#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:55:07 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1146 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700026.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_7700026
loop_
_publ_author_name
'Ono, Kosuke'
'Tohyama, Yohei'
'Uchikura, Tatsuhiro'
'Kikuchi, Yuji'
'Fujii, Kotaro'
'Uekusa, Hidehiro'
'Iwasawa, Nobuharu'
_publ_section_title
;
 Control of the reversibility during boronic ester formation: application
 to the construction of ferrocene dimers and trimers
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              2370
_journal_page_last               2376
_journal_paper_doi               10.1039/C6DT04845E
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H52 B4 Fe2 O8, (C H Cl3)2'
_chemical_formula_sum            'C54 H54 B4 Cl6 Fe2 O8'
_chemical_formula_weight         1198.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.3670(10)
_cell_angle_beta                 70.676(2)
_cell_angle_gamma                83.183(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5229(6)
_cell_length_b                   14.4999(8)
_cell_length_c                   18.9095(11)
_cell_measurement_reflns_used    27014
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      3.092
_cell_volume                     2709.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Mercury 3.9 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2004 (Burla, 2005)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector System'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.092
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Rigaku ultraX18'
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²+1.7931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9038
_reflns_number_total             12297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04845e2.cif
_cod_data_source_block           shelx
_cod_database_code               7700026
_shelx_shelxl_version_number     2016/6
_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   0.903
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74883(4) 0.04384(3) 0.51213(3) 0.02845(13) Uani 1 1 d . . . . .
Fe2 Fe 1.09767(4) 0.24719(3) 0.09924(3) 0.02976(13) Uani 1 1 d . . . . .
Cl1 Cl 0.5402(2) 0.16982(15) 0.1428(2) 0.1619(12) Uani 1 1 d . . . . .
Cl2 Cl 0.76280(16) 0.27174(16) 0.02624(13) 0.1042(6) Uani 1 1 d . . . . .
Cl3 Cl 0.54498(14) 0.38522(11) 0.06064(9) 0.0818(4) Uani 1 1 d . . . . .
Cl4 Cl 1.16003(13) 0.38593(13) 0.32762(10) 0.0814(4) Uani 1 1 d . . . . .
Cl5 Cl 1.11816(15) 0.59891(12) 0.24815(13) 0.1058(6) Uani 1 1 d . . . . .
Cl6 Cl 1.27541(13) 0.49310(15) 0.15270(10) 0.0915(5) Uani 1 1 d . . . . .
O1 O 1.3366(2) 0.06825(17) 0.03558(14) 0.0321(5) Uani 1 1 d . . . . .
O2 O 1.1756(2) 0.05984(16) -0.00800(13) 0.0301(5) Uani 1 1 d . . . . .
O3 O 0.7450(2) -0.08134(17) 0.35409(14) 0.0329(5) Uani 1 1 d . . . . .
O4 O 0.9142(2) -0.13876(16) 0.39769(13) 0.0297(5) Uani 1 1 d . . . . .
O5 O 0.7170(2) 0.22936(17) 0.60674(13) 0.0322(5) Uani 1 1 d . . . . .
O6 O 0.5261(2) 0.23370(17) 0.59251(14) 0.0335(5) Uani 1 1 d . . . . .
O7 O 0.7611(2) 0.35272(17) 0.19618(14) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.9157(2) 0.42871(16) 0.20640(14) 0.0319(5) Uani 1 1 d . . . . .
C1 C 1.3357(3) -0.0352(2) 0.04324(18) 0.0287(6) Uani 1 1 d . . . . .
H1 H 1.408661 -0.047940 0.001947 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2142(3) -0.0437(2) 0.02763(18) 0.0283(6) Uani 1 1 d . . . . .
H2 H 1.224554 -0.080764 -0.008269 0.034 Uiso 1 1 calc R U . . .
C3 C 1.1263(3) -0.0977(2) 0.11197(18) 0.0259(6) Uani 1 1 d . . . . .
C4 C 0.9990(3) -0.1067(2) 0.13316(18) 0.0267(6) Uani 1 1 d . . . . .
