#------------------------------------------------------------------------------
#$Date: 2019-11-25 19:15:08 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131401.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_4131401
loop_
_publ_author_name
'Liu, Liu Leo'
'Cao, Levy L.'
'Shao, Yue'
'Stephan, Douglas W.'
_publ_section_title
;
 Single Electron Delivery to Lewis Pairs: An Avenue to Anions by Small
 Molecule Activation.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10062
_journal_page_last               10071
_journal_paper_doi               10.1021/jacs.7b05120
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C28.92 H16.04 B Cl0.12 F15 Fe0.5 O0.5'
_chemical_formula_weight         699.64
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.704(17)
_cell_angle_beta                 101.940(15)
_cell_angle_gamma                92.541(18)
_cell_formula_units_Z            4
_cell_length_a                   10.481(4)
_cell_length_b                   11.448(5)
_cell_length_c                   24.317(9)
_cell_measurement_reflns_used    2465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.33
_cell_volume                     2847(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.1824
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31266
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1395
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         11602
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5106
_reflns_number_total             11602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05120_si_002.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C28.92 H16.04 B Cl0.12 F15 Fe0.50 O0.50'
_cod_database_code               4131401
_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.
;
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
Fe01 Fe 1.0000 0.0000 0.0000 0.0286(3) Uani 1 2 d S . P . .
Fe02 Fe 0.5000 1.0000 0.5000 0.0386(4) Uani 1 2 d S . P . .
F003 F 0.0827(3) 0.5845(3) 0.36937(12) 0.0277(8) Uani 1 1 d . . . . .
F004 F -0.1156(3) 0.7234(3) 0.37967(12) 0.0287(8) Uani 1 1 d . . . . .
F005 F -0.3683(3) 0.5462(3) 0.34213(12) 0.0290(8) Uani 1 1 d . . . . .
F006 F -0.3538(3) 0.7525(3) 0.29128(12) 0.0305(8) Uani 1 1 d . . . . .
F007 F -0.0502(3) 0.2905(3) 0.22248(13) 0.0329(9) Uani 1 1 d . . . . .
F008 F 0.1720(3) 0.7158(3) 0.26828(13) 0.0327(8) Uani 1 1 d . . . . .
F009 F -0.4012(3) 0.4966(3) 0.21790(13) 0.0313(8) Uani 1 1 d . . . . .
F00A F 0.0230(3) 0.3571(3) 0.40899(13) 0.0339(9) Uani 1 1 d . . . . .
F00B F 0.3325(3) 0.5459(3) 0.36804(13) 0.0358(9) Uani 1 1 d . . . . .
F00C F -0.2089(3) 0.5188(3) 0.15859(13) 0.0360(9) Uani 1 1 d . . . . .
F00D F -0.5643(3) 0.8492(3) 0.23423(15) 0.0399(9) Uani 1 1 d . . . . .
F00E F 0.3923(3) 0.3768(3) 0.29736(14) 0.0422(10) Uani 1 1 d . . . . .
F00F F 0.1975(3) 0.2539(3) 0.22338(14) 0.0389(9) Uani 1 1 d . . . . .
F00G F -0.0236(3) 0.9163(3) 0.44151(14) 0.0422(10) Uani 1 1 d . . . . .
F00H F -0.1452(3) 0.2133(3) 0.31872(14) 0.0363(9) Uani 1 1 d . . . . .
F00I F -0.1712(3) 0.7501(3) 0.12851(14) 0.0401(10) Uani 1 1 d . . . . .
F00J F -0.0024(3) 0.8920(3) 0.22117(14) 0.0390(9) Uani 1 1 d . . . . .
F00K F -0.0364(3) 0.3509(3) 0.50926(13) 0.0418(10) Uani 1 1 d . . . . .
F00L F -0.4246(3) 0.5404(3) 0.44373(13) 0.0386(9) Uani 1 1 d . . . . .
F00M F 0.0790(4) 1.1011(3) 0.39585(16) 0.0515(11) Uani 1 1 d . . . . .
F00N F -0.5745(3) 0.3291(4) 0.16983(15) 0.0468(10) Uani 1 1 d . . . . .
F00O F -0.5813(3) 0.8954(4) 0.12366(15) 0.0516(11) Uani 1 1 d . . . . .
F00P F -0.2580(4) 0.4485(4) 0.52918(14) 0.0514(11) Uani 1 1 d . . . . .
O00Q O -0.1769(4) 0.5847(3) 0.28447(15) 0.0197(9) Uani 1 1 d . . . . .
F00R F 0.0914(4) 1.0853(3) 0.28474(17) 0.0522(11) Uani 1 1 d . . . . .
F00S F 0.3138(3) 0.6093(4) 0.20430(16) 0.0502(11) Uani 1 1 d . . . . .
F00T F -0.0656(4) 0.4151(4) 0.09462(14) 0.0503(11) Uani 1 1 d . . . . .
F00U F -0.3820(4) 0.8449(4) 0.07305(14) 0.0534(12) Uani 1 1 d . . . . .
F00V F 0.1982(4) 0.4568(4) 0.11704(15) 0.0563(12) Uani 1 1 d . . . . .
F00W F -0.3249(4) 0.0471(4) 0.27215(18) 0.0630(12) Uani 1 1 d . . . . .
F00X F -0.5425(4) 0.1022(4) 0.19602(19) 0.0685(14) Uani 1 1 d . . . . .
C00Y C -0.1673(5) 0.4574(5) 0.3695(2) 0.0207(13) Uani 1 1 d . . . . .
C00Z C 0.1065(6) 0.6436(5) 0.2247(2) 0.0226(13) Uani 1 1 d . . . . .
