#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:50:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347522.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_4347522
loop_
_publ_author_name
'Marmier, Mathieu'
'Wise, Matthew D.'
'Holstein, Julian J.'
'Pattison, Philip'
'Schenk, Kurt'
'Solari, Euro'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Carboxylic Acid Functionalized Clathrochelate Complexes: Large, Robust,
 and Easy-to-Access Metalloligands.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4006
_journal_page_last               4015
_journal_paper_doi               10.1021/acs.inorgchem.6b00276
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H34 B2 Fe N6 O10, 3(C2 H6 O S)'
_chemical_formula_sum            'C38 H52 B2 Fe N6 O13 S3'
_chemical_formula_weight         974.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.950(4)
_cell_length_b                   22.639(5)
_cell_length_c                   10.833(2)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     4881.4(17)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphit
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38979
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        12.500
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.200
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0734
_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)+(0.0510P)²+35.9726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3112
_reflns_number_total             4292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00276_si_002.cif
_cod_data_source_block           ligand6
_cod_original_cell_volume        4881.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347522
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.970
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.34839(4) 0.7500 0.0134(3) Uani 1 2 d S T P . .
C1_1 C 0.3059(2) 0.34476(19) 0.9601(4) 0.0171(11) Uani 1 1 d D . . . .
C2_1 C 0.3073(2) 0.36005(19) 1.0855(4) 0.0161(10) Uani 1 1 d D . . . .
H2_1 H 0.3479 0.3748 1.1249 0.019 Uiso 1 1 calc R U . . .
C3_1 C 0.2508(2) 0.35428(19) 1.1549(4) 0.0189(11) Uani 1 1 d D . . . .
C4_1 C 0.1921(2) 0.3309(2) 1.0989(4) 0.0230(12) Uani 1 1 d D . . . .
H4_1 H 0.1540 0.3256 1.1457 0.028 Uiso 1 1 calc R U . . .
B7_1 B 0.3722(2) 0.3477(2) 0.8858(5) 0.0161(12) Uani 1 1 d D . . . .
C6_1 C 0.2449(2) 0.3226(2) 0.9063(5) 0.0250(12) Uani 1 1 d D . . . .
H6_1 H 0.2418 0.3125 0.8211 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.1890(2) 0.3152(2) 0.9747(4) 0.0256(12) Uani 1 1 d D . . . .
H5_1 H 0.1486 0.2995 0.9364 0.031 Uiso 1 1 calc R U . . .
O8_1 O 0.40489(16) 0.40798(14) 0.9008(3) 0.0172(8) Uani 1 1 d D . . . .
N9_1 N 0.45865(19) 0.41381(16) 0.8274(4) 0.0147(9) Uani 1 1 d D . . . .
C10_1 C 0.4747(2) 0.46740(19) 0.7947(4) 0.0182(11) Uani 1 1 d D . . . .
C10A_1 C 0.4451(3) 0.5232(2) 0.8422(5) 0.0224(12) Uani 1 1 d D . . . .
H10A_1 H 0.4407 0.5196 0.9324 0.027 Uiso 1 1 calc R U . . .
H10B_1 H 0.3996 0.5292 0.8016 0.027 Uiso 1 1 calc R U . . .
O3C_1 O 0.20273(18) 0.36230(16) 1.3480(3) 0.0288(9) Uani 1 1 d D . . . .
H3C_1 H 0.2066 0.3784 1.4180 0.043 Uiso 1 1 calc R U . . .
O3B_1 O 0.3050(2) 0.40109(19) 1.3323(4) 0.0380(11) Uani 1 1 d D . . . .
C3A_1 C 0.2557(3) 0.3746(2) 1.2873(4) 0.0234(12) Uani 1 1 d D . . . .
C10B_1 C 0.4896(3) 0.5767(2) 0.8164(5) 0.0281(13) Uani 1 1 d D . . . .
H10C_1 H 0.4647 0.6135 0.8318 0.034 Uiso 1 1 calc R U . . .
H10D_1 H 0.5303 0.5759 0.8740 0.034 Uiso 1 1 calc R U . . .