H3 H 0.959419 -0.087358 0.092416 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9317(3) -0.1450(2) 0.21613(18) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.7925(3) -0.1604(2) 0.25479(18) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.7733(3) -0.1755(2) 0.34370(19) 0.0291(6) Uani 1 1 d . . . . .
H4 H 0.709275 -0.229258 0.383730 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8999(3) -0.2029(2) 0.35946(18) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.903741 -0.276565 0.394550 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9914(3) -0.1736(2) 0.27516(17) 0.0244(6) Uani 1 1 d . . . . .
C10 C 1.1197(3) -0.1674(2) 0.25422(18) 0.0263(6) Uani 1 1 d . . . . .
H6 H 1.159401 -0.188319 0.295058 0.032 Uiso 1 1 calc R U . . .
C11 C 1.1870(3) -0.1292(2) 0.17112(19) 0.0270(6) Uani 1 1 d . . . . .
C12 C 1.3257(3) -0.1134(2) 0.13112(18) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.7206(3) -0.0720(3) 0.2115(2) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.632249 -0.086383 0.239061 0.043 Uiso 1 1 calc R U . . .
H8 H 0.742769 -0.009980 0.213310 0.043 Uiso 1 1 calc R U . . .
H9 H 0.740598 -0.062742 0.154385 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7546(3) -0.2592(3) 0.2550(2) 0.0411(8) Uani 1 1 d . . . . .
H10 H 0.801073 -0.315817 0.282832 0.049 Uiso 1 1 calc R U . . .
H11 H 0.666386 -0.272698 0.283712 0.049 Uiso 1 1 calc R U . . .
H12 H 0.772377 -0.251698 0.198415 0.049 Uiso 1 1 calc R U . . .
C15 C 1.3832(3) -0.2128(3) 0.1263(2) 0.0389(8) Uani 1 1 d . . . . .
H13 H 1.472443 -0.202860 0.100586 0.047 Uiso 1 1 calc R U . . .
H14 H 1.365466 -0.266547 0.181628 0.047 Uiso 1 1 calc R U . . .
H15 H 1.348356 -0.232305 0.093602 0.047 Uiso 1 1 calc R U . . .
C16 C 1.3888(3) -0.0771(3) 0.1749(2) 0.0386(8) Uani 1 1 d . . . . .
H16 H 1.477410 -0.068528 0.145974 0.046 Uiso 1 1 calc R U . . .
H17 H 1.354856 -0.012028 0.175444 0.046 Uiso 1 1 calc R U . . .
H18 H 1.374635 -0.127381 0.231285 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8282(3) 0.0306(2) 0.40220(19) 0.0306(6) Uani 1 1 d . . . . .
C18 C 0.7426(3) 0.1118(3) 0.3942(2) 0.0367(7) Uani 1 1 d . . . . .
C19 C 0.7808(4) 0.1836(3) 0.4153(2) 0.0417(8) Uani 1 1 d . . . . .
C20 C 0.8901(4) 0.1483(3) 0.4362(2) 0.0402(8) Uani 1 1 d . . . . .
C21 C 0.9200(3) 0.0551(3) 0.4277(2) 0.0345(7) Uani 1 1 d . . . . .
C22 C 0.6414(3) 0.0653(2) 0.61471(18) 0.0325(7) Uani 1 1 d . . . . .
C23 C 0.7456(4) 0.0048(3) 0.6298(2) 0.0370(7) Uani 1 1 d . . . . .
C24 C 0.7403(4) -0.0840(3) 0.6169(2) 0.0442(9) Uani 1 1 d . . . . .
C25 C 0.6341(4) -0.0792(3) 0.5930(2) 0.0452(9) Uani 1 1 d . . . . .
C26 C 0.5724(3) 0.0120(3) 0.5919(2) 0.0387(8) Uani 1 1 d . . . . .
C27 C 0.6771(3) 0.3311(2) 0.59418(19) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.655609 0.342842 0.645494 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5633(3) 0.3377(2) 0.5664(2) 0.0330(7) Uani 1 1 d . . . . .
H20 H 0.495781 0.377378 0.589125 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6140(3) 0.3870(2) 0.47418(19) 0.0285(6) Uani 1 1 d . . . . .
