#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:43:37 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305309 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/54/7135439.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_7135439
loop_
_publ_author_name
'Thakur, Arunabha'
'Murphy, Brendan L.'
'Jiang, You'
'Bhuvanesh, Nattamai'
'Gabbaï, François P'
_publ_section_title
;
 Fluoride ion chelation via pnictogen bonding using a
 distibora[1.1]ferrocenophane.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5293
_journal_page_last               5296
_journal_paper_doi               10.1039/d5cc06492a
_journal_volume                  62
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C44 H26 Cl8 F Fe2 O4 Sb2, 1.67(C2 H6 O S), C16 H36 N'
_chemical_formula_sum            'C63.34 H72.02 Cl8 F Fe2 N O5.67 S1.67 Sb2'
_chemical_formula_weight         1649.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-13
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.355(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3688(9)
_cell_length_b                   36.463(3)
_cell_length_c                   14.5282(10)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    110
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.23
_cell_volume                     6759.6(9)
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.507
_diffrn_reflns_theta_max         22.507
_diffrn_reflns_theta_min         1.845
_diffrn_source                   'Bruker QUEST MoIuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1102 before and 0.0797 after correction. 
The Ratio of minimum to maximum transmission is 0.8989. 
The λ/2 correction factor is Not present. 
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             3321
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.397
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 3062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0477
_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)+(0.0526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7317
_reflns_number_total             8817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc06492a2.cif
_cod_data_source_block           fg_at_sb_3
_cod_depositor_comments
'Adding full bibliography for 7135436--7135439.cif.'
_cod_original_cell_volume        6759.5(8)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7135439
_shelx_shelxl_version_number     2019/1
_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_max   0.564
_shelx_estimated_absorpt_t_min   0.451
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S5S-C7S \\sim S5S-C8S
 with sigma of 0.02
 C7S-O6S \\sim C8S-O6S
 with sigma of 0.04
 S5T-C8T \\sim S5T-C7T
 with sigma of 0.02
 C8T-O6T \\sim C7T-O6T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6S \\sim S5S \\sim C7S \\sim C8S: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O6T \\sim S5T \\sim C7T \\sim C8T: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C17 \\sim C18 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C7S) = Uanis(C7T)
Uanis(C8S) = Uanis(C8T)
Uanis(O6T) = Uanis(O6S)
4. Rigid body (RIGU) restrains
 O6S, S5S, C7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6T, S5T, C7T, C8T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: S1S(0.83) O2S(0.83) C3S(0.83) H3SA(0.83) H3SB(0.83) H3SC(0.83)
 C4S(0.83) H4SA(0.83) H4SB(0.83) H4SC(0.83) O6S(0.44) S5S(0.44) C7S(0.44)
 H7SA(0.44) H7SB(0.44) H7SC(0.44) C8S(0.44) H8SA(0.44) H8SB(0.44) H8SC(0.44)
 O6T(0.4) S5T(0.4) C7T(0.4) H7TA(0.4) H7TB(0.4) H7TC(0.4) C8T(0.4) H8TA(0.4)
 H8TB(0.4) H8TC(0.4)
6.a Free rotating group:
 O6S(S5S,C7S,C8S), O6T(S5T,C7T,C8T)
6.b Ternary CH refined with riding coordinates:
 C8(H8)
6.c Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB), C6C(H6CA,
 H6CB), C7C(H7CA,H7CB), C9C(H9CA,H9CB), C10C(H10A,H10B), C11C(H11A,H11B),
 C13C(H13A,H13B), C14C(H14A,H14B), C15C(H15A,H15B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
6.e Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C4C(H4CA,H4CB,H4CC), C8C(H8CA,H8CB,
 H8CC), C12C(H12A,H12B,H12C), C16C(H16A,H16B,H16C), C7S(H7SA,H7SB,H7SC),
 C8S(H8SA,H8SB,H8SC), C7T(H7TA,H7TB,H7TC), C8T(H8TA,H8TB,H8TC)
;
_olex2_submission_original_sample_id FGB_AT_251212_dQ_17R_at_sb_3
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Sb1 Sb 0.62672(7) 0.62100(3) 0.49462(6) 0.0259(3) Uani 1 1 d . . . . .
Sb2 Sb 0.56042(7) 0.69264(3) 0.26451(7) 0.0259(3) Uani 1 1 d . . . . .
Fe1 Fe 0.68325(16) 0.72298(6) 0.52597(15) 0.0269(5) Uani 1 1 d . . . . .
Fe2 Fe 0.77829(16) 0.62078(6) 0.31457(15) 0.0268(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2469(3) 0.63771(11) 0.4747(3) 0.0310(9) Uani 1 1 d . . . . .
Cl2 Cl 0.1018(3) 0.58354(12) 0.3238(3) 0.0420(11) Uani 1 1 d . . . . .
Cl3 Cl 0.2023(3) 0.52887(13) 0.2103(3) 0.0506(13) Uani 1 1 d . . . . .
Cl4 Cl 0.4461(3) 0.52898(11) 0.2490(3) 0.0389(10) Uani 1 1 d . . . . .
Cl5 Cl 0.2409(3) 0.72511(11) 0.3600(3) 0.0314(10) Uani 1 1 d . . . . .
Cl6 Cl 0.0413(3) 0.68060(11) 0.2445(3) 0.0378(10) Uani 1 1 d . . . . .
Cl7 Cl 0.0628(3) 0.62140(13) 0.0946(3) 0.0436(11) Uani 1 1 d . . . . .
Cl8 Cl 0.2844(3) 0.60753(13) 0.0643(3) 0.0453(12) Uani 1 1 d . . . . .
F1 F 0.5486(7) 0.6525(2) 0.3688(6) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.4737(7) 0.6249(3) 0.5027(7) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.5558(8) 0.5796(3) 0.4029(7) 0.029(3) Uani 1 1 d . . . . .
O3 O 0.4257(8) 0.7105(3) 0.2944(7) 0.029(3) Uani 1 1 d . . . . .
O4 O 0.4467(7) 0.6595(3) 0.1736(7) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.6613(11) 0.6710(4) 0.5690(11) 0.029(4) Uani 1 1 d . . . . .
C2 C 0.5856(12) 0.6951(4) 0.5881(10) 0.028(4) Uani 1 1 d . . . . .
H2 H 0.511637 0.692606 0.564194 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6424(13) 0.7239(5) 0.6505(10) 0.035(4) Uani 1 1 d . . . . .
H3 H 0.612009 0.744178 0.673341 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7499(13) 0.7167(4) 0.6716(10) 0.032(4) Uani 1 1 d . . . . .
H4 H 0.804903 0.730941 0.712440 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7621(12) 0.6853(4) 0.6227(10) 0.027(4) Uani 1 1 d . . . . .
H5 H 0.827510 0.674620 0.624393 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6417(11) 0.7269(4) 0.3791(10) 0.023(4) Uani 1 1 d . . . . .
