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#$Date: 2020-10-04 05:56:10 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517435.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_4517435
loop_
_publ_author_name
'Kabes, Connor Q.'
'Maximuck, William J.'
'Ghosh, Subrata K.'
'Kumar, Anil'
'Bhuvanesh, Nattamai'
'Gladysz, John A.'
_publ_section_title
;
 Chiral Tricationic Tris(1,2-diphenylethylenediamine) Cobalt(III) Hydrogen
 Bond Donor Catalysts with Defined Carbon/Metal Configurations;
 Matched/Mismatched Effects upon Enantioselectivities with Enantiomeric
 Chiral Counter Anions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3249
_journal_page_last               3263
_journal_paper_doi               10.1021/acscatal.9b05496
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety
'2(C10 H14 Br O4 S), C42 H48 Co N6, C32 H12 B F24'
_chemical_formula_sum            'C94 H88 B Br2 Co F24 N6 O8 S2'
_chemical_formula_weight         2179.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4403(12)
_cell_length_b                   25.0680(17)
_cell_length_c                   25.5947(17)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      25.357
_cell_measurement_theta_min      2.414
_cell_volume                     11831.4(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.8857
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            10970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.202
_diffrn_reflns_theta_max         25.202
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1155 before and 0.0914 after correction. The Ratio of minimum to maximum transmission is 0.8196. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 3196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     1388
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0572
_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)+(0.1095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8429
_reflns_number_total             10970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05496_si_002.cif
_cod_data_source_block           aka93
_cod_depositor_comments          'Adding full bibliography for 4517435.cif.'
_cod_database_code               4517435
_shelx_shelxl_version_number     2018/3
_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   0.983
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2D) = Uanis(C3D)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M, F1M, F2M, F3M, F4M, F5M, F6M} sigma
for 1-2: 0.005, 1-3: 0.04
as
{C9M, C10M, C11M, C12M, C13M, C14M, C15M, C16M, F7M, F8M, F9M, F10M, F11M, F12M}
{C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M, F1M, F2M, F3M, F4M, F5M, F6M} sigma
for 1-2: 0.005, 1-3: 0.04
as
{C17M, C18M, C19M, C20M, C21M, C22M, C23M, C24M, F13M, F14M, F15M, F16M, F17M,
F18M}
{C1M, C2M, C3M, C4M, C5M, C6M, C7M, C8M, F1M, F2M, F3M, F4M, F5M, F6M} sigma
for 1-2: 0.005, 1-3: 0.04
as
{C25M, C26M, C27M, C28M, C29M, C30M, C31M, C32M, F19M, F20M, F21M, F22M, F23M,
F24M}
5.a Ternary CH refined with riding coordinates:
 C2C(H2C), C3C(H3C), C2D(H2D), C3D(H3D), C1(H1), C8(H8), C15(H15), C22(H22),
 C29(H29), C36(H36)
5.b Secondary CH2 refined with riding coordinates:
 C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C6D(H6DA,H6DB), C7D(H7DA,
 H7DB), C9D(H9DA,H9DB), N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B),
 N5(H5A,H5B), N6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C2M(H2M),
  C4M(H4M), C6M(H6M), C10M(H10M), C12M(H12M), C14M(H14M), C18M(H18M),
 C20M(H20M), C22M(H22M), C26M(H26M), C28M(H28M), C30M(H30M)
5.d Idealised Me refined as rotating group:
 C9C(H9CA,H9CB,H9CC), C10C(H10A,H10B,H10C), C8D(H8DA,H8DB,H8DC), C10D(H10D,
 H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1C Br -0.11970(9) 0.76354(8) 0.51651(8) 0.0912(7) Uani 1 1 d . U . . .
S1C S 0.18491(16) 0.66020(12) 0.50417(11) 0.0416(8) Uani 1 1 d . U . . .
O1C O -0.0437(4) 0.8064(3) 0.6210(3) 0.059(2) Uani 1 1 d . U . . .
O2C O 0.2333(4) 0.6166(3) 0.5186(3) 0.049(2) Uani 1 1 d . U . . .
O3C O 0.2239(4) 0.7048(3) 0.4784(3) 0.048(2) Uani 1 1 d . U . . .
O4C O 0.1250(4) 0.6428(3) 0.4716(3) 0.0383(19) Uani 1 1 d . U . . .
C1C C 0.0926(6) 0.7291(5) 0.5591(4) 0.038(3) Uani 1 1 d . U . . .
C2C C 0.0269(7) 0.7184(5) 0.5261(5) 0.059(3) Uani 1 1 d . U . . .
H2C H 0.038438 0.713142 0.488237 0.071 Uiso 1 1 calc R . . . .
C3C C -0.0182(7) 0.7665(6) 0.5363(5) 0.064(4) Uani 1 1 d . U . . .
H3C H 0.004395 0.797298 0.517582 0.077 Uiso 1 1 calc R . . . .
C4C C -0.0088(6) 0.7754(5) 0.5935(5) 0.043(3) Uani 1 1 d . U . . .
C5C C 0.0484(7) 0.7371(6) 0.6114(5) 0.068(4) Uani 1 1 d . U . . .
C6C C -0.0039(8) 0.6714(7) 0.5507(7) 0.090(5) Uani 1 1 d . U . . .
H6CA H 0.023684 0.639222 0.540375 0.108 Uiso 1 1 calc R . . . .
H6CB H -0.054984 0.666768 0.539794 0.108 Uiso 1 1 calc R . . . .
C7C C 0.0003(9) 0.6791(7) 0.6073(7) 0.103(5) Uani 1 1 d . U . . .
H7CA H 0.026168 0.649296 0.624530 0.124 Uiso 1 1 calc R . . . .
H7CB H -0.048517 0.682907 0.623007 0.124 Uiso 1 1 calc R . . . .
C8C C 0.1468(6) 0.6853(5) 0.5639(4) 0.042(3) Uani 1 1 d . U . . .
H8CA H 0.123589 0.655169 0.582466 0.050 Uiso 1 1 calc R . . . .
H8CB H 0.187106 0.698175 0.586149 0.050 Uiso 1 1 calc R . . . .
C9C C 0.1334(8) 0.7801(5) 0.5462(7) 0.080(5) Uani 1 1 d . U . . .
H9CA H 0.137057 0.783977 0.508215 0.120 Uiso 1 1 calc GR . . . .
H9CB H 0.182134 0.778467 0.561371 0.120 Uiso 1 1 calc GR . . . .
H9CC H 0.107257 0.810737 0.560766 0.120 Uiso 1 1 calc GR . . . .
C10C C 0.0843(11) 0.7477(8) 0.6606(6) 0.131(8) Uani 1 1 d . U . . .
H10A H 0.117313 0.718218 0.668766 0.196 Uiso 1 1 calc GR . . . .
H10B H 0.047934 0.750959 0.688326 0.196 Uiso 1 1 calc GR . . . .
H10C H 0.111871 0.780964 0.657930 0.196 Uiso 1 1 calc GR . . . .
Br1D Br 0.18683(12) 0.63825(8) 0.00875(7) 0.1014(8) Uani 1 1 d . U . . .
S1D S 0.32063(16) 0.54814(12) 0.21897(11) 0.0389(8) Uani 1 1 d . U . . .
O1D O 0.2644(4) 0.5264(3) -0.0223(3) 0.050(2) Uani 1 1 d . U . . .
O2D O 0.3830(4) 0.5519(3) 0.2523(3) 0.049(2) Uani 1 1 d . U . . .
O3D O 0.2740(4) 0.5054(3) 0.2335(3) 0.041(2) Uani 1 1 d . U . . .
O4D O 0.2813(3) 0.5996(3) 0.2162(2) 0.0366(18) Uani 1 1 d . U . . .
C1D C 0.2998(6) 0.5375(5) 0.1115(4) 0.039(3) Uani 1 1 d . U . . .
C2D C 0.2596(6) 0.5910(5) 0.1009(4) 0.048(2) Uani 1 1 d . U . . .
H2D H 0.227477 0.602995 0.130129 0.057 Uiso 1 1 calc R . . . .
C3D C 0.2199(7) 0.5802(5) 0.0498(4) 0.048(2) Uani 1 1 d . U . . .
H3D H 0.176611 0.557861 0.058331 0.057 Uiso 1 1 calc R . . . .
C4D C 0.2753(6) 0.5433(5) 0.0216(5) 0.045(3) Uani 1 1 d . U . . .
C5D C 0.3384(6) 0.5370(5) 0.0560(4) 0.044(3) Uani 1 1 d . U . . .
C6D C 0.3234(7) 0.6292(5) 0.0888(5) 0.063(3) Uani 1 1 d . U . . .
H6DA H 0.347682 0.641230 0.121253 0.076 Uiso 1 1 calc R . . . .
H6DB H 0.307066 0.660651 0.068701 0.076 Uiso 1 1 calc R . . . .
