#------------------------------------------------------------------------------
#$Date: 2018-08-11 01:40:40 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/06/7000607.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_7000607
loop_
_publ_author_name
'Buchard, Antoine'
'Heuclin, Hadrien'
'Auffrant, Audrey'
'Le Goff, Xavier F.'
'Le Floch, Pascal'
_publ_section_title
;
 Coordination of tetradentate X2N2 (X = P, S, O) ligands to iron(II)
 metal center and catalytic application in the transfer hydrogenation
 of ketones
;
_journal_coden_ASTM              DTARAF
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1659
_journal_page_last               1667
_journal_paper_doi               10.1039/b816439h
_journal_year                    2009
_chemical_formula_moiety         'C52 H48 Cl Fe N2 O2 P4, Cl, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H52 Cl6 Fe N2 O2 P4'
_chemical_formula_weight         1153.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.182(1)
_cell_angle_beta                 102.266(1)
_cell_angle_gamma                92.630(1)
_cell_formula_units_Z            4
_cell_length_a                   11.611(1)
_cell_length_b                   20.231(1)
_cell_length_c                   25.508(1)
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5522.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24439
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         24439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                17218
_reflns_number_total             24439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816439H.txt
_cod_data_source_block           ab855
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7000607
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77614(3) 0.182814(18) 0.517874(16) 0.02621(10) Uani 1 1 d . . .
Cl1 Cl 0.75169(6) 0.29385(3) 0.57496(3) 0.03662(16) Uani 1 1 d . . .
P1 P 1.02857(6) 0.18417(3) 0.60505(3) 0.02627(15) Uani 1 1 d . . .
P2 P 0.79671(6) 0.12295(3) 0.62078(3) 0.02625(15) Uani 1 1 d . . .
P3 P 0.76897(6) 0.22426(3) 0.40390(3) 0.02752(15) Uani 1 1 d . . .
P4 P 0.53580(6) 0.18614(4) 0.43253(3) 0.02924(16) Uani 1 1 d . . .
O1 O 0.74100(15) 0.10977(9) 0.55900(8) 0.0299(4) Uani 1 1 d . . .
O2 O 0.59734(16) 0.14827(10) 0.47076(9) 0.0340(4) Uani 1 1 d . . .
N1 N 0.95938(18) 0.17987(11) 0.54318(10) 0.0279(5) Uani 1 1 d . . .
N2 N 0.82597(19) 0.18023(11) 0.44285(10) 0.0290(5) Uani 1 1 d . . .
C1 C 1.0246(2) 0.19649(14) 0.50410(12) 0.0299(6) Uani 1 1 d . . .
H1A H 1.1014 0.1769 0.5074 0.036 Uiso 1 1 calc R . .
H1B H 1.0410 0.2479 0.5140 0.036 Uiso 1 1 calc R . .
C2 C 0.9499(2) 0.16519(14) 0.44404(12) 0.0322(6) Uani 1 1 d . . .
H2A H 0.9818 0.1855 0.4187 0.039 Uiso 1 1 calc R . .
H2B H 0.9523 0.1139 0.4304 0.039 Uiso 1 1 calc R . .
C3 C 1.1285(2) 0.26456(14) 0.64199(12) 0.0308(6) Uani 1 1 d . . .
C4 C 1.0936(3) 0.32444(15) 0.63063(14) 0.0393(7) Uani 1 1 d . . .
H4 H 1.0206 0.3220 0.6044 0.047 Uiso 1 1 calc R . .
C5 C 1.1659(3) 0.38793(15) 0.65779(15) 0.0454(8) Uani 1 1 d . . .
H5 H 1.1423 0.4291 0.6503 0.054 Uiso 1 1 calc R . .
C6 C 1.2736(3) 0.39096(17) 0.69618(17) 0.0527(9) Uani 1 1 d . . .
H6 H 1.3247 0.4339 0.7135 0.063 Uiso 1 1 calc R . .
C7 C 1.3056(3) 0.33276(17) 0.70884(16) 0.0481(8) Uani 1 1 d . . .
H7 H 1.3765 0.3360 0.7366 0.058 Uiso 1 1 calc R . .
C8 C 1.2350(2) 0.26866(16) 0.68137(14) 0.0387(7) Uani 1 1 d . . .
H8 H 1.2591 0.2278 0.6893 0.046 Uiso 1 1 calc R . .
C9 C 1.1122(2) 0.11131(13) 0.60663(12) 0.0285(6) Uani 1 1 d . . .
C10 C 1.1685(2) 0.10062(14) 0.65759(13) 0.0331(6) Uani 1 1 d . . .
H10 H 1.1616 0.1314 0.6932 0.040 Uiso 1 1 calc R . .
C11 C 1.2333(2) 0.04530(14) 0.65509(13) 0.0362(7) Uani 1 1 d . . .
H11 H 1.2716 0.0381 0.6893 0.043 Uiso 1 1 calc R . .
C12 C 1.2438(3) -0.00030(14) 0.60355(14) 0.0386(7) Uani 1 1 d . . .
H12 H 1.2900 -0.0380 0.6026 0.046 Uiso 1 1 calc R . .
C13 C 1.1871(3) 0.00912(15) 0.55340(14) 0.0406(7) Uani 1 1 d . . .
H13 H 1.1935 -0.0224 0.5179 0.049 Uiso 1 1 calc R . .
C14 C 1.1215(3) 0.06430(14) 0.55511(13) 0.0341(6) Uani 1 1 d . . .
H14 H 1.0820 0.0704 0.5206 0.041 Uiso 1 1 calc R . .
C15 C 0.9240(2) 0.18925(13) 0.64857(11) 0.0274(6) Uani 1 1 d . . .
H15A H 0.8949 0.2357 0.6556 0.033 Uiso 1 1 calc R . .
H15B H 0.9668 0.1869 0.6858 0.033 Uiso 1 1 calc R . .
C16 C 0.8377(2) 0.04377(14) 0.63377(13) 0.0308(6) Uani 1 1 d . . .
C17 C 0.9095(3) 0.04459(16) 0.68542(14) 0.0393(7) Uani 1 1 d . . .
H17 H 0.9446 0.0878 0.7138 0.047 Uiso 1 1 calc R . .
C18 C 0.9292(3) -0.01808(18) 0.69498(16) 0.0503(8) Uani 1 1 d . . .