O15_1 O 0.35497(15) 0.33558(14) 0.7526(3) 0.0160(7) Uani 1 1 d D . . . .
N16_1 N 0.41122(19) 0.32770(17) 0.6874(4) 0.0156(9) Uani 1 1 d D . . . .
C17_1 C 0.4034(2) 0.29673(19) 0.5860(4) 0.0139(10) Uani 1 1 d D . . . .
C18_1 C 0.4672(2) 0.28674(19) 0.5312(4) 0.0158(10) Uani 1 1 d D . . . .
N19_1 N 0.51774(18) 0.30519(16) 0.6045(4) 0.0153(9) Uani 1 1 d D . . . .
O20_1 O 0.58050(15) 0.30144(14) 0.5584(3) 0.0174(8) Uani 1 1 d D . . . .
C17A_1 C 0.3382(2) 0.2725(2) 0.5305(5) 0.0219(12) Uani 1 1 d D . . . .
H17A_1 H 0.3081 0.3055 0.5033 0.026 Uiso 1 1 calc R U . . .
H17B_1 H 0.3158 0.2495 0.5937 0.026 Uiso 1 1 calc R U . . .
C17B_1 C 0.3500(3) 0.2325(3) 0.4194(6) 0.0398(16) Uani 1 1 d D . . . .
H17C_1 H 0.3642 0.1930 0.4502 0.048 Uiso 1 1 calc R U . . .
H17D_1 H 0.3071 0.2277 0.3689 0.048 Uiso 1 1 calc R U . . .
C18A_1 C 0.4719(2) 0.2591(2) 0.4070(4) 0.0215(11) Uani 1 1 d D . . . .
H18A_1 H 0.4906 0.2188 0.4168 0.026 Uiso 1 1 calc R U . . .
H18B_1 H 0.5024 0.2826 0.3581 0.026 Uiso 1 1 calc R U . . .
C18B_1 C 0.4022(3) 0.2561(3) 0.3383(5) 0.0364(15) Uani 1 1 d D . . . .
H18C_1 H 0.3889 0.2961 0.3091 0.044 Uiso 1 1 calc R U . . .
H18D_1 H 0.4044 0.2303 0.2649 0.044 Uiso 1 1 calc R U . . .
S1_2 S 0.22135(9) 0.47033(7) 1.59987(15) 0.0408(4) Uani 1 1 d D U . . .
O2_2 O 0.1999(2) 0.40777(18) 1.5668(4) 0.0452(12) Uani 1 1 d D U . . .
C3_2 C 0.3107(3) 0.4703(3) 1.6039(6) 0.0383(15) Uani 1 1 d D U . . .
H3A_2 H 0.3253 0.4525 1.5277 0.058 Uiso 1 1 calc R U . . .
H3B_2 H 0.3288 0.4473 1.6753 0.058 Uiso 1 1 calc R U . . .
H3C_2 H 0.3273 0.5110 1.6109 0.058 Uiso 1 1 calc R U . . .
C4_2 C 0.2049(4) 0.5130(3) 1.4622(6) 0.0459(17) Uani 1 1 d D U . . .
H4A_2 H 0.1564 0.5136 1.4402 0.069 Uiso 1 1 calc R U . . .
H4B_2 H 0.2281 0.4953 1.3945 0.069 Uiso 1 1 calc R U . . .
H4C_2 H 0.2210 0.5535 1.4765 0.069 Uiso 1 1 calc R U . . .
S1_3 S 0.4805(2) 0.10661(16) 0.1722(5) 0.0654(12) Uani 0.5 1 d D U P A -1
O2_3 O 0.4667(6) 0.0635(5) 0.0627(10) 0.082(3) Uani 0.5 1 d D U P A -1
C3_3 C 0.5570(7) 0.0847(10) 0.2552(18) 0.074(5) Uani 0.5 1 d D U P A -1
H3A_3 H 0.5947 0.0906 0.2029 0.110 Uiso 0.5 1 calc R U P A -1
H3B_3 H 0.5543 0.0429 0.2778 0.110 Uiso 0.5 1 calc R U P A -1
H3C_3 H 0.5640 0.1087 0.3304 0.110 Uiso 0.5 1 calc R U P A -1
C4_3 C 0.4228(9) 0.0879(10) 0.2856(18) 0.067(5) Uani 0.5 1 d D U P A -1
H4A_3 H 0.4237 0.0451 0.2995 0.101 Uiso 0.5 1 calc R U P A -1
H4B_3 H 0.3774 0.1000 0.2560 0.101 Uiso 0.5 1 calc R U P A -1
H4C_3 H 0.4358 0.1083 0.3633 0.101 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
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
N19_1 Fe1 N19_1 118.3(2) 2_656 .