C7D C 0.3740(8) 0.5929(5) 0.0557(5) 0.068(4) Uani 1 1 d . U . . .
H7DA H 0.377984 0.606679 0.019573 0.081 Uiso 1 1 calc R . . . .
H7DB H 0.423074 0.591434 0.071289 0.081 Uiso 1 1 calc R . . . .
C8D C 0.2499(7) 0.4882(5) 0.1171(4) 0.056(3) Uani 1 1 d . U . . .
H8DA H 0.219442 0.492308 0.148189 0.083 Uiso 1 1 calc GR . . . .
H8DB H 0.279697 0.456019 0.120591 0.083 Uiso 1 1 calc GR . . . .
H8DC H 0.219100 0.485100 0.086063 0.083 Uiso 1 1 calc GR . . . .
C9D C 0.3541(5) 0.5365(4) 0.1547(4) 0.030(3) Uani 1 1 d . U . . .
H9DA H 0.391515 0.563740 0.147076 0.036 Uiso 1 1 calc R . . . .
H9DB H 0.378360 0.501303 0.154345 0.036 Uiso 1 1 calc R . . . .
C10D C 0.3868(6) 0.4899(5) 0.0434(4) 0.046(3) Uani 1 1 d . U . . .
H10D H 0.428868 0.490034 0.066777 0.069 Uiso 1 1 calc GR . . . .
H10E H 0.403292 0.492500 0.007077 0.069 Uiso 1 1 calc GR . . . .
H10F H 0.359537 0.456687 0.048130 0.069 Uiso 1 1 calc GR . . . .
Co1 Co 0.25724(7) 0.60124(5) 0.36347(5) 0.0255(4) Uani 1 1 d . U . . .
N1 N 0.1919(4) 0.5782(3) 0.3061(3) 0.028(2) Uani 1 1 d . U . . .
H1A H 0.186042 0.605516 0.283055 0.034 Uiso 1 1 calc R . . . .
H1B H 0.212561 0.550407 0.288632 0.034 Uiso 1 1 calc R . . . .
N2 N 0.1873(4) 0.5611(3) 0.4074(3) 0.027(2) Uani 1 1 d . U . . .
H2A H 0.212027 0.538586 0.428869 0.032 Uiso 1 1 calc R . . . .
H2B H 0.162194 0.584445 0.427841 0.032 Uiso 1 1 calc R . . . .
N3 N 0.3194(4) 0.5386(3) 0.3549(3) 0.0245(19) Uani 1 1 d . U . . .
H3A H 0.291044 0.509405 0.349400 0.029 Uiso 1 1 calc R . . . .
H3B H 0.347655 0.543139 0.326060 0.029 Uiso 1 1 calc R . . . .
N4 N 0.3218(4) 0.6166(3) 0.4232(3) 0.026(2) Uani 1 1 d . U . . .
H4A H 0.334003 0.651796 0.423068 0.031 Uiso 1 1 calc R . . . .
H4B H 0.298054 0.609597 0.453641 0.031 Uiso 1 1 calc R . . . .
N5 N 0.3191(4) 0.6453(3) 0.3171(3) 0.030(2) Uani 1 1 d . U . . .
H5A H 0.366455 0.640850 0.326185 0.036 Uiso 1 1 calc R . . . .
H5B H 0.313746 0.634102 0.283510 0.036 Uiso 1 1 calc R . . . .
N6 N 0.2017(4) 0.6686(3) 0.3717(3) 0.032(2) Uani 1 1 d . U . . .
H6A H 0.153457 0.661024 0.371755 0.039 Uiso 1 1 calc R . . . .
H6B H 0.212906 0.683550 0.403079 0.039 Uiso 1 1 calc R . . . .
C1 C 0.1207(5) 0.5618(4) 0.3263(4) 0.023(2) Uani 1 1 d . U . . .
H1 H 0.094788 0.594919 0.337350 0.028 Uiso 1 1 calc R . . . .
C2 C 0.0728(5) 0.5336(4) 0.2882(4) 0.032(3) Uani 1 1 d . U . . .
C3 C 0.0028(7) 0.5486(6) 0.2802(6) 0.079(5) Uani 1 1 d . U . . .
H3 H -0.015521 0.578606 0.298636 0.095 Uiso 1 1 calc R . . . .
C4 C -0.0424(8) 0.5220(6) 0.2463(6) 0.080(5) Uani 1 1 d . U . . .
H4 H -0.091246 0.533185 0.241595 0.096 Uiso 1 1 calc R . . . .
C5 C -0.0155(8) 0.4791(6) 0.2195(6) 0.068(4) Uani 1 1 d . U . . .
H5 H -0.046175 0.459814 0.196449 0.082 Uiso 1 1 calc R . . . .
C6 C 0.0511(8) 0.4646(6) 0.2252(5) 0.070(4) Uani 1 1 d . U . . .
H6 H 0.069246 0.435265 0.205757 0.083 Uiso 1 1 calc R . . . .
C7 C 0.0970(6) 0.4919(5) 0.2599(5) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.146002 0.480684 0.263513 0.059 Uiso 1 1 calc R . . . .
C8 C 0.1350(5) 0.5296(4) 0.3748(4) 0.024(2) Uani 1 1 d . U . . .
H8 H 0.160306 0.496176 0.363786 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0669(6) 0.5134(5) 0.4024(4) 0.036(3) Uani 1 1 d . U . . .
C10 C 0.0203(6) 0.5516(5) 0.4218(4) 0.046(3) Uani 1 1 d . U . . .
H10 H 0.032724 0.588263 0.418792 0.055 Uiso 1 1 calc R . . . .
C11 C -0.0446(7) 0.5374(7) 0.4457(5) 0.069(4) Uani 1 1 d . U . . .
H11 H -0.076002 0.563814 0.459681 0.083 Uiso 1 1 calc R . . . .
C12 C -0.0619(8) 0.4857(8) 0.4486(8) 0.105(6) Uani 1 1 d . U . . .
H12 H -0.107000 0.475963 0.463800 0.127 Uiso 1 1 calc R . . . .
C13 C -0.0168(9) 0.4461(7) 0.4303(7) 0.097(6) Uani 1 1 d . U . . .
H13 H -0.029717 0.409514 0.433531 0.116 Uiso 1 1 calc R . . . .
C14 C 0.0493(7) 0.4613(6) 0.4067(6) 0.072(4) Uani 1 1 d . U . . .
H14 H 0.081518 0.434813 0.393859 0.086 Uiso 1 1 calc R . . . .
C15 C 0.3677(5) 0.5284(4) 0.4015(4) 0.030(3) Uani 1 1 d . U . . .
H15 H 0.338437 0.510542 0.429408 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4337(6) 0.4943(4) 0.3897(5) 0.037(3) Uani 1 1 d . U . . .
C17 C 0.4439(6) 0.4497(5) 0.4179(5) 0.057(4) Uani 1 1 d . U . . .
H17 H 0.408505 0.438870 0.442703 0.068 Uiso 1 1 calc R . . . .
C18 C 0.5090(8) 0.4183(6) 0.4103(7) 0.085(5) Uani 1 1 d . U . . .
H18 H 0.517479 0.386909 0.430180 0.101 Uiso 1 1 calc R . . . .
C19 C 0.5577(8) 0.4351(6) 0.3739(7) 0.078(4) Uani 1 1 d . U . . .
H19 H 0.600797 0.415119 0.368451 0.094 Uiso 1 1 calc R . . . .
C20 C 0.5456(7) 0.4806(6) 0.3446(6) 0.073(4) Uani 1 1 d . U . . .
H20 H 0.580299 0.491153 0.319188 0.087 Uiso 1 1 calc R . . . .
C21 C 0.4844(6) 0.5106(6) 0.3518(5) 0.059(4) Uani 1 1 d . U . . .
H21 H 0.476268 0.541754 0.331503 0.071 Uiso 1 1 calc R . . . .
C22 C 0.3886(5) 0.5835(4) 0.4202(4) 0.028(2) Uani 1 1 d . U . . .
H22 H 0.420898 0.599716 0.393122 0.033 Uiso 1 1 calc R . . . .
C23 C 0.4307(6) 0.5816(5) 0.4711(4) 0.039(3) Uani 1 1 d . U . . .
C24 C 0.3943(6) 0.5674(5) 0.5178(5) 0.053(3) Uani 1 1 d . U . . .
H24 H 0.343427 0.561541 0.517669 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4338(7) 0.5621(6) 0.5641(5) 0.067(4) Uani 1 1 d . U . . .
H25 H 0.408865 0.554720 0.595734 0.080 Uiso 1 1 calc R . . . .
C26 C 0.5077(7) 0.5673(6) 0.5646(5) 0.070(4) Uani 1 1 d . U . . .
H26 H 0.534163 0.561769 0.595974 0.084 Uiso 1 1 calc R . . . .
