#------------------------------------------------------------------------------
#$Date: 2019-11-26 05:57:11 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/28/4132894.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_4132894
loop_
_publ_author_name
'Zhang, Shi-Yuan'
'Jensen, Stephanie'
'Tan, Kui'
'Wojtas, Lukasz'
'Roveto, Matthew'
'Cure, Jeremy'
'Thonhauser, Timo'
'Chabal, Yves J.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Modulation of Water Vapor Sorption by a Fourth-Generation Metal-Organic
 Material with a Rigid Framework and Self-Switching Pores.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12545
_journal_page_last               12552
_journal_paper_doi               10.1021/jacs.8b07290
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C46 H38 Co2 N6 O6, 1.9(C6 H4 Cl2), 2(C F3 O3 S)'
_chemical_formula_sum            'C59.42 H45.61 Cl3.81 Co2 F6 N6 O12 S2'
_chemical_formula_weight         1466.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.403(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3499(5)
_cell_length_b                   25.4610(12)
_cell_length_c                   11.4211(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3008.8(3)
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37053
_diffrn_reflns_theta_full        65.23
_diffrn_reflns_theta_max         65.23
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.281
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0226P)²+8.7525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                8763
_reflns_number_total             9634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b07290_si_006.cif
_cod_data_source_block           3S
_cod_database_code               4132894
_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 O(H) groups
2. Restrained distances
 O4-H4
 0.88 with sigma of 0.02
 O6-H6
 0.88 with sigma of 0.02
 H33-H4
 -2.2 with sigma of 0.02
 H8A-H6
 -2.2 with sigma of 0.02
 C45-C43 = C50-C45 = C54-C50 = C54-C52 = C52-C51 = C51-C43
 1.39 with sigma of 0.01
 H4-C33
 1.89 with sigma of 0.04
 H6-C8
 1.9 with sigma of 0.04
 Cl4-C56 \\sim Cl6-C61 \\sim Cl3-C55 \\sim Cl5-C62
 with sigma of 0.01
 C8-C20B \\sim C8-C20A
 with sigma of 0.01
3. Rigid bond restraints
 C61, C66, C65, C64, C63, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl6, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46B, C49B, C48B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C55 \\sim C61 \\sim C66 \\sim C56 \\sim C57 \\sim C65 \\sim C64 \\sim C58 \\sim
C63 \\sim C59 \\sim C62 \\sim C60: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Cl6 \\sim Cl3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C61 \\sim C55: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Sof(Cl5)=Sof(Cl6)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C55)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=FVAR(2)
 Sof(H8A)=1-FVAR(3)
 Sof(H8B)=Sof(Cl1)=Sof(Cl2)=Sof(C43)=Sof(C45)=Sof(C50)=Sof(H50)=Sof(C51)=
 Sof(H51)=Sof(C52)=Sof(H52)=Sof(C54)=Sof(H54)=FVAR(3)
 Fixed Sof: C20B(0.6) C37A(0.6) H37A(0.6) C46A(0.6) H46A(0.6) C49A(0.6)
 H49A(0.6) C48A(0.6) H48A(0.6) C40A(0.6) H40A(0.6) C20A(0.4) C40B(0.4)
 H40B(0.4) C48B(0.4) H48B(0.4) C49B(0.4) H49B(0.4) C46B(0.4) H46B(0.4)
 C37B(0.4) H37B(0.4)
6.a Ternary CH refined with riding coordinates:
 C8(H8A), C8(H8B), C33(H33)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6A), C7(H7), C9(H9), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C37A(H37A), C46A(H46A), C49A(H49A),
 C48A(H48A), C40A(H40A), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C38(H38),
  C39(H39), C41(H41), C42(H42), C44(H44), C50(H50), C51(H51), C52(H52),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65),
  C66(H66), C40B(H40B), C48B(H48B), C49B(H49B), C46B(H46B), C37B(H37B)
6.c Fitted hexagon refined as free rotating group:
 C20B(C37A,C46A,C49A,C48A,C40A), C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,
 C66), C20A(C40B,C48B,C49B,C46B,C37B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.43852(7) 0.45247(3) 0.54338(6) 0.00714(18) Uani 1 d . . . .
Co2 Co -0.05921(7) 0.37028(3) 0.55182(6) 0.00703(17) Uani 1 d . . . .
O1 O 0.2523(3) 0.42022(13) 0.5478(3) 0.0091(7) Uani 1 d . . . .