C7 C 0.5903(12) 0.7550(4) 0.4193(11) 0.030(4) Uani 1 1 d . . . . .
H7 H 0.516824 0.758644 0.404874 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6696(14) 0.7759(4) 0.4839(11) 0.036(4) Uani 1 1 d . . . . .
H8 H 0.656897 0.796859 0.523455 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7687(13) 0.7633(4) 0.4839(11) 0.034(4) Uani 1 1 d . . . . .
H9 H 0.834614 0.772979 0.520296 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7515(12) 0.7330(4) 0.4188(11) 0.030(4) Uani 1 1 d . . . . .
H10 H 0.804867 0.719103 0.404111 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7595(12) 0.6134(4) 0.4478(11) 0.027(4) Uani 1 1 d . . . . .
C12 C 0.7851(12) 0.5793(4) 0.4090(10) 0.032(4) Uani 1 1 d . . . . .
H12 H 0.741969 0.558093 0.396999 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8814(11) 0.5820(4) 0.3919(11) 0.029(4) Uani 1 1 d . . . . .
H13 H 0.915338 0.563345 0.366539 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9195(11) 0.6179(4) 0.4197(11) 0.034(4) Uani 1 1 d . . . . .
H14 H 0.984284 0.627428 0.416059 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8458(11) 0.6373(4) 0.4538(10) 0.027(4) Uani 1 1 d . . . . .
H15 H 0.852669 0.661828 0.476612 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6678(11) 0.6560(4) 0.2317(10) 0.030(4) Uani 1 1 d . . . . .
C17 C 0.7676(12) 0.6633(4) 0.2199(10) 0.031(4) Uani 1 1 d . U . . .
H17 H 0.804745 0.685841 0.233291 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8021(13) 0.6305(4) 0.1842(11) 0.033(3) Uani 1 1 d . U . . .
H18 H 0.866703 0.627591 0.170302 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7248(13) 0.6036(5) 0.1733(12) 0.040(4) Uani 1 1 d . U . . .
H19 H 0.726662 0.579501 0.149015 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6431(13) 0.6189(4) 0.2050(10) 0.034(4) Uani 1 1 d . . . . .
H20 H 0.581905 0.606266 0.207909 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6695(12) 0.5831(4) 0.6149(11) 0.026(4) Uani 1 1 d . . . . .
C22 C 0.6154(14) 0.5512(5) 0.6139(13) 0.042(5) Uani 1 1 d . . . . .
H22 H 0.557715 0.545557 0.559272 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6430(13) 0.5270(5) 0.6911(13) 0.041(5) Uani 1 1 d . . . . .
H23 H 0.607296 0.504288 0.687771 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7197(13) 0.5359(5) 0.7694(12) 0.041(4) Uani 1 1 d . . . . .
H24 H 0.735051 0.520171 0.823946 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7773(14) 0.5672(5) 0.7735(12) 0.048(5) Uani 1 1 d . . . . .
H25 H 0.833449 0.572697 0.829540 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7531(13) 0.5906(5) 0.6957(11) 0.040(4) Uani 1 1 d . . . . .
H26 H 0.793941 0.612095 0.697377 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5506(12) 0.7311(4) 0.1517(11) 0.030(4) Uani 1 1 d . . . . .
C28 C 0.5466(13) 0.7684(4) 0.1655(12) 0.035(4) Uani 1 1 d . . . . .
H28 H 0.546123 0.777392 0.226756 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5434(14) 0.7937(5) 0.0912(13) 0.043(5) Uani 1 1 d . . . . .
H29 H 0.540307 0.819300 0.102022 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5448(11) 0.7807(5) 0.0032(12) 0.032(4) Uani 1 1 d . . . . .
H30 H 0.543710 0.797563 -0.046988 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5476(12) 0.7441(5) -0.0134(11) 0.039(4) Uani 1 1 d . . . . .
H31 H 0.547579 0.735539 -0.075205 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5506(12) 0.7191(4) 0.0599(10) 0.029(4) Uani 1 1 d . . . . .
H32 H 0.552686 0.693525 0.047525 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4081(12) 0.6043(4) 0.4332(11) 0.029(4) Uani 1 1 d . . . . .
C34 C 0.2993(12) 0.6067(4) 0.4130(11) 0.026(4) Uani 1 1 d . . . . .
C35 C 0.2364(11) 0.5836(4) 0.3436(10) 0.025(4) Uani 1 1 d . . . . .
C36 C 0.2793(12) 0.5590(5) 0.2938(11) 0.034(4) Uani 1 1 d . . . . .
C37 C 0.3878(12) 0.5579(4) 0.3120(11) 0.030(4) Uani 1 1 d . . . . .
C38 C 0.4531(12) 0.5801(4) 0.3810(11) 0.027(4) Uani 1 1 d . . . . .
C39 C 0.3412(11) 0.6903(4) 0.2533(11) 0.026(4) Uani 1 1 d . . . . .
C40 C 0.2480(11) 0.6942(4) 0.2726(10) 0.027(4) Uani 1 1 d . . . . .
C41 C 0.1610(10) 0.6728(4) 0.2241(11) 0.024(4) Uani 1 1 d . . . . .
C42 C 0.1715(12) 0.6470(4) 0.1573(11) 0.030(4) Uani 1 1 d . . . . .
C43 C 0.2663(13) 0.6413(4) 0.1426(10) 0.030(4) Uani 1 1 d . . . . .
C44 C 0.3514(11) 0.6632(4) 0.1870(10) 0.028(4) Uani 1 1 d . . . . .
S1S S 0.8482(6) 0.5241(2) 0.0329(6) 0.079(2) Uani 0.83 1 d . . P . .
O2S O 0.8384(17) 0.5640(5) 0.0179(12) 0.092(6) Uani 0.83 1 d . . P . .
C3S C 0.894(2) 0.5151(8) 0.150(2) 0.089(10) Uani 0.83 1 d . . P . .
H3SA H 0.951906 0.531967 0.180019 0.134 Uiso 0.83 1 calc R U P . .
H3SB H 0.920266 0.489772 0.159211 0.134 Uiso 0.83 1 calc R U P . .
H3SC H 0.838303 0.518148 0.180067 0.134 Uiso 0.83 1 calc R U P . .
C4S C 0.9618(18) 0.5128(7) -0.0017(18) 0.068(8) Uani 0.83 1 d . . P . .
H4SA H 0.948595 0.517953 -0.070471 0.103 Uiso 0.83 1 calc R U P . .
H4SB H 0.977885 0.486679 0.010447 0.103 Uiso 0.83 1 calc R U P . .
H4SC H 1.021273 0.527498 0.035996 0.103 Uiso 0.83 1 calc R U P . .
N1C N 0.4844(10) 0.6205(3) 0.8225(9) 0.032(3) Uani 1 1 d . . . . .