H18 H 0.9768 -0.0176 0.7304 0.060 Uiso 1 1 calc R . .
C19 C 0.8808(3) -0.08089(17) 0.65401(16) 0.0499(9) Uani 1 1 d . . .
H19 H 0.8951 -0.1234 0.6613 0.060 Uiso 1 1 calc R . .
C20 C 0.8111(3) -0.08274(16) 0.60202(15) 0.0439(8) Uani 1 1 d . . .
H20 H 0.7788 -0.1264 0.5735 0.053 Uiso 1 1 calc R . .
C21 C 0.7889(2) -0.02015(14) 0.59195(13) 0.0351(6) Uani 1 1 d . . .
H21 H 0.7405 -0.0210 0.5566 0.042 Uiso 1 1 calc R . .
C22 C 0.6936(2) 0.15481(13) 0.66385(13) 0.0319(6) Uani 1 1 d . . .
C23 C 0.7278(3) 0.18233(15) 0.72270(14) 0.0394(7) Uani 1 1 d . . .
H23 H 0.8092 0.1878 0.7417 0.047 Uiso 1 1 calc R . .
C24 C 0.6433(3) 0.20167(16) 0.75346(16) 0.0493(8) Uani 1 1 d . . .
H24 H 0.6662 0.2194 0.7938 0.059 Uiso 1 1 calc R . .
C25 C 0.5252(3) 0.19524(18) 0.72568(19) 0.0564(10) Uani 1 1 d . . .
H25 H 0.4675 0.2097 0.7469 0.068 Uiso 1 1 calc R . .
C26 C 0.4907(3) 0.16770(19) 0.66675(18) 0.0535(9) Uani 1 1 d . . .
H26 H 0.4093 0.1626 0.6478 0.064 Uiso 1 1 calc R . .
C27 C 0.5741(3) 0.14789(17) 0.63607(16) 0.0446(8) Uani 1 1 d . . .
H27 H 0.5506 0.1294 0.5958 0.054 Uiso 1 1 calc R . .
C28 C 0.8669(2) 0.30309(14) 0.41620(13) 0.0324(6) Uani 1 1 d . . .
C29 C 0.9054(2) 0.34749(14) 0.47251(14) 0.0360(7) Uani 1 1 d . . .
H29 H 0.8733 0.3388 0.5013 0.043 Uiso 1 1 calc R . .
C30 C 0.9908(3) 0.40425(15) 0.48604(15) 0.0424(7) Uani 1 1 d . . .
H30 H 1.0178 0.4342 0.5243 0.051 Uiso 1 1 calc R . .
C31 C 1.0368(3) 0.41736(16) 0.44369(16) 0.0441(8) Uani 1 1 d . . .
H31 H 1.0950 0.4564 0.4531 0.053 Uiso 1 1 calc R . .
C32 C 0.9979(3) 0.37366(17) 0.38792(16) 0.0460(8) Uani 1 1 d . . .
H32 H 1.0291 0.3830 0.3591 0.055 Uiso 1 1 calc R . .
C33 C 0.9128(3) 0.31588(16) 0.37388(14) 0.0404(7) Uani 1 1 d . . .
H33 H 0.8865 0.2856 0.3357 0.048 Uiso 1 1 calc R . .
C34 C 0.7346(2) 0.17968(14) 0.32845(12) 0.0329(6) Uani 1 1 d . . .
C35 C 0.7744(3) 0.11411(15) 0.30827(14) 0.0395(7) Uani 1 1 d . . .
H35 H 0.8180 0.0941 0.3343 0.047 Uiso 1 1 calc R . .
C36 C 0.7498(3) 0.07830(17) 0.24995(15) 0.0528(9) Uani 1 1 d . . .
H36 H 0.7758 0.0336 0.2362 0.063 Uiso 1 1 calc R . .
C37 C 0.6883(3) 0.1076(2) 0.21266(15) 0.0568(9) Uani 1 1 d . . .
H37 H 0.6727 0.0832 0.1730 0.068 Uiso 1 1 calc R . .
C38 C 0.6485(3) 0.17199(19) 0.23160(15) 0.0512(8) Uani 1 1 d . . .
H38 H 0.6053 0.1914 0.2051 0.061 Uiso 1 1 calc R . .
C39 C 0.6720(3) 0.20839(16) 0.28964(14) 0.0404(7) Uani 1 1 d . . .
H39 H 0.6452 0.2529 0.3028 0.049 Uiso 1 1 calc R . .
C40 C 0.6340(2) 0.25158(13) 0.42344(12) 0.0297(6) Uani 1 1 d . . .
H40A H 0.5891 0.2691 0.3939 0.036 Uiso 1 1 calc R . .
H40B H 0.6558 0.2915 0.4595 0.036 Uiso 1 1 calc R . .
C41 C 0.4675(2) 0.12508(14) 0.36331(13) 0.0320(6) Uani 1 1 d . . .
C42 C 0.4612(3) 0.05408(15) 0.35606(14) 0.0392(7) Uani 1 1 d . . .
H42 H 0.4892 0.0389 0.3877 0.047 Uiso 1 1 calc R . .
C43 C 0.4143(3) 0.00529(17) 0.30288(16) 0.0509(9) Uani 1 1 d . . .
H43 H 0.4102 -0.0433 0.2980 0.061 Uiso 1 1 calc R . .
C44 C 0.3733(3) 0.02726(19) 0.25688(16) 0.0586(10) Uani 1 1 d . . .
H44 H 0.3410 -0.0063 0.2204 0.070 Uiso 1 1 calc R . .
C45 C 0.3793(3) 0.0977(2) 0.26373(16) 0.0585(10) Uani 1 1 d . . .
H45 H 0.3523 0.1123 0.2318 0.070 Uiso 1 1 calc R . .
C46 C 0.4244(3) 0.14744(16) 0.31696(14) 0.0435(8) Uani 1 1 d . . .
H46 H 0.4259 0.1960 0.3218 0.052 Uiso 1 1 calc R . .
C47 C 0.4279(2) 0.23588(14) 0.46369(13) 0.0355(6) Uani 1 1 d . . .
C48 C 0.4226(3) 0.23968(18) 0.51830(14) 0.0448(8) Uani 1 1 d . . .
