#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:27:40 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570606.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_1570606
loop_
_publ_author_name
'Seidler, Gesa'
'Schwenzer, Max'
'Clausen, Florian'
'Daniliuc, Constantin G.'
'Studer, Armido'
_publ_section_title
;
 Borylative transition metal-free couplings of vinyl iodides with various
 nucleophiles, alkenes or alkynes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1672
_journal_page_last               1678
_journal_paper_doi               10.1039/d3sc06131k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C27 H35 B Fe O2'
_chemical_formula_weight         458.21
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           'APEX4 v2021.4-0'
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.723(3)
_cell_angle_beta                 106.987(3)
_cell_angle_gamma                111.523(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8635(5)
_cell_length_b                   11.6173(6)
_cell_length_c                   12.5223(7)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.6546
_cell_measurement_theta_min      3.9096
_cell_volume                     1205.26(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20319
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'Cu ImS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'micro focus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0800
_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)+(0.1312P)²+2.5923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06131k2.cif
_cod_data_source_block           stu10510_5aj
_cod_depositor_comments
'Adding full bibliography for 1570601--1570606.cif.'
_cod_original_cell_volume        1205.26(11)
_cod_database_code               1570606
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.1536(9) 0.7623(11) 0.2632(8) 0.030(2) Uani d U P D 0.690(4) A 1
C C1 0.3789(9) 0.6963(8) 0.2960(6) 0.0441(17) Uani d U P D 0.690(4) A 1
H H1 0.296124 0.603010 0.256757 0.053000 Uiso calc U P R 0.690(4) A 1
C C2 0.3074(9) 0.7712(9) 0.3552(6) 0.0372(17) Uani d U P D 0.690(4) A 1
H H2 0.387200 0.865563 0.390826 0.045000 Uiso calc U P R 0.690(4) A 1
C C3 0.4187(15) 0.7468(13) 0.1985(8) 0.049(3) Uani d U P D 0.690(4) A 1
H H3A 0.325961 0.749762 0.145040 0.073000 Uiso calc U P R 0.690(4) A 1
H H3B 0.447735 0.687749 0.153815 0.073000 Uiso calc U P R 0.690(4) A 1
H H3C 0.507709 0.834927 0.234582 0.073000 Uiso calc U P R 0.690(4) A 1
C C4 0.2730(13) 0.7239(11) 0.4564(7) 0.040(2) Uani d U P D 0.690(4) A 1
H H4A 0.187860 0.632632 0.422504 0.048000 Uiso calc U P R 0.690(4) A 1
H H4B 0.369392 0.724258 0.510230 0.048000 Uiso calc U P R 0.690(4) A 1
C C5 0.2229(9) 0.8098(7) 0.5263(6) 0.0412(16) Uani d U P D 0.690(4) A 1
H H5A 0.304523 0.901931 0.554480 0.049000 Uiso calc U P R 0.690(4) A 1
H H5B 0.122511 0.804223 0.473114 0.049000 Uiso calc U P R 0.690(4) A 1
C C11 0.5231(9) 0.6960(8) 0.3832(6) 0.0387(16) Uani d U P D 0.690(4) A 1
C C12 0.6639(11) 0.8069(10) 0.4598(8) 0.059(2) Uani d U P D 0.690(4) A 1
H H12 0.673537 0.890917 0.458278 0.071000 Uiso calc U P R 0.690(4) A 1
C C13 0.7910(14) 0.7985(11) 0.5386(9) 0.054(2) Uani d U P D 0.690(4) A 1
H H13 0.884609 0.875381 0.590840 0.065000 Uiso calc U P R 0.690(4) A 1
C C14 0.7777(10) 0.6780(9) 0.5389(8) 0.051(2) Uani d U P D 0.690(4) A 1
H H14 0.868429 0.669226 0.581374 0.061000 Uiso calc U P R 0.690(4) A 1
C C15 0.6365(12) 0.5703(10) 0.4792(10) 0.076(3) Uani d U P D 0.690(4) A 1
H H15 0.623868 0.490305 0.493511 0.091000 Uiso calc U P R 0.690(4) A 1
C C16 0.5103(12) 0.5741(10) 0.3980(10) 0.071(2) Uani d U P D 0.690(4) A 1
H H16 0.415199 0.495828 0.352013 0.086000 Uiso calc U P R 0.690(4) A 1
C C31 0.1996(8) 0.7735(10) 0.6305(6) 0.0310(16) Uani d U P D 0.690(4) A 1
C C32 0.1551(8) 0.6472(8) 0.6448(7) 0.0332(17) Uani d U P D 0.690(4) A 1
H H32 0.138754 0.569831 0.590170 0.040000 Uiso calc U P R 0.690(4) A 1
C C33 0.1394(7) 0.6578(8) 0.7562(7) 0.0324(18) Uani d U P D 0.690(4) A 1
H H33 0.110972 0.589514 0.788993 0.039000 Uiso calc U P R 0.690(4) A 1
C C34 0.1746(8) 0.7901(9) 0.8075(6) 0.0330(17) Uani d U P D 0.690(4) A 1
H H34 0.173578 0.825694 0.881765 0.040000 Uiso calc U P R 0.690(4) A 1
C C35 0.2115(8) 0.8612(7) 0.7311(9) 0.0396(18) Uani d U P D 0.690(4) A 1