C1C C 0.5970(12) 0.6286(5) 0.8284(11) 0.034(4) Uani 1 1 d . . . . .
H1CA H 0.635088 0.605026 0.833540 0.041 Uiso 1 1 calc R U . . .
H1CB H 0.598082 0.640345 0.767224 0.041 Uiso 1 1 calc R U . . .
C2C C 0.6557(14) 0.6528(5) 0.9105(12) 0.045(5) Uani 1 1 d . . . . .
H2CA H 0.656031 0.641408 0.972425 0.053 Uiso 1 1 calc R U . . .
H2CB H 0.620166 0.676846 0.905364 0.053 Uiso 1 1 calc R U . . .
C3C C 0.7673(14) 0.6583(5) 0.9085(13) 0.050(5) Uani 1 1 d . . . . .
H3CA H 0.803759 0.634333 0.921151 0.060 Uiso 1 1 calc R U . . .
H3CB H 0.765371 0.666013 0.842737 0.060 Uiso 1 1 calc R U . . .
C4C C 0.8310(15) 0.6858(5) 0.9792(13) 0.055(5) Uani 1 1 d . . . . .
H4CA H 0.901877 0.687055 0.972781 0.083 Uiso 1 1 calc R U . . .
H4CB H 0.834943 0.678309 1.044939 0.083 Uiso 1 1 calc R U . . .
H4CC H 0.797775 0.709971 0.965790 0.083 Uiso 1 1 calc R U . . .
C5C C 0.4427(12) 0.5968(4) 0.7329(11) 0.038(4) Uani 1 1 d . . . . .
H5CA H 0.452038 0.610717 0.677442 0.046 Uiso 1 1 calc R U . . .
H5CB H 0.487721 0.574770 0.741018 0.046 Uiso 1 1 calc R U . . .
C6C C 0.3295(14) 0.5840(6) 0.7057(12) 0.056(6) Uani 1 1 d . . . . .
H6CA H 0.316511 0.571767 0.761918 0.067 Uiso 1 1 calc R U . . .
H6CB H 0.282409 0.605509 0.688637 0.067 Uiso 1 1 calc R U . . .
C7C C 0.3052(16) 0.5579(5) 0.6224(13) 0.060(6) Uani 1 1 d . . . . .
H7CA H 0.340504 0.534281 0.644545 0.072 Uiso 1 1 calc R U . . .
H7CB H 0.334228 0.567892 0.572360 0.072 Uiso 1 1 calc R U . . .
C8C C 0.1883(17) 0.5510(6) 0.5775(15) 0.076(7) Uani 1 1 d . . . . .
H8CA H 0.177266 0.536084 0.519230 0.113 Uiso 1 1 calc R U . . .
H8CB H 0.151754 0.574478 0.560667 0.113 Uiso 1 1 calc R U . . .
H8CC H 0.160824 0.537980 0.623816 0.113 Uiso 1 1 calc R U . . .
C9C C 0.4183(12) 0.6540(4) 0.8158(11) 0.031(4) Uani 1 1 d . . . . .
H9CA H 0.443866 0.667573 0.877481 0.037 Uiso 1 1 calc R U . . .
H9CB H 0.345637 0.646143 0.809066 0.037 Uiso 1 1 calc R U . . .
C10C C 0.4155(13) 0.6810(4) 0.7326(11) 0.039(4) Uani 1 1 d . . . . .
H10A H 0.485089 0.692533 0.743669 0.046 Uiso 1 1 calc R U . . .
H10B H 0.398142 0.667490 0.670625 0.046 Uiso 1 1 calc R U . . .
C11C C 0.3346(13) 0.7098(4) 0.7282(11) 0.037(4) Uani 1 1 d . . . . .
H11A H 0.351663 0.722981 0.790511 0.045 Uiso 1 1 calc R U . . .
H11B H 0.265056 0.698149 0.716599 0.045 Uiso 1 1 calc R U . . .
C12C C 0.3314(13) 0.7367(4) 0.6476(11) 0.039(4) Uani 1 1 d . . . . .
H12A H 0.322204 0.723265 0.587197 0.059 Uiso 1 1 calc R U . . .
H12B H 0.397251 0.750542 0.663498 0.059 Uiso 1 1 calc R U . . .
H12C H 0.272754 0.753729 0.639970 0.059 Uiso 1 1 calc R U . . .
C13C C 0.4786(13) 0.5988(4) 0.9120(10) 0.035(4) Uani 1 1 d . . . . .
H13A H 0.503606 0.614860 0.969186 0.041 Uiso 1 1 calc R U . . .
H13B H 0.404129 0.593002 0.904187 0.041 Uiso 1 1 calc R U . . .
C14C C 0.5384(16) 0.5646(5) 0.9315(12) 0.050(5) Uani 1 1 d . . . . .
H14A H 0.614365 0.570091 0.953852 0.060 Uiso 1 1 calc R U . . .
H14B H 0.523764 0.549853 0.871719 0.060 Uiso 1 1 calc R U . . .
C15C C 0.5076(16) 0.5426(5) 1.0095(13) 0.054(5) Uani 1 1 d . . . . .
H15A H 0.560426 0.523194 1.034487 0.065 Uiso 1 1 calc R U . . .
H15B H 0.508791 0.559225 1.063727 0.065 Uiso 1 1 calc R U . . .
C16C C 0.399(2) 0.5249(6) 0.9723(15) 0.080(8) Uani 1 1 d . . . . .
H16A H 0.347048 0.543680 0.941683 0.121 Uiso 1 1 calc R U . . .
H16B H 0.379974 0.513961 1.026443 0.121 Uiso 1 1 calc R U . . .
H16C H 0.399979 0.505871 0.925103 0.121 Uiso 1 1 calc R U . . .