H48 H 0.4718 0.2141 0.5376 0.054 Uiso 1 1 calc R . .
C49 C 0.3443(3) 0.2814(2) 0.54510(17) 0.0573(9) Uani 1 1 d . . .
H49 H 0.3402 0.2838 0.5824 0.069 Uiso 1 1 calc R . .
C50 C 0.2736(3) 0.31864(18) 0.51694(18) 0.0560(9) Uani 1 1 d . . .
H50 H 0.2209 0.3471 0.5349 0.067 Uiso 1 1 calc R . .
C51 C 0.2795(4) 0.3146(2) 0.4634(2) 0.0715(13) Uani 1 1 d . . .
H51 H 0.2303 0.3403 0.4442 0.086 Uiso 1 1 calc R . .
C52 C 0.3568(3) 0.2733(2) 0.43590(18) 0.0593(10) Uani 1 1 d . . .
H52 H 0.3602 0.2712 0.3985 0.071 Uiso 1 1 calc R . .
Fe2 Fe 0.24552(3) 0.35032(2) 0.070362(17) 0.03058(10) Uani 1 1 d . . .
Cl2 Cl 0.29455(9) 0.23702(4) 0.04956(4) 0.0594(2) Uani 1 1 d . A .
P5 P 0.44123(6) 0.40775(4) 0.19180(3) 0.02942(16) Uani 1 1 d . . .
P6 P 0.18964(6) 0.34890(4) 0.18796(3) 0.03227(17) Uani 1 1 d . . .
P7 P 0.29485(6) 0.36991(4) -0.04503(3) 0.03213(16) Uani 1 1 d . . .
P8 P 0.04923(6) 0.30529(4) -0.04711(3) 0.03567(18) Uani 1 1 d . . .
C53A C 0.4794(3) 0.4376(2) 0.10254(18) 0.0437(10) Uani 0.777(2) 1 d P A 1
H53A H 0.5330 0.4031 0.0886 0.052 Uiso 0.777(2) 1 calc PR A 1
H53B H 0.5288 0.4798 0.1313 0.052 Uiso 0.777(2) 1 calc PR A 1
C54A C 0.4112(4) 0.4565(2) 0.05512(17) 0.0417(9) Uani 0.777(2) 1 d P A 1
H54A H 0.4639 0.4615 0.0304 0.050 Uiso 0.777(2) 1 calc PR A 1
H54B H 0.3828 0.5025 0.0703 0.050 Uiso 0.777(2) 1 calc PR A 1
O3A O 0.1443(7) 0.3634(4) 0.1313(2) 0.0388(11) Uani 0.777(2) 1 d P A 1
O4A O 0.0768(4) 0.3371(4) 0.0162(3) 0.0461(12) Uani 0.777(2) 1 d P A 1
N3A N 0.4009(4) 0.4084(3) 0.1279(2) 0.0254(9) Uani 0.777(2) 1 d P A 1
N4A N 0.3068(8) 0.4033(5) 0.0202(5) 0.0302(16) Uani 0.777(2) 1 d P A 1
C53B C -0.0081(12) 0.3042(9) 0.0423(6) 0.049(4) Uani 0.223(2) 1 d P A 2
H53C H 0.0152 0.2568 0.0384 0.059 Uiso 0.223(2) 1 calc PR A 2
H53D H -0.0942 0.3006 0.0255 0.059 Uiso 0.223(2) 1 calc PR A 2
C54B C 0.0259(14) 0.3524(9) 0.1041(7) 0.054(4) Uani 0.223(2) 1 d P A 2
H54C H 0.0054 0.3994 0.1042 0.065 Uiso 0.223(2) 1 calc PR A 2
H54D H -0.0268 0.3355 0.1242 0.065 Uiso 0.223(2) 1 calc PR A 2
O3 O 0.322(3) 0.4013(19) 0.0230(17) 0.0388(11) Uani 0.223(2) 1 d P A 2
O4 O 0.3810(17) 0.4152(12) 0.1362(9) 0.0461(12) Uani 0.223(2) 1 d P A 2
N3 N 0.056(2) 0.3384(12) 0.0200(12) 0.0254(9) Uani 0.223(2) 1 d P A 2
N4 N 0.151(3) 0.3626(13) 0.1401(12) 0.0302(16) Uani 0.223(2) 1 d P A 2
C55 C 0.5891(2) 0.38034(15) 0.20381(13) 0.0347(6) Uani 1 1 d . A .
C56 C 0.6757(3) 0.41033(17) 0.25387(15) 0.0434(8) Uani 1 1 d . . .
H56 H 0.6590 0.4465 0.2844 0.052 Uiso 1 1 calc R A .
C57 C 0.7867(3) 0.3872(2) 0.25908(18) 0.0544(9) Uani 1 1 d . A .
H57 H 0.8465 0.4080 0.2931 0.065 Uiso 1 1 calc R . .
C58 C 0.8102(3) 0.3352(2) 0.2157(2) 0.0611(11) Uani 1 1 d . . .
H58 H 0.8872 0.3205 0.2193 0.073 Uiso 1 1 calc R A .
C59 C 0.7254(4) 0.3039(2) 0.1675(2) 0.0657(11) Uani 1 1 d . A .
H59 H 0.7418 0.2657 0.1383 0.079 Uiso 1 1 calc R . .
C60 C 0.6128(3) 0.32763(18) 0.16034(17) 0.0524(9) Uani 1 1 d . . .
H60 H 0.5542 0.3073 0.1258 0.063 Uiso 1 1 calc R A .
C61 C 0.4389(2) 0.49049(14) 0.24567(13) 0.0348(6) Uani 1 1 d . A .
C62 C 0.4577(3) 0.49851(16) 0.30302(14) 0.0431(7) Uani 1 1 d . . .
H62 H 0.4783 0.4606 0.3162 0.052 Uiso 1 1 calc R A .
C63 C 0.4461(3) 0.56251(17) 0.34064(17) 0.0535(9) Uani 1 1 d . A .
H63 H 0.4587 0.5687 0.3800 0.064 Uiso 1 1 calc R . .
C64 C 0.4163(3) 0.61735(17) 0.32132(19) 0.0552(10) Uani 1 1 d . . .
H64 H 0.4072 0.6609 0.3474 0.066 Uiso 1 1 calc R A .
