#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122067.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_4122067
loop_
_publ_author_name
'Letko, Christopher S.'
'Panetier, Julien A.'
'Head-Gordon, Martin'
'Tilley, T. Don'
_publ_section_title
;
 Mechanism of the electrocatalytic reduction of protons with
 diaryldithiolene cobalt complexes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9364
_journal_page_last               9376
_journal_paper_doi               10.1021/ja5019755
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'2(C14 H8 Br2 Co0.5 S2), C4 H8 O, 0.5(C4 O), C16 H36 N'
_chemical_formula_sum            'C50 H60 Br4 Co N O1.5 S4'
_chemical_formula_weight         1205.80
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-11
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                112.136(3)
_cell_angle_beta                 103.601(3)
_cell_angle_gamma                93.658(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9456(5)
_cell_length_b                   17.3494(11)
_cell_length_c                   18.6580(12)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4329
_cell_measurement_theta_min      2.3767
_cell_volume                     2569.4(3)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    WINGX
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101411
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.7120
_exptl_absorpt_correction_T_min  0.1380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+5.4099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                7995
_reflns_number_total             9476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5019755_si_002.cif
_cod_data_source_block           NBu4[1Br]
_cod_depositor_comments
'Adding full bibliography for 4122065--4122071.cif.'
_cod_original_formula_sum        'C50 H60 Br4 Co N O1.50 S4'
_cod_database_code               4122067
#BEGIN Tags that were not found in dictionaries:
_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. Uiso/Uaniso restraints and constraints
Uanis(C5S) = Uanis(O2S) = Uanis(C7S) = Uanis(C8S) = Uanis(C6S)
3. Others
 Fixed Sof: O2S(0.5) C5S(0.5) C6S(0.5) C7S(0.5) C8S(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B),
  C42(H42A,H42B), C43(H43A,H43B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C44(H44A,H44B,
 H44C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 1.37423(4) 0.28413(2) 0.485094(19) 0.02289(9) Uani 1 1 d . .
Br2 Br 0.98161(5) 0.51319(2) 0.89092(2) 0.03410(10) Uani 1 1 d . .
Br3 Br 0.34203(4) 0.44383(2) 0.69300(2) 0.03411(10) Uani 1 1 d . .
Br4 Br 1.24400(4) 0.67813(2) 1.06910(2) 0.03198(10) Uani 1 1 d . .
Co1 Co 0.5000 0.0000 0.5000 0.01268(13) Uani 1 2 d S .
Co2 Co 0.5000 1.0000 1.0000 0.01903(14) Uani 1 2 d S .
S1 S 0.70175(9) 0.03414(5) 0.46857(4) 0.01446(16) Uani 1 1 d . .
S2 S 0.55116(9) 0.11938(5) 0.60001(4) 0.01484(16) Uani 1 1 d . .
S3 S 0.39531(10) 0.87111(5) 0.93449(5) 0.01975(18) Uani 1 1 d . .
S4 S 0.72042(10) 0.96427(5) 1.03582(5) 0.02179(18) Uani 1 1 d . .
O1S O 0.1180(3) 0.43301(17) 0.42977(17) 0.0390(7) Uani 1 1 d . .
O2S O 0.5863(9) 0.5235(4) 0.9640(4) 0.0316(8) Uani 0.50 1 d P 1
N1 N 0.3686(3) 0.04648(16) 0.24603(14) 0.0163(6) Uani 1 1 d . .
C1 C 0.7876(3) 0.13468(18) 0.53924(17) 0.0136(6) Uani 1 1 d . .
C1S C 0.0123(5) 0.4725(2) 0.3904(2) 0.0343(9) Uani 1 1 d . .
H1SA H -0.0314 0.5141 0.4296 0.041 Uiso 1 1 calc R .
H1SB H -0.0749 0.4299 0.3477 0.041 Uiso 1 1 calc R .
C2 C 0.7206(3) 0.17353(18) 0.59981(17) 0.0135(6) Uani 1 1 d . .
C2S C 0.1056(4) 0.5161(2) 0.3544(2) 0.0290(8) Uani 1 1 d . .
H2SA H 0.0642 0.5669 0.3519 0.035 Uiso 1 1 calc R .
H2SB H 0.1065 0.4775 0.2996 0.035 Uiso 1 1 calc R .
C3 C 0.5435(4) 0.8125(2) 0.94250(18) 0.0192(7) Uani 1 1 d . .
C3S C 0.2669(5) 0.5395(2) 0.4135(2) 0.0351(9) Uani 1 1 d . .
H3SA H 0.3492 0.5442 0.3872 0.042 Uiso 1 1 calc R .
H3SB H 0.2773 0.5934 0.4602 0.042 Uiso 1 1 calc R .
C4 C 0.6904(4) 0.85501(19) 0.99140(18) 0.0192(7) Uani 1 1 d . .
C4S C 0.2754(5) 0.4668(3) 0.4387(3) 0.0431(10) Uani 1 1 d . .
H4SA H 0.3237 0.4231 0.4042 0.052 Uiso 1 1 calc R .