O6S O 0.6646(17) 0.8585(9) 0.255(3) 0.101(8) Uani 0.44 1 d DG U P A 1
S5S S 0.5521(11) 0.8797(4) 0.2540(10) 0.084(4) Uani 0.44 1 d DG U P A 1
C7S C 0.509(3) 0.8523(12) 0.346(3) 0.082(8) Uani 0.44 1 d DG U P A 1
H7SA H 0.473744 0.829897 0.316502 0.122 Uiso 0.44 1 calc R U P A 1
H7SB H 0.461103 0.867081 0.370489 0.122 Uiso 0.44 1 calc R U P A 1
H7SC H 0.570844 0.845835 0.400256 0.122 Uiso 0.44 1 calc R U P A 1
C8S C 0.602(3) 0.9217(8) 0.331(3) 0.089(9) Uani 0.44 1 d DG U P A 1
H8SA H 0.678560 0.922192 0.349395 0.134 Uiso 0.44 1 calc R U P A 1
H8SB H 0.578874 0.920722 0.388773 0.134 Uiso 0.44 1 calc R U P A 1
H8SC H 0.573766 0.943802 0.293786 0.134 Uiso 0.44 1 calc R U P A 1
O6T O 0.611(3) 0.8748(11) 0.1989(16) 0.101(8) Uani 0.4 1 d DG U P B 2
S5T S 0.6259(13) 0.8768(6) 0.3183(14) 0.112(6) Uani 0.4 1 d DG U P B 2
C7T C 0.507(3) 0.8505(13) 0.328(3) 0.082(8) Uani 0.4 1 d DG U P B 2
H7TA H 0.451641 0.851696 0.266414 0.122 Uiso 0.4 1 calc R U P B 2
H7TB H 0.482165 0.861428 0.378804 0.122 Uiso 0.4 1 calc R U P B 2
H7TC H 0.526594 0.824874 0.344157 0.122 Uiso 0.4 1 calc R U P B 2
C8T C 0.577(4) 0.9246(8) 0.332(4) 0.089(9) Uani 0.4 1 d DG U P B 2
H8TA H 0.507882 0.923098 0.342199 0.134 Uiso 0.4 1 calc R U P B 2
H8TB H 0.571694 0.938844 0.273512 0.134 Uiso 0.4 1 calc R U P B 2
H8TC H 0.626183 0.936739 0.387542 0.134 Uiso 0.4 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F1 Sb1 C21 166.4(5) . . ?
O1 Sb1 F1 77.0(3) . . ?
O1 Sb1 C1 89.0(5) . . ?
O1 Sb1 C11 164.5(5) . . ?
O1 Sb1 C21 91.4(5) . . ?
O2 Sb1 F1 80.1(4) . . ?
O2 Sb1 O1 79.4(4) . . ?
O2 Sb1 C1 164.3(5) . . ?
O2 Sb1 C11 87.9(5) . . ?
O2 Sb1 C21 90.8(5) . . ?
C1 Sb1 F1 87.1(5) . . ?
C1 Sb1 C11 101.8(6) . . ?
C1 Sb1 C21 100.1(6) . . ?
C11 Sb1 F1 92.2(5) . . ?
C11 Sb1 C21 97.6(5) . . ?
O3 Sb2 F1 79.3(4) . . ?
O3 Sb2 C6 85.7(5) . . ?
O3 Sb2 C16 158.8(5) . . ?
O3 Sb2 C27 95.5(5) . . ?
O4 Sb2 F1 81.9(4) . . ?
O4 Sb2 O3 78.4(4) . . ?
O4 Sb2 C6 162.7(5) . . ?
O4 Sb2 C16 84.7(5) . . ?
O4 Sb2 C27 91.6(5) . . ?
C6 Sb2 F1 88.6(5) . . ?
C6 Sb2 C16 109.1(6) . . ?
C6 Sb2 C27 96.7(6) . . ?
C16 Sb2 F1 85.8(5) . . ?
C16 Sb2 C27 97.6(6) . . ?
C27 Sb2 F1 172.3(5) . . ?
C1 Fe1 C2 40.7(6) . . ?
C1 Fe1 C4 68.8(6) . . ?
C1 Fe1 C6 111.4(6) . . ?
C1 Fe1 C9 153.3(6) . . ?
C1 Fe1 C10 122.2(6) . . ?
C3 Fe1 C1 69.1(6) . . ?
C3 Fe1 C2 41.3(6) . . ?
C3 Fe1 C4 40.1(6) . . ?
C3 Fe1 C6 149.7(7) . . ?
C3 Fe1 C9 124.7(6) . . ?
C3 Fe1 C10 164.6(7) . . ?
C4 Fe1 C2 68.3(6) . . ?
C4 Fe1 C9 106.1(6) . . ?
C4 Fe1 C10 130.3(6) . . ?
C5 Fe1 C1 41.4(6) . . ?
C5 Fe1 C2 68.1(6) . . ?
C5 Fe1 C3 67.5(6) . . ?
C5 Fe1 C4 39.7(6) . . ?
C5 Fe1 C6 134.1(6) . . ?
C5 Fe1 C7 171.8(6) . . ?
C5 Fe1 C9 118.0(6) . . ?
C5 Fe1 C10 112.9(6) . . ?
C6 Fe1 C2 118.7(6) . . ?
C6 Fe1 C4 170.1(6) . . ?
C6 Fe1 C9 69.1(6) . . ?
C6 Fe1 C10 40.7(6) . . ?
C7 Fe1 C1 130.7(6) . . ?
C7 Fe1 C2 107.0(6) . . ?
C7 Fe1 C3 113.6(6) . . ?
C7 Fe1 C4 145.8(6) . . ?
C7 Fe1 C6 41.6(6) . . ?
C7 Fe1 C9 68.5(6) . . ?
C7 Fe1 C10 68.3(6) . . ?
C8 Fe1 C1 166.4(7) . . ?
C8 Fe1 C2 126.3(7) . . ?
C8 Fe1 C3 103.3(7) . . ?
C8 Fe1 C4 113.1(6) . . ?
C8 Fe1 C5 147.4(7) . . ?
C8 Fe1 C6 69.2(6) . . ?
C8 Fe1 C7 40.7(6) . . ?
C8 Fe1 C9 40.2(6) . . ?
C8 Fe1 C10 67.8(6) . . ?
C9 Fe1 C2 163.7(6) . . ?
C10 Fe1 C2 154.1(6) . . ?
C10 Fe1 C9 40.5(6) . . ?
C11 Fe2 C13 69.1(6) . . ?
C11 Fe2 C14 68.4(6) . . ?
C11 Fe2 C15 40.9(6) . . ?
C11 Fe2 C16 111.6(6) . . ?
C11 Fe2 C17 137.1(6) . . ?
C11 Fe2 C18 177.0(7) . . ?
C11 Fe2 C19 143.1(7) . . ?
C12 Fe2 C11 41.6(6) . . ?
C12 Fe2 C13 39.6(6) . . ?
C12 Fe2 C14 67.1(7) . . ?
C12 Fe2 C15 68.4(6) . . ?
C12 Fe2 C16 138.0(6) . . ?
C12 Fe2 C17 178.3(6) . . ?
C12 Fe2 C18 140.4(6) . . ?
C12 Fe2 C19 112.4(7) . . ?
C14 Fe2 C13 40.5(6) . . ?
C14 Fe2 C16 144.3(6) . . ?
C14 Fe2 C17 113.9(6) . . ?
C14 Fe2 C19 134.2(6) . . ?
C15 Fe2 C13 68.6(6) . . ?
C15 Fe2 C14 40.5(6) . . ?
C15 Fe2 C16 115.1(6) . . ?
C15 Fe2 C17 111.3(6) . . ?
C15 Fe2 C19 174.4(6) . . ?
C16 Fe2 C13 175.3(6) . . ?
C16 Fe2 C19 68.3(6) . . ?
C17 Fe2 C13 142.0(6) . . ?
C17 Fe2 C16 40.5(6) . . ?
C17 Fe2 C19 68.1(6) . . ?