C65 C 0.3998(3) 0.60995(17) 0.26551(18) 0.0527(9) Uani 1 1 d . A .
H65 H 0.3806 0.6484 0.2528 0.063 Uiso 1 1 calc R . .
C66 C 0.4108(2) 0.54695(15) 0.22745(15) 0.0427(8) Uani 1 1 d . . .
H66 H 0.3992 0.5419 0.1883 0.051 Uiso 1 1 calc R A .
C67 C 0.3473(2) 0.34108(14) 0.20180(12) 0.0309(6) Uani 1 1 d . A .
H67A H 0.3743 0.3417 0.2415 0.037 Uiso 1 1 calc R . .
H67B H 0.3590 0.2948 0.1767 0.037 Uiso 1 1 calc R . .
C68 C 0.1613(2) 0.41709(15) 0.24693(12) 0.0345(6) Uani 1 1 d . A .
C69 C 0.2086(3) 0.41935(19) 0.30298(14) 0.0453(8) Uani 1 1 d . . .
H69 H 0.2529 0.3835 0.3104 0.054 Uiso 1 1 calc R A .
C70 C 0.1898(3) 0.4747(2) 0.34734(15) 0.0566(10) Uani 1 1 d . A .
H70 H 0.2220 0.4769 0.3854 0.068 Uiso 1 1 calc R . .
C71 C 0.1242(3) 0.52705(19) 0.33689(17) 0.0581(10) Uani 1 1 d . . .
H71 H 0.1117 0.5646 0.3677 0.070 Uiso 1 1 calc R A .
C72 C 0.0776(4) 0.5244(2) 0.28203(18) 0.0615(10) Uani 1 1 d . A .
H72 H 0.0329 0.5602 0.2749 0.074 Uiso 1 1 calc R . .
C73 C 0.0961(3) 0.46914(17) 0.23671(15) 0.0470(8) Uani 1 1 d . . .
H73 H 0.0636 0.4673 0.1987 0.056 Uiso 1 1 calc R A .
C74A C 0.1159(2) 0.26858(14) 0.18567(13) 0.0344(9) Uani 0.777(2) 1 d PG A 1
C75A C 0.1495(4) 0.2394(2) 0.22845(15) 0.110(3) Uani 0.777(2) 1 d PG A 1
H75A H 0.2137 0.2624 0.2601 0.132 Uiso 0.777(2) 1 calc PR A 1
C76A C 0.0891(5) 0.1766(2) 0.2249(2) 0.127(3) Uani 0.777(2) 1 d PG A 1
H76A H 0.1121 0.1567 0.2541 0.152 Uiso 0.777(2) 1 calc PR A 1
C77A C -0.0047(4) 0.14298(18) 0.1785(2) 0.090(2) Uani 0.777(2) 1 d PG A 1
H77A H -0.0460 0.1001 0.1761 0.108 Uiso 0.777(2) 1 calc PR A 1
C78A C -0.0383(3) 0.17212(17) 0.13574(18) 0.0828(18) Uani 0.777(2) 1 d PG A 1
H78A H -0.1025 0.1491 0.1041 0.099 Uiso 0.777(2) 1 calc PR A 1
C79A C 0.0220(3) 0.23492(16) 0.13931(13) 0.0641(13) Uani 0.777(2) 1 d PG A 1
H79A H -0.0009 0.2548 0.1101 0.077 Uiso 0.777(2) 1 calc PR A 1
C74B C 0.1462(8) 0.2579(5) 0.1862(3) 0.0344(9) Uani 0.223(2) 1 d PG A 2
C75B C 0.1134(10) 0.2508(6) 0.2336(4) 0.110(3) Uani 0.223(2) 1 d PG A 2
H75B H 0.1290 0.2894 0.2679 0.132 Uiso 0.223(2) 1 calc PR A 2
C76B C 0.0579(9) 0.1870(7) 0.2309(4) 0.127(3) Uani 0.223(2) 1 d PG A 2
H76B H 0.0355 0.1821 0.2634 0.152 Uiso 0.223(2) 1 calc PR A 2
C77B C 0.0351(9) 0.1305(6) 0.1807(4) 0.090(2) Uani 0.223(2) 1 d PG A 2
H77B H -0.0029 0.0869 0.1789 0.108 Uiso 0.223(2) 1 calc PR A 2
C78B C 0.0678(8) 0.1376(5) 0.1333(4) 0.0828(18) Uani 0.223(2) 1 d PG A 2
H78B H 0.0523 0.0990 0.0990 0.099 Uiso 0.223(2) 1 calc PR A 2
C79B C 0.1234(7) 0.2014(5) 0.1360(3) 0.0641(13) Uani 0.223(2) 1 d PG A 2
H79B H 0.1458 0.2063 0.1035 0.077 Uiso 0.223(2) 1 calc PR A 2
C80 C 0.4302(2) 0.33826(16) -0.06366(12) 0.0430(7) Uani 1 1 d G A .
C81 C 0.4849(3) 0.2933(2) -0.03515(16) 0.0725(12) Uani 1 1 d G . .
H81 H 0.4495 0.2797 -0.0092 0.087 Uiso 1 1 calc R A .
C82 C 0.5886(4) 0.2703(3) -0.0457(2) 0.0885(15) Uani 1 1 d . A .
H82 H 0.6240 0.2389 -0.0279 0.106 Uiso 1 1 calc R . .
C83 C 0.6442(3) 0.2917(2) -0.08212(19) 0.0655(11) Uani 1 1 d . . .
H83 H 0.7182 0.2765 -0.0878 0.079 Uiso 1 1 calc R A .
C84 C 0.5936(4) 0.3330(2) -0.1085(2) 0.0649(11) Uani 1 1 d . A .
H84 H 0.6314 0.3472 -0.1334 0.078 Uiso 1 1 calc R . .
C85 C 0.4846(3) 0.35663(18) -0.10064(17) 0.0535(9) Uani 1 1 d . . .
H85 H 0.4486 0.3854 -0.1210 0.064 Uiso 1 1 calc R A .
C86 C 0.2516(3) 0.42886(17) -0.08413(14) 0.0421(7) Uani 1 1 d . A .
C87 C 0.2551(3) 0.49988(18) -0.05403(17) 0.0521(9) Uani 1 1 d . . .
H87 H 0.2779 0.5161 -0.0137 0.063 Uiso 1 1 calc R A .