H H35 0.239365 0.951641 0.745160 0.048000 Uiso calc U P R 0.690(4) A 1
Fe Fe1 0.3650(4) 0.7793(5) 0.7798(4) 0.0323(14) Uani d U P D 0.690(4) A 1
C C36 0.5926(8) 0.8978(8) 0.7987(8) 0.035(2) Uani d U P D 0.690(4) A 1
H H36 0.621151 0.961805 0.761395 0.042000 Uiso calc U P R 0.690(4) A 1
C C37 0.5570(8) 0.7641(8) 0.7542(7) 0.0277(18) Uani d U P D 0.690(4) A 1
H H37 0.558591 0.723191 0.681744 0.033000 Uiso calc U P R 0.690(4) A 1
C C38 0.5185(8) 0.7014(8) 0.8360(8) 0.0358(18) Uani d U P D 0.690(4) A 1
H H38 0.490094 0.611794 0.828076 0.043000 Uiso calc U P R 0.690(4) A 1
C C39 0.5306(9) 0.7977(11) 0.9319(7) 0.044(2) Uani d U P D 0.690(4) A 1
H H39 0.510693 0.783883 0.999395 0.053000 Uiso calc U P R 0.690(4) A 1
C C40 0.5778(9) 0.9183(10) 0.9084(8) 0.045(3) Uani d U P D 0.690(4) A 1
H H40 0.596375 0.999529 0.958498 0.054000 Uiso calc U P R 0.690(4) A 1
O O1 0.0296(6) 0.6454(6) 0.1835(8) 0.0398(15) Uani d U P D 0.690(4) A 1
O O2 0.1318(7) 0.8683(6) 0.2570(6) 0.0383(14) Uani d U P D 0.690(4) A 1
C C21 -0.0870(7) 0.6759(6) 0.1031(5) 0.0290(12) Uani d U P D 0.690(4) A 1
C C22 -0.0342(7) 0.8202(6) 0.1792(5) 0.0252(13) Uani d U P D 0.690(4) A 1
C C23 -0.0612(9) 0.6546(7) -0.0123(5) 0.0367(15) Uani d U P D 0.690(4) A 1
H H23A 0.049260 0.711353 0.003360 0.055000 Uiso calc U P R 0.690(4) A 1
H H23B -0.131852 0.675999 -0.069357 0.055000 Uiso calc U P R 0.690(4) A 1
H H23C -0.084506 0.562758 -0.044769 0.055000 Uiso calc U P R 0.690(4) A 1
C C24 -0.2578(12) 0.5902(11) 0.0875(10) 0.057(3) Uani d U P D 0.690(4) A 1
H H24A -0.288240 0.498214 0.047674 0.085000 Uiso calc U P R 0.690(4) A 1
H H24B -0.330176 0.617809 0.039623 0.085000 Uiso calc U P R 0.690(4) A 1
H H24C -0.263695 0.600190 0.165217 0.085000 Uiso calc U P R 0.690(4) A 1
C C25 -0.0330(16) 0.9076(11) 0.0974(10) 0.052(3) Uani d U P D 0.690(4) A 1
H H25A 0.002604 0.998127 0.145276 0.079000 Uiso calc U P R 0.690(4) A 1
H H25B -0.140196 0.874096 0.037317 0.079000 Uiso calc U P R 0.690(4) A 1
H H25C 0.039460 0.905091 0.058586 0.079000 Uiso calc U P R 0.690(4) A 1
C C26 -0.1180(11) 0.8371(8) 0.2582(9) 0.050(2) Uani d U P D 0.690(4) A 1
H H26A -0.118421 0.778113 0.304956 0.075000 Uiso calc U P R 0.690(4) A 1
H H26B -0.227455 0.816287 0.210212 0.075000 Uiso calc U P R 0.690(4) A 1
H H26C -0.063230 0.928010 0.311472 0.075000 Uiso calc U P R 0.690(4) A 1
B B1A 0.1352(17) 0.7185(19) 0.2486(16) 0.022(4) Uani d U P D 0.310(4) A 2
C C1A 0.4394(12) 0.7916(11) 0.3266(10) 0.018(2) Uani d U P D 0.310(4) A 2
H H1A 0.470927 0.884473 0.371206 0.021000 Uiso calc U P R 0.310(4) A 2
C C2A 0.2800(12) 0.7070(13) 0.3327(10) 0.019(3) Uani d U P D 0.310(4) A 2
H H2A 0.259917 0.613170 0.313205 0.023000 Uiso calc U P R 0.310(4) A 2
C C3A 0.427(3) 0.788(2) 0.2018(14) 0.028(5) Uani d U P D 0.310(4) A 2
H H3A1 0.533671 0.832537 0.203057 0.042000 Uiso calc U P R 0.310(4) A 2
H H3A2 0.363793 0.831507 0.171714 0.042000 Uiso calc U P R 0.310(4) A 2
H H3A3 0.376290 0.696243 0.150211 0.042000 Uiso calc U P R 0.310(4) A 2
C C4A 0.3029(18) 0.7627(17) 0.4652(12) 0.022(4) Uani d U P D 0.310(4) A 2
H H4A1 0.406220 0.773980 0.519260 0.026000 Uiso calc U P R 0.310(4) A 2
H H4A2 0.303339 0.849594 0.479716 0.026000 Uiso calc U P R 0.310(4) A 2
C C5A 0.1708(13) 0.6705(11) 0.4905(9) 0.017(2) Uani d U P D 0.310(4) A 2
H H5A1 0.068813 0.662480 0.437443 0.021000 Uiso calc U P R 0.310(4) A 2
H H5A2 0.167558 0.582696 0.470529 0.021000 Uiso calc U P R 0.310(4) A 2
C C11A 0.5706(18) 0.7596(17) 0.3900(13) 0.0387(16) Uani d U P D 0.310(4) A 2
C C12A 0.686(2) 0.8391(19) 0.5046(18) 0.059(2) Uani d U P D 0.310(4) A 2
H H12A 0.692739 0.921166 0.542124 0.071000 Uiso calc U P R 0.310(4) A 2
C C13A 0.790(3) 0.793(2) 0.561(2) 0.054(2) Uani d U P D 0.310(4) A 2
H H13A 0.857622 0.836869 0.642826 0.065000 Uiso calc U P R 0.310(4) A 2
C C14A 0.796(2) 0.6854(19) 0.5011(17) 0.051(2) Uani d U P D 0.310(4) A 2
H H14A 0.888979 0.673833 0.529453 0.061000 Uiso calc U P R 0.310(4) A 2
C C15A 0.674(3) 0.596(2) 0.403(2) 0.076(3) Uani d U P D 0.310(4) A 2
H H15A 0.665229 0.510867 0.374131 0.091000 Uiso calc U P R 0.310(4) A 2
C C16A 0.560(3) 0.631(2) 0.3439(19) 0.071(2) Uani d U P D 0.310(4) A 2
H H16A 0.473459 0.569158 0.272630 0.086000 Uiso calc U P R 0.310(4) A 2
C C31A 0.1840(13) 0.7102(18) 0.6154(8) 0.021(3) Uani d U P D 0.310(4) A 2