C18 Fe2 C13 111.2(6) . . ?
C18 Fe2 C14 109.7(6) . . ?
C18 Fe2 C15 136.1(7) . . ?
C18 Fe2 C16 68.4(6) . . ?
C18 Fe2 C17 41.0(6) . . ?
C18 Fe2 C19 39.9(6) . . ?
C19 Fe2 C13 108.2(6) . . ?
C20 Fe2 C11 114.1(6) . . ?
C20 Fe2 C12 110.9(7) . . ?
C20 Fe2 C13 134.5(6) . . ?
C20 Fe2 C14 174.1(7) . . ?
C20 Fe2 C15 144.7(6) . . ?
C20 Fe2 C16 40.8(6) . . ?
C20 Fe2 C17 68.3(6) . . ?
C20 Fe2 C18 68.0(7) . . ?
C20 Fe2 C19 40.7(6) . . ?
Sb2 F1 Sb1 147.8(4) . . ?
C33 O1 Sb1 110.4(8) . . ?
C38 O2 Sb1 113.2(9) . . ?
C39 O3 Sb2 113.9(9) . . ?
C44 O4 Sb2 113.2(8) . . ?
Fe1 C1 Sb1 132.7(8) . . ?
C2 C1 Sb1 125.0(11) . . ?
C2 C1 Fe1 70.4(8) . . ?
C2 C1 C5 106.1(13) . . ?
C5 C1 Sb1 128.3(11) . . ?
C5 C1 Fe1 68.6(8) . . ?
Fe1 C2 H2 127.8 . . ?
C1 C2 Fe1 68.9(8) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.4(14) . . ?
C3 C2 Fe1 68.6(8) . . ?
C3 C2 H2 126.3 . . ?
Fe1 C3 H3 125.3 . . ?
C2 C3 Fe1 70.2(8) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.3(8) . . ?
C4 C3 C2 108.2(14) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 69.6(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 69.1(8) . . ?
C5 C4 C3 108.2(14) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 70.0(8) . . ?
C1 C5 H5 125.0 . . ?
C4 C5 Fe1 71.1(9) . . ?
C4 C5 C1 110.0(14) . . ?
C4 C5 H5 125.0 . . ?
Fe1 C6 Sb2 134.4(7) . . ?
C7 C6 Sb2 122.9(10) . . ?
C7 C6 Fe1 69.0(8) . . ?
C10 C6 Sb2 129.7(11) . . ?
C10 C6 Fe1 70.2(8) . . ?
C10 C6 C7 106.3(13) . . ?
Fe1 C7 H7 127.1 . . ?
C6 C7 Fe1 69.3(8) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 68.8(9) . . ?
C8 C7 C6 107.3(13) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 124.9 . . ?
C7 C8 Fe1 70.5(9) . . ?
C7 C8 H8 124.9 . . ?
C9 C8 Fe1 71.6(9) . . ?
C9 C8 C7 110.2(14) . . ?
C9 C8 H8 124.9 . . ?
Fe1 C9 H9 127.2 . . ?
C8 C9 Fe1 68.1(9) . . ?
C8 C9 H9 126.6 . . ?
C8 C9 C10 106.7(14) . . ?
C10 C9 Fe1 69.6(8) . . ?
C10 C9 H9 126.6 . . ?
Fe1 C10 H10 127.4 . . ?
C6 C10 Fe1 69.1(8) . . ?
C6 C10 C9 109.5(13) . . ?
C6 C10 H10 125.3 . . ?
C9 C10 Fe1 69.9(8) . . ?
C9 C10 H10 125.3 . . ?
Fe2 C11 Sb1 130.1(7) . . ?
C12 C11 Sb1 124.2(11) . . ?
C12 C11 Fe2 68.6(8) . . ?
C15 C11 Sb1 130.2(11) . . ?
C15 C11 Fe2 69.6(8) . . ?
C15 C11 C12 105.5(13) . . ?
Fe2 C12 H12 125.5 . . ?
C11 C12 Fe2 69.8(8) . . ?
C11 C12 H12 124.7 . . ?
C13 C12 Fe2 71.5(9) . . ?
C13 C12 C11 110.6(15) . . ?
C13 C12 H12 124.7 . . ?
Fe2 C13 H13 126.8 . . ?
C12 C13 Fe2 68.9(9) . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.6(14) . . ?
C14 C13 Fe2 69.3(9) . . ?
C14 C13 H13 126.7 . . ?
Fe2 C14 H14 126.3 . . ?
C13 C14 Fe2 70.3(9) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 Fe2 69.7(8) . . ?
C15 C14 C13 109.4(13) . . ?
C15 C14 H14 125.3 . . ?
Fe2 C15 H15 126.2 . . ?
C11 C15 Fe2 69.5(8) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Fe2 69.8(9) . . ?
C14 C15 C11 107.9(14) . . ?
C14 C15 H15 126.0 . . ?
Fe2 C16 Sb2 132.8(7) . . ?
C17 C16 Sb2 129.3(11) . . ?
C17 C16 Fe2 69.6(9) . . ?
C17 C16 C20 107.2(13) . . ?
C20 C16 Sb2 123.0(11) . . ?
C20 C16 Fe2 68.4(9) . . ?
Fe2 C17 H17 126.1 . . ?
C16 C17 Fe2 70.0(9) . . ?
C16 C17 H17 126.2 . . ?
C16 C17 C18 107.7(14) . . ?
C18 C17 Fe2 69.3(9) . . ?
C18 C17 H17 126.2 . . ?
Fe2 C18 H18 125.5 . . ?
C17 C18 Fe2 69.7(8) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 Fe2 70.7(9) . . ?
C19 C18 C17 108.6(14) . . ?
C19 C18 H18 125.7 . . ?
Fe2 C19 H19 127.7 . . ?
C18 C19 Fe2 69.4(9) . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.6(15) . . ?
C20 C19 Fe2 68.2(9) . . ?
C20 C19 H19 126.2 . . ?
Fe2 C20 H20 124.1 . . ?
C16 C20 Fe2 70.8(9) . . ?
C16 C20 H20 125.6 . . ?
C19 C20 Fe2 71.1(10) . . ?
C19 C20 C16 108.9(14) . . ?
C19 C20 H20 125.6 . . ?
C22 C21 Sb1 121.5(13) . . ?
C22 C21 C26 117.9(16) . . ?
C26 C21 Sb1 120.6(12) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(17) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(16) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(17) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(16) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 Sb2 122.3(12) . . ?
C28 C27 C32 117.2(14) . . ?
C32 C27 Sb2 120.5(11) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(16) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(16) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(16) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(15) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(14) . . ?
C31 C32 H32 119.6 . . ?
O1 C33 C34 121.6(13) . . ?
O1 C33 C38 117.6(13) . . ?
C34 C33 C38 120.8(14) . . ?
C33 C34 Cl1 119.6(12) . . ?