C88 C 0.2255(3) 0.5463(2) -0.0828(2) 0.0669(12) Uani 1 1 d . A .
H88 H 0.2279 0.5947 -0.0624 0.080 Uiso 1 1 calc R . .
C89 C 0.1921(4) 0.5222(3) -0.1416(2) 0.0792(15) Uani 1 1 d . . .
H89 H 0.1715 0.5543 -0.1614 0.095 Uiso 1 1 calc R A .
C90 C 0.1882(4) 0.4527(3) -0.1717(2) 0.0737(13) Uani 1 1 d . A .
H90 H 0.1653 0.4372 -0.2120 0.088 Uiso 1 1 calc R . .
C91 C 0.2173(3) 0.4047(2) -0.14382(16) 0.0594(10) Uani 1 1 d . . .
H91 H 0.2140 0.3564 -0.1646 0.071 Uiso 1 1 calc R A .
C92 C 0.1846(2) 0.29377(14) -0.07147(12) 0.0327(6) Uani 1 1 d . A .
H92A H 0.2210 0.2553 -0.0605 0.039 Uiso 1 1 calc R . .
H92B H 0.1636 0.2787 -0.1135 0.039 Uiso 1 1 calc R . .
C93 C -0.0337(2) 0.35912(15) -0.08215(13) 0.0335(6) Uani 1 1 d . A .
C94 C -0.0695(2) 0.41868(16) -0.04797(14) 0.0411(7) Uani 1 1 d . . .
H94 H -0.0541 0.4282 -0.0081 0.049 Uiso 1 1 calc R A .
C95 C -0.1283(3) 0.46482(17) -0.07252(16) 0.0476(8) Uani 1 1 d . A .
H95 H -0.1532 0.5056 -0.0493 0.057 Uiso 1 1 calc R . .
C96 C -0.1498(3) 0.45067(17) -0.13038(16) 0.0471(8) Uani 1 1 d . . .
H96 H -0.1884 0.4822 -0.1471 0.057 Uiso 1 1 calc R A .
C97 C -0.1154(3) 0.39077(19) -0.16425(16) 0.0513(8) Uani 1 1 d . A .
H97 H -0.1321 0.3809 -0.2042 0.062 Uiso 1 1 calc R . .
C98 C -0.0567(3) 0.34492(17) -0.14033(14) 0.0434(7) Uani 1 1 d . . .
H98 H -0.0324 0.3041 -0.1638 0.052 Uiso 1 1 calc R A .
C99A C -0.0372(2) 0.22262(13) -0.06857(13) 0.0430(10) Uani 0.777(2) 1 d PG A 1
C10A C -0.0869(3) 0.20553(16) -0.02879(11) 0.0606(12) Uani 0.777(2) 1 d PG A 1
H10A H -0.0723 0.2372 0.0090 0.073 Uiso 0.777(2) 1 calc PR A 1
C11A C -0.1580(3) 0.14211(19) -0.04426(15) 0.0821(18) Uani 0.777(2) 1 d PG A 1
H11A H -0.1920 0.1304 -0.0171 0.099 Uiso 0.777(2) 1 calc PR A 1
C12A C -0.1794(4) 0.09578(15) -0.09951(17) 0.093(2) Uani 0.777(2) 1 d PG A 1
H12A H -0.2281 0.0524 -0.1101 0.112 Uiso 0.777(2) 1 calc PR A 1
C13A C -0.1297(4) 0.11287(16) -0.13929(13) 0.093(2) Uani 0.777(2) 1 d PG A 1
H13A H -0.1444 0.0812 -0.1771 0.111 Uiso 0.777(2) 1 calc PR A 1
C14A C -0.0586(3) 0.17629(17) -0.12382(12) 0.0683(16) Uani 0.777(2) 1 d PG A 1
H14A H -0.0246 0.1880 -0.1510 0.082 Uiso 0.777(2) 1 calc PR A 1
C99B C -0.0201(5) 0.2091(3) -0.08048(12) 0.0430(10) Uani 0.223(2) 1 d PG A 2
C10B C 0.0282(5) 0.1588(2) -0.05857(9) 0.0606(12) Uani 0.223(2) 1 d PG A 2
H10B H 0.0887 0.1728 -0.0244 0.073 Uiso 0.223(2) 1 calc PR A 2
C11B C -0.0122(6) 0.0882(3) -0.08673(8) 0.0821(18) Uani 0.223(2) 1 d PG A 2
H11B H 0.0208 0.0539 -0.0718 0.099 Uiso 0.223(2) 1 calc PR A 2
C12B C -0.1007(7) 0.0678(3) -0.13678(10) 0.093(2) Uani 0.223(2) 1 d PG A 2
H12B H -0.1283 0.0195 -0.1560 0.112 Uiso 0.223(2) 1 calc PR A 2
C13B C -0.1489(7) 0.1180(3) -0.15869(13) 0.093(2) Uani 0.223(2) 1 d PG A 2
H13B H -0.2094 0.1041 -0.1929 0.111 Uiso 0.223(2) 1 calc PR A 2
C14B C -0.1086(6) 0.1887(3) -0.13054(14) 0.0683(16) Uani 0.223(2) 1 d PG A 2
H14B H -0.1416 0.2230 -0.1455 0.082 Uiso 0.223(2) 1 calc PR A 2
Cl3 Cl 0.46220(6) 0.33303(3) 0.33438(3) 0.04278(19) Uani 1 1 d G . .
Cl4 Cl 0.89616(6) 0.78713(3) 0.21761(3) 0.04258(18) Uani 1 1 d G . .
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'
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'
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'
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 Fe1 N2 79.98(9) . . ?
N1 Fe1 O2 158.19(9) . . ?
N2 Fe1 O2 89.80(8) . . ?
N1 Fe1 O1 90.78(7) . . ?
N2 Fe1 O1 137.26(8) . . ?
O2 Fe1 O1 83.69(7) . . ?
N1 Fe1 Cl1 102.54(7) . . ?
N2 Fe1 Cl1 114.85(6) . . ?
O2 Fe1 Cl1 99.23(6) . . ?
O1 Fe1 Cl1 107.89(6) . . ?
N1 P1 C15 108.91(12) . . ?
N1 P1 C9 113.84(13) . . ?