C C32A 0.1490(14) 0.6284(12) 0.6849(14) 0.033(4) Uani d U P D 0.310(4) A 2
H H32A 0.126781 0.538549 0.664788 0.040000 Uiso calc U P R 0.310(4) A 2
C C33A 0.1531(14) 0.7051(17) 0.7900(13) 0.026(3) Uani d U P D 0.310(4) A 2
H H33A 0.131728 0.674182 0.851248 0.031000 Uiso calc U P R 0.310(4) A 2
C C34A 0.1946(16) 0.8361(17) 0.7884(15) 0.037(4) Uani d U P D 0.310(4) A 2
H H34A 0.207620 0.907915 0.847983 0.044000 Uiso calc U P R 0.310(4) A 2
C C35A 0.2129(15) 0.8377(16) 0.6784(15) 0.032(3) Uani d U P D 0.310(4) A 2
H H35A 0.239697 0.911712 0.652388 0.038000 Uiso calc U P R 0.310(4) A 2
Fe Fe1A 0.3700(9) 0.7879(10) 0.7796(9) 0.028(3) Uani d U P D 0.310(4) A 2
C C36A 0.5911(15) 0.8713(18) 0.7767(15) 0.033(5) Uani d U P D 0.310(4) A 2
H H36A 0.614707 0.904809 0.717296 0.040000 Uiso calc U P R 0.310(4) A 2
C C37A 0.5522(17) 0.7418(16) 0.7768(15) 0.034(5) Uani d U P D 0.310(4) A 2
H H37A 0.545600 0.673054 0.717781 0.041000 Uiso calc U P R 0.310(4) A 2
C C38A 0.5245(16) 0.7322(15) 0.8812(15) 0.032(4) Uani d U P D 0.310(4) A 2
H H38A 0.495726 0.655987 0.903971 0.039000 Uiso calc U P R 0.310(4) A 2
C C39A 0.5478(13) 0.8564(14) 0.9444(9) 0.015(3) Uani d U P D 0.310(4) A 2
H H39A 0.537455 0.877902 1.017711 0.018000 Uiso calc U P R 0.310(4) A 2
C C40A 0.5888(14) 0.9439(12) 0.8817(13) 0.023(4) Uani d U P D 0.310(4) A 2
H H40A 0.610657 1.033654 0.904551 0.027000 Uiso calc U P R 0.310(4) A 2
O O1A -0.0098(17) 0.6179(14) 0.1788(18) 0.0398(15) Uani d . P D 0.310(4) A 2
O O2A 0.1336(18) 0.8339(14) 0.2415(16) 0.0383(14) Uani d . P D 0.310(4) A 2
C C21A -0.1188(13) 0.6835(11) 0.1673(10) 0.0290(12) Uani d . P D 0.310(4) A 2
C C22A -0.0173(14) 0.8016(12) 0.1434(11) 0.0252(13) Uani d . P D 0.310(4) A 2
C C23A -0.256(2) 0.569(2) 0.0612(17) 0.0367(15) Uani d . P D 0.310(4) A 2
H H23D -0.321572 0.602118 0.013472 0.055000 Uiso calc U P R 0.310(4) A 2
H H23E -0.320448 0.505264 0.089047 0.055000 Uiso calc U P R 0.310(4) A 2
H H23F -0.213671 0.527563 0.012991 0.055000 Uiso calc U P R 0.310(4) A 2
C C24A -0.134(3) 0.786(2) 0.2565(18) 0.057(3) Uani d . P D 0.310(4) A 2
H H24D -0.086561 0.872121 0.247430 0.085000 Uiso calc U P R 0.310(4) A 2
H H24E -0.077773 0.790993 0.337335 0.085000 Uiso calc U P R 0.310(4) A 2
H H24F -0.245823 0.759781 0.241062 0.085000 Uiso calc U P R 0.310(4) A 2
C C25A -0.035(4) 0.922(2) 0.130(3) 0.052(3) Uani d . P D 0.310(4) A 2
H H25D -0.011895 0.980339 0.207384 0.079000 Uiso calc U P R 0.310(4) A 2
H H25E -0.144211 0.896579 0.076505 0.079000 Uiso calc U P R 0.310(4) A 2
H H25F 0.038616 0.968663 0.096958 0.079000 Uiso calc U P R 0.310(4) A 2
C C26A -0.025(2) 0.7161(17) 0.0206(16) 0.050(2) Uani d . P D 0.310(4) A 2
H H26D 0.083090 0.739759 0.024574 0.075000 Uiso calc U P R 0.310(4) A 2
H H26E -0.084045 0.734654 -0.046142 0.075000 Uiso calc U P R 0.310(4) A 2
H H26F -0.078085 0.622484 0.009667 0.075000 Uiso calc U P R 0.310(4) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O1 . . 114.6(6) ?
O2 B1 C2 . . 122.3(8) ?
O1 B1 C2 . . 123.0(9) ?
C11 C1 C2 . . 113.2(6) ?
C11 C1 C3 . . 110.5(7) ?
C2 C1 C3 . . 111.6(7) ?
C11 C1 H1 . . 107.100000 ?
C2 C1 H1 . . 107.100000 ?
C3 C1 H1 . . 107.100000 ?
C1 C2 C4 . . 111.7(7) ?
C1 C2 B1 . . 111.5(6) ?
C4 C2 B1 . . 110.6(6) ?
C1 C2 H2 . . 107.600000 ?
C4 C2 H2 . . 107.600000 ?
B1 C2 H2 . . 107.600000 ?
C1 C3 H3A . . 109.500000 ?
C1 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C1 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C5 C4 C2 . . 112.0(7) ?
C5 C4 H4A . . 109.200000 ?
C2 C4 H4A . . 109.200000 ?
C5 C4 H4B . . 109.200000 ?
C2 C4 H4B . . 109.200000 ?
H4A C4 H4B . . 107.900000 ?
C31 C5 C4 . . 113.8(7) ?
C31 C5 H5A . . 108.800000 ?
C4 C5 H5A . . 108.800000 ?
C31 C5 H5B . . 108.800000 ?
C4 C5 H5B . . 108.800000 ?
H5A C5 H5B . . 107.700000 ?
C12 C11 C16 . . 115.9(7) ?
C12 C11 C1 . . 125.9(8) ?
C16 C11 C1 . . 118.0(7) ?
C11 C12 C13 . . 122.4(9) ?
C11 C12 H12 . . 118.800000 ?
C13 C12 H12 . . 118.800000 ?
C14 C13 C12 . . 118.5(10) ?
C14 C13 H13 . . 120.700000 ?
C12 C13 H13 . . 120.700000 ?
C15 C14 C13 . . 120.6(8) ?
C15 C14 H14 . . 119.700000 ?
C13 C14 H14 . . 119.700000 ?
C14 C15 C16 . . 121.5(10) ?
C14 C15 H15 . . 119.300000 ?
C16 C15 H15 . . 119.300000 ?
C15 C16 C11 . . 119.8(9) ?
C15 C16 H16 . . 120.100000 ?
C11 C16 H16 . . 120.100000 ?