C27 C 0.5435(7) 0.5809(6) 0.5185(5) 0.075(5) Uani 1 1 d . U . . .
H27 H 0.594332 0.586933 0.519118 0.090 Uiso 1 1 calc R . . . .
C28 C 0.5059(6) 0.5856(5) 0.4719(4) 0.047(3) Uani 1 1 d . U . . .
H28 H 0.531640 0.591685 0.440334 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2999(5) 0.7036(4) 0.3206(4) 0.027(2) Uani 1 1 d . U . . .
H29 H 0.324049 0.718181 0.352526 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3268(6) 0.7356(5) 0.2747(5) 0.050(3) Uani 1 1 d . U . . .
C31 C 0.3671(10) 0.7820(8) 0.2833(8) 0.136(9) Uani 1 1 d . U . . .
H31 H 0.376622 0.794285 0.317764 0.164 Uiso 1 1 calc R . . . .
C32 C 0.3949(12) 0.8119(9) 0.2366(11) 0.148(10) Uani 1 1 d . U . . .
H32 H 0.421869 0.844059 0.239758 0.178 Uiso 1 1 calc R . . . .
C33 C 0.3791(14) 0.7902(13) 0.1898(12) 0.158(10) Uani 1 1 d . U . . .
H33 H 0.402742 0.803804 0.159603 0.189 Uiso 1 1 calc R . . . .
C34 C 0.3349(14) 0.7530(7) 0.1842(7) 0.120(7) Uani 1 1 d . U . . .
H34 H 0.317589 0.745140 0.150138 0.144 Uiso 1 1 calc R . . . .
C35 C 0.3108(13) 0.7239(6) 0.2241(6) 0.119(7) Uani 1 1 d . U . . .
H35 H 0.281371 0.693645 0.216986 0.143 Uiso 1 1 calc R . . . .
C36 C 0.2174(5) 0.7080(4) 0.3291(5) 0.038(3) Uani 1 1 d . U . . .
H36 H 0.192966 0.695081 0.296560 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1924(7) 0.7628(5) 0.3389(5) 0.054(3) Uani 1 1 d . U . . .
C38 C 0.2154(8) 0.7897(6) 0.3849(6) 0.073(4) Uani 1 1 d . U . . .
H38 H 0.243456 0.771333 0.410341 0.087 Uiso 1 1 calc R . . . .
C39 C 0.1962(9) 0.8450(6) 0.3929(6) 0.084(5) Uani 1 1 d . U . . .
H39 H 0.211585 0.863656 0.423279 0.101 Uiso 1 1 calc R . . . .
C40 C 0.1563(10) 0.8692(7) 0.3564(8) 0.095(5) Uani 1 1 d . U . . .
H40 H 0.144942 0.905881 0.360457 0.114 Uiso 1 1 calc R . . . .
C41 C 0.1316(11) 0.8430(7) 0.3138(8) 0.114(7) Uani 1 1 d . U . . .
H41 H 0.099713 0.860649 0.290366 0.137 Uiso 1 1 calc R . . . .
C42 C 0.1531(7) 0.7887(6) 0.3035(6) 0.070(4) Uani 1 1 d . U . . .
H42 H 0.139285 0.771726 0.271894 0.084 Uiso 1 1 calc R . . . .
B1M B 0.7917(8) 0.6560(6) 0.2461(7) 0.059(4) Uani 1 1 d . U . . .
C1M C 0.8266(6) 0.7047(4) 0.2811(5) 0.053(3) Uani 1 1 d D U . . .
C2M C 0.8871(5) 0.6948(4) 0.3131(5) 0.053(3) Uani 1 1 d D U . . .
H2M H 0.906357 0.659691 0.314177 0.064 Uiso 1 1 calc R . . . .
C3M C 0.9189(6) 0.7329(4) 0.3423(5) 0.052(3) Uani 1 1 d D U . . .
C4M C 0.8902(6) 0.7834(4) 0.3458(5) 0.055(3) Uani 1 1 d D U . . .
H4M H 0.911478 0.809698 0.367713 0.066 Uiso 1 1 calc R . . . .
C5M C 0.8283(6) 0.7949(4) 0.3157(4) 0.050(3) Uani 1 1 d D U . . .
C6M C 0.7995(6) 0.7566(4) 0.2833(5) 0.051(3) Uani 1 1 d D U . . .
H6M H 0.759633 0.765892 0.261557 0.062 Uiso 1 1 calc R . . . .
C7M C 0.9784(6) 0.7167(5) 0.3739(5) 0.071(4) Uani 1 1 d D U . . .
C8M C 0.7978(6) 0.8476(5) 0.3155(5) 0.063(3) Uani 1 1 d D U . . .
F1M F 1.0318(4) 0.6919(3) 0.3483(4) 0.094(3) Uani 1 1 d D U . . .
F2M F 0.9640(4) 0.6826(3) 0.4120(3) 0.090(3) Uani 1 1 d D U . . .
F3M F 1.0136(4) 0.7573(3) 0.3994(3) 0.080(2) Uani 1 1 d D U . . .
F4M F 0.8260(5) 0.8817(4) 0.3501(5) 0.135(4) Uani 1 1 d D U . . .
F5M F 0.8058(5) 0.8742(3) 0.2705(4) 0.104(3) Uani 1 1 d D U . . .
F6M F 0.7253(4) 0.8504(3) 0.3232(3) 0.075(2) Uani 1 1 d D U . . .
C9M C 0.7776(6) 0.6050(4) 0.2836(4) 0.048(3) Uani 1 1 d D U . . .
C10M C 0.7699(8) 0.5526(4) 0.2649(5) 0.072(4) Uani 1 1 d D U . . .
H10M H 0.773107 0.547631 0.228130 0.087 Uiso 1 1 calc R . . . .
C11M C 0.7585(7) 0.5088(4) 0.2941(5) 0.072(4) Uani 1 1 d D U . . .
C12M C 0.7504(7) 0.5146(5) 0.3471(5) 0.079(4) Uani 1 1 d D U . . .
H12M H 0.742865 0.484351 0.368837 0.095 Uiso 1 1 calc R . . . .
C13M C 0.7534(6) 0.5660(4) 0.3685(4) 0.057(3) Uani 1 1 d D U . . .
C14M C 0.7644(6) 0.6095(5) 0.3370(4) 0.054(3) Uani 1 1 d D U . . .
H14M H 0.762906 0.644060 0.352137 0.065 Uiso 1 1 calc R . . . .
C15M C 0.7618(10) 0.4562(5) 0.2742(7) 0.159(8) Uani 1 1 d D U . . .
C16M C 0.7423(7) 0.5749(5) 0.4234(5) 0.090(4) Uani 1 1 d D U . . .
F7M F 0.7768(10) 0.4497(5) 0.2237(6) 0.207(7) Uani 1 1 d D U . . .
F8M F 0.7092(9) 0.4238(5) 0.2881(9) 0.247(10) Uani 1 1 d D U . . .
F9M F 0.8208(10) 0.4257(6) 0.2883(9) 0.256(9) Uani 1 1 d D U . . .
F10M F 0.7838(5) 0.6128(5) 0.4453(3) 0.116(3) Uani 1 1 d D U . . .
F11M F 0.7549(7) 0.5325(4) 0.4538(4) 0.135(4) Uani 1 1 d D U . . .
F12M F 0.6749(5) 0.5925(4) 0.4349(4) 0.112(3) Uani 1 1 d D U . . .
C17M C 0.7152(6) 0.6737(4) 0.2191(5) 0.053(3) Uani 1 1 d D U . . .
C18M C 0.6470(5) 0.6516(5) 0.2310(5) 0.055(3) Uani 1 1 d D U . . .
H18M H 0.645598 0.623471 0.255770 0.066 Uiso 1 1 calc R . . . .
C19M C 0.5837(6) 0.6672(5) 0.2100(5) 0.067(4) Uani 1 1 d D U . . .
C20M C 0.5820(7) 0.7104(6) 0.1772(6) 0.099(5) Uani 1 1 d D U . . .
H20M H 0.537232 0.723332 0.163881 0.119 Uiso 1 1 calc R . . . .
C21M C 0.6477(6) 0.7354(6) 0.1637(7) 0.096(5) Uani 1 1 d D U . . .
C22M C 0.7113(6) 0.7166(5) 0.1849(5) 0.067(4) Uani 1 1 d D U . . .
H22M H 0.755165 0.734057 0.175522 0.080 Uiso 1 1 calc R . . . .
C23M C 0.5201(6) 0.6390(5) 0.2241(5) 0.079(4) Uani 1 1 d D U . . .
C24M C 0.6486(9) 0.7805(7) 0.1291(8) 0.185(10) Uani 1 1 d D U . . .
F13M F 0.5264(4) 0.5861(4) 0.2227(5) 0.126(4) Uani 1 1 d D U . . .