C15 P1 C9 109.44(12) . . ?
N1 P1 C3 112.93(12) . . ?
C15 P1 C3 103.04(13) . . ?
C9 P1 C3 108.09(12) . . ?
O1 P2 C16 111.69(12) . . ?
O1 P2 C22 110.89(12) . . ?
C16 P2 C22 105.85(12) . . ?
O1 P2 C15 113.00(11) . . ?
C16 P2 C15 109.61(12) . . ?
C22 P2 C15 105.38(13) . . ?
N2 P3 C34 116.10(12) . . ?
N2 P3 C40 107.97(12) . . ?
C34 P3 C40 108.22(13) . . ?
N2 P3 C28 111.21(12) . . ?
C34 P3 C28 105.65(13) . . ?
C40 P3 C28 107.34(12) . . ?
O2 P4 C41 110.40(12) . . ?
O2 P4 C47 110.35(13) . . ?
C41 P4 C47 111.03(13) . . ?
O2 P4 C40 113.54(11) . . ?
C41 P4 C40 107.72(13) . . ?
C47 P4 C40 103.59(13) . . ?
P2 O1 Fe1 121.52(10) . . ?
P4 O2 Fe1 120.62(10) . . ?
C1 N1 P1 120.03(17) . . ?
C1 N1 Fe1 112.32(15) . . ?
P1 N1 Fe1 124.95(13) . . ?
C2 N2 P3 118.20(18) . . ?
C2 N2 Fe1 112.74(16) . . ?
P3 N2 Fe1 122.81(13) . . ?
N1 C1 C2 108.8(2) . . ?
N2 C2 C1 109.3(2) . . ?
C4 C3 C8 119.9(3) . . ?
C4 C3 P1 116.8(2) . . ?
C8 C3 P1 123.3(2) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C7 C6 C5 120.4(3) . . ?
C6 C7 C8 120.4(3) . . ?
C7 C8 C3 119.7(3) . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 P1 118.0(2) . . ?
C10 C9 P1 122.9(2) . . ?
C11 C10 C9 119.2(3) . . ?
C10 C11 C12 121.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
C14 C13 C12 119.7(3) . . ?
C13 C14 C9 121.0(3) . . ?
P1 C15 P2 116.62(15) . . ?
C21 C16 C17 119.7(2) . . ?
C21 C16 P2 118.1(2) . . ?
C17 C16 P2 122.0(2) . . ?
C18 C17 C16 119.5(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 C21 119.5(3) . . ?
C20 C21 C16 120.0(3) . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 P2 122.6(2) . . ?
C27 C22 P2 117.5(2) . . ?
C24 C23 C22 119.8(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 C26 120.3(3) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C22 120.2(3) . . ?
C33 C28 C29 120.4(3) . . ?
C33 C28 P3 122.8(2) . . ?
C29 C28 P3 116.5(2) . . ?
C30 C29 C28 119.7(3) . . ?
C29 C30 C31 120.1(3) . . ?
C32 C31 C30 120.1(3) . . ?
C31 C32 C33 120.2(3) . . ?
C28 C33 C32 119.4(3) . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 P3 122.4(2) . . ?
C35 C34 P3 118.4(2) . . ?
C36 C35 C34 119.9(3) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C38 121.2(3) . . ?
C37 C38 C39 119.8(3) . . ?
C38 C39 C34 120.1(3) . . ?
P3 C40 P4 116.76(14) . . ?
C42 C41 C46 120.0(3) . . ?
C42 C41 P4 118.3(2) . . ?
C46 C41 P4 121.7(2) . . ?
C43 C42 C41 120.1(3) . . ?
C44 C43 C42 120.0(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 120.6(3) . . ?
C45 C46 C41 119.1(3) . . ?
C52 C47 C48 119.8(3) . . ?
C52 C47 P4 121.5(3) . . ?
C48 C47 P4 118.5(2) . . ?
C47 C48 C49 120.0(3) . . ?
C50 C49 C48 119.8(4) . . ?
C51 C50 C49 119.9(3) . . ?
C50 C51 C52 121.3(3) . . ?
C47 C52 C51 119.3(4) . . ?
O4 Fe2 O4A 149.3(6) . . ?
O4 Fe2 N3A 9.6(5) . . ?
O4A Fe2 N3A 155.0(3) . . ?
O4 Fe2 O3A 86.2(5) . . ?
O4A Fe2 O3A 81.6(2) . . ?
N3A Fe2 O3A 95.3(2) . . ?
O4 Fe2 N4A 84.9(7) . . ?
O4A Fe2 N4A 87.1(3) . . ?
N3A Fe2 N4A 79.8(3) . . ?
O3A Fe2 N4A 141.2(3) . . ?
O4 Fe2 O3 81.6(11) . . ?
O4A Fe2 O3 91.9(10) . . ?
N3A Fe2 O3 76.0(10) . . ?
O3A Fe2 O3 144.2(10) . . ?
N4A Fe2 O3 5.1(12) . . ?
O4 Fe2 N4 82.8(9) . . ?
O4A Fe2 N4 86.3(8) . . ?
N3A Fe2 N4 91.6(7) . . ?
O3A Fe2 N4 4.9(9) . . ?
N4A Fe2 N4 143.6(7) . . ?
O3 Fe2 N4 146.1(13) . . ?
O4 Fe2 N3 146.4(9) . . ?
O4A Fe2 N3 6.0(8) . . ?
N3A Fe2 N3 153.5(6) . . ?
O3A Fe2 N3 75.7(7) . . ?
N4A Fe2 N3 91.7(6) . . ?
O3 Fe2 N3 96.6(11) . . ?
N4 Fe2 N3 80.4(10) . . ?
O4 Fe2 Cl2 107.9(6) . . ?
O4A Fe2 Cl2 102.57(19) . . ?
N3A Fe2 Cl2 102.11(12) . . ?
O3A Fe2 Cl2 106.71(19) . . ?
N4A Fe2 Cl2 112.0(3) . . ?
O3 Fe2 Cl2 109.0(10) . . ?
N4 Fe2 Cl2 104.4(7) . . ?
N3 Fe2 Cl2 104.4(6) . . ?
O4 P5 N3A 12.4(7) . . ?
O4 P5 C67 105.8(9) . . ?
N3A P5 C67 110.0(2) . . ?