C35 C31 C32 . . 108.1(6) ?
C35 C31 C5 . . 124.1(8) ?
C32 C31 C5 . . 127.7(9) ?
C35 C31 Fe1 . . 70.5(4) ?
C32 C31 Fe1 . . 68.7(3) ?
C5 C31 Fe1 . . 128.6(5) ?
C31 C32 C33 . . 108.1(6) ?
C31 C32 Fe1 . . 70.4(4) ?
C33 C32 Fe1 . . 69.7(4) ?
C31 C32 H32 . . 126.000000 ?
C33 C32 H32 . . 126.000000 ?
Fe1 C32 H32 . . 125.500000 ?
C34 C33 C32 . . 106.5(6) ?
C34 C33 Fe1 . . 69.9(4) ?
C32 C33 Fe1 . . 69.2(4) ?
C34 C33 H33 . . 126.700000 ?
C32 C33 H33 . . 126.700000 ?
Fe1 C33 H33 . . 125.800000 ?
C35 C34 C33 . . 109.6(6) ?
C35 C34 Fe1 . . 70.8(4) ?
C33 C34 Fe1 . . 69.6(4) ?
C35 C34 H34 . . 125.200000 ?
C33 C34 H34 . . 125.200000 ?
Fe1 C34 H34 . . 125.900000 ?
C31 C35 C34 . . 107.7(6) ?
C31 C35 Fe1 . . 69.6(4) ?
C34 C35 Fe1 . . 69.0(4) ?
C31 C35 H35 . . 126.200000 ?
C34 C35 H35 . . 126.200000 ?
Fe1 C35 H35 . . 126.800000 ?
C39 Fe1 C32 . . 142.4(5) ?
C39 Fe1 C40 . . 40.9(3) ?
C32 Fe1 C40 . . 176.5(5) ?
C39 Fe1 C33 . . 112.5(4) ?
C32 Fe1 C33 . . 41.1(3) ?
C40 Fe1 C33 . . 141.7(5) ?
C39 Fe1 C34 . . 111.0(4) ?
C32 Fe1 C34 . . 67.9(3) ?
C40 Fe1 C34 . . 113.0(4) ?
C33 Fe1 C34 . . 40.5(3) ?
C39 Fe1 C38 . . 40.8(3) ?
C32 Fe1 C38 . . 113.7(4) ?
C40 Fe1 C38 . . 68.1(4) ?
C33 Fe1 C38 . . 111.4(4) ?
C34 Fe1 C38 . . 138.0(4) ?
C39 Fe1 C31 . . 176.1(5) ?
C32 Fe1 C31 . . 40.9(3) ?
C40 Fe1 C31 . . 135.9(5) ?
C33 Fe1 C31 . . 68.8(3) ?
C34 Fe1 C31 . . 67.4(3) ?
C38 Fe1 C31 . . 142.7(5) ?
C39 Fe1 C36 . . 68.3(3) ?
C32 Fe1 C36 . . 137.2(4) ?
C40 Fe1 C36 . . 40.0(4) ?
C33 Fe1 C36 . . 178.1(5) ?
C34 Fe1 C36 . . 141.2(5) ?
C38 Fe1 C36 . . 68.0(3) ?
C31 Fe1 C36 . . 110.5(4) ?
C39 Fe1 C37 . . 68.0(3) ?
C32 Fe1 C37 . . 112.0(4) ?
C40 Fe1 C37 . . 67.2(3) ?
C33 Fe1 C37 . . 138.4(4) ?
C34 Fe1 C37 . . 178.3(5) ?
C38 Fe1 C37 . . 40.3(3) ?
C31 Fe1 C37 . . 113.7(4) ?
C36 Fe1 C37 . . 40.0(3) ?
C39 Fe1 C35 . . 136.7(5) ?
C32 Fe1 C35 . . 68.0(3) ?
C40 Fe1 C35 . . 110.3(4) ?
C33 Fe1 C35 . . 68.4(3) ?
C34 Fe1 C35 . . 40.2(3) ?
C38 Fe1 C35 . . 177.4(5) ?
C31 Fe1 C35 . . 39.8(3) ?
C36 Fe1 C35 . . 112.3(4) ?
C37 Fe1 C35 . . 141.5(5) ?
C40 C36 C37 . . 107.4(8) ?
C40 C36 Fe1 . . 68.9(4) ?
C37 C36 Fe1 . . 70.1(4) ?
C40 C36 H36 . . 126.300000 ?
C37 C36 H36 . . 126.300000 ?
Fe1 C36 H36 . . 126.300000 ?
C36 C37 C38 . . 108.7(7) ?
C36 C37 Fe1 . . 69.9(4) ?
C38 C37 Fe1 . . 69.2(4) ?
C36 C37 H37 . . 125.600000 ?
C38 C37 H37 . . 125.600000 ?
Fe1 C37 H37 . . 126.800000 ?
C37 C38 C39 . . 107.3(6) ?
C37 C38 Fe1 . . 70.5(4) ?
C39 C38 Fe1 . . 68.6(4) ?
C37 C38 H38 . . 126.300000 ?
C39 C38 H38 . . 126.300000 ?
Fe1 C38 H38 . . 126.200000 ?
C40 C39 C38 . . 107.6(7) ?
C40 C39 Fe1 . . 70.1(4) ?
C38 C39 Fe1 . . 70.6(4) ?
C40 C39 H39 . . 126.200000 ?
C38 C39 H39 . . 126.200000 ?
Fe1 C39 H39 . . 124.600000 ?
C36 C40 C39 . . 108.9(7) ?
C36 C40 Fe1 . . 71.0(4) ?
C39 C40 Fe1 . . 69.0(4) ?
C36 C40 H40 . . 125.600000 ?
C39 C40 H40 . . 125.600000 ?
Fe1 C40 H40 . . 126.000000 ?
B1 O1 C21 . . 107.9(6) ?
B1 O2 C22 . . 106.4(6) ?
O1 C21 C23 . . 104.6(6) ?
O1 C21 C24 . . 111.6(7) ?
C23 C21 C24 . . 113.3(6) ?
O1 C21 C22 . . 99.9(5) ?
C23 C21 C22 . . 117.9(5) ?
C24 C21 C22 . . 108.6(6) ?
O2 C22 C26 . . 106.1(6) ?
O2 C22 C21 . . 105.1(4) ?
C26 C22 C21 . . 116.6(5) ?
O2 C22 C25 . . 105.6(7) ?
C26 C22 C25 . . 113.1(7) ?
