.5(5) . . ?
C51 N5 C44 111.3(5) . . ?
C43 N5 Ni1 114.0(4) . . ?
C51 N5 Ni1 103.9(3) . . ?
C44 N5 Ni1 107.1(3) . . ?
C47 N6 C46 110.8(5) . . ?
C47 N6 C45 113.4(5) . . ?
C46 N6 C45 107.9(5) . . ?
C47 N6 Ni1 109.2(4) . . ?
C46 N6 Ni1 112.4(4) . . ?
C45 N6 Ni1 103.0(4) . . ?
C50 N7 C49 110.8(5) . . ?
C50 N7 C48 111.5(5) . . ?
C49 N7 C48 108.4(5) . . ?
C50 N7 Ni1 110.3(4) . . ?
C49 N7 Ni1 114.5(4) . . ?
C48 N7 Ni1 100.9(4) . . ?
N2 C1 C2 109.4(4) . . ?
N1 C2 C1 109.3(4) . . ?
N3 C3 C4 108.9(5) . . ?
N1 C4 C3 109.2(5) . . ?
N4 C5 C6 109.2(4) . . ?
N1 C6 C5 110.7(5) . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 P1 115.7(4) . . ?
C12 C7 P1 125.2(4) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 120.6(6) . . ?
C11 C10 C9 119.3(5) . . ?
C10 C11 C12 120.9(5) . . ?
C7 C12 C11 120.0(5) . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 P1 123.0(5) . . ?
C18 C13 P1 117.5(4) . . ?
C13 C14 C15 119.7(6) . . ?
C16 C15 C14 120.2(6) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C18 120.6(7) . . ?
C17 C18 C13 120.3(6) . . ?
C20 C19 C24 118.4(6) . . ?
C20 C19 P2 120.4(5) . . ?
C24 C19 P2 121.1(5) . . ?
C21 C20 C19 121.3(7) . . ?
C22 C21 C20 119.5(7) . . ?
C23 C22 C21 120.8(7) . . ?
C22 C23 C24 119.7(7) . . ?
C23 C24 C19 120.4(7) . . ?
C30 C25 C26 118.5(5) . . ?
C30 C25 P2 116.4(4) . . ?
C26 C25 P2 125.0(5) . . ?
C27 C26 C25 119.5(6) . . ?
C28 C27 C26 121.3(6) . . ?
C29 C28 C27 119.6(6) . . ?
C28 C29 C30 119.7(7) . . ?
C29 C30 C25 121.5(6) . . ?
C32 C31 C36 118.9(5) . . ?
C32 C31 P3 119.1(4) . . ?
C36 C31 P3 121.9(4) . . ?
C31 C32 C33 120.0(5) . . ?
C34 C33 C32 120.2(6) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 119.8(5) . . ?
C35 C36 C31 120.4(5) . . ?
C38 C37 C42 119.7(5) . . ?
C38 C37 P3 119.4(4) . . ?
C42 C37 P3 120.4(4) . . ?
C37 C38 C39 120.7(5) . . ?
C40 C39 C38 119.1(6) . . ?
C41 C40 C39 120.9(6) . . ?
C40 C41 C42 120.2(6) . . ?
C37 C42 C41 119.3(6) . . ?
C45 C44 N5 113.6(5) . . ?
C44 C45 N6 113.2(5) . . ?
N6 C47 C48 113.7(5) . . ?
C47 C48 N7 112.2(5) . . ?
N7 C50 C51 111.5(5) . . ?
C50 C51 N5 113.4(5) . . ?
O8 Ni2 O11 88.87(15) . . ?
O8 Ni2 O10 87.68(16) . . ?
O11 Ni2 O10 93.62(15) . . ?
O8 Ni2 N13 177.56(18) . . ?
O11 Ni2 N13 90.97(16) . . ?
O10 Ni2 N13 89.90(16) . . ?
O8 Ni2 N12 96.28(17) . . ?
O11 Ni2 N12 173.10(18) . . ?
O10 Ni2 N12 91.18(17) . . ?
N13 Ni2 N12 84.09(18) . . ?
O8 Ni2 N14 98.74(17) . . ?
O11 Ni2 N14 92.59(17) . . ?
O10 Ni2 N14 171.16(17) . . ?
N13 Ni2 N14 83.70(19) . . ?
N12 Ni2 N14 82.11(19) . . ?
O8 Ni2 Fe2 26.96(11) . . ?
O11 Ni2 Fe2 71.47(11) . . ?