O2 O 0.7532(3) 0.40183(13) 0.5385(3) 0.0094(7) Uani 1 d . . . .
O3 O 0.6301(3) 0.47486(14) 0.5408(3) 0.0119(7) Uani 1 d . . . .
O4 O 0.9694(3) 0.45408(14) 0.5771(3) 0.0122(7) Uani 1 d . . D .
H4 H 1.016(3) 0.4574(18) 0.641(3) 0.018 Uiso 1 d . . DR .
O5 O 0.1326(3) 0.34746(13) 0.5557(3) 0.0091(7) Uani 1 d . . . .
O6 O 0.4719(3) 0.36867(14) 0.5415(3) 0.0135(7) Uani 1 d B . D .
H6 H 0.531(3) 0.3585(17) 0.491(4) 0.020 Uiso 1 d . . DR .
N1 N -0.0524(4) 0.37127(17) 0.3634(3) 0.0078(8) Uani 1 d . . . .
N2 N -0.0592(4) 0.36279(17) -0.2594(4) 0.0120(9) Uani 1 d . . . .
N3 N 0.1327(4) 0.79173(16) 0.4662(4) 0.0119(9) Uani 1 d . . . .
N4 N 0.4353(4) 0.45259(18) 1.3546(4) 0.0113(9) Uani 1 d . . . .
N5 N 0.3672(4) 0.53137(16) 0.5410(3) 0.0098(9) Uani 1 d . . . .
N6 N 0.4445(4) 0.45695(17) 0.7326(4) 0.0124(9) Uani 1 d . . . .
C1 C -0.1653(5) 0.3551(2) 0.1819(5) 0.0132(11) Uani 1 d . . . .
H1 H -0.2444 0.3463 0.1428 0.016 Uiso 1 calc . . R .
C2 C -0.0567(5) 0.36299(19) -0.0121(4) 0.0118(10) Uani 1 d . . . .
C3 C -0.0554(5) 0.3653(2) 0.1165(4) 0.0112(10) Uani 1 d . . . .
C4 C 0.2274(5) 0.6894(2) 0.5012(4) 0.0112(10) Uani 1 d . . . .
C5 C 0.2526(5) 0.7780(2) 0.4345(5) 0.0130(11) Uani 1 d . . . .
H5 H 0.3058 0.8038 0.3999 0.016 Uiso 1 calc . . R .
C6 C -0.1710(5) 0.3670(2) -0.0776(4) 0.0139(11) Uani 1 d . . . .
H6A H -0.2512 0.3693 -0.0392 0.017 Uiso 1 calc . . R .
C7 C 0.5528(5) 0.4594(2) 0.7987(4) 0.0150(11) Uani 1 d . . . .
H7 H 0.6331 0.4609 0.7603 0.018 Uiso 1 calc . . R .
C8 C 0.3590(5) 0.3360(2) 0.5508(5) 0.0109(10) Uani 1 d . . D .
H8A H 0.3524 0.3146 0.4775 0.013 Uiso 0.074(5) calc A 1 DR .
H8B H 0.3526 0.3124 0.4809 0.013 Uiso 0.926(5) calc A 2 R .
C9 C -0.1597(5) 0.3578(2) 0.3014(4) 0.0123(11) Uani 1 d . . . .
H9 H -0.2356 0.3498 0.3430 0.015 Uiso 1 calc . . R .
C10 C 0.4369(5) 0.4562(2) 1.1086(4) 0.0111(10) Uani 1 d . . . .
C11 C 0.0570(5) 0.3781(2) 0.1814(4) 0.0148(11) Uani 1 d . . . .
H11 H 0.1348 0.3854 0.1422 0.018 Uiso 1 calc . . R .
C12 C 0.2381(4) 0.3719(2) 0.5523(4) 0.0087(10) Uani 1 d B . . .
C13 C 0.7382(4) 0.4508(2) 0.5458(4) 0.0087(10) Uani 1 d . . . .
C14 C 0.1908(5) 0.5920(2) 0.5228(5) 0.0144(11) Uani 1 d . . . .
H14 H 0.1001 0.5973 0.5171 0.017 Uiso 1 calc . . R .
C15 C 0.3309(5) 0.4672(2) 1.2915(4) 0.0123(11) Uani 1 d . . . .
H15 H 0.2551 0.4763 1.3321 0.015 Uiso 1 calc . . R .