C21 C22 C25 . . 109.5(6) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C21 C24 H24A . . 109.500000 ?
C21 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C21 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 H26A . . 109.500000 ?
C22 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C22 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
O1A B1A O2A . . 109.4(11) ?
O1A B1A C2A . . 125.9(15) ?
O2A B1A C2A . . 124.6(14) ?
C11A C1A C3A . . 111.7(12) ?
C11A C1A C2A . . 111.6(10) ?
C3A C1A C2A . . 113.9(11) ?
C11A C1A H1A . . 106.400000 ?
C3A C1A H1A . . 106.400000 ?
C2A C1A H1A . . 106.400000 ?
C1A C2A B1A . . 112.8(11) ?
C1A C2A C4A . . 105.2(9) ?
B1A C2A C4A . . 108.9(12) ?
C1A C2A H2A . . 109.900000 ?
B1A C2A H2A . . 109.900000 ?
C4A C2A H2A . . 109.900000 ?
C1A C3A H3A1 . . 109.500000 ?
C1A C3A H3A2 . . 109.500000 ?
H3A1 C3A H3A2 . . 109.500000 ?
C1A C3A H3A3 . . 109.500000 ?
H3A1 C3A H3A3 . . 109.500000 ?
H3A2 C3A H3A3 . . 109.500000 ?
C5A C4A C2A . . 110.6(11) ?
C5A C4A H4A1 . . 109.500000 ?
C2A C4A H4A1 . . 109.500000 ?
C5A C4A H4A2 . . 109.500000 ?
C2A C4A H4A2 . . 109.500000 ?
H4A1 C4A H4A2 . . 108.100000 ?
C31A C5A C4A . . 115.4(10) ?
C31A C5A H5A1 . . 108.400000 ?
C4A C5A H5A1 . . 108.400000 ?
C31A C5A H5A2 . . 108.400000 ?
C4A C5A H5A2 . . 108.400000 ?
H5A1 C5A H5A2 . . 107.500000 ?
C12A C11A C16A . . 117.2(13) ?
C12A C11A C1A . . 122.2(13) ?
C16A C11A C1A . . 119.3(13) ?
C13A C12A C11A . . 117.8(16) ?
C13A C12A H12A . . 121.100000 ?
C11A C12A H12A . . 121.100000 ?
C14A C13A C12A . . 120.7(18) ?
C14A C13A H13A . . 119.600000 ?
C12A C13A H13A . . 119.600000 ?
C15A C14A C13A . . 121.5(17) ?
C15A C14A H14A . . 119.300000 ?
C13A C14A H14A . . 119.300000 ?
C14A C15A C16A . . 118.4(17) ?
C14A C15A H15A . . 120.800000 ?
C16A C15A H15A . . 120.800000 ?
C15A C16A C11A . . 120.7(16) ?
C15A C16A H16A . . 119.600000 ?
C11A C16A H16A . . 119.600000 ?
C35A C31A C32A . . 108.1(10) ?
C35A C31A C5A . . 123.5(15) ?
C32A C31A C5A . . 127.8(15) ?
C35A C31A Fe1A . . 68.2(6) ?
C32A C31A Fe1A . . 70.0(6) ?
C5A C31A Fe1A . . 134.1(8) ?
C31A C32A C33A . . 107.8(11) ?
C31A C32A Fe1A . . 69.9(6) ?
C33A C32A Fe1A . . 69.0(6) ?
C31A C32A H32A . . 126.100000 ?
C33A C32A H32A . . 126.100000 ?
Fe1A C32A H32A . . 126.500000 ?
C32A C33A C34A . . 109.0(11) ?
C32A C33A Fe1A . . 70.5(6) ?
C34A C33A Fe1A . . 68.6(6) ?
C32A C33A H33A . . 125.500000 ?
C34A C33A H33A . . 125.500000 ?
Fe1A C33A H33A . . 127.000000 ?
C33A C34A C35A . . 106.4(11) ?
C33A C34A Fe1A . . 70.4(6) ?
C35A C34A Fe1A . . 69.3(6) ?
C33A C34A H34A . . 126.800000 ?
C35A C34A H34A . . 126.800000 ?
Fe1A C34A H34A . . 125.100000 ?
C31A C35A C34A . . 108.7(11) ?
C31A C35A Fe1A . . 71.3(6) ?
C34A C35A Fe1A . . 69.1(6) ?
C31A C35A H35A . . 125.700000 ?
C34A C35A H35A . . 125.700000 ?
Fe1A C35A H35A . . 125.500000 ?
C34A Fe1A C35A . . 41.6(4) ?
C34A Fe1A C36A . . 139.6(9) ?
C35A Fe1A C36A . . 113.5(8) ?
C34A Fe1A C39A . . 110.5(7) ?
C35A Fe1A C39A . . 141.0(8) ?
C36A Fe1A C39A . . 67.7(6) ?
C34A Fe1A C33A . . 41.0(4) ?
C35A Fe1A C33A . . 68.5(6) ?
C36A Fe1A C33A . . 177.5(8) ?
C39A Fe1A C33A . . 109.8(7) ?
C34A Fe1A C40A . . 110.5(8) ?
C35A Fe1A C40A . . 113.6(8) ?
C36A Fe1A C40A . . 40.9(5) ?
C39A Fe1A C40A . . 40.2(4) ?
C33A Fe1A C40A . . 137.3(8) ?
C34A Fe1A C37A . . 178.1(8) ?
C35A Fe1A C37A . . 140.0(9) ?
C36A Fe1A C37A . . 40.1(4) ?
C39A Fe1A C37A . . 67.6(6) ?
C33A Fe1A C37A . . 139.2(8) ?
C40A Fe1A C37A . . 68.1(6) ?
C34A Fe1A C38A . . 137.9(9) ?
C35A Fe1A C38A . . 178.4(8) ?
C36A Fe1A C38A . . 67.8(6) ?
C39A Fe1A C38A . . 40.1(4) ?
C33A Fe1A C38A . . 110.2(7) ?
C40A Fe1A C38A . . 68.0(6) ?
C37A Fe1A C38A . . 40.5(4) ?
C34A Fe1A C31A . . 69.1(6) ?
C35A Fe1A C31A . . 40.5(5) ?
C36A Fe1A C31A . . 114.6(8) ?
C39A Fe1A C31A . . 177.0(9) ?
C33A Fe1A C31A . . 67.8(5) ?
C40A Fe1A C31A . . 142.8(8) ?
C37A Fe1A C31A . . 112.8(7) ?
C38A Fe1A C31A . . 138.3(8) ?