F14M F 0.4921(4) 0.6470(4) 0.2706(4) 0.112(3) Uani 1 1 d D U . . .
F15M F 0.4631(5) 0.6461(4) 0.1903(4) 0.115(3) Uani 1 1 d D U . . .
F16M F 0.5854(7) 0.7985(5) 0.1103(7) 0.217(8) Uani 1 1 d D U . . .
F17M F 0.6855(14) 0.7755(9) 0.0844(9) 0.333(14) Uani 1 1 d D U . . .
F18M F 0.6835(12) 0.8238(6) 0.1480(11) 0.316(14) Uani 1 1 d D U . . .
C25M C 0.8513(6) 0.6389(5) 0.1993(5) 0.068(4) Uani 1 1 d D U . . .
C26M C 0.8277(8) 0.6116(5) 0.1543(5) 0.083(4) Uani 1 1 d D U . . .
H26M H 0.777016 0.606846 0.149789 0.099 Uiso 1 1 calc R . . . .
C27M C 0.8721(8) 0.5918(7) 0.1172(6) 0.124(6) Uani 1 1 d D U . . .
C28M C 0.9450(9) 0.6013(8) 0.1229(7) 0.129(7) Uani 1 1 d D U . . .
H28M H 0.977786 0.585215 0.099075 0.155 Uiso 1 1 calc R . . . .
C29M C 0.9728(7) 0.6341(8) 0.1628(6) 0.127(7) Uani 1 1 d D U . . .
C30M C 0.9250(6) 0.6509(6) 0.2005(5) 0.091(5) Uani 1 1 d D U . . .
H30M H 0.942987 0.671734 0.228667 0.109 Uiso 1 1 calc R . . . .
C31M C 0.8463(9) 0.5556(7) 0.0788(6) 0.149(7) Uani 1 1 d D U . . .
C32M C 1.0501(7) 0.6384(7) 0.1691(7) 0.166(9) Uani 1 1 d D U . . .
F19M F 0.7844(10) 0.5723(7) 0.0571(5) 0.207(7) Uani 1 1 d D U . . .
F20M F 0.8324(9) 0.5052(6) 0.0900(6) 0.191(6) Uani 1 1 d D U . . .
F21M F 0.8897(10) 0.5546(7) 0.0349(5) 0.215(7) Uani 1 1 d D U . . .
F22M F 1.0783(8) 0.6702(8) 0.1322(7) 0.230(8) Uani 1 1 d D U . . .
F23M F 1.0878(7) 0.5936(7) 0.1603(8) 0.242(8) Uani 1 1 d D U . . .
F24M F 1.0751(6) 0.6575(7) 0.2152(6) 0.199(7) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -2.3790 3.5380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3080 1.4430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0280 0.0170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1740 0.1930 '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
O2C S1C O3C 112.4(4) . . ?
O2C S1C C8C 106.6(5) . . ?
O3C S1C C8C 107.7(5) . . ?
O4C S1C O2C 112.7(4) . . ?
O4C S1C O3C 109.9(4) . . ?
O4C S1C C8C 107.3(5) . . ?
C2C C1C C5C 94.8(9) . . ?
C2C C1C C9C 115.3(11) . . ?
C8C C1C C2C 117.1(10) . . ?
C8C C1C C5C 111.7(9) . . ?
C8C C1C C9C 107.8(10) . . ?
C9C C1C C5C 109.4(11) . . ?
C1C C2C H2C 113.4 . . ?
C3C C2C C1C 101.9(10) . . ?
C3C C2C H2C 113.4 . . ?
C6C C2C C1C 102.4(12) . . ?
C6C C2C H2C 113.4 . . ?
C6C C2C C3C 111.2(12) . . ?
Br1C C3C H3C 107.9 . . ?
C2C C3C Br1C 117.5(9) . . ?
C2C C3C H3C 107.9 . . ?
C2C C3C C4C 103.2(11) . . ?
C4C C3C Br1C 112.1(8) . . ?
C4C C3C H3C 107.9 . . ?
O1C C4C C3C 126.5(11) . . ?
O1C C4C C5C 126.6(11) . . ?
C3C C4C C5C 106.8(10) . . ?
C1C C5C C7C 96.2(10) . . ?
C4C C5C C1C 100.6(9) . . ?
C4C C5C C7C 99.3(11) . . ?
C10C C5C C1C 121.6(13) . . ?
C10C C5C C4C 118.2(12) . . ?
C10C C5C C7C 116.5(15) . . ?
C2C C6C H6CA 110.2 . . ?
C2C C6C H6CB 110.2 . . ?
C2C C6C C7C 107.6(14) . . ?
H6CA C6C H6CB 108.5 . . ?
C7C C6C H6CA 110.2 . . ?
C7C C6C H6CB 110.2 . . ?
C5C C7C H7CA 111.5 . . ?
C5C C7C H7CB 111.5 . . ?
C6C C7C C5C 101.5(12) . . ?
C6C C7C H7CA 111.5 . . ?
C6C C7C H7CB 111.5 . . ?
H7CA C7C H7CB 109.3 . . ?
S1C C8C H8CA 108.1 . . ?
S1C C8C H8CB 108.1 . . ?
C1C C8C S1C 116.8(8) . . ?
C1C C8C H8CA 108.1 . . ?
C1C C8C H8CB 108.1 . . ?
H8CA C8C H8CB 107.3 . . ?
C1C C9C H9CA 109.5 . . ?
C1C C9C H9CB 109.5 . . ?
C1C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C5C C10C H10A 109.5 . . ?
C5C C10C H10B 109.5 . . ?
C5C C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
O2D S1D O4D 111.3(5) . . ?
O2D S1D C9D 106.4(5) . . ?
O3D S1D O2D 112.3(5) . . ?
O3D S1D O4D 111.8(4) . . ?
O3D S1D C9D 109.2(5) . . ?
O4D S1D C9D 105.5(5) . . ?
C2D C1D C5D 93.7(9) . . ?
C8D C1D C2D 114.9(9) . . ?
C8D C1D C5D 110.1(9) . . ?
C9D C1D C2D 117.5(9) . . ?
C9D C1D C5D 111.2(8) . . ?
C9D C1D C8D 108.5(9) . . ?
C1D C2D H2D 114.4 . . ?
C3D C2D C1D 103.0(8) . . ?
C3D C2D H2D 114.4 . . ?
C3D C2D C6D 107.6(10) . . ?
C6D C2D C1D 101.8(9) . . ?
C6D C2D H2D 114.4 . . ?
Br1D C3D H3D 107.1 . . ?
C2D C3D Br1D 119.6(8) . . ?
C2D C3D H3D 107.1 . . ?
C2D C3D C4D 100.9(9) . . ?
C4D C3D Br1D 114.3(8) . . ?
C4D C3D H3D 107.1 . . ?
O1D C4D C3D 121.9(10) . . ?
O1D C4D C5D 130.3(11) . . ?
C5D C4D C3D 107.8(10) . . ?
C4D C5D C1D 100.5(9) . . ?
C4D C5D C7D 103.6(10) . . ?
C4D C5D C10D 115.0(9) . . ?
C7D C5D C1D 100.8(9) . . ?
C10D C5D C1D 117.4(10) . . ?
C10D C5D C7D 117.0(10) . . ?
C2D C6D H6DA 111.4 . . ?
C2D C6D H6DB 111.4 . . ?
C2D C6D C7D 101.8(10) . . ?
H6DA C6D H6DB 109.3 . . ?
C7D C6D H6DA 111.4 . . ?
C7D C6D H6DB 111.4 . . ?
C5D C7D C6D 105.8(10) . . ?
C5D C7D H7DA 110.6 . . ?
C5D C7D H7DB 110.6 . . ?
C6D C7D H7DA 110.6 . . ?
C6D C7D H7DB 110.6 . . ?
H7DA C7D H7DB 108.7 . . ?
C1D C8D H8DA 109.5 . . ?
C1D C8D H8DB 109.5 . . ?
C1D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
S1D C9D H9DA 108.1 . . ?
S1D C9D H9DB 108.1 . . ?
C1D C9D S1D 116.7(7) . . ?
C1D C9D H9DA 108.1 . . ?
C1D C9D H9DB 108.1 . . ?
H9DA C9D H9DB 107.3 . . ?
C5D C10D H10D 109.5 . . ?
C5D C10D H10E 109.5 . . ?
C5D C10D H10F 109.5 . . ?
H10D C10D H10E 109.5 . . ?
H10D C10D H10F 109.5 . . ?
H10E C10D H10F 109.5 . . ?
N2 Co1 N1 83.0(3) . . ?
N2 Co1 N6 92.0(3) . . ?
N3 Co1 N1 92.2(3) . . ?
N3 Co1 N2 92.2(3) . . ?
N3 Co1 N4 83.7(3) . . ?
N3 Co1 N5 92.5(3) . . ?