H4SB H 0.3388 0.4864 0.4955 0.052 Uiso 1 1 calc R .
C5 C 0.9293(3) 0.17295(19) 0.52824(17) 0.0141(6) Uani 1 1 d . .
C5S C 0.4473(10) 0.4511(5) 0.9084(5) 0.0316(8) Uani 0.50 1 d P .
C6 C 1.0536(4) 0.1289(2) 0.51939(19) 0.0194(7) Uani 1 1 d . .
H6 H 1.0477 0.0753 0.5222 0.023 Uiso 1 1 calc R .
C6S C 0.4003(9) 0.4069(4) 0.9501(4) 0.0316(8) Uani 0.50 1 d P .
C7 C 1.1854(4) 0.1617(2) 0.50665(19) 0.0188(7) Uani 1 1 d . .
H7 H 1.2695 0.1312 0.5009 0.023 Uiso 1 1 calc R .
C7S C 0.4389(10) 0.4707(5) 0.9465(5) 0.0316(8) Uani 0.50 1 d P .
C8 C 1.1918(3) 0.2398(2) 0.50253(18) 0.0161(7) Uani 1 1 d . .
C8S C 0.5630(14) 0.5443(6) 0.9805(6) 0.0316(8) Uani 0.50 1 d P -1
C9 C 1.0718(4) 0.28509(19) 0.51046(18) 0.0180(7) Uani 1 1 d . .
H9 H 1.0781 0.3383 0.5068 0.022 Uiso 1 1 calc R .
C10 C 0.9407(4) 0.2515(2) 0.52395(18) 0.0175(7) Uani 1 1 d . .
H10 H 0.8577 0.2827 0.5303 0.021 Uiso 1 1 calc R .
C11 C 0.7844(3) 0.25639(19) 0.66797(17) 0.0140(6) Uani 1 1 d . .
C12 C 0.9437(4) 0.2785(2) 0.70900(18) 0.0176(7) Uani 1 1 d . .
H12 H 1.0125 0.2407 0.6913 0.021 Uiso 1 1 calc R .
C13 C 1.0026(4) 0.3546(2) 0.77501(19) 0.0213(7) Uani 1 1 d . .
H13 H 1.1108 0.3691 0.8026 0.026 Uiso 1 1 calc R .
C14 C 0.9017(4) 0.4090(2) 0.80006(18) 0.0210(7) Uani 1 1 d . .
C15 C 0.7439(4) 0.3894(2) 0.76137(18) 0.0196(7) Uani 1 1 d . .
H15 H 0.6760 0.4276 0.7796 0.023 Uiso 1 1 calc R .
C16 C 0.6863(4) 0.31311(19) 0.69546(18) 0.0161(7) Uani 1 1 d . .
H16 H 0.5778 0.2992 0.6685 0.019 Uiso 1 1 calc R .
C17 C 0.5014(4) 0.7214(2) 0.88866(18) 0.0179(7) Uani 1 1 d . .
C18 C 0.3551(4) 0.6758(2) 0.87387(19) 0.0202(7) Uani 1 1 d . .
H18 H 0.2859 0.7019 0.9036 0.024 Uiso 1 1 calc R .
C19 C 0.3086(4) 0.5936(2) 0.8169(2) 0.0230(7) Uani 1 1 d . .
H19 H 0.2086 0.5634 0.8076 0.028 Uiso 1 1 calc R .
C20 C 0.4090(4) 0.5558(2) 0.77393(19) 0.0205(7) Uani 1 1 d . .
C21 C 0.5554(4) 0.5978(2) 0.78758(19) 0.0222(7) Uani 1 1 d . .
H21 H 0.6243 0.5706 0.7582 0.027 Uiso 1 1 calc R .
C22 C 0.6011(4) 0.6802(2) 0.84473(18) 0.0195(7) Uani 1 1 d . .
H22 H 0.7022 0.7093 0.8543 0.023 Uiso 1 1 calc R .
C23 C 0.8244(4) 0.81376(19) 1.01168(17) 0.0189(7) Uani 1 1 d . .
C24 C 0.8040(4) 0.7440(2) 1.03097(18) 0.0207(7) Uani 1 1 d . .
H24 H 0.7034 0.7236 1.0317 0.025 Uiso 1 1 calc R .
C25 C 0.9279(4) 0.7041(2) 1.04898(18) 0.0214(7) Uani 1 1 d . .
H25 H 0.9130 0.6572 1.0627 0.026 Uiso 1 1 calc R .
C26 C 1.0735(4) 0.7333(2) 1.04674(18) 0.0210(7) Uani 1 1 d . .
C27 C 1.0980(4) 0.8027(2) 1.02851(18) 0.0213(7) Uani 1 1 d . .
H27 H 1.1984 0.8221 1.0269 0.026 Uiso 1 1 calc R .
C28 C 0.9744(4) 0.8434(2) 1.01276(18) 0.0203(7) Uani 1 1 d . .
H28 H 0.9916 0.8924 1.0025 0.024 Uiso 1 1 calc R .