C34A Fe1A C32A . . 69.0(6) ?
C35A Fe1A C32A . . 68.2(6) ?
C36A Fe1A C32A . . 141.2(8) ?
C39A Fe1A C32A . . 136.9(8) ?
C33A Fe1A C32A . . 40.5(4) ?
C40A Fe1A C32A . . 177.0(9) ?
C37A Fe1A C32A . . 112.3(8) ?
C38A Fe1A C32A . . 110.2(8) ?
C31A Fe1A C32A . . 40.1(4) ?
C37A C36A C40A . . 108.4(12) ?
C37A C36A Fe1A . . 70.4(6) ?
C40A C36A Fe1A . . 69.8(6) ?
C37A C36A H36A . . 125.800000 ?
C40A C36A H36A . . 125.800000 ?
Fe1A C36A H36A . . 125.500000 ?
C36A C37A C38A . . 107.9(11) ?
C36A C37A Fe1A . . 69.5(6) ?
C38A C37A Fe1A . . 69.8(6) ?
C36A C37A H37A . . 126.000000 ?
C38A C37A H37A . . 126.000000 ?
Fe1A C37A H37A . . 126.300000 ?
C39A C38A C37A . . 107.5(11) ?
C39A C38A Fe1A . . 69.6(6) ?
C37A C38A Fe1A . . 69.7(6) ?
C39A C38A H38A . . 126.200000 ?
C37A C38A H38A . . 126.200000 ?
Fe1A C38A H38A . . 126.000000 ?
C38A C39A C40A . . 109.3(10) ?
C38A C39A Fe1A . . 70.3(6) ?
C40A C39A Fe1A . . 70.0(6) ?
C38A C39A H39A . . 125.400000 ?
C40A C39A H39A . . 125.400000 ?
Fe1A C39A H39A . . 125.900000 ?
C39A C40A C36A . . 106.8(11) ?
C39A C40A Fe1A . . 69.8(6) ?
C36A C40A Fe1A . . 69.3(6) ?
C39A C40A H40A . . 126.600000 ?
C36A C40A H40A . . 126.600000 ?
Fe1A C40A H40A . . 125.900000 ?
B1A O1A C21A . . 103.2(12) ?
B1A O2A C22A . . 107.6(11) ?
C22A C21A O1A . . 97.5(10) ?
C22A C21A C23A . . 117.6(13) ?
O1A C21A C23A . . 94.2(12) ?
C22A C21A C24A . . 84.3(11) ?
O1A C21A C24A . . 133.7(13) ?
C23A C21A C24A . . 125.9(14) ?
O2A C22A C25A . . 112.5(14) ?
O2A C22A C21A . . 95.8(10) ?
C25A C22A C21A . . 131.9(16) ?
O2A C22A C26A . . 108.9(12) ?
C25A C22A C26A . . 110.4(15) ?
C21A C22A C26A . . 94.7(10) ?
C21A C23A H23D . . 109.500000 ?
C21A C23A H23E . . 109.500000 ?
H23D C23A H23E . . 109.500000 ?
C21A C23A H23F . . 109.500000 ?
H23D C23A H23F . . 109.500000 ?
H23E C23A H23F . . 109.500000 ?
C21A C24A H24D . . 109.500000 ?
C21A C24A H24E . . 109.500000 ?
H24D C24A H24E . . 109.500000 ?
C21A C24A H24F . . 109.500000 ?
H24D C24A H24F . . 109.500000 ?
H24E C24A H24F . . 109.500000 ?
C22A C25A H25D . . 109.500000 ?
C22A C25A H25E . . 109.500000 ?
H25D C25A H25E . . 109.500000 ?
C22A C25A H25F . . 109.500000 ?
H25D C25A H25F . . 109.500000 ?
H25E C25A H25F . . 109.500000 ?
C22A C26A H26D . . 109.500000 ?
C22A C26A H26E . . 109.500000 ?
H26D C26A H26E . . 109.500000 ?
C22A C26A H26F . . 109.500000 ?
H26D C26A H26F . . 109.500000 ?
H26E C26A H26F . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O2 . 1.337(12) ?
B1 O1 . 1.379(11) ?
B1 C2 . 1.569(9) ?
C1 C11 . 1.520(9) ?
C1 C2 . 1.523(9) ?
C1 C3 . 1.538(11) ?
C1 H1 . 1.000000 ?
C2 C4 . 1.548(10) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C4 C5 . 1.516(10) ?
C4 H4A . 0.990000 ?
C4 H4B . 0.990000 ?
C5 C31 . 1.497(9) ?
C5 H5A . 0.990000 ?
C5 H5B . 0.990000 ?
C11 C12 . 1.399(12) ?
C11 C16 . 1.427(13) ?
C12 C13 . 1.400(11) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.358(11) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.352(13) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.379(13) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C31 C35 . 1.409(12) ?
C31 C32 . 1.431(9) ?
C31 Fe1 . 2.062(6) ?
C32 C33 . 1.435(9) ?
C32 Fe1 . 2.039(7) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.416(9) ?
C33 Fe1 . 2.046(7) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.416(10) ?
C34 Fe1 . 2.049(7) ?
C34 H34 . 0.950000 ?
C35 Fe1 . 2.074(7) ?
C35 H35 . 0.950000 ?
Fe1 C39 . 2.029(7) ?
Fe1 C40 . 2.044(7) ?
Fe1 C38 . 2.056(7) ?
Fe1 C36 . 2.072(7) ?
Fe1 C37 . 2.074(7) ?
C36 C40 . 1.410(12) ?
C36 C37 . 1.417(9) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.424(9) ?
C37 H37 . 0.950000 ?
C38 C39 . 1.424(10) ?
C38 H38 . 0.950000 ?
C39 C40 . 1.422(11) ?
C39 H39 . 0.950000 ?
C40 H40 . 0.950000 ?
O1 C21 . 1.489(8) ?
O2 C22 . 1.461(7) ?
C21 C23 . 1.530(8) ?
C21 C24 . 1.540(10) ?
C21 C22 . 1.570(8) ?
C22 C26 . 1.492(9) ?
C22 C25 . 1.570(10) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
B1A O1A . 1.356(16) ?
B1A O2A . 1.365(17) ?
B1A C2A . 1.576(13) ?
C1A C11A . 1.519(13) ?
C1A C3A . 1.522(15) ?
C1A C2A . 1.551(13) ?
C1A H1A . 1.000000 ?
C2A C4A . 1.581(14) ?
C2A H2A . 1.000000 ?