C010 C -0.2792(6) 0.4984(5) 0.3831(2) 0.0225(13) Uani 1 1 d . . . . .
C011 C 0.0025(5) 0.4353(5) 0.2988(2) 0.0196(13) Uani 1 1 d . . . . .
C012 C -0.3588(6) 0.7716(5) 0.2357(2) 0.0252(14) Uani 1 1 d . . . . .
C013 C -0.0638(5) 0.8093(5) 0.3531(2) 0.0237(14) Uani 1 1 d . . . . .
C014 C 0.1075(5) 0.4973(5) 0.3331(2) 0.0223(13) Uani 1 1 d . . . . .
C015 C -0.2533(5) 0.7416(5) 0.2125(2) 0.0224(13) Uani 1 1 d . . . . .
C016 C -0.0896(5) 0.4063(5) 0.4146(2) 0.0247(14) Uani 1 1 d . . . . .
C017 C -0.3134(6) 0.4968(5) 0.4346(2) 0.0281(15) Uani 1 1 d . . . . .
C018 C -0.0183(6) 0.9094(6) 0.3865(2) 0.0284(15) Uani 1 1 d . . . . .
C019 C -0.2667(6) 0.7689(6) 0.1575(2) 0.0297(15) Uani 1 1 d . . . . .
C01A C -0.2587(5) 0.3642(5) 0.2694(2) 0.0210(13) Uani 1 1 d . . . . .
C01B C -0.0277(6) 0.6256(5) 0.2164(2) 0.0250(14) Uani 1 1 d . . . . .
C01C C -0.0597(5) 0.7951(5) 0.2969(2) 0.0218(13) Uani 1 1 d . . . . .
C01D C -0.0790(6) 0.5466(5) 0.1713(2) 0.0263(14) Uani 1 1 d . . . . .
C01E C 0.0408(5) 0.3548(5) 0.2619(2) 0.0244(14) Uani 1 1 d . . . . .
C01F C 0.2363(5) 0.4818(5) 0.3336(2) 0.0234(14) Uani 1 1 d . . . . .
C01G C 0.1679(6) 0.3328(5) 0.2606(2) 0.0266(14) Uani 1 1 d . . . . .
C01H C -0.1189(6) 0.4016(5) 0.4677(2) 0.0300(15) Uani 1 1 d . . . . .
C01I C -0.2298(6) 0.4492(6) 0.4778(2) 0.0318(16) Uani 1 1 d . . . . .
C01J C -0.4673(6) 0.8218(5) 0.2086(2) 0.0282(15) Uani 1 1 d . . . . .
C01K C -0.3720(5) 0.3872(5) 0.2314(2) 0.0223(13) Uani 1 1 d . . . . .
C01L C -0.2502(6) 0.2474(6) 0.2811(2) 0.0301(15) Uani 1 1 d . . . . .
C01M C 0.1821(6) 0.5900(6) 0.1920(3) 0.0318(16) Uani 1 1 d . . . . .
C01N C 0.9958(6) 0.0950(6) -0.0719(2) 0.0333(16) Uani 1 1 d . . . . .
C01O C -0.4656(6) 0.3001(6) 0.2062(2) 0.0320(16) Uani 1 1 d . . . . .
C01P C 1.0577(6) -0.0115(6) -0.0769(2) 0.0337(16) Uani 1 1 d . . . . .
C01Q C 0.2674(5) 0.3966(6) 0.2973(2) 0.0279(15) Uani 1 1 d . . . . .
C01R C -0.3753(6) 0.8203(6) 0.1277(3) 0.0348(16) Uani 1 1 d . . . . .
C01S C -0.0069(7) 0.4916(6) 0.1375(2) 0.0330(16) Uani 1 1 d . . . . .
C01T C 1.0708(7) 0.1593(6) -0.0238(3) 0.0400(18) Uani 1 1 d . . . . .
C01U C 1.1693(7) -0.0103(6) -0.0320(3) 0.0411(18) Uani 1 1 d . . . . .
C01V C -0.3412(6) 0.1595(6) 0.2574(3) 0.0389(17) Uani 1 1 d . . . . .
C01W C 0.6188(6) 0.8741(6) 0.5423(3) 0.0400(17) Uani 1 1 d . . . . .
C01X C -0.4765(6) 0.8469(6) 0.1533(3) 0.0354(16) Uani 1 1 d . . . . .
C01Y C 0.0338(6) 1.0049(6) 0.3638(3) 0.0367(16) Uani 1 1 d . . . . .
C01Z C 0.0399(6) 0.9944(6) 0.3078(3) 0.0331(16) Uani 1 1 d . . . . .
C020 C -0.0069(6) 0.8946(5) 0.2764(3) 0.0287(15) Uani 1 1 d . . . . .
C021 C 0.1269(6) 0.5133(6) 0.1485(2) 0.0339(16) Uani 1 1 d . . . . .
C022 C 1.1755(7) 0.0969(7) 0.0007(3) 0.0449(19) Uani 1 1 d . . . . .
C023 C 0.6657(6) 0.9080(6) 0.4952(3) 0.0397(17) Uani 1 1 d . . . . .
C024 C -0.4506(6) 0.1866(6) 0.2190(3) 0.0407(18) Uani 1 1 d . . . . .
C025 C 0.6704(7) 1.0725(7) 0.5533(4) 0.056(2) Uani 1 1 d . . . . .
C026 C 0.6960(6) 1.0318(6) 0.5010(3) 0.0468(19) Uani 1 1 d . . . . .