N3 Co1 N6 175.1(3) . . ?
N4 Co1 N1 174.2(3) . . ?
N4 Co1 N2 92.9(3) . . ?
N4 Co1 N5 90.5(3) . . ?
N4 Co1 N6 93.6(3) . . ?
N5 Co1 N1 93.9(3) . . ?
N5 Co1 N2 174.5(3) . . ?
N5 Co1 N6 83.5(3) . . ?
N6 Co1 N1 90.8(3) . . ?
Co1 N1 H1A 109.4 . . ?
Co1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C1 N1 Co1 111.3(6) . . ?
C1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
Co1 N2 H2A 109.3 . . ?
Co1 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C8 N2 Co1 111.6(6) . . ?
C8 N2 H2A 109.3 . . ?
C8 N2 H2B 109.3 . . ?
Co1 N3 H3A 109.0 . . ?
Co1 N3 H3B 109.0 . . ?
H3A N3 H3B 107.8 . . ?
C15 N3 Co1 113.0(6) . . ?
C15 N3 H3A 109.0 . . ?
C15 N3 H3B 109.0 . . ?
Co1 N4 H4A 109.6 . . ?
Co1 N4 H4B 109.6 . . ?
H4A N4 H4B 108.1 . . ?
C22 N4 Co1 110.5(6) . . ?
C22 N4 H4A 109.6 . . ?
C22 N4 H4B 109.6 . . ?
Co1 N5 H5A 109.3 . . ?
Co1 N5 H5B 109.3 . . ?
H5A N5 H5B 107.9 . . ?
C29 N5 Co1 111.7(6) . . ?
C29 N5 H5A 109.3 . . ?
C29 N5 H5B 109.3 . . ?
Co1 N6 H6A 109.1 . . ?
Co1 N6 H6B 109.1 . . ?
H6A N6 H6B 107.8 . . ?
C36 N6 Co1 112.6(6) . . ?
C36 N6 H6A 109.1 . . ?
C36 N6 H6B 109.1 . . ?
N1 C1 H1 107.1 . . ?
N1 C1 C2 115.5(8) . . ?
N1 C1 C8 106.6(7) . . ?
C2 C1 H1 107.1 . . ?
C2 C1 C8 112.9(8) . . ?
C8 C1 H1 107.1 . . ?
C3 C2 C1 122.0(10) . . ?
C7 C2 C1 121.4(9) . . ?
C7 C2 C3 116.6(10) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.5(12) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(13) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(13) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(14) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 121.1(11) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N2 C8 C1 106.8(7) . . ?
N2 C8 H8 107.3 . . ?
C1 C8 H8 107.3 . . ?
C9 C8 N2 114.8(8) . . ?
C9 C8 C1 112.9(8) . . ?
C9 C8 H8 107.3 . . ?
C10 C9 C8 120.3(10) . . ?
C14 C9 C8 120.2(11) . . ?
C14 C9 C10 119.5(11) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(12) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(15) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(15) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.1(14) . . ?
C14 C13 H13 121.0 . . ?
C9 C14 C13 120.3(14) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 H15 108.8 . . ?
N3 C15 C16 114.2(8) . . ?
N3 C15 C22 104.3(8) . . ?
C16 C15 H15 108.8 . . ?
C22 C15 H15 108.8 . . ?
C22 C15 C16 111.9(8) . . ?
C17 C16 C15 118.2(11) . . ?
C17 C16 C21 121.2(11) . . ?
C21 C16 C15 120.5(11) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(13) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(14) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(14) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(15) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.6 . . ?
C20 C21 C16 118.8(13) . . ?
C20 C21 H21 120.6 . . ?
N4 C22 C15 108.3(7) . . ?
N4 C22 H22 107.7 . . ?
N4 C22 C23 113.5(8) . . ?
C15 C22 H22 107.7 . . ?
C15 C22 C23 111.9(9) . . ?
C23 C22 H22 107.7 . . ?
C24 C23 C22 119.3(9) . . ?
C28 C23 C22 121.5(10) . . ?
C28 C23 C24 118.5(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(10) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(12) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(11) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(11) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(11) . . ?
C27 C28 H28 119.8 . . ?
N5 C29 H29 107.3 . . ?
N5 C29 C30 113.2(8) . . ?
N5 C29 C36 108.0(8) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C36 113.4(9) . . ?
C36 C29 H29 107.3 . . ?
C31 C30 C29 119.6(13) . . ?
C35 C30 C29 123.7(12) . . ?
C35 C30 C31 116.6(14) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(18) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 122.2 . . ?
C33 C32 C31 116(2) . . ?
C33 C32 H32 122.2 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123(3) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 123(2) . . ?
C35 C34 H34 118.6 . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.6(17) . . ?
C34 C35 H35 118.7 . . ?
N6 C36 C29 104.2(8) . . ?
N6 C36 H36 107.7 . . ?
C29 C36 H36 107.7 . . ?
C37 C36 N6 115.4(9) . . ?
C37 C36 C29 113.6(10) . . ?
C37 C36 H36 107.7 . . ?
C38 C37 C36 119.4(12) . . ?
C42 C37 C36 120.8(13) . . ?
C42 C37 C38 119.6(12) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(14) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 121.0 . . ?
C40 C39 C38 118.1(16) . . ?
C40 C39 H39 121.0 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.1(17) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(16) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.2(15) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C1M B1M C25M 108.8(10) . . ?
C9M B1M C1M 109.1(11) . . ?
C9M B1M C17M 109.1(10) . . ?
C9M B1M C25M 109.0(10) . . ?
C17M B1M C1M 111.5(10) . . ?
C17M B1M C25M 109.4(11) . . ?
C2M C1M B1M 119.8(9) . . ?
C6M C1M B1M 125.0(10) . . ?
C6M C1M C2M 115.2(10) . . ?
C1M C2M H2M 118.5 . . ?
C3M C2M C1M 123.0(10) . . ?
C3M C2M H2M 118.5 . . ?
C2M C3M C4M 121.4(10) . . ?
C2M C3M C7M 116.7(9) . . ?
C4M C3M C7M 121.5(10) . . ?
C3M C4M H4M 121.2 . . ?
C3M C4M C5M 117.7(10) . . ?
C5M C4M H4M 121.2 . . ?
C4M C5M C8M 120.5(10) . . ?
C6M C5M C4M 120.2(10) . . ?
C6M C5M C8M 119.2(9) . . ?
C1M C6M H6M 118.8 . . ?
C5M C6M C1M 122.4(10) . . ?
C5M C6M H6M 118.8 . . ?
F1M C7M C3M 115.0(10) . . ?
F1M C7M F3M 103.2(9) . . ?
F2M C7M C3M 116.7(10) . . ?
F2M C7M F1M 102.1(9) . . ?
F2M C7M F3M 102.8(9) . . ?
F3M C7M C3M 115.1(9) . . ?
F4M C8M C5M 115.8(10) . . ?
F4M C8M F5M 102.1(10) . . ?
F4M C8M F6M 104.6(10) . . ?
F5M C8M C5M 114.7(10) . . ?
F5M C8M F6M 101.9(9) . . ?
F6M C8M C5M 115.8(10) . . ?
C10M C9M B1M 123.5(10) . . ?
C14M C9M B1M 123.1(10) . . ?
C14M C9M C10M 113.2(10) . . ?
C9M C10M H10M 117.0 . . ?
C11M C10M C9M 126.0(11) . . ?
C11M C10M H10M 117.0 . . ?
C10M C11M C12M 118.8(11) . . ?
C10M C11M C15M 123.6(12) . . ?
C12M C11M C15M 117.2(12) . . ?
C11M C12M H12M 120.7 . . ?
C11M C12M C13M 118.5(11) . . ?
C13M C12M H12M 120.7 . . ?
C12M C13M C16M 121.2(11) . . ?
C14M C13M C12M 120.5(11) . . ?
C14M C13M C16M 118.2(10) . . ?
C9M C14M H14M 118.7 . . ?
C13M C14M C9M 122.6(11) . . ?
C13M C14M H14M 118.7 . . ?
F7M C15M C11M 118.1(13) . . ?
F7M C15M F9M 91.4(15) . . ?
F8M C15M C11M 116.4(13) . . ?
F8M C15M F7M 109.9(17) . . ?
F8M C15M F9M 99.9(15) . . ?
F9M C15M C11M 117.2(15) . . ?
F10M C16M C13M 115.9(11) . . ?
F10M C16M F12M 101.7(11) . . ?
F11M C16M C13M 114.9(11) . . ?
F11M C16M F10M 102.7(11) . . ?
F11M C16M F12M 106.9(11) . . ?
F12M C16M C13M 113.2(11) . . ?
C18M C17M B1M 125.1(10) . . ?
C22M C17M B1M 121.5(10) . . ?
C22M C17M C18M 113.2(10) . . ?
C17M C18M H18M 117.4 . . ?