O4 P5 C61 106.1(9) . . ?
N3A P5 C61 114.33(19) . . ?
C67 P5 C61 108.34(14) . . ?
O4 P5 C55 122.0(7) . . ?
N3A P5 C55 109.69(17) . . ?
C67 P5 C55 104.35(12) . . ?
C61 P5 C55 109.65(13) . . ?
N4 P6 O3A 1.1(13) . . ?
N4 P6 C74A 111.5(11) . . ?
O3A P6 C74A 110.5(3) . . ?
N4 P6 C68 110.2(13) . . ?
O3A P6 C68 111.1(3) . . ?
C74A P6 C68 107.48(14) . . ?
N4 P6 C67 111.9(15) . . ?
O3A P6 C67 112.0(3) . . ?
C74A P6 C67 106.87(13) . . ?
C68 P6 C67 108.71(13) . . ?
N4 P6 C74B 116.2(11) . . ?
O3A P6 C74B 115.1(4) . . ?
C74A P6 C74B 12.9(3) . . ?
C68 P6 C74B 114.5(2) . . ?
C67 P6 C74B 94.1(3) . . ?
N4A P7 O3 6.7(15) . . ?
N4A P7 C86 113.4(4) . . ?
O3 P7 C86 117.4(13) . . ?
N4A P7 C92 108.1(4) . . ?
O3 P7 C92 110.4(13) . . ?
C86 P7 C92 108.95(13) . . ?
N4A P7 C80 114.0(3) . . ?
O3 P7 C80 107.3(12) . . ?
C86 P7 C80 106.24(14) . . ?
C92 P7 C80 105.81(14) . . ?
O4A P8 N3 9.5(10) . . ?
O4A P8 C99A 109.7(3) . . ?
N3 P8 C99A 104.4(8) . . ?
O4A P8 C93 112.1(3) . . ?
N3 P8 C93 107.5(8) . . ?
C99A P8 C93 107.70(14) . . ?
O4A P8 C92 110.54(19) . . ?
N3 P8 C92 120.0(9) . . ?
C99A P8 C92 109.14(14) . . ?
C93 P8 C92 107.57(13) . . ?
O4A P8 C99B 117.9(3) . . ?
N3 P8 C99B 114.1(8) . . ?
C99A P8 C99B 12.6(3) . . ?
C93 P8 C99B 110.46(17) . . ?
C92 P8 C99B 96.8(3) . . ?
N3A C53A C54A 110.1(4) . . ?
C53A C54A N4A 112.6(5) . . ?
P6 O3A Fe2 122.2(4) . . ?
P8 O4A Fe2 124.8(3) . . ?
C53A N3A P5 121.7(4) . . ?
C53A N3A Fe2 114.0(3) . . ?
P5 N3A Fe2 123.1(3) . . ?
C54A N4A P7 118.9(7) . . ?
C54A N4A Fe2 110.6(7) . . ?
P7 N4A Fe2 123.8(5) . . ?
N3 C53B C54B 99.8(16) . . ?
N4 C54B C53B 121.6(18) . . ?
P7 O3 Fe2 121.3(19) . . ?
P5 O4 Fe2 130.5(14) . . ?
C53B N3 P8 117.9(19) . . ?
C53B N3 Fe2 105.9(16) . . ?
P8 N3 Fe2 109.7(12) . . ?
P6 N4 C54B 129(2) . . ?
P6 N4 Fe2 127(2) . . ?
C54B N4 Fe2 97.4(15) . . ?
C60 C55 C56 120.0(3) . . ?
C60 C55 P5 116.6(2) . . ?
C56 C55 P5 123.4(3) . . ?
C57 C56 C55 119.7(3) . . ?
C58 C57 C56 120.2(3) . . ?
C59 C58 C57 120.7(3) . . ?
C58 C59 C60 120.3(4) . . ?
C55 C60 C59 119.0(3) . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 P5 123.0(2) . . ?
C66 C61 P5 117.3(2) . . ?
C63 C62 C61 119.0(3) . . ?
C64 C63 C62 120.3(4) . . ?
C65 C64 C63 120.8(3) . . ?
C64 C65 C66 119.9(3) . . ?
C65 C66 C61 120.5(3) . . ?
P5 C67 P6 116.12(14) . . ?
C73 C68 C69 120.0(3) . . ?
C73 C68 P6 119.3(2) . . ?
C69 C68 P6 120.6(2) . . ?
C70 C69 C68 118.9(3) . . ?
C69 C70 C71 120.9(3) . . ?
C72 C71 C70 120.0(4) . . ?
C71 C72 C73 120.0(4) . . ?
C68 C73 C72 120.2(3) . . ?
C75A C74A C79A 120.0 . . ?
C75A C74A P6 122.04(17) . . ?
C79A C74A P6 117.96(17) . . ?
C76A C75A C74A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C78A C79A C74A 120.0 . . ?
C75B C74B C79B 120.0 . . ?
C75B C74B P6 117.18(13) . . ?
C79B C74B P6 121.5(2) . . ?
C74B C75B C76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C78B C79B C74B 120.0 . . ?
C85 C80 C81 118.4(2) . . ?
C85 C80 P7 125.2(2) . . ?
C81 C80 P7 116.30(11) . . ?
C82 C81 C80 118.9(3) . . ?
C81 C82 C83 121.4(4) . . ?
C84 C83 C82 119.6(4) . . ?
C83 C84 C85 121.5(4) . . ?
C80 C85 C84 120.1(3) . . ?
C87 C86 C91 120.1(3) . . ?
C87 C86 P7 118.7(3) . . ?
C91 C86 P7 121.2(3) . . ?
C88 C87 C86 120.0(4) . . ?
C87 C88 C89 119.6(4) . . ?
C90 C89 C88 121.0(4) . . ?
C89 C90 C91 120.6(4) . . ?
C90 C91 C86 118.7(4) . . ?
P7 C92 P8 115.89(15) . . ?
C98 C93 C94 120.2(3) . . ?
C98 C93 P8 122.5(2) . . ?
C94 C93 P8 117.2(2) . . ?
C93 C94 C95 119.9(3) . . ?
C96 C95 C94 119.6(3) . . ?
C95 C96 C97 120.2(3) . . ?
C96 C97 C98 120.6(3) . . ?