C30 C 0.5586(3) 0.3881(2) 0.4189(2) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.476890 0.362913 0.436884 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6271(3) 0.4273(2) 0.33613(19) 0.0294(6) Uani 1 1 d . . . . .
C32 C 0.5871(3) 0.4375(2) 0.2640(2) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.7125(3) 0.4494(2) 0.1968(2) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.707096 0.497035 0.141668 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8065(3) 0.4889(2) 0.22058(19) 0.0317(7) Uani 1 1 d . . . . .
H23 H 0.823967 0.563380 0.188600 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7478(3) 0.4616(2) 0.31092(19) 0.0288(6) Uani 1 1 d . . . . .
C36 C 0.8030(3) 0.4605(2) 0.36681(19) 0.0294(6) Uani 1 1 d . . . . .
H24 H 0.884976 0.485234 0.348943 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7347(3) 0.4222(2) 0.44926(19) 0.0287(6) Uani 1 1 d . . . . .
C38 C 0.7730(3) 0.4109(2) 0.5219(2) 0.0315(7) Uani 1 1 d . . . . .
C39 C 0.5186(4) 0.5376(3) 0.2371(2) 0.0444(8) Uani 1 1 d . . . . .
H25 H 0.570980 0.594185 0.225162 0.053 Uiso 1 1 calc R U . . .
H26 H 0.498690 0.547817 0.187849 0.053 Uiso 1 1 calc R U . . .
H27 H 0.442499 0.534703 0.281140 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5082(3) 0.3479(3) 0.2831(2) 0.0420(8) Uani 1 1 d . . . . .
H28 H 0.485292 0.358460 0.234774 0.050 Uiso 1 1 calc R U . . .
H29 H 0.554907 0.285434 0.297720 0.050 Uiso 1 1 calc R U . . .
H30 H 0.433727 0.342154 0.328927 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7529(4) 0.5116(3) 0.5329(2) 0.0421(8) Uani 1 1 d . . . . .
H31 H 0.777563 0.504586 0.579785 0.051 Uiso 1 1 calc R U . . .
H32 H 0.802615 0.565696 0.483313 0.051 Uiso 1 1 calc R U . . .
H33 H 0.665769 0.528766 0.542666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9052(3) 0.3778(3) 0.5168(2) 0.0379(7) Uani 1 1 d . . . . .
H34 H 0.922170 0.372438 0.565840 0.046 Uiso 1 1 calc R U . . .
H35 H 0.916612 0.311750 0.513085 0.046 Uiso 1 1 calc R U . . .
H36 H 0.961858 0.428112 0.468104 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9626(3) 0.2548(2) 0.20005(19) 0.0308(7) Uani 1 1 d . . . . .
C44 C 1.0799(3) 0.2395(3) 0.2129(2) 0.0360(7) Uani 1 1 d . . . . .
C45 C 1.1283(4) 0.1477(3) 0.2062(2) 0.0418(8) Uani 1 1 d . . . . .
C46 C 1.0413(4) 0.1047(3) 0.1895(2) 0.0432(9) Uani 1 1 d . . . . .
C47 C 0.9397(4) 0.1694(3) 0.1852(2) 0.0380(8) Uani 1 1 d . . . . .
C48 C 1.2078(3) 0.2286(2) -0.00393(18) 0.0303(6) Uani 1 1 d . . . . .
C49 C 1.2662(4) 0.2950(3) 0.0142(2) 0.0392(8) Uani 1 1 d . . . . .
C50 C 1.1901(4) 0.3793(3) 0.0139(2) 0.0478(10) Uani 1 1 d . . . . .
C51 C 1.0838(4) 0.3678(3) -0.0048(2) 0.0452(9) Uani 1 1 d . . . . .
C52 C 1.0951(4) 0.2759(3) -0.0160(2) 0.0362(7) Uani 1 1 d . . . . .
C53 C 0.6277(5) 0.2778(4) 0.1023(3) 0.0630(12) Uani 1 1 d . . . . .
H37 H 0.650804 0.283488 0.146904 0.076 Uiso 1 1 calc R U . . .