C29 C 0.5110(4) 0.1120(2) 0.30242(17) 0.0167(7) Uani 1 1 d . .
H29A H 0.5772 0.0871 0.3355 0.020 Uiso 1 1 calc R .
H29B H 0.4760 0.1605 0.3395 0.020 Uiso 1 1 calc R .
C30 C 0.6099(4) 0.1446(2) 0.2601(2) 0.0241(8) Uani 1 1 d . .
H30A H 0.6567 0.0980 0.2283 0.029 Uiso 1 1 calc R .
H30B H 0.5426 0.1643 0.2225 0.029 Uiso 1 1 calc R .
C31 C 0.7392(4) 0.2169(2) 0.3208(2) 0.0335(9) Uani 1 1 d . .
H31A H 0.7942 0.1998 0.3636 0.040 Uiso 1 1 calc R .
H31B H 0.8156 0.2268 0.2932 0.040 Uiso 1 1 calc R .
C32 C 0.6833(5) 0.2985(3) 0.3596(2) 0.0414(10) Uani 1 1 d . .
H32A H 0.6289 0.3163 0.3179 0.062 Uiso 1 1 calc R .
H32B H 0.7729 0.3421 0.3967 0.062 Uiso 1 1 calc R .
H32C H 0.6117 0.2903 0.3896 0.062 Uiso 1 1 calc R .
C33 C 0.4164(4) -0.0306(2) 0.18865(18) 0.0207(7) Uani 1 1 d . .
H33A H 0.3212 -0.0683 0.1480 0.025 Uiso 1 1 calc R .
H33B H 0.4804 -0.0118 0.1597 0.025 Uiso 1 1 calc R .
C34 C 0.5081(4) -0.0806(2) 0.22968(19) 0.0222(7) Uani 1 1 d . .
H34A H 0.4371 -0.1108 0.2477 0.027 Uiso 1 1 calc R .
H34B H 0.5901 -0.0412 0.2780 0.027 Uiso 1 1 calc R .
C35 C 0.5839(4) -0.1446(2) 0.1739(2) 0.0231(7) Uani 1 1 d . .
H35A H 0.5062 -0.1769 0.1211 0.028 Uiso 1 1 calc R .
H35B H 0.6707 -0.1144 0.1649 0.028 Uiso 1 1 calc R .
C36 C 0.6458(4) -0.2048(2) 0.2105(2) 0.0274(8) Uani 1 1 d . .
H36A H 0.7029 -0.2418 0.1767 0.041 Uiso 1 1 calc R .
H36B H 0.5583 -0.2391 0.2138 0.041 Uiso 1 1 calc R .
H36C H 0.7160 -0.1725 0.2647 0.041 Uiso 1 1 calc R .
C37 C 0.2854(4) 0.0226(2) 0.29872(18) 0.0172(7) Uani 1 1 d . .
H37A H 0.2463 0.0728 0.3305 0.021 Uiso 1 1 calc R .
H37B H 0.3628 0.0083 0.3373 0.021 Uiso 1 1 calc R .
C38 C 0.1493(4) -0.0507(2) 0.2549(2) 0.0237(7) Uani 1 1 d . .
H38A H 0.1887 -0.1048 0.2448 0.028 Uiso 1 1 calc R .
H38B H 0.0950 -0.0506 0.2022 0.028 Uiso 1 1 calc R .
C39 C 0.0348(4) -0.0429(2) 0.3058(2) 0.0273(8) Uani 1 1 d . .
H39A H -0.0357 -0.0976 0.2848 0.033 Uiso 1 1 calc R .
H39B H 0.0940 -0.0302 0.3620 0.033 Uiso 1 1 calc R .
C40 C -0.0625(4) 0.0256(2) 0.3052(2) 0.0316(9) Uani 1 1 d . .
H40A H -0.1200 0.0139 0.2496 0.047 Uiso 1 1 calc R .
H40B H 0.0062 0.0805 0.3290 0.047 Uiso 1 1 calc R .
H40C H -0.1365 0.0265 0.3367 0.047 Uiso 1 1 calc R .
C41 C 0.2610(4) 0.0827(2) 0.19501(18) 0.0210(7) Uani 1 1 d . .
H41A H 0.1615 0.0425 0.1663 0.025 Uiso 1 1 calc R .
H41B H 0.3095 0.0869 0.1538 0.025 Uiso 1 1 calc R .
C42 C 0.2245(4) 0.1692(2) 0.24180(19) 0.0209(7) Uani 1 1 d . .
H42A H 0.2069 0.1710 0.2928 0.025 Uiso 1 1 calc R .
H42B H 0.3149 0.2132 0.2555 0.025 Uiso 1 1 calc R .
C43 C 0.0814(4) 0.1875(2) 0.1931(2) 0.0274(8) Uani 1 1 d . .
H43A H -0.0111 0.1477 0.1855 0.033 Uiso 1 1 calc R .
H43B H 0.0936 0.1779 0.1392 0.033 Uiso 1 1 calc R .