C16 C 0.0561(5) 0.3562(2) -0.0751(5) 0.0207(13) Uani 1 d . . . .
H16 H 0.1367 0.3514 -0.0348 0.025 Uiso 1 calc . . R .
C17 C 0.5406(5) 0.4396(2) 1.2962(5) 0.0148(11) Uani 1 d . . . .
H17 H 0.6155 0.4288 1.3394 0.018 Uiso 1 calc . . R .
C18 C 0.3020(5) 0.7277(2) 0.4501(5) 0.0149(11) Uani 1 d . . . .
H18 H 0.3868 0.7197 0.4257 0.018 Uiso 1 calc . . R .
C19 C 0.0546(5) 0.3799(2) 0.3012(4) 0.0147(11) Uani 1 d . . . .
H19 H 0.1328 0.3876 0.3429 0.018 Uiso 1 calc . . R .
C20B C 0.3784(9) 0.2985(3) 0.6504(5) 0.016(4) Uiso 0.60 d B 1 D .
C37A C 0.4227(9) 0.31764(18) 0.7581(6) 0.020(3) Uiso 0.60 d B 1 G .
H37A H 0.4384 0.3541 0.7681 0.024 Uiso 0.60 calc B 1 R .
C46A C 0.4440(8) 0.2833(2) 0.8513(5) 0.023(2) Uiso 0.60 d B 1 G .
H46A H 0.4743 0.2964 0.9249 0.028 Uiso 0.60 calc B 1 R .
C49A C 0.4210(8) 0.2299(2) 0.8367(5) 0.023(2) Uiso 0.60 d B 1 G .
H49A H 0.4355 0.2065 0.9004 0.027 Uiso 0.60 calc B 1 R .
C48A C 0.3766(7) 0.21081(19) 0.7290(5) 0.019(2) Uiso 0.60 d B 1 G .
H48A H 0.3609 0.1743 0.7191 0.023 Uiso 0.60 calc B 1 R .
C40A C 0.3554(8) 0.2451(3) 0.6359(4) 0.021(3) Uiso 0.60 d B 1 G .
H40A H 0.3251 0.2321 0.5623 0.025 Uiso 0.60 calc B 1 R .
C21 C 0.0599(5) 0.7549(2) 0.5159(5) 0.0174(12) Uani 1 d . . . .
H21 H -0.0248 0.7640 0.5391 0.021 Uiso 1 calc . . R .
C22 C 0.3332(5) 0.4571(2) 0.7909(4) 0.0146(11) Uani 1 d . . . .
H22 H 0.2545 0.4573 0.7464 0.018 Uiso 1 calc . . R .
C23 C -0.1684(5) 0.3678(2) -0.1989(4) 0.0145(11) Uani 1 d . . . .
H23 H -0.2477 0.3720 -0.2414 0.017 Uiso 1 calc . . R .
C24 C 0.4385(5) 0.4575(2) 0.9788(4) 0.0122(10) Uani 1 d . . . .
C25 C 0.2756(5) 0.6348(2) 0.5196(4) 0.0139(11) Uani 1 d . . . .
C26 C 0.4069(5) 0.6239(2) 0.5312(5) 0.0160(11) Uani 1 d . . . .
H26 H 0.4678 0.6518 0.5335 0.019 Uiso 1 calc . . R .
C27 C 0.3263(5) 0.4571(2) 0.9106(5) 0.0174(11) Uani 1 d . . . .
H27 H 0.2445 0.4569 0.9467 0.021 Uiso 1 calc . . R .
C28 C 0.2412(5) 0.5417(2) 0.5344(5) 0.0160(11) Uani 1 d . . . .
H28 H 0.1826 0.5131 0.5377 0.019 Uiso 1 calc . . R .
C29 C 0.8724(5) 0.5268(2) 0.4703(5) 0.0154(11) Uani 1 d . . . .
C30 C 0.3267(5) 0.4698(2) 1.1704(4) 0.0137(11) Uani 1 d . . . .
H30 H 0.2501 0.4807 1.1298 0.016 Uiso 1 calc . . R .
C31 C 0.8380(5) 0.5794(2) 0.4894(5) 0.0220(12) Uani 1 d . . . .
H31 H 0.7999 0.5895 0.5607 0.026 Uiso 1 calc . . R .
C32 C 0.5454(5) 0.4413(2) 1.1751(5) 0.0168(12) Uani 1 d . . . .