C027 C 0.6219(7) 0.9766(8) 0.5795(3) 0.054(2) Uani 1 1 d . . . . .
C028 C 0.6814(7) 0.8260(6) 0.4464(3) 0.052(2) Uani 1 1 d . . . . .
H02A H 0.7159 0.8708 0.4188 0.077 Uiso 1 1 calc R U . . .
H02B H 0.7422 0.7663 0.4604 0.077 Uiso 1 1 calc R U . . .
H02C H 0.5964 0.7880 0.4285 0.077 Uiso 1 1 calc R U . . .
C029 C 0.8789(7) 0.1321(7) -0.1111(3) 0.056(2) Uani 1 1 d . . . . .
H02D H 0.8560 0.2092 -0.0980 0.084 Uiso 1 1 calc R U . . .
H02E H 0.8976 0.1368 -0.1488 0.084 Uiso 1 1 calc R U . . .
H02F H 0.8057 0.0750 -0.1125 0.084 Uiso 1 1 calc R U . . .
B02A B -0.1456(7) 0.4589(6) 0.3042(3) 0.0225(15) Uani 1 1 d . . . . .
C02B C 1.0150(8) -0.1035(7) -0.1242(3) 0.060(2) Uani 1 1 d . . . . .
H02G H 1.0728 -0.1688 -0.1184 0.090 Uiso 1 1 calc R U . . .
H02H H 0.9251 -0.1321 -0.1249 0.090 Uiso 1 1 calc R U . . .
H02I H 1.0192 -0.0696 -0.1601 0.090 Uiso 1 1 calc R U . . .
C02C C 0.5793(7) 0.7510(7) 0.5542(3) 0.057(2) Uani 1 1 d . . . . .
H02J H 0.5502 0.7520 0.5900 0.085 Uiso 1 1 calc R U . . .
H02K H 0.5079 0.7192 0.5238 0.085 Uiso 1 1 calc R U . . .
H02L H 0.6542 0.7018 0.5565 0.085 Uiso 1 1 calc R U . . .
B01 B -0.1233(6) 0.6848(6) 0.2523(3) 0.0207(15) Uani 1 1 d . . . . .
C02E C 0.7508(7) 1.1045(7) 0.4601(4) 0.063(2) Uani 1 1 d . . . . .
H02M H 0.7587 1.0544 0.4273 0.095 Uiso 1 1 calc R U . . .
H02N H 0.6921 1.1669 0.4480 0.095 Uiso 1 1 calc R U . . .
H02O H 0.8371 1.1392 0.4786 0.095 Uiso 1 1 calc R U . . .
C02F C 1.0432(9) 0.2813(7) -0.0049(3) 0.069(3) Uani 1 1 d . . . . .
H02P H 0.9632 0.3058 -0.0291 0.103 Uiso 1 1 calc R U . . .
H02Q H 1.0319 0.2819 0.0342 0.103 Uiso 1 1 calc R U . . .
H02R H 1.1165 0.3357 -0.0073 0.103 Uiso 1 1 calc R U . . .
C02G C 1.2816(8) 0.1356(8) 0.0511(3) 0.070(3) Uani 1 1 d . . . . .
H02S H 1.3432 0.0736 0.0591 0.106 Uiso 1 1 calc R U . . .
H02T H 1.3279 0.2070 0.0432 0.106 Uiso 1 1 calc R U . . .
H02U H 1.2425 0.1513 0.0838 0.106 Uiso 1 1 calc R U . . .
C02H C 1.2689(7) -0.1047(8) -0.0228(3) 0.066(3) Uani 1 1 d . . . . .
H02V H 1.2412 -0.1694 -0.0512 0.099 Uiso 1 1 calc R U . . .
H02W H 1.3545 -0.0713 -0.0261 0.099 Uiso 1 1 calc R U . . .
H02X H 1.2748 -0.1338 0.0149 0.099 Uiso 1 1 calc R U . . .
C02I C 0.6922(8) 1.1968(7) 0.5784(4) 0.078(3) Uani 1 1 d . . . . .
H02Y H 0.6664 1.2009 0.6149 0.118 Uiso 1 1 calc R U . . .
H02Z H 0.7848 1.2216 0.5835 0.118 Uiso 1 1 calc R U . . .
H03A H 0.6395 1.2486 0.5530 0.118 Uiso 1 1 calc R U . . .
C02J C 0.5843(8) 0.9785(8) 0.6363(3) 0.075(3) Uani 1 1 d . . . . .
H03B H 0.5540 0.8995 0.6435 0.113 Uiso 1 1 calc R U . . .
H03C H 0.6603 1.0050 0.6657 0.113 Uiso 1 1 calc R U . . .
H03D H 0.5141 1.0322 0.6366 0.113 Uiso 1 1 calc R U . . .