O10 Ni2 Fe2 69.17(11) . . ?
N13 Ni2 Fe2 151.07(13) . . ?
N12 Ni2 Fe2 114.96(13) . . ?
N14 Ni2 Fe2 118.91(14) . . ?
O8 Fe2 N10 104.22(19) . . ?
O8 Fe2 N11 102.43(17) . . ?
N10 Fe2 N11 108.94(19) . . ?
O8 Fe2 N9 95.50(17) . . ?
N10 Fe2 N9 121.08(19) . . ?
N11 Fe2 N9 120.11(19) . . ?
O8 Fe2 N8 174.57(17) . . ?
N10 Fe2 N8 79.97(18) . . ?
N11 Fe2 N8 79.16(17) . . ?
N9 Fe2 N8 79.28(17) . . ?
O8 Fe2 Ni2 28.42(12) . . ?
N10 Fe2 Ni2 87.97(14) . . ?
N11 Fe2 Ni2 86.15(13) . . ?
N9 Fe2 Ni2 123.91(13) . . ?
N8 Fe2 Ni2 156.73(11) . . ?
O9 P4 N9 114.0(2) . . ?
O9 P4 C65 109.6(2) . . ?
N9 P4 C65 109.6(3) . . ?
O9 P4 C59 109.2(2) . . ?
N9 P4 C59 106.2(2) . . ?
C65 P4 C59 108.0(3) . . ?
O10 P5 N10 113.2(2) . . ?
O10 P5 C71 110.2(2) . . ?
N10 P5 C71 109.9(3) . . ?
O10 P5 C77 108.8(2) . . ?
N10 P5 C77 108.0(3) . . ?
C71 P5 C77 106.5(3) . . ?
O11 P6 N11 113.8(2) . . ?
O11 P6 C83 108.9(2) . . ?
N11 P6 C83 111.4(2) . . ?
O11 P6 C89 109.1(2) . . ?
N11 P6 C89 108.3(2) . . ?
C83 P6 C89 105.1(2) . . ?
Fe2 O8 Ni2 124.6(2) . . ?
P5 O10 Ni2 145.5(2) . . ?
P6 O11 Ni2 141.9(2) . . ?
C58 N8 C56 113.3(4) . . ?
C58 N8 C54 112.7(4) . . ?
C56 N8 C54 112.1(4) . . ?
C58 N8 Fe2 105.2(3) . . ?
C56 N8 Fe2 106.6(3) . . ?
C54 N8 Fe2 106.2(3) . . ?
C53 N9 P4 114.5(4) . . ?
C53 N9 Fe2 117.7(3) . . ?
P4 N9 Fe2 127.5(3) . . ?
C55 N10 P5 118.9(4) . . ?
C55 N10 Fe2 116.2(3) . . ?
P5 N10 Fe2 123.1(3) . . ?
C57 N11 P6 117.9(4) . . ?
C57 N11 Fe2 118.1(3) . . ?
P6 N11 Fe2 123.7(2) . . ?
C107 N12 C95 112.0(8) . . ?
C95 N12 C96 117.6(6) . . ?
C95 N12 C103 107.8(5) . . ?
C96 N12 C103 107.7(6) . . ?
C107 N12 C96B 118.5(11) . . ?
C95 N12 C96B 93.2(7) . . ?
C107 N12 Ni2 117.0(8) . . ?
C95 N12 Ni2 113.3(4) . . ?
C96 N12 Ni2 107.4(4) . . ?
C103 N12 Ni2 101.9(4) . . ?
C96B N12 Ni2 100.1(6) . . ?
C97 N13 C98 105.9(5) . . ?
C99B N13 C98 102.3(11) . . ?
C97 N13 C99 113.5(6) . . ?
C98 N13 C99 111.1(6) . . ?
C99B N13 C97B 113.3(14) . . ?
C98 N13 C97B 119.6(9) . . ?
C97 N13 Ni2 103.5(4) . . ?
C99B N13 Ni2 100.3(11) . . ?
C98 N13 Ni2 113.3(3) . . ?
C99 N13 Ni2 109.2(4) . . ?
C97B N13 Ni2 106.4(8) . . ?
C100 N14 C101 124.1(8) . . ?
C102 N14 C101 112.2(5) . . ?
C102 N14 C105 111.2(6) . . ?
C101 N14 C105 103.8(5) . . ?
C100 N14 C106 108.1(9) . . ?
C101 N14 C106 99.9(7) . . ?