H32 H 0.6231 0.4322 1.1373 0.020 Uiso 1 calc . . R .
C33 C 0.8552(5) 0.4865(2) 0.5659(4) 0.0116(11) Uani 1 d . . D .
H33 H 0.8441 0.5056 0.6415 0.014 Uiso 1 calc . . DR .
C34 C 0.1035(5) 0.7038(2) 0.5349(5) 0.0207(12) Uani 1 d . . . .
H34 H 0.0491 0.6788 0.5708 0.025 Uiso 1 calc . . R .
C35 C 0.5547(5) 0.4598(2) 0.9192(5) 0.0152(11) Uani 1 d . . . .
H35 H 0.6346 0.4615 0.9617 0.018 Uiso 1 calc . . R .
C36 C 0.9243(5) 0.5131(2) 0.3638(5) 0.0208(12) Uani 1 d . . . .
H36 H 0.9456 0.4774 0.3494 0.025 Uiso 1 calc . . R .
C38 C 0.4487(5) 0.5726(2) 0.5393(5) 0.0176(11) Uani 1 d . . . .
H38 H 0.5391 0.5660 0.5438 0.021 Uiso 1 calc . . R .
C39 C 0.0504(5) 0.3563(2) -0.1957(5) 0.0208(13) Uani 1 d . . . .
H39 H 0.1286 0.3516 -0.2362 0.025 Uiso 1 calc . . R .
C41 C 0.9460(6) 0.5503(3) 0.2777(5) 0.0283(13) Uani 1 d . . . .
H41 H 0.9816 0.5404 0.2052 0.034 Uiso 1 calc . . R .
C42 C 0.8603(6) 0.6162(2) 0.4031(6) 0.0324(15) Uani 1 d . . . .
H42 H 0.8373 0.6518 0.4163 0.039 Uiso 1 calc . . R .
C44 C 0.9143(6) 0.6028(3) 0.2998(6) 0.0315(15) Uani 1 d . . . .
H44 H 0.9305 0.6290 0.2427 0.038 Uiso 1 calc . . R .
Cl1 Cl 0.29495(19) 0.60254(7) 0.22358(17) 0.0397(5) Uani 0.926(5) d . . . .
Cl2 Cl 0.58259(18) 0.57041(7) 0.27531(17) 0.0417(5) Uani 0.926(5) d . . . .
C43 C 0.4032(7) 0.5977(2) 0.1091(6) 0.0346(17) Uani 0.926(5) d . . D .
C45 C 0.5318(6) 0.5848(2) 0.1357(6) 0.0367(19) Uani 0.926(5) d . . D .
C50 C 0.6188(8) 0.5822(3) 0.0468(6) 0.048(2) Uani 0.926(5) d . . D .
H50 H 0.7071 0.5746 0.0637 0.057 Uiso 0.926(5) calc . . R .
C51 C 0.3638(9) 0.6070(3) -0.0042(6) 0.054(2) Uani 0.926(5) d . . D .
H51 H 0.2762 0.6158 -0.0215 0.064 Uiso 0.926(5) calc . . R .
C52 C 0.4509(10) 0.6038(3) -0.0937(7) 0.072(4) Uani 0.926(5) d . . D .
H52 H 0.4243 0.6105 -0.1724 0.086 Uiso 0.926(5) calc . . R .
C54 C 0.5768(10) 0.5907(3) -0.0663(8) 0.073(4) Uani 0.926(5) d . . D .
H54 H 0.6366 0.5874 -0.1277 0.088 Uiso 0.926(5) calc . . R .
Cl3 Cl -0.0539(3) 0.73098(10) 0.8264(3) 0.0351(8) Uani 0.600(5) d C 2 D U
Cl4 Cl -0.1288(2) 0.72096(10) 1.0947(3) 0.0378(9) Uani 0.600(5) d C 2 D .
Cl5 Cl 0.1878(7) 0.7204(2) 0.7954(5) 0.068(2) Uani 0.375(6) d D 1 D .
Cl6 Cl -0.1043(8) 0.7297(3) 0.8796(7) 0.075(2) Uiso 0.375(6) d D 1 D U
C55 C 0.0648(5) 0.7286(3) 0.9396(5) 0.025(2) Uiso 0.600(5) d C 2 D U
C56 C 0.0294(5) 0.7252(3) 1.0560(6) 0.026(2) Uani 0.600(5) d C 2 DG U
C57 C 0.1236(7) 0.7262(4) 1.1447(4) 0.023(2) Uani 0.600(5) d C 2 G U
H57 H 0.0994 0.7239 1.2243 0.028 Uiso 0.600(5) calc C 2 R .