Cl1A Cl 0.3371(10) 0.6370(9) 0.0458(4) 0.038(2) Uani 0.157(3) 1 d D U P A -1
C1SA C 0.3973(14) 0.5919(11) 0.0233(6) 0.042(2) Uani 0.157(3) 1 d G U P A -1
C2SA C 0.409(2) 0.6109(18) -0.0315(6) 0.040(2) Uani 0.157(3) 1 d DG U P A -1
H2SA H 0.3584 0.6671 -0.0523 0.048 Uiso 0.157(3) 1 calc R U P A -1
C3SA C 0.496(3) 0.548(2) -0.0559(7) 0.040(2) Uani 0.157(3) 1 d G U P A -1
H3SA H 0.5037 0.5607 -0.0933 0.048 Uiso 0.157(3) 1 calc R U P A -1
C4SA C 0.570(3) 0.466(2) -0.0255(8) 0.042(3) Uani 0.157(3) 1 d G U P A -1
H4SA H 0.6289 0.4223 -0.0421 0.051 Uiso 0.157(3) 1 calc R U P A -1
C5SA C 0.5579(19) 0.4465(16) 0.0293(7) 0.045(3) Uani 0.157(3) 1 d G U P A -1
H5SA H 0.6087 0.3903 0.0501 0.054 Uiso 0.157(3) 1 calc R U P A -1
C6SA C 0.4716(14) 0.5097(11) 0.0537(5) 0.049(2) Uani 0.5 1 d DG U P A -1
H6SA H 0.4634 0.4967 0.0911 0.059 Uiso 0.5 1 calc R U P A -1
Cl1B Cl 0.3886(12) 0.6713(12) -0.0741(5) 0.013(3) Uiso 0.093(3) 1 d D U P A -2
C1SB C 0.461(2) 0.579(3) -0.0496(9) 0.040(3) Uani 0.093(3) 1 d G U P A -2
C2SB C 0.524(4) 0.509(3) -0.0825(12) 0.041(3) Uani 0.093(3) 1 d DG U P A -2
H2SB H 0.5172 0.5224 -0.1212 0.050 Uiso 0.093(3) 1 calc R U P A -2
C3SB C 0.598(5) 0.419(4) -0.0588(17) 0.042(3) Uani 0.093(3) 1 d G U P A -2
H3SB H 0.6409 0.3708 -0.0813 0.050 Uiso 0.093(3) 1 calc R U P A -2
C4SB C 0.608(4) 0.399(4) -0.0022(17) 0.043(3) Uani 0.093(3) 1 d G U P A -2
H4SB H 0.6579 0.3371 0.0140 0.052 Uiso 0.093(3) 1 calc R U P A -2
C5SB C 0.544(5) 0.469(4) 0.0307(13) 0.044(3) Uani 0.093(3) 1 d G U P A -2
H5SB H 0.5512 0.4550 0.0695 0.053 Uiso 0.093(3) 1 calc R U P A -2
C6SB C 0.471(5) 0.559(4) 0.0070(10) 0.043(2) Uani 0.093(3) 1 d DG U P A -2
H6SB H 0.4275 0.6066 0.0295 0.051 Uiso 0.093(3) 1 calc R U P A -2
H1 H -0.221(6) 0.620(6) 0.303(3) 0.051 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 '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'
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
C01P Fe01 C01P 180.0 2_755 .
C01P Fe01 C01U 140.0(2) 2_755 .
C01P Fe01 C01U 40.0(2) . .
C01P Fe01 C01U 40.0(2) 2_755 2_755
C01P Fe01 C01U 140.0(2) . 2_755
C01U Fe01 C01U 180.0(3) . 2_755
C01P Fe01 C01T 113.9(2) 2_755 .
C01P Fe01 C01T 66.1(2) . .
C01U Fe01 C01T 65.5(3) . .
C01U Fe01 C01T 114.5(3) 2_755 .
C01P Fe01 C01T 66.1(2) 2_755 2_755
C01P Fe01 C01T 113.9(2) . 2_755
C01U Fe01 C01T 114.5(3) . 2_755
C01U Fe01 C01T 65.5(3) 2_755 2_755
C01T Fe01 C01T 180.0 . 2_755
C01P Fe01 C01N 39.7(2) 2_755 2_755
C01P Fe01 C01N 140.3(2) . 2_755
C01U Fe01 C01N 113.4(2) . 2_755
C01U Fe01 C01N 66.6(2) 2_755 2_755
C01T Fe01 C01N 140.4(2) . 2_755
C01T Fe01 C01N 39.6(2) 2_755 2_755
C01P Fe01 C01N 140.3(2) 2_755 .
C01P Fe01 C01N 39.7(2) . .
C01U Fe01 C01N 66.6(2) . .
C01U Fe01 C01N 113.4(2) 2_755 .
C01T Fe01 C01N 39.6(2) . .
C01T Fe01 C01N 140.4(2) 2_755 .
C01N Fe01 C01N 180.0(3) 2_755 .
C01P Fe01 C022 66.8(3) 2_755 2_755
C01P Fe01 C022 113.2(3) . 2_755
C01U Fe01 C022 140.3(3) . 2_755
C01U Fe01 C022 39.7(3) 2_755 2_755
C01T Fe01 C022 141.5(3) . 2_755
C01T Fe01 C022 38.5(3) 2_755 2_755
C01N Fe01 C022 66.3(2) 2_755 2_755
C01N Fe01 C022 113.7(2) . 2_755
C01P Fe01 C022 113.2(3) 2_755 .
C01P Fe01 C022 66.8(3) . .
C01U Fe01 C022 39.7(3) . .
C01U Fe01 C022 140.3(3) 2_755 .
C01T Fe01 C022 38.5(3) . .
C01T Fe01 C022 141.5(3) 2_755 .
C01N Fe01 C022 113.7(2) 2_755 .
C01N Fe01 C022 66.3(2) . .
C022 Fe01 C022 180.0(4) 2_755 .
C026 Fe02 C026 180.0 2_676 .
C026 Fe02 C025 39.8(3) 2_676 2_676
C026 Fe02 C025 140.2(3) . 2_676
C026 Fe02 C025 140.2(3) 2_676 .
C026 Fe02 C025 39.8(3) . .
C025 Fe02 C025 180.0 2_676 .