C100 N14 Ni2 108.8(7) . . ?
C102 N14 Ni2 113.2(4) . . ?
C101 N14 Ni2 115.0(4) . . ?
C105 N14 Ni2 100.4(4) . . ?
C106 N14 Ni2 96.4(6) . . ?
N9 C53 C54 109.1(5) . . ?
N8 C54 C53 110.2(4) . . ?
N10 C55 C56 108.0(5) . . ?
N8 C56 C55 108.6(5) . . ?
N11 C57 C58 108.3(4) . . ?
N8 C58 C57 110.1(4) . . ?
C64 C59 C60 118.7(5) . . ?
C64 C59 P4 126.4(4) . . ?
C60 C59 P4 114.9(4) . . ?
C61 C60 C59 121.0(5) . . ?
C60 C61 C62 120.2(6) . . ?
C61 C62 C63 119.1(5) . . ?
C62 C63 C64 120.8(5) . . ?
C59 C64 C63 120.2(5) . . ?
C66 C65 C70 119.2(6) . . ?
C66 C65 P4 120.7(5) . . ?
C70 C65 P4 119.9(4) . . ?
C67 C66 C65 120.0(6) . . ?
C68 C67 C66 120.2(6) . . ?
C67 C68 C69 120.0(6) . . ?
C70 C69 C68 120.2(7) . . ?
C69 C70 C65 120.3(6) . . ?
C76 C71 C72 119.1(6) . . ?
C76 C71 P5 120.8(4) . . ?
C72 C71 P5 120.0(5) . . ?
C73 C72 C71 119.7(6) . . ?
C74 C73 C72 120.4(6) . . ?
C75 C74 C73 120.4(6) . . ?
C74 C75 C76 119.5(6) . . ?
C75 C76 C71 120.8(6) . . ?
C78 C77 C82 118.9(5) . . ?
C78 C77 P5 125.2(5) . . ?
C82 C77 P5 115.8(4) . . ?
C77 C78 C79 119.5(6) . . ?
C80 C79 C78 121.6(6) . . ?
C79 C80 C81 119.5(6) . . ?
C82 C81 C80 119.3(6) . . ?
C81 C82 C77 121.1(6) . . ?
C84 C83 C88 118.6(5) . . ?
C84 C83 P6 119.4(4) . . ?
C88 C83 P6 122.0(4) . . ?
C83 C84 C85 121.0(5) . . ?
C86 C85 C84 119.5(5) . . ?
C85 C86 C87 120.7(5) . . ?
C86 C87 C88 119.3(5) . . ?
C87 C88 C83 120.8(5) . . ?
C94 C89 C90 118.8(5) . . ?
C94 C89 P6 120.8(4) . . ?
C90 C89 P6 119.7(4) . . ?
C91 C90 C89 119.9(5) . . ?
C90 C91 C92 120.4(5) . . ?
C93 C92 C91 120.4(5) . . ?
C92 C93 C94 119.6(5) . . ?
C89 C94 C93 120.8(5) . . ?
N12 C96 C97 110.6(7) . . ?
C97B C96B N12 103.8(13) . . ?
N13 C97 C96 111.4(7) . . ?
N13 C97B C96B 113.6(14) . . ?
N13 C99 C105 112.7(7) . . ?
N13 C99B C100 112.6(17) . . ?
N14 C100 C99B 108.9(14) . . ?
N14 C102 C103 107.4(7) . . ?
C102 C103 N12 112.9(7) . . ?
C99 C105 N14 109.3(6) . . ?
C107 C106 N14 113.7(11) . . ?
N12 C107 C106 109.2(13) . . ?
O7 S1 O6 115.9(3) . . ?
O7 S1 O5 115.7(3) . . ?
O6 S1 O5 114.3(3) . . ?
O7 S1 C52 102.8(3) . . ?
O6 S1 C52 102.5(3) . . ?
O5 S1 C52 102.9(3) . . ?
F1 C52 F2 108.0(5) . . ?
F1 C52 F3 107.1(5) . . ?
F2 C52 F3 107.2(5) . . ?
F1 C52 S1 110.9(4) . . ?
F2 C52 S1 112.3(4) . . ?
F3 C52 S1 111.1(4) . . ?
O13 S2 O14 117.0(4) . . ?
O13 S2 O12 115.7(3) . . ?
O14 S2 O12 113.9(4) . . ?
O13 S2 C108 104.2(4) . . ?
O14 S2 C108 100.9(4) . . ?