C58 C 0.2533(7) 0.7305(4) 1.1172(5) 0.029(3) Uani 0.600(5) d C 2 G U
H58 H 0.3177 0.7312 1.1778 0.035 Uiso 0.600(5) calc C 2 R .
C59 C 0.2886(5) 0.7338(4) 1.0008(6) 0.027(2) Uani 0.600(5) d C 2 G U
H59 H 0.3772 0.7368 0.9819 0.033 Uiso 0.600(5) calc C 2 R .
C60 C 0.1944(6) 0.7329(3) 0.9120(4) 0.028(2) Uani 0.600(5) d C 2 G U
H60 H 0.2186 0.7351 0.8324 0.034 Uiso 0.600(5) calc C 2 R .
C61 C 0.0194(10) 0.7271(7) 0.9822(9) 0.060(6) Uiso 0.375(6) d D 1 D U
C62 C 0.1441(12) 0.7262(6) 0.9397(7) 0.025(4) Uiso 0.375(6) d D 1 DG U
C63 C 0.2497(9) 0.7269(7) 1.0172(12) 0.035(5) Uiso 0.375(6) d D 1 G U
H63 H 0.3350 0.7263 0.9882 0.042 Uiso 0.375(6) calc D 1 R .
C64 C 0.2307(11) 0.7286(9) 1.1372(11) 0.047(6) Uani 0.375(6) d D 1 G U
H64 H 0.3029 0.7291 1.1902 0.056 Uiso 0.375(6) calc D 1 R .
C65 C 0.1060(14) 0.7295(9) 1.1797(6) 0.040(5) Uiso 0.375(6) d D 1 G U
H65 H 0.0930 0.7306 1.2617 0.048 Uiso 0.375(6) calc D 1 R .
C66 C 0.0004(10) 0.7287(7) 1.1022(10) 0.042(6) Uiso 0.375(6) d D 1 G U
H66 H -0.0848 0.7293 1.1313 0.050 Uiso 0.375(6) calc D 1 R .
S1 S -0.02574(12) 0.50850(5) 0.88843(12) 0.0209(3) Uani 1 d . . . .
F4 F -0.0633(6) 0.60470(17) 0.9582(4) 0.0695(15) Uani 1 d . . . .
F5 F -0.0886(7) 0.59342(17) 0.7727(4) 0.085(2) Uani 1 d . . . .
F6 F 0.0983(6) 0.5963(2) 0.8482(5) 0.097(2) Uani 1 d . . . .
O8 O 0.0422(4) 0.48857(19) 0.7897(3) 0.0357(11) Uani 1 d . . . .
O9 O 0.0379(4) 0.50057(19) 0.9986(4) 0.0366(11) Uani 1 d . . . .
O12 O -0.1613(4) 0.49878(18) 0.8828(4) 0.0386(11) Uani 1 d . . . .
C53 C -0.0193(9) 0.5796(3) 0.8649(6) 0.051(2) Uani 1 d . . . .
S2 S 0.46797(13) 0.30854(5) 0.24464(12) 0.0215(3) Uani 1 d . . . .
F1 F 0.3746(4) 0.22205(16) 0.1517(4) 0.0538(11) Uani 1 d . . . .
F2 F 0.3608(6) 0.22582(18) 0.3396(4) 0.0768(17) Uani 1 d . . . .
F3 F 0.5450(5) 0.21021(16) 0.2616(4) 0.0638(13) Uani 1 d . . . .
O7 O 0.5331(4) 0.31488(16) 0.1366(3) 0.0261(9) Uani 1 d . . . .
O10 O 0.5498(3) 0.31593(15) 0.3494(3) 0.0221(8) Uani 1 d . . . .
O11 O 0.3422(4) 0.33207(17) 0.2509(4) 0.0356(11) Uani 1 d . . . .
C47 C 0.4334(8) 0.2378(3) 0.2496(6) 0.0442(19) Uani 1 d . . . .
C20A C 0.3652(13) 0.3022(4) 0.6626(7) 0.009(5) Uiso 0.40 d B 2 D .
C40B C 0.3317(12) 0.2495(4) 0.6520(6) 0.017(4) Uiso 0.40 d B 2 G .
H40B H 0.3054 0.2357 0.5779 0.021 Uiso 0.40 calc B 2 R .