C026 Fe02 C023 40.3(3) 2_676 2_676
C026 Fe02 C023 139.7(3) . 2_676
C025 Fe02 C023 66.5(3) 2_676 2_676
C025 Fe02 C023 113.5(3) . 2_676
C026 Fe02 C023 139.7(3) 2_676 .
C026 Fe02 C023 40.3(3) . .
C025 Fe02 C023 113.5(3) 2_676 .
C025 Fe02 C023 66.5(3) . .
C023 Fe02 C023 180.0 2_676 .
C026 Fe02 C01W 113.1(3) 2_676 .
C026 Fe02 C01W 66.9(3) . .
C025 Fe02 C01W 113.6(3) 2_676 .
C025 Fe02 C01W 66.4(3) . .
C023 Fe02 C01W 141.0(2) 2_676 .
C023 Fe02 C01W 39.0(2) . .
C026 Fe02 C01W 66.9(3) 2_676 2_676
C026 Fe02 C01W 113.1(3) . 2_676
C025 Fe02 C01W 66.4(3) 2_676 2_676
C025 Fe02 C01W 113.6(3) . 2_676
C023 Fe02 C01W 39.0(2) 2_676 2_676
C023 Fe02 C01W 141.0(2) . 2_676
C01W Fe02 C01W 180.0 . 2_676
C026 Fe02 C027 66.9(3) 2_676 2_676
C026 Fe02 C027 113.1(3) . 2_676
C025 Fe02 C027 39.4(3) 2_676 2_676
C025 Fe02 C027 140.6(3) . 2_676
C023 Fe02 C027 66.3(3) 2_676 2_676
C023 Fe02 C027 113.7(3) . 2_676
C01W Fe02 C027 140.2(3) . 2_676
C01W Fe02 C027 39.8(3) 2_676 2_676
C026 Fe02 C027 113.1(3) 2_676 .
C026 Fe02 C027 66.9(3) . .
C025 Fe02 C027 140.6(3) 2_676 .
C025 Fe02 C027 39.4(3) . .
C023 Fe02 C027 113.7(3) 2_676 .
C023 Fe02 C027 66.3(3) . .
C01W Fe02 C027 39.8(3) . .
C01W Fe02 C027 140.2(3) 2_676 .
C027 Fe02 C027 180.0 2_676 .
B01 O00Q B02A 141.0(4) . .
B01 O00Q H1 102(5) . .
B02A O00Q H1 114(5) . .
C010 C00Y C016 112.0(5) . .
C010 C00Y B02A 120.5(5) . .
C016 C00Y B02A 127.2(5) . .
F008 C00Z C01M 115.8(5) . .
F008 C00Z C01B 120.0(5) . .
C01M C00Z C01B 124.2(5) . .
C017 C010 F005 114.6(5) . .
C017 C010 C00Y 126.8(5) . .
F005 C010 C00Y 118.7(5) . .
C014 C011 C01E 112.3(5) . .
C014 C011 B02A 121.0(5) . .
C01E C011 B02A 126.7(5) . .
C01J C012 F006 115.7(5) . .
C01J C012 C015 125.9(5) . .
F006 C012 C015 118.3(5) . .
F004 C013 C01C 121.1(5) . .
F004 C013 C018 114.7(5) . .
C01C C013 C018 124.2(6) . .
C01F C014 F003 115.9(5) . .
C01F C014 C011 125.9(5) . .
F003 C014 C011 118.1(5) . .
C019 C015 C012 113.2(5) . .
C019 C015 B01 126.4(5) . .
C012 C015 B01 120.3(5) . .
F00A C016 C01H 115.1(5) . .
F00A C016 C00Y 120.9(5) . .
C01H C016 C00Y 124.0(6) . .
F00L C017 C010 122.2(5) . .
F00L C017 C01I 119.7(5) . .
C010 C017 C01I 118.1(6) . .
F00G C018 C013 120.8(6) . .
F00G C018 C01Y 119.0(5) . .
C013 C018 C01Y 120.2(6) . .
F00I C019 C015 121.6(5) . .
F00I C019 C01R 115.0(5) . .
C015 C019 C01R 123.4(6) . .
C01L C01A C01K 113.5(5) . .
C01L C01A B02A 118.6(5) . .
C01K C01A B02A 127.6(5) . .
C00Z C01B C01D 112.7(5) . .
C00Z C01B B01 127.4(5) . .
C01D C01B B01 119.9(5) . .
C013 C01C C020 113.0(5) . .
C013 C01C B01 127.7(5) . .
C020 C01C B01 118.9(5) . .
F00C C01D C01S 115.7(5) . .
F00C C01D C01B 119.4(5) . .
C01S C01D C01B 124.9(6) . .
F007 C01E C01G 114.5(5) . .
F007 C01E C011 120.4(5) . .
C01G C01E C011 125.0(5) . .
F00B C01F C014 122.3(5) . .
F00B C01F C01Q 119.1(5) . .
C014 C01F C01Q 118.6(5) . .
F00F C01G C01E 121.7(5) . .
F00F C01G C01Q 119.3(5) . .
C01E C01G C01Q 119.0(5) . .
F00K C01H C01I 120.6(5) . .
F00K C01H C016 119.7(6) . .
C01I C01H C016 119.7(5) . .
F00P C01I C01H 120.7(5) . .
F00P C01I C017 120.0(6) . .
C01H C01I C017 119.3(5) . .
F00D C01J C012 122.2(5) . .
F00D C01J C01X 119.2(5) . .
C012 C01J C01X 118.6(6) . .
F009 C01K C01A 121.9(5) . .
F009 C01K C01O 115.1(5) . .
C01A C01K C01O 123.0(6) . .
F00H C01L C01V 115.6(6) . .