C54 C 1.1446(4) 0.4844(4) 0.2361(4) 0.0685(15) Uani 1 1 d . . . . .
H38 H 1.071767 0.467790 0.225614 0.082 Uiso 1 1 calc R U . . .
B1 B 1.2425(3) 0.1187(3) 0.0073(2) 0.0287(7) Uani 1 1 d . . . . .
B2 B 0.8281(3) -0.0646(3) 0.3851(2) 0.0294(7) Uani 1 1 d . . . . .
B3 B 0.6270(3) 0.1761(3) 0.6051(2) 0.0296(7) Uani 1 1 d . . . . .
B4 B 0.8799(3) 0.3454(3) 0.1999(2) 0.0303(7) Uani 1 1 d . . . . .
H39 H 0.667(3) 0.118(3) 0.379(2) 0.030(9) Uiso 1 1 d . . . . .
H40 H 0.931(4) 0.173(3) 0.453(2) 0.040(11) Uiso 1 1 d . . . . .
H41 H 0.979(3) 0.018(2) 0.438(2) 0.020(8) Uiso 1 1 d . . . . .
H42 H 0.612(4) -0.130(4) 0.581(3) 0.064(14) Uiso 1 1 d . . . . .
H43 H 0.502(4) 0.034(3) 0.574(2) 0.043(11) Uiso 1 1 d . . . . .
H44 H 1.037(4) 0.249(3) -0.025(2) 0.036(10) Uiso 1 1 d . . . . .
H45 H 0.791(5) -0.139(4) 0.623(3) 0.063(14) Uiso 1 1 d . . . . .
H46 H 1.125(5) 0.289(4) 0.223(3) 0.077(16) Uiso 1 1 d . . . . .
H47 H 1.339(4) 0.280(3) 0.028(3) 0.055(13) Uiso 1 1 d . . . . .
H48 H 1.009(4) 0.408(4) -0.002(3) 0.062(14) Uiso 1 1 d . . . . .
H49 H 0.802(4) 0.025(3) 0.647(3) 0.045(11) Uiso 1 1 d . . . . .
H50 H 1.201(4) 0.432(3) 0.026(3) 0.051(12) Uiso 1 1 d . . . . .
H51 H 0.737(4) 0.245(3) 0.417(2) 0.039(10) Uiso 1 1 d . . . . .
H52 H 1.208(4) 0.125(3) 0.211(2) 0.044(11) Uiso 1 1 d . . . . .
H53 H 1.057(4) 0.050(4) 0.175(3) 0.062(14) Uiso 1 1 d . . . . .
H54 H 0.870(4) 0.165(3) 0.165(2) 0.043(10) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
C23 Fe1 C18 168.26(14) . . ?
C23 Fe1 C22 41.03(14) . . ?
C18 Fe1 C22 129.93(14) . . ?
C23 Fe1 C25 68.27(16) . . ?
C18 Fe1 C25 118.17(16) . . ?
C22 Fe1 C25 68.52(14) . . ?
C23 Fe1 C24 40.49(15) . . ?
C18 Fe1 C24 150.57(15) . . ?
C22 Fe1 C24 68.58(14) . . ?
C25 Fe1 C24 40.51(17) . . ?
C23 Fe1 C17 149.00(14) . . ?
C18 Fe1 C17 40.88(13) . . ?
C22 Fe1 C17 169.36(14) . . ?
C25 Fe1 C17 109.56(14) . . ?
C24 Fe1 C17 117.28(14) . . ?
C23 Fe1 C19 129.33(15) . . ?
C18 Fe1 C19 40.37(14) . . ?
C22 Fe1 C19 107.54(13) . . ?
C25 Fe1 C19 149.99(18) . . ?
C24 Fe1 C19 168.00(17) . . ?
C17 Fe1 C19 68.54(13) . . ?
C23 Fe1 C20 107.61(15) . . ?
C18 Fe1 C20 67.84(15) . . ?
C22 Fe1 C20 115.56(13) . . ?
C25 Fe1 C20 169.06(18) . . ?
C24 Fe1 C20 129.96(17) . . ?
C17 Fe1 C20 68.37(13) . . ?