N19_1 Fe1 N16_1 87.02(16) 2_656 .
N19_1 Fe1 N16_1 78.51(16) . .
N19_1 Fe1 N16_1 78.51(16) 2_656 2_656
N19_1 Fe1 N16_1 87.02(16) . 2_656
N16_1 Fe1 N16_1 151.6(2) . 2_656
N19_1 Fe1 N9_1 150.12(16) 2_656 2_656
N19_1 Fe1 N9_1 85.71(16) . 2_656
N16_1 Fe1 N9_1 116.77(16) . 2_656
N16_1 Fe1 N9_1 85.89(16) 2_656 2_656
N19_1 Fe1 N9_1 85.71(16) 2_656 .
N19_1 Fe1 N9_1 150.12(16) . .
N16_1 Fe1 N9_1 85.89(16) . .
N16_1 Fe1 N9_1 116.78(16) 2_656 .
N9_1 Fe1 N9_1 78.8(2) 2_656 .
C2_1 C1_1 C6_1 116.7(4) . .
C2_1 C1_1 B7_1 121.1(4) . .
C6_1 C1_1 B7_1 122.0(4) . .
C1_1 C2_1 C3_1 122.3(4) . .
C1_1 C2_1 H2_1 118.9 . .
C3_1 C2_1 H2_1 118.9 . .
C4_1 C3_1 C2_1 119.1(4) . .
C4_1 C3_1 C3A_1 122.2(4) . .
C2_1 C3_1 C3A_1 118.7(4) . .
C3_1 C4_1 C5_1 120.2(4) . .
C3_1 C4_1 H4_1 119.9 . .
C5_1 C4_1 H4_1 119.9 . .
O15_1 B7_1 O20_1 111.0(4) . 2_656
O15_1 B7_1 O8_1 109.8(4) . .
O20_1 B7_1 O8_1 109.2(3) 2_656 .
O15_1 B7_1 C1_1 109.8(4) . .
O20_1 B7_1 C1_1 106.7(4) 2_656 .
O8_1 B7_1 C1_1 110.4(4) . .
C5_1 C6_1 C1_1 121.8(4) . .
C5_1 C6_1 H6_1 119.1 . .
C1_1 C6_1 H6_1 119.1 . .
C4_1 C5_1 C6_1 120.0(4) . .
C4_1 C5_1 H5_1 120.0 . .
C6_1 C5_1 H5_1 120.0 . .
N9_1 O8_1 B7_1 111.6(3) . .
C10_1 N9_1 O8_1 117.1(4) . .
C10_1 N9_1 Fe1 118.5(3) . .
O8_1 N9_1 Fe1 123.5(3) . .
N9_1 C10_1 C10_1 112.0(3) . 2_656
N9_1 C10_1 C10A_1 125.4(4) . .
C10_1 C10_1 C10A_1 122.6(3) 2_656 .
C10_1 C10A_1 C10B_1 110.8(4) . .
C10_1 C10A_1 H10A_1 109.5 . .
C10B_1 C10A_1 H10A_1 109.5 . .
C10_1 C10A_1 H10B_1 109.5 . .
C10B_1 C10A_1 H10B_1 109.5 . .
H10A_1 C10A_1 H10B_1 108.1 . .
C3A_1 O3C_1 H3C_1 109.5 . .
O3B_1 C3A_1 O3C_1 123.8(4) . .
O3B_1 C3A_1 C3_1 121.9(4) . .
O3C_1 C3A_1 C3_1 114.3(4) . .