F00H C01L C01A 119.5(5) . .
C01V C01L C01A 124.9(6) . .
F00S C01M C021 119.0(5) . .
F00S C01M C00Z 120.4(6) . .
C021 C01M C00Z 120.6(6) . .
C01P C01N C01T 106.6(6) . .
C01P C01N C029 125.8(6) . .
C01T C01N C029 127.5(7) . .
C01P C01N Fe01 69.6(3) . .
C01T C01N Fe01 70.0(3) . .
C029 C01N Fe01 127.2(4) . .
F00N C01O C024 119.7(6) . .
F00N C01O C01K 119.8(6) . .
C024 C01O C01K 120.5(6) . .
C01N C01P C01U 107.8(6) . .
C01N C01P C02B 124.6(6) . .
C01U C01P C02B 127.5(7) . .
C01N C01P Fe01 70.7(3) . .
C01U C01P Fe01 70.2(3) . .
C02B C01P Fe01 127.7(5) . .
F00E C01Q C01F 120.5(5) . .
F00E C01Q C01G 120.5(6) . .
C01F C01Q C01G 119.0(5) . .
F00U C01R C01X 119.6(6) . .
F00U C01R C019 120.2(6) . .
C01X C01R C019 120.2(6) . .
F00T C01S C01D 120.6(6) . .
F00T C01S C021 120.2(5) . .
C01D C01S C021 119.2(6) . .
C022 C01T C01N 110.3(6) . .
C022 C01T C02F 125.5(7) . .
C01N C01T C02F 124.2(7) . .
C022 C01T Fe01 71.2(4) . .
C01N C01T Fe01 70.4(4) . .
C02F C01T Fe01 127.8(5) . .
C022 C01U C01P 108.0(6) . .
C022 C01U C02H 126.1(7) . .
C01P C01U C02H 125.8(7) . .
C022 C01U Fe01 70.8(4) . .
C01P C01U Fe01 69.9(4) . .
C02H C01U Fe01 127.6(5) . .
F00W C01V C01L 120.6(6) . .
F00W C01V C024 120.2(6) . .
C01L C01V C024 119.3(6) . .
C023 C01W C027 108.1(7) . .
C023 C01W C02C 126.3(6) . .
C027 C01W C02C 125.5(7) . .
C023 C01W Fe02 69.8(4) . .
C027 C01W Fe02 70.4(4) . .
C02C C01W Fe02 128.1(5) . .
F00O C01X C01R 119.4(6) . .
F00O C01X C01J 122.0(6) . .
C01R C01X C01J 118.6(6) . .
F00M C01Y C01Z 121.9(6) . .
F00M C01Y C018 120.6(6) . .
C01Z C01Y C018 117.5(6) . .
F00R C01Z C020 120.8(6) . .
F00R C01Z C01Y 118.9(6) . .
C020 C01Z C01Y 120.3(6) . .
F00J C020 C01Z 117.1(5) . .
F00J C020 C01C 118.1(5) . .
C01Z C020 C01C 124.8(6) . .
F00V C021 C01M 122.0(6) . .
F00V C021 C01S 119.4(6) . .
C01M C021 C01S 118.5(5) . .
C01T C022 C01U 107.3(6) . .
C01T C022 C02G 127.2(8) . .
C01U C022 C02G 125.4(8) . .
C01T C022 Fe01 70.3(4) . .
C01U C022 Fe01 69.5(4) . .
C02G C022 Fe01 127.5(5) . .
C01W C023 C026 108.6(6) . .
C01W C023 C028 125.1(6) . .
C026 C023 C028 126.3(7) . .
C01W C023 Fe02 71.3(4) . .
C026 C023 Fe02 68.9(4) . .
C028 C023 Fe02 125.9(5) . .
F00X C024 C01O 120.9(6) . .
F00X C024 C01V 120.3(6) . .
C01O C024 C01V 118.8(6) . .
C026 C025 C027 109.0(7) . .
C026 C025 C02I 126.2(8) . .
C027 C025 C02I 124.8(8) . .
C026 C025 Fe02 69.2(4) . .
C027 C025 Fe02 71.5(4) . .
C02I C025 Fe02 126.1(5) . .
C025 C026 C023 107.3(7) . .
C025 C026 C02E 126.4(7) . .
C023 C026 C02E 126.2(7) . .
C025 C026 Fe02 71.0(4) . .
C023 C026 Fe02 70.8(4) . .
C02E C026 Fe02 125.4(5) . .
C025 C027 C01W 107.0(7) . .
C025 C027 C02J 127.4(8) . .
C01W C027 C02J 125.5(8) . .
C025 C027 Fe02 69.1(4) . .
C01W C027 Fe02 69.7(4) . .
C02J C027 Fe02 127.7(5) . .
C023 C028 H02A 109.5 . .
C023 C028 H02B 109.5 . .
H02A C028 H02B 109.5 . .
C023 C028 H02C 109.5 . .
H02A C028 H02C 109.5 . .
H02B C028 H02C 109.5 . .
C01N C029 H02D 109.5 . .
C01N C029 H02E 109.5 . .
H02D C029 H02E 109.5 . .
C01N C029 H02F 109.5 . .
H02D C029 H02F 109.5 . .
H02E C029 H02F 109.5 . .
O00Q B02A C011 108.2(5) . .
O00Q B02A C01A 109.3(4) . .
C011 B02A C01A 115.9(5) . .
O00Q B02A C00Y 106.2(4) . .
C011 B02A C00Y 113.2(5) . .
C01A B02A C00Y 103.6(5) . .
C01P C02B H02G 109.5 . .