C48B C 0.3367(12) 0.2171(3) 0.7498(8) 0.029(4) Uiso 0.40 d B 2 G U
H48B H 0.3138 0.1811 0.7426 0.034 Uiso 0.40 calc B 2 R .
C49B C 0.3751(11) 0.2373(3) 0.8583(6) 0.019(3) Uiso 0.40 d B 2 G U
H49B H 0.3785 0.2151 0.9251 0.023 Uiso 0.40 calc B 2 R .
C46B C 0.4086(11) 0.2900(3) 0.8688(7) 0.014(3) Uiso 0.40 d B 2 G U
H46B H 0.4349 0.3038 0.9429 0.017 Uiso 0.40 calc B 2 R .
C37B C 0.4037(13) 0.3224(3) 0.7710(9) 0.022(5) Uiso 0.40 d B 2 G .
H37B H 0.4266 0.3584 0.7782 0.026 Uiso 0.40 calc B 2 R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Co1 O6 76.17(12) . .
O1 Co1 N4 91.88(14) . 1_554
O1 Co1 N5 92.91(15) . .
O1 Co1 N6 90.05(15) . .
O3 Co1 O1 172.96(14) . .
O3 Co1 O6 96.82(13) . .
O3 Co1 N4 88.65(15) . 1_554
O3 Co1 N5 94.12(15) . .
O3 Co1 N6 89.75(15) . .
O6 Co1 N6 93.50(15) . .
N4 Co1 O6 89.44(15) 1_554 .
N4 Co1 N6 176.80(18) 1_554 .
N5 Co1 O6 168.96(15) . .
N5 Co1 N4 89.39(16) . 1_554
N5 Co1 N6 87.97(16) . .
O2 Co2 O4 75.92(12) 1_455 1_455
O2 Co2 N1 88.63(14) 1_455 .
O2 Co2 N2 94.78(15) 1_455 1_556
O2 Co2 N3 91.41(15) 1_455 2_546
O5 Co2 O2 173.15(14) . 1_455
O5 Co2 O4 98.38(13) . 1_455
O5 Co2 N1 88.26(14) . .
O5 Co2 N2 88.70(15) . 1_556
O5 Co2 N3 94.48(15) . 2_546
N1 Co2 O4 96.51(15) . 1_455
N1 Co2 N2 175.23(17) . 1_556
N2 Co2 O4 87.58(15) 1_556 1_455
N3 Co2 O4 166.91(15) 2_546 1_455
N3 Co2 N1 86.31(16) 2_546 .
N3 Co2 N2 90.25(16) 2_546 1_556
C12 O1 Co1 119.9(3) . .
C13 O2 Co2 119.2(3) . 1_655
C13 O3 Co1 135.1(3) . .
Co2 O4 H4 106(3) 1_655 .
C33 O4 Co2 116.2(3) . 1_655
C33 O4 H4 117.0(15) . .
C12 O5 Co2 134.0(3) . .
Co1 O6 H6 114(3) . .
C8 O6 Co1 116.0(3) . .
C8 O6 H6 117.0(16) . .
C9 N1 Co2 118.4(3) . .
C9 N1 C19 116.2(4) . .
C19 N1 Co2 125.1(3) . .
C23 N2 Co2 121.6(3) . 1_554
C39 N2 Co2 122.0(3) . 1_554
C39 N2 C23 116.3(4) . .
C5 N3 Co2 122.9(3) . 2_556
C21 N3 Co2 119.4(3) . 2_556
C21 N3 C5 117.6(4) . .
C15 N4 Co1 122.2(3) . 1_556
C17 N4 Co1 120.5(3) . 1_556
C17 N4 C15 117.3(4) . .
C28 N5 Co1 121.6(3) . .
C28 N5 C38 117.3(4) . .
C38 N5 Co1 121.0(3) . .
C7 N6 Co1 124.8(3) . .
C7 N6 C22 115.8(4) . .
C22 N6 Co1 119.4(3) . .
C3 C1 H1 119.7 . .
C9 C1 H1 119.7 . .
C9 C1 C3 120.5(5) . .
C6 C2 C3 121.5(5) . .
C6 C2 C16 116.4(5) . .
C16 C2 C3 122.1(5) . .
C1 C3 C2 122.5(4) . .
C1 C3 C11 115.8(5) . .
C11 C3 C2 121.7(4) . .