C44 C 0.0538(4) 0.2773(2) 0.2331(2) 0.0321(9) Uani 1 1 d . .
H44A H -0.0442 0.2847 0.2016 0.048 Uiso 1 1 calc R .
H44B H 0.1403 0.3169 0.2359 0.048 Uiso 1 1 calc R .
H44C H 0.0474 0.2882 0.2878 0.048 Uiso 1 1 calc R .
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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Co1 S1 180.0 . 2_656
S2 Co1 S1 89.81(3) 2_656 2_656
S2 Co1 S1 90.19(3) . 2_656
S2 Co1 S1 89.81(3) . .
S2 Co1 S1 90.19(3) 2_656 .
S2 Co1 S2 180.0 2_656 .
S3 Co2 S3 179.998(1) . 2_677
S3 Co2 S4 90.53(3) . .
S3 Co2 S4 89.47(3) 2_677 .
S3 Co2 S4 89.47(3) . 2_677
S3 Co2 S4 90.53(3) 2_677 2_677
S4 Co2 S4 180.00(5) 2_677 .
C1 S1 Co1 106.55(11) . .
C2 S2 Co1 107.03(11) . .
C3 S3 Co2 106.57(12) . .
C4 S4 Co2 106.15(12) . .
C1S O1S C4S 109.3(3) . .
C5S O2S C6S 127.7(6) . 2_667
C5S O2S C7S 97.1(6) . 2_667
C6S O2S C7S 41.6(4) 2_667 2_667
C7S O2S C5S 26.2(3) . .
C7S O2S C6S 101.9(5) . 2_667
C7S O2S C7S 72.5(6) . 2_667
C29 N1 C33 110.8(2) . .
C29 N1 C37 106.7(2) . .
C29 N1 C41 110.6(2) . .
C37 N1 C33 110.9(2) . .
C37 N1 C41 110.2(2) . .
C41 N1 C33 107.6(2) . .
C2 C1 S1 118.8(2) . .
C2 C1 C5 125.0(3) . .
C5 C1 S1 116.3(2) . .
O1S C1S H1SA 110.5 . .
O1S C1S H1SB 110.5 . .
O1S C1S C2S 106.3(3) . .
H1SA C1S H1SB 108.7 . .
C2S C1S H1SA 110.5 . .
C2S C1S H1SB 110.5 . .
C1 C2 S2 117.8(2) . .
C1 C2 C11 125.8(3) . .
C11 C2 S2 116.3(2) . .
C1S C2S H2SA 111.4 . .
C1S C2S H2SB 111.4 . .
C1S C2S C3S 102.0(3) . .
H2SA C2S H2SB 109.2 . .
C3S C2S H2SA 111.4 . .
C3S C2S H2SB 111.4 . .
C4 C3 S3 118.1(2) . .
C4 C3 C17 126.3(3) . .
C17 C3 S3 115.3(2) . .
C2S C3S H3SA 111.2 . .
C2S C3S H3SB 111.2 . .
H3SA C3S H3SB 109.1 . .
C4S C3S C2S 102.7(3) . .
C4S C3S H3SA 111.2 . .
C4S C3S H3SB 111.2 . .
C3 C4 S4 118.5(3) . .
C3 C4 C23 124.6(3) . .
C23 C4 S4 116.8(2) . .
O1S C4S C3S 106.9(3) . .
O1S C4S H4SA 110.3 . .
O1S C4S H4SB 110.3 . .
C3S C4S H4SA 110.3 . .
C3S C4S H4SB 110.3 . .
H4SA C4S H4SB 108.6 . .
C6 C5 C1 120.0(3) . .
C10 C5 C1 121.8(3) . .
C10 C5 C6 118.2(3) . .
O2S C5S C8S 15.4(4) . .
C6S C5S O2S 111.1(7) . .
C6S C5S C8S 106.3(7) . .
C7S C5S O2S 68.5(11) . .
C7S C5S C6S 57.1(10) . .
C7S C5S C8S 56.3(10) . .
C5 C6 H6 119.3 . .
C7 C6 C5 121.5(3) . .
C7 C6 H6 119.3 . .
C5S C6S O2S 104.7(6) . 2_667
C7S C6S O2S 75.2(6) . 2_667
C7S C6S C5S 29.6(4) . .
C7S C6S C8S 77.5(8) . 2_667
C8S C6S O2S 12.2(7) 2_667 2_667
C8S C6S C5S 105.7(9) 2_667 .
C6 C7 H7 120.8 . .
C8 C7 C6 118.5(3) . .
C8 C7 H7 120.8 . .
O2S C7S O2S 107.5(6) . 2_667
O2S C7S C7S 60.0(5) . 2_667
O2S C7S C7S 47.5(5) 2_667 2_667
O2S C7S C8S 107.6(9) . 2_667
O2S C7S C8S 18.7(4) . .
C5S C7S O2S 155.9(12) . 2_667
C5S C7S O2S 85.3(11) . .
C5S C7S C6S 93.3(11) . .
C5S C7S C7S 140.0(15) . 2_667
C5S C7S C8S 100.6(12) . .