C01P C02B H02H 109.5 . .
H02G C02B H02H 109.5 . .
C01P C02B H02I 109.5 . .
H02G C02B H02I 109.5 . .
H02H C02B H02I 109.5 . .
C01W C02C H02J 109.5 . .
C01W C02C H02K 109.5 . .
H02J C02C H02K 109.5 . .
C01W C02C H02L 109.5 . .
H02J C02C H02L 109.5 . .
H02K C02C H02L 109.5 . .
O00Q B01 C01B 106.6(5) . .
O00Q B01 C01C 109.8(4) . .
C01B B01 C01C 116.6(5) . .
O00Q B01 C015 106.8(4) . .
C01B B01 C015 113.6(4) . .
C01C B01 C015 102.9(5) . .
C026 C02E H02M 109.5 . .
C026 C02E H02N 109.5 . .
H02M C02E H02N 109.5 . .
C026 C02E H02O 109.5 . .
H02M C02E H02O 109.5 . .
H02N C02E H02O 109.5 . .
C01T C02F H02P 109.5 . .
C01T C02F H02Q 109.5 . .
H02P C02F H02Q 109.5 . .
C01T C02F H02R 109.5 . .
H02P C02F H02R 109.5 . .
H02Q C02F H02R 109.5 . .
C022 C02G H02S 109.5 . .
C022 C02G H02T 109.5 . .
H02S C02G H02T 109.5 . .
C022 C02G H02U 109.5 . .
H02S C02G H02U 109.5 . .
H02T C02G H02U 109.5 . .
C01U C02H H02V 109.5 . .
C01U C02H H02W 109.5 . .
H02V C02H H02W 109.5 . .
C01U C02H H02X 109.5 . .
H02V C02H H02X 109.5 . .
H02W C02H H02X 109.5 . .
C025 C02I H02Y 109.5 . .
C025 C02I H02Z 109.5 . .
H02Y C02I H02Z 109.5 . .
C025 C02I H03A 109.5 . .
H02Y C02I H03A 109.5 . .
H02Z C02I H03A 109.5 . .
C027 C02J H03B 109.5 . .
C027 C02J H03C 109.5 . .
H03B C02J H03C 109.5 . .
C027 C02J H03D 109.5 . .
H03B C02J H03D 109.5 . .
H03C C02J H03D 109.5 . .
C1SA Cl1A C6SA 37.9(5) . .
C1SA Cl1A C2SA 31.2(6) . .
C6SA Cl1A C2SA 69.1(5) . .
Cl1A C1SA C2SA 125.7(9) . .
Cl1A C1SA C6SA 114.3(9) . .
C2SA C1SA C6SA 120.0 . .
C1SA C2SA C3SA 120.0 . .
C1SA C2SA Cl1A 23.1(4) . .
C3SA C2SA Cl1A 143.1(4) . .
C1SA C2SA H2SA 120.0 . .
C3SA C2SA H2SA 120.0 . .
Cl1A C2SA H2SA 96.9 . .
C4SA C3SA C2SA 120.0 . .
C4SA C3SA H3SA 120.0 . .
C2SA C3SA H3SA 120.0 . .
C5SA C4SA C3SA 120.0 . .
C5SA C4SA H4SA 120.0 . .
C3SA C4SA H4SA 120.0 . .
C6SA C5SA C4SA 120.0 . .
C6SA C5SA H5SA 120.0 . .
C4SA C5SA H5SA 120.0 . .
C5SA C6SA C1SA 120.0 . .
C5SA C6SA Cl1A 147.8(5) . .
C1SA C6SA Cl1A 27.8(5) . .
C5SA C6SA H6SA 120.0 . .
C1SA C6SA H6SA 120.0 . .
Cl1A C6SA H6SA 92.2 . .
C2SB C1SB C6SB 120.0 . .
C2SB C1SB Cl1B 119.2(8) . .
C6SB C1SB Cl1B 120.7(8) . .
C1SB C2SB C3SB 120.0 . .
C1SB C2SB H2SB 120.0 . .
C3SB C2SB H2SB 120.0 . .
C2SB C3SB C4SB 120.0 . .
C2SB C3SB H3SB 120.0 . .
C4SB C3SB H3SB 120.0 . .
C5SB C4SB C3SB 120.0 . .
C5SB C4SB H4SB 120.0 . .
C3SB C4SB H4SB 120.0 . .
C4SB C5SB C6SB 120.0 . .
C4SB C5SB H5SB 120.0 . .
C6SB C5SB H5SB 120.0 . .
C5SB C6SB C1SB 120.0 . .
C5SB C6SB H6SB 120.0 . .
C1SB C6SB H6SB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 C01P 2.082(6) 2_755
Fe01 C01P 2.082(6) .
Fe01 C01U 2.086(7) .
Fe01 C01U 2.086(7) 2_755
Fe01 C01T 2.090(7) .
Fe01 C01T 2.090(7) 2_755
Fe01 C01N 2.095(6) 2_755
Fe01 C01N 2.095(6) .
Fe01 C022 2.103(7) 2_755
Fe01 C022 2.103(7) .
Fe02 C026 2.065(6) 2_676
Fe02 C026 2.065(6) .
Fe02 C025 2.090(7) 2_676
Fe02 C025 2.090(7) .
Fe02 C023 2.092(6) 2_676
Fe02 C023 2.092(6) .
Fe02 C01W 2.111(7) .
Fe02 C01W 2.111(7) 2_676
Fe02 C027 2.121(7) 2_676
Fe02 C027 2.121(7) .
F003 C014 1.369(6) .
F004 C013 1.356(6) .