C19 Fe1 C20 40.34(17) . . ?
C23 Fe1 C26 68.61(16) . . ?
C18 Fe1 C26 109.28(15) . . ?
C22 Fe1 C26 40.93(14) . . ?
C25 Fe1 C26 40.42(15) . . ?
C24 Fe1 C26 68.22(16) . . ?
C17 Fe1 C26 130.99(14) . . ?
C19 Fe1 C26 116.87(16) . . ?
C20 Fe1 C26 148.86(15) . . ?
C23 Fe1 C21 116.12(15) . . ?
C18 Fe1 C21 67.98(15) . . ?
C22 Fe1 C21 148.24(13) . . ?
C25 Fe1 C21 131.38(16) . . ?
C24 Fe1 C21 109.06(16) . . ?
C17 Fe1 C21 40.70(13) . . ?
C19 Fe1 C21 67.84(16) . . ?
C20 Fe1 C21 40.23(14) . . ?
C26 Fe1 C21 169.93(14) . . ?
C49 Fe2 C50 40.57(16) . . ?
C49 Fe2 C44 115.32(15) . . ?
C50 Fe2 C44 108.15(15) . . ?
C49 Fe2 C52 68.50(15) . . ?
C50 Fe2 C52 68.21(15) . . ?
C44 Fe2 C52 169.96(14) . . ?
C49 Fe2 C48 41.30(13) . . ?
C50 Fe2 C48 69.08(14) . . ?
C44 Fe2 C48 147.72(14) . . ?
C52 Fe2 C48 40.98(14) . . ?
C49 Fe2 C45 106.74(17) . . ?
C50 Fe2 C45 129.04(18) . . ?
C44 Fe2 C45 40.51(14) . . ?
C52 Fe2 C45 148.99(14) . . ?
C48 Fe2 C45 114.87(14) . . ?
C49 Fe2 C51 68.54(17) . . ?
C50 Fe2 C51 40.75(18) . . ?
C44 Fe2 C51 130.88(15) . . ?
C52 Fe2 C51 40.42(15) . . ?
C48 Fe2 C51 69.03(14) . . ?
C45 Fe2 C51 168.50(17) . . ?
C49 Fe2 C47 167.91(15) . . ?
C50 Fe2 C47 151.05(17) . . ?
C44 Fe2 C47 68.35(14) . . ?
C52 Fe2 C47 109.98(15) . . ?
C48 Fe2 C47 129.74(13) . . ?
C45 Fe2 C47 68.02(16) . . ?
C51 Fe2 C47 118.65(17) . . ?
C49 Fe2 C43 148.53(14) . . ?
C50 Fe2 C43 117.00(14) . . ?
C44 Fe2 C43 40.68(14) . . ?
C52 Fe2 C43 131.63(14) . . ?
C48 Fe2 C43 169.75(13) . . ?
C45 Fe2 C43 68.55(14) . . ?
C51 Fe2 C43 109.62(15) . . ?
C47 Fe2 C43 41.24(13) . . ?
C49 Fe2 C46 129.02(16) . . ?
C50 Fe2 C46 167.39(19) . . ?
C44 Fe2 C46 67.95(15) . . ?
C52 Fe2 C46 117.64(15) . . ?
C48 Fe2 C46 107.40(13) . . ?
C45 Fe2 C46 40.36(17) . . ?
C51 Fe2 C46 150.59(18) . . ?
C47 Fe2 C46 40.13(16) . . ?
C43 Fe2 C46 68.48(14) . . ?
B1 O1 C1 109.0(2) . . ?
B1 O2 C2 106.2(2) . . ?
B2 O3 C7 108.7(2) . . ?
B2 O4 C8 106.4(2) . . ?
B3 O5 C27 109.2(3) . . ?
B3 O6 C28 106.0(2) . . ?
B4 O7 C33 108.8(2) . . ?
B4 O8 C34 107.1(2) . . ?
O1 C1 C12 112.2(2) . . ?
O1 C1 C2 103.3(2) . . ?
C12 C1 C2 107.0(2) . . ?
O2 C2 C3 109.5(2) . . ?