C5S C7S C8S 141.9(14) . 2_667
C6S C7S O2S 63.2(5) . 2_667
C6S C7S O2S 135.8(9) . .
C6S C7S C7S 98.3(8) . 2_667
C6S C7S C8S 143.8(9) . .
C6S C7S C8S 52.2(6) . 2_667
C8S C7S O2S 96.5(6) . 2_667
C8S C7S O2S 15.2(4) 2_667 2_667
C8S C7S C7S 50.0(6) 2_667 2_667
C8S C7S C7S 50.9(6) . 2_667
C8S C7S C8S 101.0(8) . 2_667
C7 C8 Br1 118.0(2) . .
C9 C8 Br1 120.0(2) . .
C9 C8 C7 122.0(3) . .
C6S C8S C5S 146.2(10) 2_667 .
C6S C8S C7S 50.3(6) 2_667 2_667
C6S C8S C7S 123.4(10) 2_667 .
C7S C8S C5S 98.7(8) 2_667 .
C7S C8S C5S 23.0(4) . .
C7S C8S C7S 79.0(8) . 2_667
C8 C9 H9 120.7 . .
C8 C9 C10 118.7(3) . .
C10 C9 H9 120.7 . .
C5 C10 H10 119.4 . .
C9 C10 C5 121.1(3) . .
C9 C10 H10 119.4 . .
C12 C11 C2 121.0(3) . .
C16 C11 C2 120.8(3) . .
C16 C11 C12 118.1(3) . .
C11 C12 H12 119.5 . .
C13 C12 C11 121.1(3) . .
C13 C12 H12 119.5 . .
C12 C13 H13 120.5 . .
C14 C13 C12 119.0(3) . .
C14 C13 H13 120.5 . .
C13 C14 Br2 119.1(2) . .
C13 C14 C15 121.7(3) . .
C15 C14 Br2 119.1(3) . .
C14 C15 H15 120.6 . .
C14 C15 C16 118.9(3) . .
C16 C15 H15 120.6 . .
C11 C16 H16 119.4 . .
C15 C16 C11 121.3(3) . .
C15 C16 H16 119.4 . .
C18 C17 C3 121.2(3) . .
C18 C17 C22 117.5(3) . .
C22 C17 C3 121.0(3) . .
C17 C18 H18 119.3 . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.2(3) . .
C20 C19 H19 120.4 . .
C19 C20 Br3 119.1(2) . .
C21 C20 Br3 119.5(2) . .
C21 C20 C19 121.3(3) . .
C20 C21 H21 120.5 . .
C20 C21 C22 119.1(3) . .
C22 C21 H21 120.5 . .
C17 C22 H22 119.3 . .
C21 C22 C17 121.4(3) . .
C21 C22 H22 119.3 . .
C24 C23 C4 120.5(3) . .
C28 C23 C4 121.3(3) . .
C28 C23 C24 118.2(3) . .
C23 C24 H24 119.4 . .
C25 C24 C23 121.1(3) . .
C25 C24 H24 119.4 . .
C24 C25 H25 120.4 . .
C26 C25 C24 119.2(3) . .
C26 C25 H25 120.4 . .
C25 C26 Br4 119.9(2) . .
C25 C26 C27 121.2(3) . .
C27 C26 Br4 119.0(3) . .
C26 C27 H27 120.4 . .
C28 C27 C26 119.1(3) . .
C28 C27 H27 120.4 . .
C23 C28 H28 119.4 . .
C27 C28 C23 121.1(3) . .
C27 C28 H28 119.4 . .
N1 C29 H29A 108.6 . .
N1 C29 H29B 108.6 . .
N1 C29 C30 114.5(2) . .
H29A C29 H29B 107.6 . .
C30 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C29 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C31 C30 C29 111.2(3) . .
C31 C30 H30A 109.4 . .
C31 C30 H30B 109.4 . .
C30 C31 H31A 108.7 . .
C30 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C32 C31 C30 114.3(3) . .
C32 C31 H31A 108.7 . .
C32 C31 H31B 108.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N1 C33 H33A 108.7 . .
N1 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C34 C33 N1 114.2(2) . .
C34 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C33 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C33 C34 C35 112.2(3) . .
H34A C34 H34B 107.9 . .
C35 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C34 C35 H35A 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
C36 C35 C34 110.5(3) . .
C36 C35 H35A 109.6 . .
C36 C35 H35B 109.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 H37A 108.3 . .
N1 C37 H37B 108.3 . .
N1 C37 C38 116.1(2) . .
H37A C37 H37B 107.4 . .
C38 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
C37 C38 H38A 109.7 . .
C37 C38 H38B 109.7 . .
C37 C38 C39 110.0(3) . .
H38A C38 H38B 108.2 . .
C39 C38 H38A 109.7 . .
C39 C38 H38B 109.7 . .
C38 C39 H39A 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C40 C39 C38 112.6(3) . .
C40 C39 H39A 109.1 . .
C40 C39 H39B 109.1 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N1 C41 H41A 108.5 . .