C10B_1 C10B_1 C10A_1 111.6(4) 2_656 .
C10B_1 C10B_1 H10C_1 109.3 2_656 .
C10A_1 C10B_1 H10C_1 109.3 . .
C10B_1 C10B_1 H10D_1 109.3 2_656 .
C10A_1 C10B_1 H10D_1 109.3 . .
H10C_1 C10B_1 H10D_1 108.0 . .
N16_1 O15_1 B7_1 112.3(3) . .
C17_1 N16_1 O15_1 116.5(4) . .
C17_1 N16_1 Fe1 119.0(3) . .
O15_1 N16_1 Fe1 123.6(3) . .
N16_1 C17_1 C18_1 111.6(4) . .
N16_1 C17_1 C17A_1 125.8(4) . .
C18_1 C17_1 C17A_1 122.5(4) . .
N19_1 C18_1 C17_1 111.2(4) . .
N19_1 C18_1 C18A_1 126.1(4) . .
C17_1 C18_1 C18A_1 122.7(4) . .
C18_1 N19_1 O20_1 116.2(4) . .
C18_1 N19_1 Fe1 119.1(3) . .
O20_1 N19_1 Fe1 123.6(3) . .
N19_1 O20_1 B7_1 111.8(3) . 2_656
C17_1 C17A_1 C17B_1 110.7(4) . .
C17_1 C17A_1 H17A_1 109.5 . .
C17B_1 C17A_1 H17A_1 109.5 . .
C17_1 C17A_1 H17B_1 109.5 . .
C17B_1 C17A_1 H17B_1 109.5 . .
H17A_1 C17A_1 H17B_1 108.1 . .
C18B_1 C17B_1 C17A_1 113.4(5) . .
C18B_1 C17B_1 H17C_1 108.9 . .
C17A_1 C17B_1 H17C_1 108.9 . .
C18B_1 C17B_1 H17D_1 108.9 . .
C17A_1 C17B_1 H17D_1 108.9 . .
H17C_1 C17B_1 H17D_1 107.7 . .
C18_1 C18A_1 C18B_1 110.3(4) . .
C18_1 C18A_1 H18A_1 109.6 . .
C18B_1 C18A_1 H18A_1 109.6 . .
C18_1 C18A_1 H18B_1 109.6 . .
C18B_1 C18A_1 H18B_1 109.6 . .
H18A_1 C18A_1 H18B_1 108.1 . .
C17B_1 C18B_1 C18A_1 111.9(5) . .
C17B_1 C18B_1 H18C_1 109.2 . .
C18A_1 C18B_1 H18C_1 109.2 . .
C17B_1 C18B_1 H18D_1 109.2 . .
C18A_1 C18B_1 H18D_1 109.2 . .
H18C_1 C18B_1 H18D_1 107.9 . .
O2_2 S1_2 C3_2 105.7(3) . .
O2_2 S1_2 C4_2 105.9(3) . .
C3_2 S1_2 C4_2 98.5(3) . .
S1_2 C3_2 H3A_2 109.5 . .
S1_2 C3_2 H3B_2 109.5 . .
H3A_2 C3_2 H3B_2 109.5 . .
S1_2 C3_2 H3C_2 109.5 . .
H3A_2 C3_2 H3C_2 109.5 . .
H3B_2 C3_2 H3C_2 109.5 . .
S1_2 C4_2 H4A_2 109.5 . .
S1_2 C4_2 H4B_2 109.5 . .
H4A_2 C4_2 H4B_2 109.5 . .
S1_2 C4_2 H4C_2 109.5 . .
H4A_2 C4_2 H4C_2 109.5 . .
H4B_2 C4_2 H4C_2 109.5 . .
O2_3 S1_3 C3_3 108.2(8) . .
O2_3 S1_3 C4_3 106.7(8) . .
C3_3 S1_3 C4_3 99.0(10) . .
S1_3 C3_3 H3A_3 109.5 . .
S1_3 C3_3 H3B_3 109.5 . .
H3A_3 C3_3 H3B_3 109.5 . .
S1_3 C3_3 H3C_3 109.5 . .
H3A_3 C3_3 H3C_3 109.5 . .