O2 C2 C1 105.5(2) . . ?
C3 C2 C1 104.0(2) . . ?
C4 C3 C11 122.0(3) . . ?
C4 C3 C2 126.7(3) . . ?
C11 C3 C2 110.8(3) . . ?
C5 C4 C3 117.8(3) . . ?
C4 C5 C9 120.4(3) . . ?
C4 C5 C6 127.8(3) . . ?
C9 C5 C6 111.8(3) . . ?
C13 C6 C5 113.4(3) . . ?
C13 C6 C7 112.8(3) . . ?
C5 C6 C7 102.5(2) . . ?
C13 C6 C14 109.8(3) . . ?
C5 C6 C14 108.9(3) . . ?
C7 C6 C14 109.2(3) . . ?
O3 C7 C6 111.6(2) . . ?
O3 C7 C8 103.1(2) . . ?
C6 C7 C8 107.5(2) . . ?
O4 C8 C9 111.1(2) . . ?
O4 C8 C7 105.4(2) . . ?
C9 C8 C7 104.0(2) . . ?
C5 C9 C10 122.1(3) . . ?
C5 C9 C8 110.9(3) . . ?
C10 C9 C8 126.9(3) . . ?
C11 C10 C9 117.4(3) . . ?
C10 C11 C3 120.2(3) . . ?
C10 C11 C12 128.7(3) . . ?
C3 C11 C12 111.0(3) . . ?
C11 C12 C16 113.9(3) . . ?
C11 C12 C15 109.3(3) . . ?
C16 C12 C15 109.7(3) . . ?
C11 C12 C1 102.1(2) . . ?
C16 C12 C1 113.1(3) . . ?
C15 C12 C1 108.4(3) . . ?
C21 C17 C18 106.6(3) . . ?
C21 C17 B2 124.7(3) . . ?
C18 C17 B2 128.6(3) . . ?
C21 C17 Fe1 69.79(18) . . ?
C18 C17 Fe1 69.38(18) . . ?
B2 C17 Fe1 127.0(2) . . ?
C19 C18 C17 108.6(3) . . ?
C19 C18 Fe1 70.0(2) . . ?
C17 C18 Fe1 69.75(19) . . ?
C18 C19 C20 107.9(3) . . ?
C18 C19 Fe1 69.59(19) . . ?
C20 C19 Fe1 69.8(2) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 Fe1 69.98(19) . . ?
C19 C20 Fe1 69.8(2) . . ?
C20 C21 C17 108.5(3) . . ?
C20 C21 Fe1 69.8(2) . . ?
C17 C21 Fe1 69.51(19) . . ?
C23 C22 C26 107.1(3) . . ?
C23 C22 B3 124.4(3) . . ?
C26 C22 B3 127.0(3) . . ?
C23 C22 Fe1 69.13(18) . . ?
C26 C22 Fe1 69.73(19) . . ?
B3 C22 Fe1 115.4(2) . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 Fe1 70.2(2) . . ?
C22 C23 Fe1 69.84(19) . . ?
C23 C24 C25 108.1(3) . . ?
C23 C24 Fe1 69.33(19) . . ?
C25 C24 Fe1 69.7(2) . . ?
C26 C25 C24 108.4(3) . . ?
C26 C25 Fe1 69.97(19) . . ?
C24 C25 Fe1 69.8(2) . . ?
C25 C26 C22 108.0(4) . . ?
C25 C26 Fe1 69.6(2) . . ?
C22 C26 Fe1 69.33(19) . . ?
O5 C27 C28 102.5(2) . . ?
O5 C27 C38 111.6(3) . . ?
C28 C27 C38 106.8(3) . . ?
O6 C28 C29 110.0(3) . . ?
O6 C28 C27 105.5(3) . . ?
C29 C28 C27 103.4(3) . . ?
C30 C29 C37 122.1(3) . . ?
C30 C29 C28 126.7(3) . . ?
C37 C29 C28 110.8(3) . . ?
C29 C30 C31 117.7(3) . . ?
C35 C31 C30 120.5(3) . . ?
C35 C31 C32 111.8(3) . . ?