N1 C41 H41B 108.5 . .
N1 C41 C42 115.1(2) . .
H41A C41 H41B 107.5 . .
C42 C41 H41A 108.5 . .
C42 C41 H41B 108.5 . .
C41 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C43 C42 C41 111.1(3) . .
C43 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C42 C43 H43A 109.1 . .
C42 C43 H43B 109.1 . .
C42 C43 C44 112.5(3) . .
H43A C43 H43B 107.8 . .
C44 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C8 1.908(3) .
Br2 C14 1.899(3) .
Br3 C20 1.905(3) .
Br4 C26 1.898(3) .
Co1 S1 2.1389(7) .
Co1 S1 2.1390(7) 2_656
Co1 S2 2.1321(8) 2_656
Co1 S2 2.1322(8) .
Co2 S3 2.1228(8) 2_677
Co2 S3 2.1227(8) .
Co2 S4 2.1371(9) .
Co2 S4 2.1371(9) 2_677
S1 C1 1.729(3) .
S2 C2 1.733(3) .
S3 C3 1.735(3) .
S4 C4 1.732(3) .
O1S C1S 1.428(5) .
O1S C4S 1.436(5) .
O2S C5S 1.553(10) .
O2S C6S 1.573(8) 2_667
O2S C7S 1.703(10) 2_667
O2S C7S 1.450(12) .
N1 C29 1.518(4) .
N1 C33 1.525(4) .
N1 C37 1.518(4) .
N1 C41 1.524(4) .
C1 C2 1.373(4) .
C1 C5 1.486(4) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.513(5) .
C2 C11 1.478(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.518(5) .
C3 C4 1.381(5) .
C3 C17 1.482(4) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.503(5) .
C4 C23 1.481(5) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5 C6 1.395(4) .
C5 C10 1.394(4) .
C5S C6S 1.390(11) .
C5S C7S 0.688(8) .
C5S C8S 1.728(14) .
C6 H6 0.9500 .
C6 C7 1.385(4) .
C6S O2S 1.573(8) 2_667
C6S C7S 1.169(10) .
C6S C8S 1.200(12) 2_667
C7 H7 0.9500 .
C7 C8 1.384(4) .
C7S O2S 1.703(10) 2_667
C7S C7S 1.875(16) 2_667
C7S C8S 1.483(14) 2_667
C7S C8S 1.464(13) .
C8 C9 1.373(5) .
C8S C6S 1.200(12) 2_667
C8S C7S 1.483(14) 2_667
C9 H9 0.9500 .
C9 C10 1.393(4) .
C10 H10 0.9500 .
C11 C12 1.400(4) .
C11 C16 1.394(4) .
C12 H12 0.9500 .
C12 C13 1.385(5) .
C13 H13 0.9500 .
C13 C14 1.378(5) .
C14 C15 1.380(5) .
C15 H15 0.9500 .
C15 C16 1.385(4) .
C16 H16 0.9500 .
C17 C18 1.396(5) .
C17 C22 1.401(5) .
C18 H18 0.9500 .
C18 C19 1.383(5) .
C19 H19 0.9500 .
C19 C20 1.377(5) .
C20 C21 1.375(5) .
C21 H21 0.9500 .
C21 C22 1.386(5) .
C22 H22 0.9500 .
C23 C24 1.400(4) .
C23 C28 1.399(5) .
C24 H24 0.9500 .
C24 C25 1.385(5) .
C25 H25 0.9500 .
C25 C26 1.383(5) .
C26 C27 1.388(5) .
C27 H27 0.9500 .
C27 C28 1.383(5) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.525(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.524(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.505(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.520(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.527(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.517(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.523(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.532(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.519(5) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.527(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.513(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.519(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 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
Br1 C8 C9 C10 -179.4(2) . .
Br2 C14 C15 C16 -179.6(2) . .
Br3 C20 C21 C22 177.9(2) . .
Br4 C26 C27 C28 -179.5(2) . .
Co1 S1 C1 C2 0.7(3) . .
Co1 S1 C1 C5 -178.44(19) . .
Co1 S2 C2 C1 1.2(3) . .
Co1 S2 C2 C11 -175.86(19) . .
Co2 S3 C3 C4 4.9(3) . .
Co2 S3 C3 C17 -169.17(19) . .
Co2 S4 C4 C3 1.8(3) . .
Co2 S4 C4 C23 -175.9(2) . .
S1 Co1 S1 C1 -78(10) 2_656 .
S1 Co1 S2 C2 -0.59(10) . .
S1 Co1 S2 C2 179.40(10) 2_656 .
S1 C1 C2 S2 -1.2(3) . .
S1 C1 C2 C11 175.5(2) . .
S1 C1 C5 C6 -52.4(3) . .
S1 C1 C5 C10 125.6(3) . .
S2 Co1 S1 C1 0.07(10) . .
S2 Co1 S1 C1 -179.93(10) 2_656 .
S2 Co1 S2 C2 178(15) 2_656 .
S2 C2 C11 C12 134.2(2) . .