O12 S2 C108 102.1(3) . . ?
O12 S2B O14B 117.8(9) . . ?
O12 S2B O13 111.1(6) . . ?
O14B S2B O13 122.8(9) . . ?
O12 S2B C104 103.8(10) . . ?
O14B S2B C104 97.2(12) . . ?
O13 S2B C104 98.4(10) . . ?
F6B C104 F4 119(2) . . ?
F6B C104 F5 129(2) . . ?
F4 C104 F5 95.4(17) . . ?
F6B C104 S2B 109.5(18) . . ?
F4 C104 S2B 98.9(15) . . ?
F5 C104 S2B 99.5(16) . . ?
F6 C108 F5 110.1(7) . . ?
F6 C108 F4 110.4(7) . . ?
F5 C108 F4 103.4(6) . . ?
F6 C108 S2 113.3(6) . . ?
F5 C108 S2 109.3(5) . . ?
F4 C108 S2 109.9(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
Ni1 O1 1.987(4) . ?
Ni1 O3 2.087(4) . ?
Ni1 O4 2.100(4) . ?
Ni1 N6 2.109(5) . ?
Ni1 N5 2.144(4) . ?
Ni1 N7 2.152(5) . ?
Ni1 Fe1 3.4311(10) . ?
Fe1 O1 1.893(4) . ?
Fe1 N4 1.997(4) . ?
Fe1 N3 2.004(5) . ?
Fe1 N2 2.012(4) . ?
Fe1 N1 2.228(5) . ?
P1 O2 1.499(4) . ?
P1 N2 1.634(5) . ?
P1 C13 1.815(6) . ?
P1 C7 1.820(6) . ?
P2 O3 1.497(4) . ?
P2 N3 1.618(5) . ?
P2 C25 1.814(6) . ?
P2 C19 1.819(6) . ?
P3 O4 1.499(4) . ?
P3 N4 1.620(5) . ?
P3 C31 1.806(5) . ?
P3 C37 1.818(5) . ?
N1 C6 1.475(7) . ?
N1 C2 1.479(7) . ?
N1 C4 1.484(7) . ?
N2 C1 1.480(7) . ?
N3 C3 1.475(7) . ?
N4 C5 1.476(7) . ?
N5 C43 1.465(7) . ?
N5 C51 1.486(8) . ?
N5 C44 1.494(7) . ?
N6 C47 1.467(8) . ?
N6 C46 1.482(7) . ?
N6 C45 1.485(7) . ?
N7 C50 1.463(7) . ?
N7 C49 1.465(7) . ?
N7 C48 1.521(8) . ?
C1 C2 1.520(7) . ?
C3 C4 1.510(8) . ?
C5 C6 1.509(8) . ?
C7 C8 1.389(8) . ?
C7 C12 1.393(7) . ?
C8 C9 1.389(8) . ?
C9 C10 1.382(8) . ?
C10 C11 1.375(8) . ?
C11 C12 1.394(8) . ?
C13 C14 1.382(8) . ?
C13 C18 1.397(8) . ?
C14 C15 1.409(9) . ?
C15 C16 1.380(10) . ?
C16 C17 1.363(10) . ?
C17 C18 1.388(8) . ?
C19 C20 1.392(9) . ?
C19 C24 1.395(9) . ?
C20 C21 1.383(9) . ?
C21 C22 1.378(11) . ?
C22 C23 1.377(11) . ?
C23 C24 1.395(9) . ?
C25 C30 1.391(9) . ?
C25 C26 1.399(8) . ?
C26 C27 1.389(9) . ?
C27 C28 1.380(10) . ?
C28 C29 1.378(9) . ?
C29 C30 1.385(8) . ?
C31 C32 1.391(7) . ?
C31 C36 1.401(7) . ?
C32 C33 1.392(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.371(8) . ?
C35 C36 1.391(8) . ?
C37 C38 1.390(8) . ?
C37 C42 1.392(7) . ?
C38 C39 1.391(8) . ?
C39 C40 1.380(8) . ?
C40 C41 1.378(9) . ?
C41 C42 1.397(8) . ?
C44 C45 1.469(9) . ?
C47 C48 1.476(9) . ?
C50 C51 1.475(9) . ?
Ni2 O8 1.975(4) . ?
Ni2 O11 2.077(4) . ?
Ni2 O10 2.095(4) . ?
Ni2 N13 2.103(5) . ?
Ni2 N12 2.143(5) . ?
Ni2 N14 2.160(5) . ?