C3A H3A1 . 0.980000 ?
C3A H3A2 . 0.980000 ?
C3A H3A3 . 0.980000 ?
C4A C5A . 1.512(14) ?
C4A H4A1 . 0.990000 ?
C4A H4A2 . 0.990000 ?
C5A C31A . 1.499(12) ?
C5A H5A1 . 0.990000 ?
C5A H5A2 . 0.990000 ?
C11A C12A . 1.409(18) ?
C11A C16A . 1.455(19) ?
C12A C13A . 1.407(17) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.363(17) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.335(18) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.390(19) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
C31A C35A . 1.422(17) ?
C31A C32A . 1.422(13) ?
C31A Fe1A . 2.073(10) ?
C32A C33A . 1.427(13) ?
C32A Fe1A . 2.074(11) ?
C32A H32A . 0.950000 ?
C33A C34A . 1.429(13) ?
C33A Fe1A . 2.054(11) ?
C33A H33A . 0.950000 ?
C34A C35A . 1.443(13) ?
C34A Fe1A . 2.030(11) ?
C34A H34A . 0.950000 ?
C35A Fe1A . 2.032(11) ?
C35A H35A . 0.950000 ?
Fe1A C36A . 2.050(11) ?
Fe1A C39A . 2.053(10) ?
Fe1A C40A . 2.057(11) ?
Fe1A C37A . 2.062(11) ?
Fe1A C38A . 2.063(11) ?
C36A C37A . 1.410(14) ?
C36A C40A . 1.434(17) ?
C36A H36A . 0.950000 ?
C37A C38A . 1.427(14) ?
C37A H37A . 0.950000 ?
C38A C39A . 1.410(13) ?
C38A H38A . 0.950000 ?
C39A C40A . 1.413(12) ?
C39A H39A . 0.950000 ?
C40A H40A . 0.950000 ?
O1A C21A . 1.520(14) ?
O2A C22A . 1.489(14) ?
C21A C22A . 1.515(14) ?
C21A C23A . 1.526(13) ?
C21A C24A . 1.555(14) ?
C22A C25A . 1.511(14) ?
C22A C26A . 1.634(14) ?
C23A H23D . 0.980000 ?
C23A H23E . 0.980000 ?
C23A H23F . 0.980000 ?
C24A H24D . 0.980000 ?
C24A H24E . 0.980000 ?
C24A H24F . 0.980000 ?
C25A H25D . 0.980000 ?
C25A H25E . 0.980000 ?
C25A H25F . 0.980000 ?
C26A H26D . 0.980000 ?
C26A H26E . 0.980000 ?
C26A H26F . 0.980000 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C1 C2 C4 . . . . -52.5(10) ?
C3 C1 C2 C4 . . . . -177.9(8) ?
C11 C1 C2 B1 . . . . -176.8(7) ?
C3 C1 C2 B1 . . . . 57.8(10) ?
O2 B1 C2 C1 . . . . -129.9(9) ?
O1 B1 C2 C1 . . . . 50.9(11) ?
O2 B1 C2 C4 . . . . 105.2(10) ?
O1 B1 C2 C4 . . . . -74.0(11) ?
C1 C2 C4 C5 . . . . 172.3(7) ?
B1 C2 C4 C5 . . . . -62.9(10) ?
C2 C4 C5 C31 . . . . -175.8(7) ?
C2 C1 C11 C12 . . . . -59.8(10) ?
C3 C1 C11 C12 . . . . 66.2(10) ?
C2 C1 C11 C16 . . . . 113.4(9) ?
C3 C1 C11 C16 . . . . -120.6(9) ?
C16 C11 C12 C13 . . . . 5.9(11) ?
C1 C11 C12 C13 . . . . 179.3(8) ?
C11 C12 C13 C14 . . . . 1.2(13) ?
C12 C13 C14 C15 . . . . -10.9(15) ?
C13 C14 C15 C16 . . . . 13.2(17) ?
C14 C15 C16 C11 . . . . -5.5(17) ?
C12 C11 C16 C15 . . . . -3.8(14) ?
C1 C11 C16 C15 . . . . -177.7(9) ?
C4 C5 C31 C35 . . . . 155.4(7) ?
C4 C5 C31 C32 . . . . -27.8(10) ?
C4 C5 C31 Fe1 . . . . 63.9(11) ?
C35 C31 C32 C33 . . . . 0.0(7) ?
C5 C31 C32 C33 . . . . -177.1(6) ?
Fe1 C31 C32 C33 . . . . 59.8(4) ?
C35 C31 C32 Fe1 . . . . -59.7(5) ?
C5 C31 C32 Fe1 . . . . 123.1(7) ?
C31 C32 C33 C34 . . . . 0.0(7) ?
Fe1 C32 C33 C34 . . . . 60.2(4) ?
C31 C32 C33 Fe1 . . . . -60.3(4) ?
C32 C33 C34 C35 . . . . 0.0(7) ?
Fe1 C33 C34 C35 . . . . 59.7(5) ?
C32 C33 C34 Fe1 . . . . -59.8(4) ?
C32 C31 C35 C34 . . . . -0.1(7) ?
C5 C31 C35 C34 . . . . 177.2(6) ?
Fe1 C31 C35 C34 . . . . -58.7(5) ?
C32 C31 C35 Fe1 . . . . 58.6(5) ?
C5 C31 C35 Fe1 . . . . -124.1(7) ?
C33 C34 C35 C31 . . . . 0.1(7) ?
Fe1 C34 C35 C31 . . . . 59.1(5) ?
C33 C34 C35 Fe1 . . . . -59.0(5) ?
C40 C36 C37 C38 . . . . 0.6(8) ?
Fe1 C36 C37 C38 . . . . -58.4(5) ?
C40 C36 C37 Fe1 . . . . 59.0(5) ?
C36 C37 C38 C39 . . . . 0.0(7) ?
Fe1 C37 C38 C39 . . . . -58.9(5) ?
C36 C37 C38 Fe1 . . . . 58.9(5) ?
C37 C38 C39 C40 . . . . -0.6(8) ?
Fe1 C38 C39 C40 . . . . -60.7(5) ?
C37 C38 C39 Fe1 . . . . 60.1(5) ?
C37 C36 C40 C39 . . . . -1.0(8) ?
Fe1 C36 C40 C39 . . . . 58.8(5) ?
C37 C36 C40 Fe1 . . . . -59.7(5) ?
C38 C39 C40 C36 . . . . 1.0(8) ?
Fe1 C39 C40 C36 . . . . -60.0(5) ?