C19M C18M C17M 125.2(11) . . ?
C19M C18M H18M 117.4 . . ?
C18M C19M C20M 119.7(11) . . ?
C18M C19M C23M 118.2(10) . . ?
C20M C19M C23M 122.1(10) . . ?
C19M C20M H20M 120.6 . . ?
C19M C20M C21M 118.8(11) . . ?
C21M C20M H20M 120.6 . . ?
C20M C21M C24M 120.8(11) . . ?
C22M C21M C20M 119.1(11) . . ?
C22M C21M C24M 120.1(11) . . ?
C17M C22M H22M 118.1 . . ?
C21M C22M C17M 123.8(11) . . ?
C21M C22M H22M 118.1 . . ?
F13M C23M C19M 114.8(10) . . ?
F13M C23M F15M 100.4(10) . . ?
F14M C23M C19M 118.7(11) . . ?
F14M C23M F13M 102.2(11) . . ?
F14M C23M F15M 104.5(9) . . ?
F15M C23M C19M 114.1(10) . . ?
F16M C24M C21M 118.4(13) . . ?
F16M C24M F18M 105.9(15) . . ?
F17M C24M C21M 117.3(16) . . ?
F17M C24M F16M 99.6(16) . . ?
F17M C24M F18M 98.0(18) . . ?
F18M C24M C21M 114.7(14) . . ?
C26M C25M B1M 120.3(11) . . ?
C30M C25M B1M 124.4(11) . . ?
C30M C25M C26M 115.2(12) . . ?
C25M C26M H26M 117.7 . . ?
C27M C26M C25M 124.6(13) . . ?
C27M C26M H26M 117.7 . . ?
C26M C27M C28M 117.1(13) . . ?
C26M C27M C31M 121.4(13) . . ?
C28M C27M C31M 120.8(13) . . ?
C27M C28M H28M 118.8 . . ?
C27M C28M C29M 122.4(14) . . ?
C29M C28M H28M 118.8 . . ?
C28M C29M C32M 119.2(13) . . ?
C30M C29M C28M 117.1(13) . . ?
C30M C29M C32M 122.2(13) . . ?
C25M C30M H30M 118.5 . . ?
C29M C30M C25M 122.9(12) . . ?
C29M C30M H30M 118.5 . . ?
F19M C31M C27M 111.8(14) . . ?
F19M C31M F21M 99.4(15) . . ?
F20M C31M C27M 121.7(16) . . ?
F20M C31M F19M 103.0(15) . . ?
F20M C31M F21M 105.9(14) . . ?
F21M C31M C27M 112.4(13) . . ?
F22M C32M C29M 110.5(14) . . ?
F22M C32M F23M 100.1(14) . . ?
F22M C32M F24M 105.8(16) . . ?
F23M C32M C29M 115.6(15) . . ?
F23M C32M F24M 105.4(16) . . ?
F24M C32M C29M 117.6(14) . . ?
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
Br1C C3C 1.940(13) . ?
S1C O2C 1.458(7) . ?
S1C O3C 1.485(8) . ?
S1C O4C 1.450(7) . ?
S1C C8C 1.796(10) . ?
O1C C4C 1.231(12) . ?
C1C C2C 1.502(17) . ?
C1C C5C 1.580(16) . ?
C1C C8C 1.491(15) . ?
C1C C9C 1.520(18) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.489(16) . ?
C2C C6C 1.451(19) . ?
C3C H3C 1.0000 . ?
C3C C4C 1.490(17) . ?
C4C C5C 1.497(17) . ?
C5C C7C 1.71(2) . ?
C5C C10C 1.45(2) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.46(2) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10A 0.9800 . ?
C10C H10B 0.9800 . ?
C10C H10C 0.9800 . ?
Br1D C3D 1.896(12) . ?
S1D O2D 1.434(8) . ?
S1D O3D 1.423(8) . ?
S1D O4D 1.482(7) . ?
S1D C9D 1.781(10) . ?
O1D C4D 1.217(13) . ?
C1D C2D 1.556(16) . ?
C1D C5D 1.587(15) . ?
C1D C8D 1.546(16) . ?
C1D C9D 1.492(14) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.523(15) . ?
C2D C6D 1.549(17) . ?
C3D H3D 1.0000 . ?
C3D C4D 1.555(16) . ?
C4D C5D 1.468(16) . ?
C5D C7D 1.548(17) . ?
C5D C10D 1.516(16) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.553(18) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D H10D 0.9800 . ?
C10D H10E 0.9800 . ?
C10D H10F 0.9800 . ?
Co1 N1 1.986(7) . ?
Co1 N2 1.985(8) . ?
Co1 N3 1.957(7) . ?
Co1 N4 1.976(7) . ?
Co1 N5 1.983(8) . ?
Co1 N6 1.986(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.470(12) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C8 1.501(12) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C15 1.511(12) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C22 1.487(12) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C29 1.506(13) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C36 1.501(14) . ?
C1 H1 1.0000 . ?
C1 C2 1.493(14) . ?
C1 C8 1.504(14) . ?
C2 C3 1.360(16) . ?
C2 C7 1.349(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.288(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(16) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.496(14) . ?
C9 C10 1.380(15) . ?
C9 C14 1.349(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(19) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.519(15) . ?
C15 C22 1.512(14) . ?
C16 C17 1.344(16) . ?
C16 C21 1.408(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.450(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(17) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.516(14) . ?
C23 C24 1.418(16) . ?
C23 C28 1.389(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(16) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.507(16) . ?
C29 C36 1.541(14) . ?
C30 C31 1.398(19) . ?
C30 C35 1.359(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.50(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.35(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.25(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.33(2) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.469(16) . ?
C37 C38 1.422(18) . ?
C37 C42 1.330(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.45(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.33(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.35(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.44(2) . ?
C42 H42 0.9500 . ?
B1M C1M 1.65(2) . ?
B1M C9M 1.620(19) . ?
B1M C17M 1.633(19) . ?
B1M C25M 1.683(19) . ?
C1M C2M 1.405(10) . ?
C1M C6M 1.396(10) . ?
C2M H2M 0.9500 . ?
C2M C3M 1.347(10) . ?
C3M C4M 1.376(11) . ?
C3M C7M 1.421(12) . ?
C4M H4M 0.9500 . ?
C4M C5M 1.406(11) . ?
C5M C6M 1.375(10) . ?
C5M C8M 1.436(12) . ?
C6M H6M 0.9500 . ?
C7M F1M 1.337(11) . ?
C7M F2M 1.324(10) . ?
C7M F3M 1.374(10) . ?
C8M F4M 1.338(11) . ?
C8M F5M 1.340(11) . ?
C8M F6M 1.354(11) . ?
C9M C10M 1.406(10) . ?
C9M C14M 1.391(10) . ?
C10M H10M 0.9500 . ?
C10M C11M 1.344(10) . ?
C11M C12M 1.373(11) . ?
C11M C15M 1.417(12) . ?
C12M H12M 0.9500 . ?
C12M C13M 1.402(11) . ?
C13M C14M 1.370(10) . ?
C13M C16M 1.437(12) . ?
C14M H14M 0.9500 . ?
C15M F7M 1.331(11) . ?
C15M F8M 1.314(11) . ?
C15M F9M 1.376(11) . ?
C16M F10M 1.342(11) . ?
C16M F11M 1.339(11) . ?
C16M F12M 1.351(11) . ?
C17M C18M 1.406(10) . ?
C17M C22M 1.390(10) . ?
C18M H18M 0.9500 . ?
C18M C19M 1.342(10) . ?
C19M C20M 1.370(11) . ?
C19M C23M 1.417(12) . ?
C20M H20M 0.9500 . ?
C20M C21M 1.406(11) . ?
C21M C22M 1.374(10) . ?
C21M C24M 1.436(12) . ?
C22M H22M 0.9500 . ?
C23M F13M 1.331(11) . ?
C23M F14M 1.314(10) . ?
C23M F15M 1.374(10) . ?
C24M F16M 1.339(11) . ?
C24M F17M 1.338(12) . ?
C24M F18M 1.351(12) . ?
C25M C26M 1.406(10) . ?
C25M C30M 1.392(10) . ?
C26M H26M 0.9500 . ?
C26M C27M 1.347(11) . ?
C27M C28M 1.373(11) . ?
C27M C31M 1.422(12) . ?
C28M H28M 0.9500 . ?
C28M C29M 1.407(11) . ?
C29M C30M 1.373(10) . ?
C29M C32M 1.438(12) . ?
C30M H30M 0.9500 . ?
C31M F19M 1.336(11) . ?
C31M F20M 1.320(11) . ?
C31M F21M 1.379(11) . ?
C32M F22M 1.341(11) . ?
C32M F23M 1.341(12) . ?
C32M F24M 1.353(11) . ?
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
Br1C C3C C4C O1C -41.9(17) . . . . ?