Ni2 Fe2 3.4150(11) . ?
Fe2 O8 1.881(4) . ?
Fe2 N10 1.995(5) . ?
Fe2 N11 2.017(5) . ?
Fe2 N9 2.021(4) . ?
Fe2 N8 2.220(4) . ?
P4 O9 1.500(4) . ?
P4 N9 1.638(5) . ?
P4 C65 1.813(6) . ?
P4 C59 1.823(6) . ?
P5 O10 1.504(4) . ?
P5 N10 1.615(5) . ?
P5 C71 1.807(6) . ?
P5 C77 1.815(6) . ?
P6 O11 1.506(4) . ?
P6 N11 1.623(5) . ?
P6 C83 1.800(5) . ?
P6 C89 1.817(5) . ?
N8 C58 1.470(7) . ?
N8 C56 1.479(7) . ?
N8 C54 1.480(7) . ?
N9 C53 1.475(7) . ?
N10 C55 1.487(7) . ?
N11 C57 1.479(7) . ?
N12 C107 1.300(16) . ?
N12 C95 1.460(8) . ?
N12 C96 1.513(10) . ?
N12 C103 1.555(11) . ?
N12 C96B 1.561(16) . ?
N13 C97 1.472(10) . ?
N13 C99B 1.48(3) . ?
N13 C98 1.478(7) . ?
N13 C99 1.497(10) . ?
N13 C97B 1.51(2) . ?
N14 C100 1.396(15) . ?
N14 C102 1.444(9) . ?
N14 C101 1.467(7) . ?
N14 C105 1.553(9) . ?
N14 C106 1.649(17) . ?
C53 C54 1.515(7) . ?
C55 C56 1.515(8) . ?
C57 C58 1.537(8) . ?
C59 C64 1.385(7) . ?
C59 C60 1.394(8) . ?
C60 C61 1.383(8) . ?
C61 C62 1.385(8) . ?
C62 C63 1.386(8) . ?
C63 C64 1.390(8) . ?
C65 C66 1.398(8) . ?
C65 C70 1.401(8) . ?
C66 C67 1.394(9) . ?
C67 C68 1.383(10) . ?
C68 C69 1.393(10) . ?
C69 C70 1.381(8) . ?
C71 C76 1.395(8) . ?
C71 C72 1.397(8) . ?
C72 C73 1.393(9) . ?
C73 C74 1.385(10) . ?
C74 C75 1.379(9) . ?
C75 C76 1.392(8) . ?
C77 C78 1.391(8) . ?
C77 C82 1.396(8) . ?
C78 C79 1.401(8) . ?
C79 C80 1.358(9) . ?
C80 C81 1.405(9) . ?
C81 C82 1.391(8) . ?
C83 C84 1.391(7) . ?
C83 C88 1.399(7) . ?
C84 C85 1.393(8) . ?
C85 C86 1.384(8) . ?
C86 C87 1.389(8) . ?
C87 C88 1.393(7) . ?
C89 C94 1.385(7) . ?
C89 C90 1.413(8) . ?
C90 C91 1.380(7) . ?
C91 C92 1.386(8) . ?
C92 C93 1.379(8) . ?
C93 C94 1.393(8) . ?
C96 C97 1.514(12) . ?
C96B C97B 1.52(3) . ?
C99 C105 1.499(12) . ?
C99B C100 1.53(3) . ?
C102 C103 1.518(12) . ?
C106 C107 1.50(2) . ?
S1 O7 1.436(4) . ?
S1 O6 1.440(4) . ?
S1 O5 1.442(4) . ?
S1 C52 1.824(6) . ?
F1 C52 1.330(7) . ?
F2 C52 1.334(7) . ?
F3 C52 1.344(7) . ?
S2 O13 1.404(5) . ?
S2 O14 1.439(7) . ?
S2 O12 1.452(5) . ?
S2 C108 1.817(8) . ?
S2B O12 1.385(9) . ?
S2B O14B 1.536(19) . ?
S2B O13 1.546(9) . ?
S2B C104 1.88(3) . ?
F4 C108 1.358(9) . ?
F4 C104 1.40(3) . ?
F5 C108 1.356(9) . ?
F5 C104 1.48(3) . ?
F6 C108 1.325(9) . ?
F6B C104 1.38(3) . ?
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
O1 H1 O2 0.8499(16) 1.92(3) 2.677(5) 147(5) .
O8 H8 O9 0.8499(16) 1.793(14) 2.633(5) 169(7) .