C38 C39 C40 Fe1 . . . . 61.0(5) ?
O2 B1 O1 C21 . . . . 6.5(11) ?
C2 B1 O1 C21 . . . . -174.3(7) ?
O1 B1 O2 C22 . . . . 10.2(11) ?
C2 B1 O2 C22 . . . . -169.0(7) ?
B1 O1 C21 C23 . . . . 103.9(8) ?
B1 O1 C21 C24 . . . . -133.2(8) ?
B1 O1 C21 C22 . . . . -18.6(8) ?
B1 O2 C22 C26 . . . . 102.4(8) ?
B1 O2 C22 C21 . . . . -21.6(8) ?
B1 O2 C22 C25 . . . . -137.3(8) ?
O1 C21 C22 O2 . . . . 24.0(7) ?
C23 C21 C22 O2 . . . . -88.4(7) ?
C24 C21 C22 O2 . . . . 141.0(7) ?
O1 C21 C22 C26 . . . . -93.1(7) ?
C23 C21 C22 C26 . . . . 154.5(7) ?
C24 C21 C22 C26 . . . . 23.9(9) ?
O1 C21 C22 C25 . . . . 137.0(7) ?
C23 C21 C22 C25 . . . . 24.5(8) ?
C24 C21 C22 C25 . . . . -106.1(8) ?
C11A C1A C2A B1A . . . . -169.4(12) ?
C3A C1A C2A B1A . . . . -41.7(17) ?
C11A C1A C2A C4A . . . . 72.1(13) ?
C3A C1A C2A C4A . . . . -160.3(13) ?
O1A B1A C2A C1A . . . . 137.(2) ?
O2A B1A C2A C1A . . . . -48.(2) ?
O1A B1A C2A C4A . . . . -107.(2) ?
O2A B1A C2A C4A . . . . 68.(2) ?
C1A C2A C4A C5A . . . . -167.4(11) ?
B1A C2A C4A C5A . . . . 71.4(16) ?
C2A C4A C5A C31A . . . . 177.3(12) ?
C3A C1A C11A C12A . . . . 130.1(19) ?
C2A C1A C11A C12A . . . . -101.(2) ?
C3A C1A C11A C16A . . . . -63.(2) ?
C2A C1A C11A C16A . . . . 66.(2) ?
C16A C11A C12A C13A . . . . 5.(3) ?
C1A C11A C12A C13A . . . . 172.(2) ?
C11A C12A C13A C14A . . . . 10.(4) ?
C12A C13A C14A C15A . . . . -23.(4) ?
C13A C14A C15A C16A . . . . 18.(4) ?
C14A C15A C16A C11A . . . . -2.(4) ?
C12A C11A C16A C15A . . . . -10.(4) ?
C1A C11A C16A C15A . . . . -177.(2) ?
C4A C5A C31A C35A . . . . 49.5(16) ?
C4A C5A C31A C32A . . . . -140.3(14) ?
C4A C5A C31A Fe1A . . . . -42.(2) ?
C35A C31A C32A C33A . . . . 1.1(13) ?
C5A C31A C32A C33A . . . . -170.3(10) ?
Fe1A C31A C32A C33A . . . . 58.8(8) ?
C35A C31A C32A Fe1A . . . . -57.7(8) ?
C5A C31A C32A Fe1A . . . . 130.9(12) ?
C31A C32A C33A C34A . . . . -1.4(14) ?
Fe1A C32A C33A C34A . . . . 57.9(8) ?
C31A C32A C33A Fe1A . . . . -59.4(8) ?
C32A C33A C34A C35A . . . . 1.1(13) ?
Fe1A C33A C34A C35A . . . . 60.2(8) ?
C32A C33A C34A Fe1A . . . . -59.1(8) ?
C32A C31A C35A C34A . . . . -0.4(13) ?
C5A C31A C35A C34A . . . . 171.4(10) ?
Fe1A C31A C35A C34A . . . . -59.2(8) ?
C32A C31A C35A Fe1A . . . . 58.8(8) ?
C5A C31A C35A Fe1A . . . . -129.4(11) ?
C33A C34A C35A C31A . . . . -0.4(13) ?
Fe1A C34A C35A C31A . . . . 60.6(8) ?
C33A C34A C35A Fe1A . . . . -61.0(8) ?
C40A C36A C37A C38A . . . . 0.3(14) ?
Fe1A C36A C37A C38A . . . . -59.4(9) ?
C40A C36A C37A Fe1A . . . . 59.7(9) ?
C36A C37A C38A C39A . . . . -0.4(14) ?
Fe1A C37A C38A C39A . . . . -59.6(8) ?
C36A C37A C38A Fe1A . . . . 59.2(9) ?
C37A C38A C39A C40A . . . . 0.3(13) ?
Fe1A C38A C39A C40A . . . . -59.4(8) ?
C37A C38A C39A Fe1A . . . . 59.7(8) ?
C38A C39A C40A C36A . . . . -0.1(13) ?
Fe1A C39A C40A C36A . . . . -59.7(8) ?
C38A C39A C40A Fe1A . . . . 59.6(8) ?
C37A C36A C40A C39A . . . . -0.1(14) ?
Fe1A C36A C40A C39A . . . . 59.9(8) ?
C37A C36A C40A Fe1A . . . . -60.1(9) ?
O2A B1A O1A C21A . . . . -23.(2) ?
C2A B1A O1A C21A . . . . 153.2(16) ?
O1A B1A O2A C22A . . . . -10.(3) ?
C2A B1A O2A C22A . . . . 174.1(15) ?
B1A O1A C21A C22A . . . . 45.2(17) ?
B1A O1A C21A C23A . . . . 163.8(18) ?
B1A O1A C21A C24A . . . . -44.(3) ?
B1A O2A C22A C25A . . . . 178.(2) ?
B1A O2A C22A C21A . . . . 37.7(19) ?
B1A O2A C22A C26A . . . . -59.(2) ?
O1A C21A C22A O2A . . . . -47.5(13) ?
C23A C21A C22A O2A . . . . -146.3(15) ?
C24A C21A C22A O2A . . . . 85.9(13) ?
O1A C21A C22A C25A . . . . -175.(2) ?
C23A C21A C22A C25A . . . . 86.(2) ?
C24A C21A C22A C25A . . . . -42.(2) ?
O1A C21A C22A C26A . . . . 62.1(12) ?
C23A C21A C22A C26A . . . . -36.7(16) ?
C24A C21A C22A C26A . . . . -164.5(12) ?