Br1C C3C C4C C5C 134.9(10) . . . . ?
O1C C4C C5C C1C -156.9(12) . . . . ?
O1C C4C C5C C7C 105.0(14) . . . . ?
O1C C4C C5C C10C -22(2) . . . . ?
O2C S1C C8C C1C -177.5(9) . . . . ?
O3C S1C C8C C1C 61.7(10) . . . . ?
O4C S1C C8C C1C -56.5(10) . . . . ?
C1C C2C C3C Br1C -164.6(9) . . . . ?
C1C C2C C3C C4C -40.7(13) . . . . ?
C1C C2C C6C C7C 42.3(14) . . . . ?
C1C C5C C7C C6C -29.2(13) . . . . ?
C2C C1C C5C C4C -49.1(12) . . . . ?
C2C C1C C5C C7C 51.6(11) . . . . ?
C2C C1C C5C C10C 178.1(15) . . . . ?
C2C C1C C8C S1C 57.0(13) . . . . ?
C2C C3C C4C O1C -169.3(12) . . . . ?
C2C C3C C4C C5C 7.5(14) . . . . ?
C2C C6C C7C C5C -6.1(15) . . . . ?
C3C C2C C6C C7C -66.0(16) . . . . ?
C3C C4C C5C C1C 26.3(14) . . . . ?
C3C C4C C5C C7C -71.8(12) . . . . ?
C3C C4C C5C C10C 161.2(15) . . . . ?
C4C C5C C7C C6C 72.6(12) . . . . ?
C5C C1C C2C C3C 55.0(12) . . . . ?
C5C C1C C2C C6C -60.1(12) . . . . ?
C5C C1C C8C S1C 164.9(9) . . . . ?
C6C C2C C3C Br1C -56.1(15) . . . . ?
C6C C2C C3C C4C 67.8(14) . . . . ?
C8C C1C C2C C3C 172.5(10) . . . . ?
C8C C1C C2C C6C 57.3(13) . . . . ?
C8C C1C C5C C4C -170.8(10) . . . . ?
C8C C1C C5C C7C -70.1(12) . . . . ?
C8C C1C C5C C10C 56.3(19) . . . . ?
C9C C1C C2C C3C -59.1(13) . . . . ?
C9C C1C C2C C6C -174.3(10) . . . . ?
C9C C1C C5C C4C 69.9(13) . . . . ?
C9C C1C C5C C7C 170.6(11) . . . . ?
C9C C1C C5C C10C -62.9(18) . . . . ?
C9C C1C C8C S1C -74.9(12) . . . . ?
C10C C5C C7C C6C -159.3(13) . . . . ?
Br1D C3D C4D O1D -48.5(14) . . . . ?
Br1D C3D C4D C5D 128.9(9) . . . . ?
O1D C4D C5D C1D -148.1(12) . . . . ?
O1D C4D C5D C7D 108.0(14) . . . . ?
O1D C4D C5D C10D -21.0(18) . . . . ?
O2D S1D C9D C1D -173.0(8) . . . . ?
O3D S1D C9D C1D 65.7(9) . . . . ?
O4D S1D C9D C1D -54.6(9) . . . . ?
C1D C2D C3D Br1D -160.8(8) . . . . ?
C1D C2D C3D C4D -34.6(11) . . . . ?
C1D C2D C6D C7D 39.7(11) . . . . ?
C1D C5D C7D C6D -30.8(12) . . . . ?
C2D C1D C5D C4D -53.3(10) . . . . ?
C2D C1D C5D C7D 52.9(10) . . . . ?
C2D C1D C5D C10D -178.7(9) . . . . ?
C2D C1D C9D S1D 63.5(12) . . . . ?
C2D C3D C4D O1D -178.3(11) . . . . ?
C2D C3D C4D C5D -0.8(12) . . . . ?
C2D C6D C7D C5D -4.8(12) . . . . ?
C3D C2D C6D C7D -68.2(11) . . . . ?
C3D C4D C5D C1D 34.8(12) . . . . ?
C3D C4D C5D C7D -69.2(11) . . . . ?
C3D C4D C5D C10D 161.9(10) . . . . ?
C4D C5D C7D C6D 72.9(12) . . . . ?
C5D C1D C2D C3D 54.2(10) . . . . ?
C5D C1D C2D C6D -57.3(9) . . . . ?
C5D C1D C9D S1D 169.8(8) . . . . ?
C6D C2D C3D Br1D -53.8(12) . . . . ?
C6D C2D C3D C4D 72.5(11) . . . . ?
C8D C1D C2D C3D -60.1(12) . . . . ?
C8D C1D C2D C6D -171.5(9) . . . . ?
C8D C1D C5D C4D 64.9(12) . . . . ?
C8D C1D C5D C7D 171.1(10) . . . . ?
C8D C1D C5D C10D -60.5(12) . . . . ?
C8D C1D C9D S1D -69.0(11) . . . . ?
C9D C1D C2D C3D 170.5(9) . . . . ?
C9D C1D C2D C6D 59.0(12) . . . . ?
C9D C1D C5D C4D -174.8(9) . . . . ?
C9D C1D C5D C7D -68.6(12) . . . . ?
C9D C1D C5D C10D 59.8(13) . . . . ?
C10D C5D C7D C6D -159.4(10) . . . . ?
Co1 N1 C1 C2 -168.3(7) . . . . ?
Co1 N1 C1 C8 -42.0(8) . . . . ?
Co1 N2 C8 C1 -34.5(9) . . . . ?
Co1 N2 C8 C9 -160.5(7) . . . . ?
Co1 N3 C15 C16 -159.0(7) . . . . ?
Co1 N3 C15 C22 -36.6(9) . . . . ?
Co1 N4 C22 C15 -39.4(9) . . . . ?
Co1 N4 C22 C23 -164.3(7) . . . . ?
Co1 N5 C29 C30 -160.9(7) . . . . ?
Co1 N5 C29 C36 -34.5(9) . . . . ?
Co1 N6 C36 C29 -40.7(9) . . . . ?
Co1 N6 C36 C37 -166.0(8) . . . . ?
N1 C1 C2 C3 -129.7(12) . . . . ?
N1 C1 C2 C7 50.3(13) . . . . ?
N1 C1 C8 N2 48.5(9) . . . . ?
N1 C1 C8 C9 175.6(8) . . . . ?
N2 C8 C9 C10 61.3(13) . . . . ?
N2 C8 C9 C14 -121.2(12) . . . . ?
N3 C15 C16 C17 -124.3(11) . . . . ?
N3 C15 C16 C21 58.5(13) . . . . ?
N3 C15 C22 N4 47.8(9) . . . . ?
N3 C15 C22 C23 173.6(8) . . . . ?
N4 C22 C23 C24 52.1(14) . . . . ?
N4 C22 C23 C28 -137.5(10) . . . . ?
N5 C29 C30 C31 -128.5(14) . . . . ?
N5 C29 C30 C35 55.4(18) . . . . ?
N5 C29 C36 N6 47.1(10) . . . . ?
N5 C29 C36 C37 173.6(9) . . . . ?
N6 C36 C37 C38 55.7(15) . . . . ?
N6 C36 C37 C42 -129.4(12) . . . . ?
C1 C2 C3 C4 -178.1(13) . . . . ?
C1 C2 C7 C6 178.2(11) . . . . ?
C1 C8 C9 C10 -61.5(13) . . . . ?
C1 C8 C9 C14 116.0(12) . . . . ?
C2 C1 C8 N2 176.4(8) . . . . ?
C2 C1 C8 C9 -56.5(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C2 C7 C6 -1.8(18) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C7 C2 C3 C4 2(2) . . . . ?
C8 C1 C2 C3 107.3(13) . . . . ?
C8 C1 C2 C7 -72.7(13) . . . . ?
C8 C9 C10 C11 177.4(10) . . . . ?
C8 C9 C14 C13 -176.7(13) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C9 C14 C13 1(2) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C9 0(3) . . . . ?
C14 C9 C10 C11 -0.1(18) . . . . ?
C15 C16 C17 C18 -175.5(11) . . . . ?
C15 C16 C21 C20 175.8(11) . . . . ?
C15 C22 C23 C24 -70.8(13) . . . . ?
C15 C22 C23 C28 99.6(12) . . . . ?
C16 C15 C22 N4 171.6(8) . . . . ?
C16 C15 C22 C23 -62.6(12) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C16 C21 C20 -1.3(18) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C16 0.2(19) . . . . ?
C21 C16 C17 C18 1.7(18) . . . . ?
C22 C15 C16 C17 117.6(11) . . . . ?
C22 C15 C16 C21 -59.6(13) . . . . ?
C22 C23 C24 C25 175.8(12) . . . . ?
C22 C23 C28 C27 -176.6(12) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C24 C23 C28 C27 -6.0(19) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C28 -4(2) . . . . ?
C26 C27 C28 C23 6(2) . . . . ?