H3B_3 C3_3 H3C_3 109.5 . .
S1_3 C4_3 H4A_3 109.5 . .
S1_3 C4_3 H4B_3 109.5 . .
H4A_3 C4_3 H4B_3 109.5 . .
S1_3 C4_3 H4C_3 109.5 . .
H4A_3 C4_3 H4C_3 109.5 . .
H4B_3 C4_3 H4C_3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N19_1 1.909(4) 2_656
Fe1 N19_1 1.909(4) .
Fe1 N16_1 1.911(4) .
Fe1 N16_1 1.911(4) 2_656
Fe1 N9_1 1.916(4) 2_656
Fe1 N9_1 1.916(4) .
C1_1 C2_1 1.400(6) .
C1_1 C6_1 1.405(5) .
C1_1 B7_1 1.595(5) .
C2_1 C3_1 1.402(5) .
C2_1 H2_1 0.9500 .
C3_1 C4_1 1.386(6) .
C3_1 C3A_1 1.503(6) .
C4_1 C5_1 1.390(6) .
C4_1 H4_1 0.9500 .
B7_1 O15_1 1.485(6) .
B7_1 O20_1 1.508(6) 2_656
B7_1 O8_1 1.517(6) .
C6_1 C5_1 1.391(6) .
C6_1 H6_1 0.9500 .
C5_1 H5_1 0.9500 .
O8_1 N9_1 1.384(5) .
N9_1 C10_1 1.309(5) .
C10_1 C10_1 1.447(10) 2_656
C10_1 C10A_1 1.499(6) .
C10A_1 C10B_1 1.539(7) .
C10A_1 H10A_1 0.9900 .
C10A_1 H10B_1 0.9900 .
O3C_1 C3A_1 1.312(6) .
O3C_1 H3C_1 0.8400 .
O3B_1 C3A_1 1.224(6) .
C10B_1 C10B_1 1.525(11) 2_656
C10B_1 H10C_1 0.9900 .
C10B_1 H10D_1 0.9900 .
O15_1 N16_1 1.378(5) .
N16_1 C17_1 1.304(5) .
C17_1 C18_1 1.458(6) .
C17_1 C17A_1 1.501(5) .
C18_1 N19_1 1.308(5) .
C18_1 C18A_1 1.493(6) .
N19_1 O20_1 1.382(5) .
O20_1 B7_1 1.508(6) 2_656
C17A_1 C17B_1 1.536(7) .
C17A_1 H17A_1 0.9900 .
C17A_1 H17B_1 0.9900 .
C17B_1 C18B_1 1.505(7) .
C17B_1 H17C_1 0.9900 .
C17B_1 H17D_1 0.9900 .
C18A_1 C18B_1 1.532(7) .
C18A_1 H18A_1 0.9900 .
C18A_1 H18B_1 0.9900 .
C18B_1 H18C_1 0.9900 .
C18B_1 H18D_1 0.9900 .
S1_2 O2_2 1.515(4) .
S1_2 C3_2 1.781(6) .
S1_2 C4_2 1.789(6) .
C3_2 H3A_2 0.9800 .
C3_2 H3B_2 0.9800 .
C3_2 H3C_2 0.9800 .
C4_2 H4A_2 0.9800 .
C4_2 H4B_2 0.9800 .
C4_2 H4C_2 0.9800 .
S1_3 O2_3 1.546(11) .
S1_3 C3_3 1.788(15) .
S1_3 C4_3 1.791(13) .
C3_3 H3A_3 0.9800 .
C3_3 H3B_3 0.9800 .
C3_3 H3C_3 0.9800 .
C4_3 H4A_3 0.9800 .
C4_3 H4B_3 0.9800 .
C4_3 H4C_3 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6_1 C1_1 C2_1 C3_1 -0.5(6) . .
B7_1 C1_1 C2_1 C3_1 -175.8(4) . .
C1_1 C2_1 C3_1 C4_1 2.1(6) . .
C1_1 C2_1 C3_1 C3A_1 -177.0(4) . .
C2_1 C3_1 C4_1 C5_1 -2.0(7) . .