C18 C4 C25 122.0(4) . .
C18 C4 C34 117.1(5) . .
C34 C4 C25 120.9(4) . .
N3 C5 H5 118.5 . .
N3 C5 C18 123.0(5) . .
C18 C5 H5 118.5 . .
C2 C6 H6A 119.9 . .
C23 C6 C2 120.1(5) . .
C23 C6 H6A 119.9 . .
N6 C7 H7 118.1 . .
N6 C7 C35 123.8(5) . .
C35 C7 H7 118.1 . .
O6 C8 H8A 107.0 . .
O6 C8 H8B 109.0 . .
O6 C8 C12 108.5(4) . .
O6 C8 C20B 109.3(5) . .
O6 C8 C20A 111.5(6) . .
H8A C8 H8B 3.8 . .
C12 C8 H8A 107.0 . .
C12 C8 H8B 109.0 . .
C20B C8 H8A 107.0 . .
C20B C8 H8B 103.2 . .
C20B C8 C12 117.4(5) . .
C20B C8 C20A 8.1(7) . .
C20A C8 H8A 112.9 . .
C20A C8 H8B 109.0 . .
C20A C8 C12 109.7(6) . .
N1 C9 C1 123.5(5) . .
N1 C9 H9 118.2 . .
C1 C9 H9 118.2 . .
C30 C10 C24 121.8(4) . .
C32 C10 C24 121.5(5) . .
C32 C10 C30 116.7(5) . .
C3 C11 H11 120.0 . .
C19 C11 C3 120.1(5) . .
C19 C11 H11 120.0 . .
O1 C12 O5 126.5(4) . .
O1 C12 C8 119.2(4) . .
O5 C12 C8 114.3(4) . .
O2 C13 O3 125.6(4) . .
O2 C13 C33 120.1(4) . .
O3 C13 C33 114.3(5) . .
C25 C14 H14 120.4 . .
C28 C14 H14 120.4 . .
C28 C14 C25 119.1(5) . .
N4 C15 H15 118.0 . .
N4 C15 C30 123.9(5) . .
C30 C15 H15 118.0 . .
C2 C16 H16 120.1 . .
C39 C16 C2 119.9(5) . .
C39 C16 H16 120.1 . .
N4 C17 H17 118.6 . .
N4 C17 C32 122.8(5) . .
C32 C17 H17 118.6 . .
C4 C18 C5 119.9(5) . .
C4 C18 H18 120.1 . .
C5 C18 H18 120.1 . .
N1 C19 C11 123.8(5) . .
N1 C19 H19 118.1 . .
C11 C19 H19 118.1 . .
C37A C20B C8 119.0(5) . .
C37A C20B C40A 120.0 . .
C40A C20B C8 120.9(5) . .
C20B C37A H37A 120.0 . .
C46A C37A C20B 120.0 . .
C46A C37A H37A 120.0 . .
C37A C46A H46A 120.0 . .
C37A C46A C49A 120.0 . .
C49A C46A H46A 120.0 . .
C46A C49A H49A 120.0 . .
C48A C49A C46A 120.0 . .
C48A C49A H49A 120.0 . .
C49A C48A H48A 120.0 . .
C49A C48A C40A 120.0 . .
C40A C48A H48A 120.0 . .
C20B C40A H40A 120.0 . .
C48A C40A C20B 120.0 . .
C48A C40A H40A 120.0 . .
N3 C21 H21 118.8 . .
N3 C21 C34 122.5(5) . .
C34 C21 H21 118.8 . .
N6 C22 H22 118.0 . .
N6 C22 C27 124.1(5) . .
C27 C22 H22 118.0 . .
N2 C23 C6 123.3(5) . .
N2 C23 H23 118.3 . .
C6 C23 H23 118.3 . .
C27 C24 C10 122.2(5) . .
C27 C24 C35 116.6(5) . .
C35 C24 C10 121.2(4) . .
C14 C25 C4 121.5(4) . .
C26 C25 C4 121.5(4) . .
C26 C25 C14 117.0(5) . .
C25 C26 H26 120.0 . .
C38 C26 C25 120.0(5) . .
C38 C26 H26 120.0 . .
C22 C27 C24 119.9(5) . .
C22 C27 H27 120.1 . .
C24 C27 H27 120.1 . .
N5 C28 C14 123.6(5) . .
N5 C28 H28 118.2 . .
C14 C28 H28 118.2 . .
C31 C29 C33 120.0(5) . .