C28 C23 C24 C25 5.1(19) . . . . ?
C29 C30 C31 C32 178.1(15) . . . . ?
C29 C30 C35 C34 179.6(17) . . . . ?
C29 C36 C37 C38 -64.6(15) . . . . ?
C29 C36 C37 C42 110.2(13) . . . . ?
C30 C29 C36 N6 173.4(9) . . . . ?
C30 C29 C36 C37 -60.1(13) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C31 C30 C35 C34 3(3) . . . . ?
C31 C32 C33 C34 11(4) . . . . ?
C32 C33 C34 C35 -15(5) . . . . ?
C33 C34 C35 C30 7(4) . . . . ?
C35 C30 C31 C32 -5(3) . . . . ?
C36 C29 C30 C31 108.1(15) . . . . ?
C36 C29 C30 C35 -68.1(18) . . . . ?
C36 C37 C38 C39 174.8(12) . . . . ?
C36 C37 C42 C41 -177.9(13) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C38 C37 C42 C41 -3(2) . . . . ?
C38 C39 C40 C41 2(3) . . . . ?
C39 C40 C41 C42 -6(3) . . . . ?
C40 C41 C42 C37 6(3) . . . . ?
C42 C37 C38 C39 -0.1(19) . . . . ?
B1M C1M C2M C3M 179.3(12) . . . . ?
B1M C1M C6M C5M 175.9(11) . . . . ?
B1M C9M C10M C11M 179.7(13) . . . . ?
B1M C9M C14M C13M -179.2(11) . . . . ?
B1M C17M C18M C19M 177.9(13) . . . . ?
B1M C17M C22M C21M -175.6(14) . . . . ?
B1M C25M C26M C27M -173.4(15) . . . . ?
B1M C25M C30M C29M 176.8(15) . . . . ?
C1M B1M C9M C10M -159.6(11) . . . . ?
C1M B1M C9M C14M 27.4(15) . . . . ?
C1M B1M C17M C18M -114.4(14) . . . . ?
C1M B1M C17M C22M 59.5(16) . . . . ?
C1M B1M C25M C26M -159.1(12) . . . . ?
C1M B1M C25M C30M 19.2(18) . . . . ?
C1M C2M C3M C4M 5.3(19) . . . . ?
C1M C2M C3M C7M 178.3(11) . . . . ?
C2M C1M C6M C5M -2.1(17) . . . . ?
C2M C3M C4M C5M -3.0(18) . . . . ?
C2M C3M C7M F1M 54.5(15) . . . . ?
C2M C3M C7M F2M -65.0(15) . . . . ?
C2M C3M C7M F3M 174.3(11) . . . . ?
C3M C4M C5M C6M -1.6(17) . . . . ?
C3M C4M C5M C8M -176.8(11) . . . . ?
C4M C3M C7M F1M -132.5(12) . . . . ?
C4M C3M C7M F2M 107.9(13) . . . . ?
C4M C3M C7M F3M -12.7(17) . . . . ?
C4M C5M C6M C1M 4.2(17) . . . . ?
C4M C5M C8M F4M -8.3(17) . . . . ?
C4M C5M C8M F5M 110.2(13) . . . . ?
C4M C5M C8M F6M -131.4(11) . . . . ?
C6M C1M C2M C3M -2.7(18) . . . . ?
C6M C5M C8M F4M 176.4(11) . . . . ?
C6M C5M C8M F5M -65.0(14) . . . . ?
C6M C5M C8M F6M 53.3(15) . . . . ?
C7M C3M C4M C5M -175.7(11) . . . . ?
C8M C5M C6M C1M 179.5(11) . . . . ?
C9M B1M C1M C2M 50.7(15) . . . . ?
C9M B1M C1M C6M -127.1(12) . . . . ?
C9M B1M C17M C18M 6.2(17) . . . . ?
C9M B1M C17M C22M 180.0(11) . . . . ?
C9M B1M C25M C26M 82.1(15) . . . . ?
C9M B1M C25M C30M -99.6(16) . . . . ?
C9M C10M C11M C12M 3(2) . . . . ?
C9M C10M C11M C15M -170.2(14) . . . . ?
C10M C9M C14M C13M 7.2(16) . . . . ?
C10M C11M C12M C13M 1(2) . . . . ?
C10M C11M C15M F7M 0(3) . . . . ?
C10M C11M C15M F8M -134.6(19) . . . . ?
C10M C11M C15M F9M 107(2) . . . . ?
C11M C12M C13M C14M 0(2) . . . . ?
C11M C12M C13M C16M 177.4(12) . . . . ?
C12M C11M C15M F7M -173.6(16) . . . . ?
C12M C11M C15M F8M 52(2) . . . . ?
C12M C11M C15M F9M -66(2) . . . . ?
C12M C13M C14M C9M -4.3(18) . . . . ?
C12M C13M C16M F10M 142.5(13) . . . . ?
C12M C13M C16M F11M 22.8(18) . . . . ?
C12M C13M C16M F12M -100.5(15) . . . . ?
C14M C9M C10M C11M -6.6(19) . . . . ?
C14M C13M C16M F10M -40.0(16) . . . . ?
C14M C13M C16M F11M -159.7(12) . . . . ?
C14M C13M C16M F12M 77.1(15) . . . . ?
C15M C11M C12M C13M 174.3(13) . . . . ?
C16M C13M C14M C9M 178.2(11) . . . . ?
C17M B1M C1M C2M 171.2(10) . . . . ?
C17M B1M C1M C6M -6.6(17) . . . . ?
C17M B1M C9M C10M 78.4(14) . . . . ?
C17M B1M C9M C14M -94.6(14) . . . . ?
C17M B1M C25M C26M -37.1(17) . . . . ?
C17M B1M C25M C30M 141.2(13) . . . . ?
C17M C18M C19M C20M -5(2) . . . . ?
C17M C18M C19M C23M 176.8(12) . . . . ?
C18M C17M C22M C21M -1(2) . . . . ?
C18M C19M C20M C21M 4(2) . . . . ?
C18M C19M C23M F13M -46.3(17) . . . . ?
C18M C19M C23M F14M 74.8(16) . . . . ?
C18M C19M C23M F15M -161.4(12) . . . . ?
C19M C20M C21M C22M -2(3) . . . . ?
C19M C20M C21M C24M 179.4(17) . . . . ?
C20M C19M C23M F13M 135.7(15) . . . . ?
C20M C19M C23M F14M -103.1(17) . . . . ?
C20M C19M C23M F15M 21(2) . . . . ?
C20M C21M C22M C17M 0(2) . . . . ?
C20M C21M C24M F16M 0(3) . . . . ?
C20M C21M C24M F17M -119(2) . . . . ?
C20M C21M C24M F18M 127(2) . . . . ?
C22M C17M C18M C19M 3.6(19) . . . . ?
C22M C21M C24M F16M -178.3(19) . . . . ?
C22M C21M C24M F17M 62(2) . . . . ?
C22M C21M C24M F18M -52(2) . . . . ?
C23M C19M C20M C21M -178.0(15) . . . . ?
C24M C21M C22M C17M 179.2(15) . . . . ?
C25M B1M C1M C2M -68.1(15) . . . . ?
C25M B1M C1M C6M 114.1(13) . . . . ?
C25M B1M C9M C10M -41.0(16) . . . . ?
C25M B1M C9M C14M 146.0(11) . . . . ?
C25M B1M C17M C18M 125.3(13) . . . . ?
C25M B1M C17M C22M -60.9(16) . . . . ?
C25M C26M C27M C28M -3(3) . . . . ?
C25M C26M C27M C31M 166.8(15) . . . . ?
C26M C25M C30M C29M -5(2) . . . . ?
C26M C27M C28M C29M -6(3) . . . . ?
C26M C27M C31M F19M 48(2) . . . . ?
C26M C27M C31M F20M -75(2) . . . . ?
C26M C27M C31M F21M 158.4(17) . . . . ?
C27M C28M C29M C30M 8(3) . . . . ?
C27M C28M C29M C32M 174.5(18) . . . . ?
C28M C27M C31M F19M -142.8(19) . . . . ?
C28M C27M C31M F20M 95(2) . . . . ?
C28M C27M C31M F21M -32(3) . . . . ?
C28M C29M C30M C25M -3(3) . . . . ?
C28M C29M C32M F22M 76(2) . . . . ?
C28M C29M C32M F23M -36(2) . . . . ?
C28M C29M C32M F24M -162.2(19) . . . . ?
C30M C25M C26M C27M 8(2) . . . . ?
C30M C29M C32M F22M -118(2) . . . . ?
C30M C29M C32M F23M 128.9(19) . . . . ?
C30M C29M C32M F24M 3(3) . . . . ?
C31M C27M C28M C29M -175.6(18) . . . . ?
C32M C29M C30M C25M -168.5(16) . . . . ?