C93 C98 C97 119.5(3) . . ?
C10A C99A C14A 120.0 . . ?
C10A C99A P8 118.11(18) . . ?
C14A C99A P8 121.86(18) . . ?
C99A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A C99A 120.0 . . ?
C10B C99B C14B 120.0 . . ?
C10B C99B P8 119.89(11) . . ?
C14B C99B P8 119.63(8) . . ?
C11B C10B C99B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C13B C14B C99B 120.0 . . ?
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 N1 2.097(2) . ?
Fe1 N2 2.100(2) . ?
Fe1 O2 2.1272(18) . ?
Fe1 O1 2.1317(18) . ?
Fe1 Cl1 2.3323(8) . ?
P1 N1 1.585(2) . ?
P1 C15 1.797(3) . ?
P1 C9 1.808(2) . ?
P1 C3 1.813(3) . ?
P2 O1 1.5040(19) . ?
P2 C16 1.799(3) . ?
P2 C22 1.801(3) . ?
P2 C15 1.807(3) . ?
P3 N2 1.596(2) . ?
P3 C34 1.798(3) . ?
P3 C40 1.803(3) . ?
P3 C28 1.818(3) . ?
P4 O2 1.5065(18) . ?
P4 C41 1.796(3) . ?
P4 C47 1.804(3) . ?
P4 C40 1.809(3) . ?
N1 C1 1.479(3) . ?
N2 C2 1.480(3) . ?
C1 C2 1.510(4) . ?
C3 C4 1.389(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.401(5) . ?
C6 C7 1.362(5) . ?
C7 C8 1.391(4) . ?
C9 C14 1.390(4) . ?
C9 C10 1.411(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.375(4) . ?
C16 C21 1.395(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.371(5) . ?
C19 C20 1.387(5) . ?
C20 C21 1.393(4) . ?
C22 C23 1.388(4) . ?
C22 C27 1.396(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.382(5) . ?
C25 C26 1.390(5) . ?
C26 C27 1.369(5) . ?
C28 C33 1.386(4) . ?
C28 C29 1.398(4) . ?
C29 C30 1.386(4) . ?
C30 C31 1.391(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.398(4) . ?
C34 C39 1.392(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.396(5) . ?
C36 C37 1.367(5) . ?
C37 C38 1.378(5) . ?
C38 C39 1.392(5) . ?
C41 C42 1.386(4) . ?
C41 C46 1.399(4) . ?
C42 C43 1.383(5) . ?
C43 C44 1.381(5) . ?
C44 C45 1.376(5) . ?
C45 C46 1.389(5) . ?
C47 C52 1.379(4) . ?
C47 C48 1.386(4) . ?
C48 C49 1.407(5) . ?
C49 C50 1.379(5) . ?
C50 C51 1.360(6) . ?
C51 C52 1.401(5) . ?
Fe2 O4 2.08(2) . ?
Fe2 O4A 2.095(6) . ?
Fe2 N3A 2.097(6) . ?
Fe2 O3A 2.102(7) . ?
Fe2 N4A 2.112(12) . ?
Fe2 O3 2.12(4) . ?
Fe2 N4 2.24(3) . ?
Fe2 N3 2.26(3) . ?
Fe2 Cl2 2.3127(9) . ?
P5 O4 1.50(2) . ?
P5 N3A 1.601(5) . ?
P5 C67 1.809(3) . ?
P5 C61 1.810(3) . ?
P5 C55 1.821(3) . ?
P6 N4 1.32(3) . ?
P6 O3A 1.552(5) . ?
P6 C74A 1.780(3) . ?
P6 C68 1.798(3) . ?
P6 C67 1.813(3) . ?
P6 C74B 1.870(9) . ?
P7 N4A 1.562(12) . ?
P7 O3 1.60(4) . ?
P7 C86 1.804(3) . ?
P7 C92 1.808(3) . ?
P7 C80 1.823(3) . ?
P8 O4A 1.496(7) . ?
P8 N3 1.62(3) . ?
P8 C99A 1.773(2) . ?
P8 C93 1.803(3) . ?
P8 C92 1.808(3) . ?
P8 C99B 1.922(3) . ?
C53A N3A 1.429(6) . ?
C53A C54A 1.465(5) . ?
C54A N4A 1.498(9) . ?
C53B N3 1.31(3) . ?
C53B C54B 1.53(2) . ?
C54B N4 1.52(3) . ?
C55 C60 1.364(5) . ?
C55 C56 1.388(4) . ?
C56 C57 1.385(4) . ?
C57 C58 1.355(6) . ?
C58 C59 1.351(6) . ?
C59 C60 1.409(5) . ?
C61 C62 1.388(4) . ?
C61 C66 1.388(4) . ?
C62 C63 1.382(5) . ?
C63 C64 1.378(5) . ?
C64 C65 1.354(5) . ?
C65 C66 1.371(5) . ?
C68 C73 1.383(4) . ?
C68 C69 1.404(4) . ?
C69 C70 1.385(5) . ?
C70 C71 1.392(6) . ?
C71 C72 1.372(6) . ?
C72 C73 1.397(5) . ?
C74A C75A 1.3900 . ?
C74A C79A 1.3900 . ?
C75A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C77A C78A 1.3900 . ?
C78A C79A 1.3900 . ?
C74B C75B 1.3900 . ?
C74B C79B 1.3900 . ?
C75B C76B 1.3900 . ?
C76B C77B 1.3900 . ?
C77B C78B 1.3900 . ?
C78B C79B 1.3900 . ?
C80 C85 1.370(4) . ?
C80 C81 1.4236 . ?
C81 C82 1.361(5) . ?
C82 C83 1.396(6) . ?
C83 C84 1.313(6) . ?
C84 C85 1.404(5) . ?
C86 C87 1.396(5) . ?
C86 C91 1.405(5) . ?
C87 C88 1.375(5) . ?
C88 C89 1.385(7) . ?
C89 C90 1.369(7) . ?
C90 C91 1.385(5) . ?
C93 C98 1.384(4) . ?
C93 C94 1.388(4) . ?
C94 C95 1.404(4) . ?
C95 C96 1.377(5) . ?
C96 C97 1.383(5) . ?
C97 C98 1.390(4) . ?
C99A C10A 1.3900 . ?
C99A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C99B C10B 1.3900 . ?
C99B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