C35 C34 Cl1 121.7(11) . . ?
C35 C34 C33 118.7(13) . . ?
C34 C35 Cl2 119.6(10) . . ?
C36 C35 Cl2 119.1(12) . . ?
C36 C35 C34 121.3(13) . . ?
C35 C36 Cl3 121.7(12) . . ?
C35 C36 C37 119.3(15) . . ?
C37 C36 Cl3 118.9(12) . . ?
C36 C37 Cl4 121.6(12) . . ?
C38 C37 Cl4 117.2(11) . . ?
C38 C37 C36 121.2(14) . . ?
O2 C38 C33 117.6(13) . . ?
O2 C38 C37 123.8(13) . . ?
C37 C38 C33 118.6(14) . . ?
O3 C39 C40 123.6(14) . . ?
O3 C39 C44 116.7(13) . . ?
C40 C39 C44 119.6(14) . . ?
C39 C40 Cl5 118.5(12) . . ?
C39 C40 C41 120.6(14) . . ?
C41 C40 Cl5 121.0(11) . . ?
C40 C41 Cl6 119.5(11) . . ?
C42 C41 Cl6 121.3(11) . . ?
C42 C41 C40 119.1(13) . . ?
C41 C42 Cl7 119.2(11) . . ?
C43 C42 Cl7 120.4(12) . . ?
C43 C42 C41 120.4(14) . . ?
C42 C43 Cl8 121.9(12) . . ?
C42 C43 C44 120.8(15) . . ?
C44 C43 Cl8 117.3(12) . . ?
O4 C44 C39 117.0(13) . . ?
O4 C44 C43 123.7(14) . . ?
C43 C44 C39 119.2(14) . . ?
O2S S1S C3S 109.6(14) . . ?
O2S S1S C4S 103.5(12) . . ?
C3S S1S C4S 98.9(12) . . ?
S1S C3S H3SA 109.5 . . ?
S1S C3S H3SB 109.5 . . ?
S1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S1S C4S H4SA 109.5 . . ?
S1S C4S H4SB 109.5 . . ?
S1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1C N1C C5C 105.3(11) . . ?
C1C N1C C13C 110.7(12) . . ?
C5C N1C C13C 109.5(12) . . ?
C9C N1C C1C 113.7(12) . . ?
C9C N1C C5C 110.5(12) . . ?
C9C N1C C13C 107.3(11) . . ?
N1C C1C H1CA 108.3 . . ?
N1C C1C H1CB 108.3 . . ?
H1CA C1C H1CB 107.4 . . ?
C2C C1C N1C 115.8(13) . . ?
C2C C1C H1CA 108.3 . . ?
C2C C1C H1CB 108.3 . . ?
C1C C2C H2CA 109.6 . . ?
C1C C2C H2CB 109.6 . . ?
C1C C2C C3C 110.3(14) . . ?
H2CA C2C H2CB 108.1 . . ?
C3C C2C H2CA 109.6 . . ?
C3C C2C H2CB 109.6 . . ?
C2C C3C H3CA 108.3 . . ?
C2C C3C H3CB 108.3 . . ?
H3CA C3C H3CB 107.4 . . ?
C4C C3C C2C 115.9(15) . . ?
C4C C3C H3CA 108.3 . . ?
C4C C3C H3CB 108.3 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
N1C C5C H5CA 107.7 . . ?
N1C C5C H5CB 107.7 . . ?
H5CA C5C H5CB 107.1 . . ?
C6C C5C N1C 118.6(13) . . ?
C6C C5C H5CA 107.7 . . ?
C6C C5C H5CB 107.7 . . ?
C5C C6C H6CA 109.3 . . ?
C5C C6C H6CB 109.3 . . ?
H6CA C6C H6CB 108.0 . . ?
C7C C6C C5C 111.4(16) . . ?
C7C C6C H6CA 109.3 . . ?
C7C C6C H6CB 109.3 . . ?
C6C C7C H7CA 108.9 . . ?
C6C C7C H7CB 108.9 . . ?
C6C C7C C8C 113.6(18) . . ?
H7CA C7C H7CB 107.7 . . ?
C8C C7C H7CA 108.9 . . ?
C8C C7C H7CB 108.9 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N1C C9C H9CA 108.2 . . ?
N1C C9C H9CB 108.2 . . ?
N1C C9C C10C 116.5(12) . . ?
H9CA C9C H9CB 107.3 . . ?
C10C C9C H9CA 108.2 . . ?
C10C C9C H9CB 108.2 . . ?
C9C C10C H10A 109.9 . . ?
C9C C10C H10B 109.9 . . ?
H10A C10C H10B 108.3 . . ?
C11C C10C C9C 109.1(13) . . ?
C11C C10C H10A 109.9 . . ?
C11C C10C H10B 109.9 . . ?
C10C C11C H11A 109.7 . . ?
C10C C11C H11B 109.7 . . ?
C10C C11C C12C 109.9(13) . . ?
H11A C11C H11B 108.2 . . ?
C12C C11C H11A 109.7 . . ?
C12C C11C H11B 109.7 . . ?
C11C C12C H12A 109.5 . . ?
C11C C12C H12B 109.5 . . ?
C11C C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
N1C C13C H13A 108.3 . . ?
N1C C13C H13B 108.3 . . ?
H13A C13C H13B 107.4 . . ?
C14C C13C N1C 116.0(12) . . ?
C14C C13C H13A 108.3 . . ?
C14C C13C H13B 108.3 . . ?
C13C C14C H14A 109.8 . . ?
C13C C14C H14B 109.8 . . ?
C13C C14C C15C 109.6(14) . . ?
H14A C14C H14B 108.2 . . ?
C15C C14C H14A 109.8 . . ?
C15C C14C H14B 109.8 . . ?
C14C C15C H15A 108.9 . . ?
C14C C15C H15B 108.9 . . ?
H15A C15C H15B 107.8 . . ?
C16C C15C C14C 113.2(15) . . ?
C16C C15C H15A 108.9 . . ?
C16C C15C H15B 108.9 . . ?
C15C C16C H16A 109.5 . . ?
C15C C16C H16B 109.5 . . ?
C15C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
O6S S5S C7S 102.2 . . ?
O6S S5S C8S 102.1 . . ?
C7S S5S C8S 97.8 . . ?
S5S C7S H7SA 109.5 . . ?
S5S C7S H7SB 109.5 . . ?
S5S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
S5S C8S H8SA 109.5 . . ?
S5S C8S H8SB 109.5 . . ?
S5S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O6T S5T C7T 102.2 . . ?
O6T S5T C8T 102.1 . . ?
C7T S5T C8T 97.8 . . ?
S5T C7T H7TA 109.5 . . ?
S5T C7T H7TB 109.5 . . ?
S5T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
S5T C8T H8TA 109.5 . . ?
S5T C8T H8TB 109.5 . . ?