C30 C31 C32 127.7(3) . . ?
C40 C32 C31 113.0(3) . . ?
C40 C32 C39 110.9(3) . . ?
C31 C32 C39 108.8(3) . . ?
C40 C32 C33 114.2(3) . . ?
C31 C32 C33 101.6(3) . . ?
C39 C32 C33 107.8(3) . . ?
O7 C33 C34 103.7(3) . . ?
O7 C33 C32 112.4(3) . . ?
C34 C33 C32 107.0(3) . . ?
O8 C34 C35 110.2(3) . . ?
O8 C34 C33 104.9(2) . . ?
C35 C34 C33 103.9(3) . . ?
C31 C35 C36 121.5(3) . . ?
C31 C35 C34 110.4(3) . . ?
C36 C35 C34 127.9(3) . . ?
C37 C36 C35 118.1(3) . . ?
C36 C37 C29 120.1(3) . . ?
C36 C37 C38 128.6(3) . . ?
C29 C37 C38 111.3(3) . . ?
C37 C38 C42 114.8(3) . . ?
C37 C38 C41 109.3(3) . . ?
C42 C38 C41 109.5(3) . . ?
C37 C38 C27 101.8(2) . . ?
C42 C38 C27 112.6(3) . . ?
C41 C38 C27 108.5(3) . . ?
C44 C43 C47 106.5(3) . . ?
C44 C43 B4 126.3(3) . . ?
C47 C43 B4 127.2(3) . . ?
C44 C43 Fe2 69.20(18) . . ?
C47 C43 Fe2 69.29(18) . . ?
B4 C43 Fe2 125.2(2) . . ?
C45 C44 C43 108.9(3) . . ?
C45 C44 Fe2 70.0(2) . . ?
C43 C44 Fe2 70.12(18) . . ?
C46 C45 C44 107.9(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C44 C45 Fe2 69.5(2) . . ?
C47 C46 C45 108.5(3) . . ?
C47 C46 Fe2 69.77(19) . . ?
C45 C46 Fe2 69.5(2) . . ?
C46 C47 C43 108.2(3) . . ?
C46 C47 Fe2 70.1(2) . . ?
C43 C47 Fe2 69.47(18) . . ?
C52 C48 C49 106.2(3) . . ?
C52 C48 B1 125.8(3) . . ?
C49 C48 B1 126.6(3) . . ?
C52 C48 Fe2 69.50(19) . . ?
C49 C48 Fe2 68.95(19) . . ?
B1 C48 Fe2 115.8(2) . . ?
C50 C49 C48 108.6(4) . . ?
C50 C49 Fe2 69.9(2) . . ?
C48 C49 Fe2 69.75(18) . . ?
C49 C50 C51 108.4(3) . . ?
C49 C50 Fe2 69.56(19) . . ?
C51 C50 Fe2 70.1(2) . . ?
C52 C51 C50 107.5(4) . . ?
C52 C51 Fe2 69.58(19) . . ?
C50 C51 Fe2 69.2(2) . . ?
C51 C52 C48 109.2(3) . . ?
C51 C52 Fe2 70.0(2) . . ?
C48 C52 Fe2 69.51(19) . . ?
Cl1 C53 Cl3 110.7(3) . . ?
Cl1 C53 Cl2 110.0(3) . . ?
Cl3 C53 Cl2 109.8(3) . . ?
Cl5 C54 Cl6 111.5(3) . . ?
Cl5 C54 Cl4 109.6(3) . . ?
Cl6 C54 Cl4 110.6(3) . . ?
O1 B1 O2 113.5(3) . . ?
O1 B1 C48 124.8(3) . . ?
O2 B1 C48 121.7(3) . . ?
O3 B2 O4 114.0(3) . . ?
O3 B2 C17 123.2(3) . . ?
O4 B2 C17 122.8(3) . . ?
O6 B3 O5 112.7(3) . . ?
O6 B3 C22 124.6(3) . . ?
O5 B3 C22 122.7(3) . . ?
O7 B4 O8 112.5(3) . . ?
O7 B4 C43 124.7(3) . . ?
O8 B4 C43 122.8(3) . . ?