F005 C010 1.370(6) .
F006 C012 1.370(6) .
F007 C01E 1.365(6) .
F008 C00Z 1.358(6) .
F009 C01K 1.341(7) .
F00A C016 1.360(6) .
F00B C01F 1.336(6) .
F00C C01D 1.352(6) .
F00D C01J 1.339(7) .
F00E C01Q 1.339(6) .
F00F C01G 1.340(6) .
F00G C018 1.348(6) .
F00H C01L 1.362(7) .
F00I C019 1.356(7) .
F00J C020 1.353(7) .
F00K C01H 1.358(6) .
F00L C017 1.344(7) .
F00M C01Y 1.328(7) .
F00N C01O 1.357(7) .
F00O C01X 1.340(7) .
F00P C01I 1.343(6) .
O00Q B01 1.565(7) .
O00Q B02A 1.567(8) .
O00Q H1 0.81(7) .
F00R C01Z 1.349(7) .
F00S C01M 1.356(7) .
F00T C01S 1.353(7) .
F00U C01R 1.359(6) .
F00V C021 1.341(6) .
F00W C01V 1.361(7) .
F00X C024 1.349(7) .
C00Y C010 1.379(8) .
C00Y C016 1.393(8) .
C00Y B02A 1.651(8) .
C00Z C01M 1.377(8) .
C00Z C01B 1.384(8) .
C010 C017 1.372(8) .
C011 C014 1.381(7) .
C011 C01E 1.387(8) .
C011 B02A 1.617(9) .
C012 C01J 1.358(8) .
C012 C015 1.390(8) .
C013 C01C 1.377(7) .
C013 C018 1.380(8) .
C014 C01F 1.367(8) .
C015 C019 1.369(7) .
C015 B01 1.675(8) .
C016 C01H 1.390(8) .
C017 C01I 1.372(8) .
C018 C01Y 1.389(9) .
C019 C01R 1.387(8) .
C01A C01L 1.383(8) .
C01A C01K 1.389(8) .
C01A B02A 1.637(9) .
C01B C01D 1.390(8) .
C01B B01 1.610(8) .
C01C C020 1.401(8) .
C01C B01 1.648(8) .
C01D C01S 1.376(8) .
C01E C01G 1.372(8) .
C01F C01Q 1.379(8) .
C01G C01Q 1.380(8) .
C01H C01I 1.367(9) .
C01J C01X 1.374(8) .
C01K C01O 1.393(8) .
C01L C01V 1.374(8) .
C01M C021 1.355(8) .
C01N C01P 1.418(9) .
C01N C01T 1.418(9) .
C01N C029 1.482(9) .
C01O C024 1.358(9) .
C01P C01U 1.424(9) .
C01P C02B 1.505(9) .
C01R C01X 1.375(9) .
C01S C021 1.381(9) .
C01T C022 1.382(10) .
C01T C02F 1.510(9) .
C01U C022 1.422(10) .
C01U C02H 1.527(10) .
C01V C024 1.377(9) .
C01W C023 1.402(9) .
C01W C027 1.442(9) .
C01W C02C 1.509(10) .
C01Y C01Z 1.376(9) .
C01Z C020 1.358(8) .
C022 C02G 1.509(9) .
C023 C026 1.433(9) .
C023 C028 1.518(9) .
C025 C026 1.414(10) .
C025 C027 1.420(11) .
C025 C02I 1.510(10) .
C026 C02E 1.511(10) .
C027 C02J 1.514(10) .
C028 H02A 0.9800 .
C028 H02B 0.9800 .
C028 H02C 0.9800 .
C029 H02D 0.9800 .
C029 H02E 0.9800 .
C029 H02F 0.9800 .
C02B H02G 0.9800 .
C02B H02H 0.9800 .
C02B H02I 0.9800 .
C02C H02J 0.9800 .
C02C H02K 0.9800 .
C02C H02L 0.9800 .
C02E H02M 0.9800 .
C02E H02N 0.9800 .
C02E H02O 0.9800 .
C02F H02P 0.9800 .
C02F H02Q 0.9800 .
C02F H02R 0.9800 .
C02G H02S 0.9800 .
C02G H02T 0.9800 .
C02G H02U 0.9800 .
C02H H02V 0.9800 .
C02H H02W 0.9800 .
C02H H02X 0.9800 .
C02I H02Y 0.9800 .
C02I H02Z 0.9800 .
C02I H03A 0.9800 .
C02J H03B 0.9800 .
C02J H03C 0.9800 .
C02J H03D 0.9800 .
Cl1A C1SA 1.053(18) .
Cl1A C6SA 2.061(15) .
Cl1A C2SA 2.180(19) .
C1SA C2SA 1.3900 .
C1SA C6SA 1.3900 .
C2SA C3SA 1.3900 .
C2SA H2SA 0.9500 .
C3SA C4SA 1.3900 .
C3SA H3SA 0.9500 .
C4SA C5SA 1.3900 .
C4SA H4SA 0.9500 .
C5SA C6SA 1.3900 .
C5SA H5SA 0.9500 .
C6SA H6SA 0.9500 .
Cl1B C1SB 1.41(3) .
C1SB C2SB 1.3900 .
C1SB C6SB 1.3900 .
C2SB C3SB 1.3900 .
C2SB H2SB 0.9500 .
C3SB C4SB 1.3900 .
C3SB H3SB 0.9500 .
C4SB C5SB 1.3900 .
C4SB H4SB 0.9500 .
C5SB C6SB 1.3900 .
C5SB H5SB 0.9500 .
C6SB H6SB 0.9500 .