S2 C2 C11 C16 -42.9(3) . .
S3 Co2 S3 C3 101(11) 2_677 .
S3 Co2 S4 C4 0.99(11) . .
S3 Co2 S4 C4 -179.01(11) 2_677 .
S3 C3 C4 S4 -4.5(3) . .
S3 C3 C4 C23 173.0(2) . .
S3 C3 C17 C18 -39.1(4) . .
S3 C3 C17 C22 134.6(3) . .
S4 Co2 S3 C3 177.13(10) 2_677 .
S4 Co2 S3 C3 -2.87(10) . .
S4 Co2 S4 C4 31(66) 2_677 .
S4 C4 C23 C24 134.8(3) . .
S4 C4 C23 C28 -44.7(4) . .
O1S C1S C2S C3S -31.2(4) . .
O2S C5S C6S O2S 38.8(8) . 2_667
O2S C5S C6S C7S 44.2(11) . .
O2S C5S C6S C8S 26.2(10) . 2_667
O2S C5S C7S O2S -124(3) . 2_667
O2S C5S C7S C6S -135.7(9) . .
O2S C5S C7S C7S -28.6(17) . 2_667
O2S C5S C7S C8S -113(2) . 2_667
O2S C5S C7S C8S 10.7(7) . .
O2S C5S C8S C6S -129(4) . 2_667
O2S C5S C8S C7S -108(2) . 2_667
O2S C5S C8S C7S -139(3) . .
O2S C6S C7S O2S 88.0(10) 2_667 .
O2S C6S C7S C5S 174.6(13) 2_667 .
O2S C6S C7S C7S 33.0(6) 2_667 2_667
O2S C6S C7S C8S 12.3(7) 2_667 2_667
O2S C6S C7S C8S 61.6(13) 2_667 .
O2S C7S C8S C5S 163.0(14) 2_667 .
O2S C7S C8S C5S 35(2) . .
O2S C7S C8S C6S -10.2(12) 2_667 2_667
O2S C7S C8S C6S -138(3) . 2_667
O2S C7S C8S C7S -113(2) . 2_667
O2S C7S C8S C7S 14.7(5) 2_667 2_667
N1 C29 C30 C31 173.5(3) . .
N1 C33 C34 C35 -167.2(3) . .
N1 C37 C38 C39 -154.4(3) . .
N1 C41 C42 C43 -162.0(3) . .
C1 C2 C11 C12 -42.6(4) . .
C1 C2 C11 C16 140.3(3) . .
C1 C5 C6 C7 178.1(3) . .
C1 C5 C10 C9 -177.4(3) . .
C1S O1S C4S C3S 7.9(4) . .
C1S C2S C3S C4S 34.8(4) . .
C2 C1 C5 C6 128.5(3) . .
C2 C1 C5 C10 -53.5(4) . .
C2 C11 C12 C13 -177.2(3) . .
C2 C11 C16 C15 177.3(3) . .
C2S C3S C4S O1S -27.1(4) . .
C3 C4 C23 C24 -42.6(4) . .
C3 C4 C23 C28 137.8(3) . .
C3 C17 C18 C19 172.6(3) . .
C3 C17 C22 C21 -172.7(3) . .
C4 C3 C17 C18 147.5(3) . .
C4 C3 C17 C22 -38.9(5) . .
C4 C23 C24 C25 179.1(3) . .
C4 C23 C28 C27 -177.3(3) . .
C4S O1S C1S C2S 14.9(4) . .
C5 C1 C2 S2 177.8(2) . .
C5 C1 C2 C11 -5.5(5) . .
C5 C6 C7 C8 -0.2(5) . .
C5S O2S C7S O2S 159.2(14) . 2_667
C5S O2S C7S C6S 89.8(14) . .
C5S O2S C7S C7S 159.2(14) . 2_667
C5S O2S C7S C8S -145(2) . .
C5S O2S C7S C8S 143.3(15) . 2_667
C5S C6S C7S O2S -86.6(14) . .
C5S C6S C7S O2S -174.6(13) . 2_667
C5S C6S C7S C7S -141.6(16) . 2_667
C5S C6S C7S C8S -113.0(19) . .
C5S C6S C7S C8S -162.3(15) . 2_667
C5S C7S C8S C6S -173.2(15) . 2_667
C5S C7S C8S C7S -148.4(15) . 2_667
C6 C5 C10 C9 0.6(4) . .
C6 C7 C8 Br1 179.9(2) . .
C6 C7 C8 C9 -0.2(5) . .
C6S O2S C5S C6S -50.1(11) 2_667 .
C6S O2S C5S C7S -11.1(14) 2_667 .
C6S O2S C5S C8S 24.6(19) 2_667 .
C6S O2S C7S O2S -29.7(6) 2_667 2_667
C6S O2S C7S C5S 171.1(11) 2_667 .
C6S O2S C7S C6S -99.1(10) 2_667 .
C6S O2S C7S C7S -29.7(6) 2_667 2_667
C6S O2S C7S C8S 25.9(19) 2_667 .