C3A_1 C3_1 C4_1 C5_1 177.0(5) . .
C2_1 C1_1 B7_1 O15_1 -173.9(4) . .
C6_1 C1_1 B7_1 O15_1 11.1(6) . .
C2_1 C1_1 B7_1 O20_1 65.8(5) . 2_656
C6_1 C1_1 B7_1 O20_1 -109.3(5) . 2_656
C2_1 C1_1 B7_1 O8_1 -52.7(6) . .
C6_1 C1_1 B7_1 O8_1 132.3(4) . .
C2_1 C1_1 C6_1 C5_1 -1.1(7) . .
B7_1 C1_1 C6_1 C5_1 174.1(5) . .
C3_1 C4_1 C5_1 C6_1 0.4(7) . .
C1_1 C6_1 C5_1 C4_1 1.2(7) . .
O15_1 B7_1 O8_1 N9_1 -52.8(4) . .
O20_1 B7_1 O8_1 N9_1 69.1(4) 2_656 .
C1_1 B7_1 O8_1 N9_1 -174.0(3) . .
B7_1 O8_1 N9_1 C10_1 154.7(4) . .
B7_1 O8_1 N9_1 Fe1 -14.6(5) . .
O8_1 N9_1 C10_1 C10_1 -172.3(5) . 2_656
Fe1 N9_1 C10_1 C10_1 -2.5(7) . 2_656
O8_1 N9_1 C10_1 C10A_1 7.7(7) . .
Fe1 N9_1 C10_1 C10A_1 177.4(4) . .
N9_1 C10_1 C10A_1 C10B_1 162.6(5) . .
C10_1 C10_1 C10A_1 C10B_1 -17.5(8) 2_656 .
C4_1 C3_1 C3A_1 O3B_1 -171.8(5) . .
C2_1 C3_1 C3A_1 O3B_1 7.3(7) . .
C4_1 C3_1 C3A_1 O3C_1 7.2(6) . .
C2_1 C3_1 C3A_1 O3C_1 -173.8(4) . .
C10_1 C10A_1 C10B_1 C10B_1 46.9(7) . 2_656
O20_1 B7_1 O15_1 N16_1 -52.2(5) 2_656 .
O8_1 B7_1 O15_1 N16_1 68.7(4) . .
C1_1 B7_1 O15_1 N16_1 -169.8(3) . .
B7_1 O15_1 N16_1 C17_1 155.7(4) . .
B7_1 O15_1 N16_1 Fe1 -14.1(5) . .
O15_1 N16_1 C17_1 C18_1 -174.7(3) . .
Fe1 N16_1 C17_1 C18_1 -4.4(5) . .
O15_1 N16_1 C17_1 C17A_1 4.2(6) . .
Fe1 N16_1 C17_1 C17A_1 174.5(4) . .
N16_1 C17_1 C18_1 N19_1 7.5(5) . .
C17A_1 C17_1 C18_1 N19_1 -171.4(4) . .
N16_1 C17_1 C18_1 C18A_1 -172.2(4) . .
C17A_1 C17_1 C18_1 C18A_1 8.9(7) . .
C17_1 C18_1 N19_1 O20_1 -175.9(3) . .
C18A_1 C18_1 N19_1 O20_1 3.8(6) . .
C17_1 C18_1 N19_1 Fe1 -7.7(5) . .
C18A_1 C18_1 N19_1 Fe1 172.0(4) . .
C18_1 N19_1 O20_1 B7_1 152.1(4) . 2_656
Fe1 N19_1 O20_1 B7_1 -15.5(5) . 2_656
N16_1 C17_1 C17A_1 C17B_1 -173.6(5) . .
C18_1 C17_1 C17A_1 C17B_1 5.2(7) . .
C17_1 C17A_1 C17B_1 C18B_1 -40.5(7) . .
N19_1 C18_1 C18A_1 C18B_1 -167.5(5) . .
C17_1 C18_1 C18A_1 C18B_1 12.2(6) . .
C17A_1 C17B_1 C18B_1 C18A_1 64.1(7) . .
C18_1 C18A_1 C18B_1 C17B_1 -46.9(6) . .