S5T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
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
Sb1 F1 2.147(9) . ?
Sb1 O1 2.089(9) . ?
Sb1 O2 2.051(10) . ?
Sb1 C1 2.100(15) . ?
Sb1 C11 2.101(15) . ?
Sb1 C21 2.165(15) . ?
Sb2 F1 2.147(9) . ?
Sb2 O3 2.078(10) . ?
Sb2 O4 2.077(9) . ?
Sb2 C6 2.105(15) . ?
Sb2 C16 2.117(15) . ?
Sb2 C27 2.130(15) . ?
Fe1 C1 2.042(15) . ?
Fe1 C2 2.063(14) . ?
Fe1 C3 2.041(14) . ?
Fe1 C4 2.049(15) . ?
Fe1 C5 2.024(15) . ?
Fe1 C6 2.044(15) . ?
Fe1 C7 2.040(15) . ?
Fe1 C8 2.016(15) . ?
Fe1 C9 2.062(15) . ?
Fe1 C10 2.059(14) . ?
Fe2 C11 2.042(14) . ?
Fe2 C12 2.026(14) . ?
Fe2 C13 2.060(16) . ?
Fe2 C14 2.046(15) . ?
Fe2 C15 2.044(14) . ?
Fe2 C16 2.054(15) . ?
Fe2 C17 2.049(15) . ?
Fe2 C18 2.043(14) . ?
Fe2 C19 2.060(17) . ?
Fe2 C20 2.022(15) . ?
Cl1 C34 1.716(14) . ?
Cl2 C35 1.735(14) . ?
Cl3 C36 1.729(17) . ?
Cl4 C37 1.727(15) . ?
Cl5 C40 1.721(15) . ?
Cl6 C41 1.736(14) . ?
Cl7 C42 1.739(15) . ?
Cl8 C43 1.741(15) . ?
O1 C33 1.350(17) . ?
O2 C38 1.314(17) . ?
O3 C39 1.332(17) . ?
O4 C44 1.350(17) . ?
C1 C2 1.43(2) . ?
C1 C5 1.44(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.45(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.45(2) . ?
C6 C10 1.425(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.45(2) . ?
C11 C15 1.43(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.42(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.42(2) . ?
C16 C20 1.42(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.43(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.42(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(2) . ?
C21 C26 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.32(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 C32 1.41(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.41(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(2) . ?
C33 C38 1.41(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.38(2) . ?
C36 C37 1.40(2) . ?
C37 C38 1.38(2) . ?
C39 C40 1.364(19) . ?
C39 C44 1.41(2) . ?
C40 C41 1.40(2) . ?
C41 C42 1.39(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.38(2) . ?
S1S O2S 1.472(19) . ?
S1S C3S 1.66(3) . ?
S1S C4S 1.78(2) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1C C1C 1.51(2) . ?
N1C C5C 1.52(2) . ?
N1C C9C 1.496(18) . ?
N1C C13C 1.544(18) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.50(2) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.51(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.51(2) . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.52(2) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.50(2) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.52(3) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.55(2) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C10C C11C 1.50(2) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.52(2) . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.46(2) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C C15C 1.54(2) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.53(3) . ?
C16C H16A 0.9800 . ?
C16C H16B 0.9800 . ?
C16C H16C 0.9800 . ?
O6S S5S 1.6877 . ?
S5S C7S 1.8940 . ?
S5S C8S 1.8941 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O6T S5T 1.6877 . ?
S5T C7T 1.8940 . ?
S5T C8T 1.8940 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 O1 C33 C34 -169.5(11) . . . . ?
Sb1 O1 C33 C38 10.4(16) . . . . ?
Sb1 O2 C38 C33 -9.7(16) . . . . ?
Sb1 O2 C38 C37 171.9(12) . . . . ?
Sb1 C1 C2 Fe1 -129.0(11) . . . . ?
Sb1 C1 C2 C3 173.1(10) . . . . ?
Sb1 C1 C5 Fe1 128.2(12) . . . . ?
Sb1 C1 C5 C4 -171.7(11) . . . . ?
Sb1 C11 C12 Fe2 124.8(11) . . . . ?
Sb1 C11 C12 C13 -175.1(10) . . . . ?
Sb1 C11 C15 Fe2 -125.8(12) . . . . ?
Sb1 C11 C15 C14 174.7(11) . . . . ?
Sb1 C21 C22 C23 180.0(12) . . . . ?
Sb1 C21 C26 C25 177.4(13) . . . . ?
Sb2 O3 C39 C40 171.7(11) . . . . ?
Sb2 O3 C39 C44 -7.8(16) . . . . ?
Sb2 O4 C44 C39 4.7(16) . . . . ?
Sb2 O4 C44 C43 -172.7(11) . . . . ?
Sb2 C6 C7 Fe1 130.2(10) . . . . ?
Sb2 C6 C7 C8 -171.4(10) . . . . ?
Sb2 C6 C10 Fe1 -132.0(12) . . . . ?
Sb2 C6 C10 C9 169.7(11) . . . . ?
Sb2 C16 C17 Fe2 129.2(12) . . . . ?
Sb2 C16 C17 C18 -171.5(11) . . . . ?
Sb2 C16 C20 Fe2 -127.9(10) . . . . ?
Sb2 C16 C20 C19 170.9(10) . . . . ?
Sb2 C27 C28 C29 178.0(12) . . . . ?
Sb2 C27 C32 C31 -177.9(12) . . . . ?
Fe1 C1 C2 C3 -57.9(10) . . . . ?
Fe1 C1 C5 C4 60.1(10) . . . . ?
Fe1 C2 C3 C4 -60.2(10) . . . . ?
Fe1 C3 C4 C5 -58.5(10) . . . . ?
Fe1 C4 C5 C1 -59.4(10) . . . . ?
Fe1 C6 C7 C8 58.4(10) . . . . ?
Fe1 C6 C10 C9 -58.3(10) . . . . ?
Fe1 C7 C8 C9 60.9(11) . . . . ?
Fe1 C8 C9 C10 59.1(10) . . . . ?
Fe1 C9 C10 C6 57.8(10) . . . . ?
Fe2 C11 C12 C13 60.1(11) . . . . ?
Fe2 C11 C15 C14 -59.5(10) . . . . ?
Fe2 C12 C13 C14 59.2(11) . . . . ?
Fe2 C13 C14 C15 58.8(11) . . . . ?
Fe2 C14 C15 C11 59.3(10) . . . . ?
Fe2 C16 C17 C18 59.3(10) . . . . ?
Fe2 C16 C20 C19 -61.2(11) . . . . ?
Fe2 C17 C18 C19 60.2(11) . . . . ?
Fe2 C18 C19 C20 57.7(11) . . . . ?
Fe2 C19 C20 C16 61.0(11) . . . . ?
Cl1 C34 C35 Cl2 -4.4(18) . . . . ?