C6S O2S C7S C8S -45.6(8) 2_667 2_667
C6S C5S C7S O2S 135.7(9) . .
C6S C5S C7S O2S 12(3) . 2_667
C6S C5S C7S C7S 107(2) . 2_667
C6S C5S C7S C8S 146.4(11) . .
C6S C5S C7S C8S 22.9(18) . 2_667
C6S C5S C8S C6S -19(2) . 2_667
C6S C5S C8S C7S -28.9(11) . .
C6S C5S C8S C7S 2.4(10) . 2_667
C6S C7S C8S C5S 110.8(19) . .
C6S C7S C8S C6S -62.5(18) . 2_667
C6S C7S C8S C7S -37.6(12) . 2_667
C7 C8 C9 C10 0.7(5) . .
C7S O2S C5S C6S -39.0(10) . .
C7S O2S C5S C6S -19.0(7) 2_667 .
C7S O2S C5S C7S 19.9(13) 2_667 .
C7S O2S C5S C8S 56(2) 2_667 .
C7S O2S C5S C8S 36(2) . .
C7S O2S C7S O2S -0.003(1) 2_667 2_667
C7S O2S C7S C5S -159.2(14) 2_667 .
C7S O2S C7S C6S -69.4(10) 2_667 .
C7S O2S C7S C8S -15.9(5) 2_667 2_667
C7S O2S C7S C8S 56(2) 2_667 .
C7S C5S C6S O2S -5.4(13) . 2_667
C7S C5S C6S C8S -18.0(15) . 2_667
C7S C5S C8S C6S 10(2) . 2_667
C7S C5S C8S C7S 31.4(16) . 2_667
C7S C7S C8S C5S 148.4(15) 2_667 .
C7S C7S C8S C6S -24.9(9) 2_667 2_667
C8 C9 C10 C5 -0.9(5) . .
C8S C5S C6S O2S 23.3(8) . 2_667
C8S C5S C6S C7S 28.7(10) . .
C8S C5S C6S C8S 10.7(12) . 2_667
C8S C5S C7S O2S -10.7(7) . .
C8S C5S C7S O2S -135(3) . 2_667
C8S C5S C7S C6S -146.4(11) . .
C8S C5S C7S C7S -39.3(17) . 2_667
C8S C5S C7S C8S -124(2) . 2_667
C8S C6S C7S O2S 75.7(12) 2_667 .
C8S C6S C7S O2S -12.3(7) 2_667 2_667
C8S C6S C7S C5S 162.3(15) 2_667 .
C8S C6S C7S C7S 20.7(8) 2_667 2_667
C8S C6S C7S C8S 49.3(15) 2_667 .
C8S C7S C8S C5S 148.4(15) 2_667 .
C8S C7S C8S C6S -24.9(9) 2_667 2_667
C8S C7S C8S C7S -0.002(1) 2_667 2_667
C10 C5 C6 C7 0.0(5) . .
C11 C12 C13 C14 -0.1(4) . .
C12 C11 C16 C15 0.1(4) . .
C12 C13 C14 Br2 179.6(2) . .
C12 C13 C14 C15 0.3(5) . .
C13 C14 C15 C16 -0.3(5) . .
C14 C15 C16 C11 0.1(4) . .
C16 C11 C12 C13 -0.1(4) . .
C17 C3 C4 S4 168.8(2) . .
C17 C3 C4 C23 -13.8(5) . .
C17 C18 C19 C20 0.0(5) . .
C18 C17 C22 C21 1.2(5) . .
C18 C19 C20 Br3 -177.9(2) . .
C18 C19 C20 C21 1.2(5) . .
C19 C20 C21 C22 -1.2(5) . .
C20 C21 C22 C17 0.0(5) . .
C22 C17 C18 C19 -1.2(5) . .
C23 C24 C25 C26 -0.9(5) . .
C24 C23 C28 C27 3.1(4) . .
C24 C25 C26 Br4 -178.7(2) . .
C24 C25 C26 C27 1.4(5) . .
C25 C26 C27 C28 0.3(5) . .
C26 C27 C28 C23 -2.6(5) . .
C28 C23 C24 C25 -1.4(4) . .
C29 N1 C33 C34 66.2(3) . .
C29 N1 C37 C38 -172.6(3) . .
C29 N1 C41 C42 -48.3(3) . .
C29 C30 C31 C32 -72.3(4) . .
C33 N1 C29 C30 59.6(3) . .
C33 N1 C37 C38 -51.9(4) . .
C33 N1 C41 C42 -169.4(3) . .
C33 C34 C35 C36 -168.5(3) . .
C37 N1 C29 C30 -179.6(3) . .
C37 N1 C33 C34 -52.1(3) . .
C37 N1 C41 C42 69.5(3) . .
C37 C38 C39 C40 74.6(4) . .
C41 N1 C29 C30 -59.7(3) . .
C41 N1 C33 C34 -172.8(3) . .
C41 N1 C37 C38 67.2(3) . .
C41 C42 C43 C44 -172.6(3) . .