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 C23 2.043(3) . ?
Fe1 C18 2.051(3) . ?
Fe1 C22 2.053(3) . ?
Fe1 C25 2.053(3) . ?
Fe1 C24 2.054(4) . ?
Fe1 C17 2.056(3) . ?
Fe1 C19 2.057(3) . ?
Fe1 C20 2.057(3) . ?
Fe1 C26 2.058(4) . ?
Fe1 C21 2.060(3) . ?
Fe2 C49 2.040(4) . ?
Fe2 C50 2.044(3) . ?
Fe2 C44 2.047(3) . ?
Fe2 C52 2.051(3) . ?
Fe2 C48 2.051(3) . ?
Fe2 C45 2.054(4) . ?
Fe2 C51 2.056(4) . ?
Fe2 C47 2.057(3) . ?
Fe2 C43 2.059(3) . ?
Fe2 C46 2.061(3) . ?
Cl1 C53 1.708(5) . ?
Cl2 C53 1.758(6) . ?
Cl3 C53 1.754(5) . ?
Cl4 C54 1.775(6) . ?
Cl5 C54 1.747(5) . ?
Cl6 C54 1.755(5) . ?
O1 B1 1.365(4) . ?
O1 C1 1.447(4) . ?
O2 B1 1.385(4) . ?
O2 C2 1.450(4) . ?
O3 B2 1.366(4) . ?
O3 C7 1.443(4) . ?
O4 B2 1.373(4) . ?
O4 C8 1.446(4) . ?
O5 B3 1.379(4) . ?
O5 C27 1.436(4) . ?
O6 B3 1.376(4) . ?
O6 C28 1.447(4) . ?
O7 B4 1.383(4) . ?
O7 C33 1.449(4) . ?
O8 B4 1.385(4) . ?
O8 C34 1.459(4) . ?
C1 C12 1.547(4) . ?
C1 C2 1.550(4) . ?
C2 C3 1.504(4) . ?
C3 C4 1.394(4) . ?
C3 C11 1.401(4) . ?
C4 C5 1.393(4) . ?
C5 C9 1.394(4) . ?
C5 C6 1.527(4) . ?
C6 C13 1.523(5) . ?
C6 C7 1.544(4) . ?
C6 C14 1.544(4) . ?
C7 C8 1.558(4) . ?
C8 C9 1.504(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.524(4) . ?
C12 C16 1.532(5) . ?
C12 C15 1.539(5) . ?
C17 C21 1.431(5) . ?
C17 C18 1.434(5) . ?
C17 B2 1.543(5) . ?
C18 C19 1.417(5) . ?
C19 C20 1.419(6) . ?
C20 C21 1.416(5) . ?
C22 C23 1.436(5) . ?
C22 C26 1.437(5) . ?
C22 B3 1.535(5) . ?
C23 C24 1.418(5) . ?
C24 C25 1.422(6) . ?
C25 C26 1.420(5) . ?
C27 C28 1.546(5) . ?
C27 C38 1.553(4) . ?
C28 C29 1.510(4) . ?
C29 C30 1.387(5) . ?
C29 C37 1.397(4) . ?
C30 C31 1.394(4) . ?
C31 C35 1.392(4) . ?
C31 C32 1.525(4) . ?
C32 C40 1.522(5) . ?
C32 C39 1.539(5) . ?
C32 C33 1.547(5) . ?
C33 C34 1.545(5) . ?
C34 C35 1.506(4) . ?
C35 C36 1.397(5) . ?
C36 C37 1.389(4) . ?
C37 C38 1.519(4) . ?
C38 C42 1.526(5) . ?
C38 C41 1.540(4) . ?
C43 C44 1.427(5) . ?
C43 C47 1.449(4) . ?
C43 B4 1.529(5) . ?
C44 C45 1.420(5) . ?
C45 C46 1.419(6) . ?
C46 C47 1.413(6) . ?
C48 C52 1.436(5) . ?
C48 C49 1.443(5) . ?
C48 B1 1.540(5) . ?
C49 C50 1.416(6) . ?
C50 C51 1.428(6) . ?
C51 C52 1.419(5) . ?