Cl1 C34 C35 C36 179.4(12) . . . . ?
Cl2 C35 C36 Cl3 1.4(18) . . . . ?
Cl2 C35 C36 C37 -177.7(12) . . . . ?
Cl3 C36 C37 Cl4 3(2) . . . . ?
Cl3 C36 C37 C38 -176.9(12) . . . . ?
Cl4 C37 C38 O2 -2(2) . . . . ?
Cl4 C37 C38 C33 179.4(11) . . . . ?
Cl5 C40 C41 Cl6 6.0(17) . . . . ?
Cl5 C40 C41 C42 -177.0(11) . . . . ?
Cl6 C41 C42 Cl7 -1.2(18) . . . . ?
Cl6 C41 C42 C43 -179.8(12) . . . . ?
Cl7 C42 C43 Cl8 -2.0(19) . . . . ?
Cl7 C42 C43 C44 175.4(12) . . . . ?
Cl8 C43 C44 O4 -1(2) . . . . ?
Cl8 C43 C44 C39 -178.1(11) . . . . ?
O1 C33 C34 Cl1 2(2) . . . . ?
O1 C33 C34 C35 -177.1(13) . . . . ?
O1 C33 C38 O2 -1(2) . . . . ?
O1 C33 C38 C37 177.8(13) . . . . ?
O3 C39 C40 Cl5 -4(2) . . . . ?
O3 C39 C40 C41 177.8(14) . . . . ?
O3 C39 C44 O4 2(2) . . . . ?
O3 C39 C44 C43 179.6(13) . . . . ?
C1 C2 C3 Fe1 58.1(10) . . . . ?
C1 C2 C3 C4 -2.1(16) . . . . ?
C2 C1 C5 Fe1 -60.8(10) . . . . ?
C2 C1 C5 C4 -0.8(16) . . . . ?
C2 C3 C4 Fe1 60.2(10) . . . . ?
C2 C3 C4 C5 1.7(17) . . . . ?
C3 C4 C5 Fe1 58.8(10) . . . . ?
C3 C4 C5 C1 -0.6(17) . . . . ?
C5 C1 C2 Fe1 59.6(9) . . . . ?
C5 C1 C2 C3 1.7(16) . . . . ?
C6 C7 C8 Fe1 -58.8(10) . . . . ?
C6 C7 C8 C9 2.1(18) . . . . ?
C7 C6 C10 Fe1 59.9(10) . . . . ?
C7 C6 C10 C9 1.6(16) . . . . ?
C7 C8 C9 Fe1 -60.3(11) . . . . ?
C7 C8 C9 C10 -1.1(17) . . . . ?
C8 C9 C10 Fe1 -58.2(10) . . . . ?
C8 C9 C10 C6 -0.4(16) . . . . ?
C10 C6 C7 Fe1 -60.7(10) . . . . ?
C10 C6 C7 C8 -2.3(16) . . . . ?
C11 C12 C13 Fe2 -59.1(10) . . . . ?
C11 C12 C13 C14 0.1(18) . . . . ?
C12 C11 C15 Fe2 59.5(9) . . . . ?
C12 C11 C15 C14 0.0(16) . . . . ?
C12 C13 C14 Fe2 -58.9(11) . . . . ?
C12 C13 C14 C15 -0.1(18) . . . . ?
C13 C14 C15 Fe2 -59.2(11) . . . . ?
C13 C14 C15 C11 0.1(18) . . . . ?
C15 C11 C12 Fe2 -60.2(10) . . . . ?
C15 C11 C12 C13 -0.1(16) . . . . ?
C16 C17 C18 Fe2 -59.7(10) . . . . ?
C16 C17 C18 C19 0.5(17) . . . . ?
C17 C16 C20 Fe2 58.9(11) . . . . ?
C17 C16 C20 C19 -2.3(18) . . . . ?
C17 C18 C19 Fe2 -59.6(10) . . . . ?
C17 C18 C19 C20 -1.9(18) . . . . ?
C18 C19 C20 Fe2 -58.4(11) . . . . ?
C18 C19 C20 C16 2.6(18) . . . . ?
C20 C16 C17 Fe2 -58.2(10) . . . . ?
C20 C16 C17 C18 1.1(17) . . . . ?
C21 C22 C23 C24 4(3) . . . . ?
C22 C21 C26 C25 -3(2) . . . . ?
C22 C23 C24 C25 -5(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C24 C25 C26 C21 2(3) . . . . ?
C26 C21 C22 C23 0(2) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 C27 0(2) . . . . ?
C32 C27 C28 C29 0(2) . . . . ?
C33 C34 C35 Cl2 175.1(11) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C33 C38 O2 179.1(13) . . . . ?
C34 C33 C38 C37 -2(2) . . . . ?
C34 C35 C36 Cl3 177.7(11) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 Cl4 -177.6(12) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 O2 178.1(14) . . . . ?
C36 C37 C38 C33 0(2) . . . . ?
C38 C33 C34 Cl1 -177.5(11) . . . . ?
C38 C33 C34 C35 3(2) . . . . ?
C39 C40 C41 Cl6 -175.8(12) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C39 C44 O4 -177.4(13) . . . . ?
C40 C39 C44 C43 0(2) . . . . ?
C40 C41 C42 Cl7 -178.2(11) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 Cl8 176.5(12) . . . . ?
C41 C42 C43 C44 -6(2) . . . . ?
C42 C43 C44 O4 -178.3(14) . . . . ?
C42 C43 C44 C39 4(2) . . . . ?
C44 C39 C40 Cl5 175.4(11) . . . . ?
C44 C39 C40 C41 -3(2) . . . . ?
N1C C1C C2C C3C 179.3(13) . . . . ?
N1C C5C C6C C7C -173.9(14) . . . . ?
N1C C9C C10C C11C 171.9(14) . . . . ?
N1C C13C C14C C15C -168.8(14) . . . . ?
C1C N1C C5C C6C -179.5(14) . . . . ?
C1C N1C C9C C10C 55.2(18) . . . . ?
C1C N1C C13C C14C -55.5(19) . . . . ?
C1C C2C C3C C4C 172.5(15) . . . . ?
C5C N1C C1C C2C 178.3(13) . . . . ?
C5C N1C C9C C10C -62.9(17) . . . . ?
C5C N1C C13C C14C 60.0(19) . . . . ?
C5C C6C C7C C8C -166.8(15) . . . . ?
C9C N1C C1C C2C 57.3(17) . . . . ?
C9C N1C C5C C6C -56.4(17) . . . . ?
C9C N1C C13C C14C 179.9(15) . . . . ?
C9C C10C C11C C12C 179.4(13) . . . . ?
C13C N1C C1C C2C -63.5(17) . . . . ?
C13C N1C C5C C6C 61.5(18) . . . . ?
C13C N1C C9C C10C 177.9(13) . . . . ?
C13C C14C C15C C16C 73(2) . . . . ?