C36 C29 C31 118.8(5) . .
C36 C29 C33 121.2(5) . .
C10 C30 H30 120.5 . .
C15 C30 C10 119.0(5) . .
C15 C30 H30 120.5 . .
C29 C31 H31 120.4 . .
C42 C31 C29 119.2(6) . .
C42 C31 H31 120.4 . .
C10 C32 H32 119.9 . .
C17 C32 C10 120.2(5) . .
C17 C32 H32 119.9 . .
O4 C33 C13 108.4(4) . .
O4 C33 C29 109.9(4) . .
O4 C33 H33 108.2 . .
C13 C33 H33 108.2 . .
C29 C33 C13 113.7(4) . .
C29 C33 H33 108.2 . .
C4 C34 H34 120.0 . .
C21 C34 C4 120.0(5) . .
C21 C34 H34 120.0 . .
C7 C35 C24 119.7(5) . .
C7 C35 H35 120.2 . .
C24 C35 H35 120.2 . .
C29 C36 H36 119.3 . .
C29 C36 C41 121.5(5) . .
C41 C36 H36 119.3 . .
N5 C38 C26 122.9(5) . .
N5 C38 H38 118.6 . .
C26 C38 H38 118.6 . .
N2 C39 C16 123.9(5) . .
N2 C39 H39 118.1 . .
C16 C39 H39 118.1 . .
C36 C41 H41 120.6 . .
C36 C41 C44 118.8(6) . .
C44 C41 H41 120.6 . .
C31 C42 H42 119.1 . .
C44 C42 C31 121.7(6) . .
C44 C42 H42 119.1 . .
C41 C44 H44 120.0 . .
C42 C44 C41 119.9(5) . .
C42 C44 H44 120.0 . .
C45 C43 Cl1 118.6(5) . .
C51 C43 Cl1 120.9(6) . .
C51 C43 C45 120.4(7) . .
C43 C45 Cl2 121.6(5) . .
C50 C45 Cl2 119.2(6) . .
C50 C45 C43 119.2(7) . .
C45 C50 H50 120.3 . .
C54 C50 C45 119.4(8) . .
C54 C50 H50 120.3 . .
C43 C51 H51 119.9 . .
C43 C51 C52 120.3(8) . .
C52 C51 H51 119.9 . .
C51 C52 H52 120.7 . .
C54 C52 C51 118.6(8) . .
C54 C52 H52 120.7 . .
C50 C54 C52 122.0(8) . .
C50 C54 H54 119.0 . .
C52 C54 H54 119.0 . .
C56 C55 Cl3 120.6(4) . .
C56 C55 C60 120.0 . .
C60 C55 Cl3 119.4(4) . .
C55 C56 Cl4 121.8(4) . .
C55 C56 C57 120.0 . .
C57 C56 Cl4 118.1(4) . .
C56 C57 H57 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 H58 120.0 . .
C57 C58 C59 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 H59 120.0 . .
C58 C59 C60 120.0 . .
C60 C59 H59 120.0 . .
C55 C60 H60 120.0 . .
C59 C60 C55 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 Cl6 116.5(9) . .
C62 C61 C66 120.0 . .
C66 C61 Cl6 123.4(9) . .
C61 C62 Cl5 127.0(9) . .
C61 C62 C63 120.0 . .
C63 C62 Cl5 112.9(9) . .
C62 C63 H63 120.0 . .
C62 C63 C64 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 H65 120.0 . .
C64 C65 C66 120.0 . .
C66 C65 H65 120.0 . .
C61 C66 H66 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
O8 S1 C53 102.3(3) . .
O9 S1 O8 114.8(2) . .
O9 S1 O12 116.8(3) . .
O9 S1 C53 104.6(3) . .
O12 S1 O8 113.8(3) . .
O12 S1 C53 101.8(4) . .
F4 C53 S1 110.0(5) . .
F5 C53 S1 111.3(5) . .
F5 C53 F4 108.9(7) . .
F6 C53 S1 112.4(7) . .
F6 C53 F4 107.4(6) . .
F6 C53 F5 106.8(7) . .
O7 S2 O10 114.6(2) . .
O7 S2 O11 116.3(3) . .
O7 S2 C47 103.5(3) . .
O10 S2 C47 102.1(3) . .
O11 S2 O10 114.4(2) . .
O11 S2 C47 103.3(3) . .
F1 C47 S2 111.0(5) . .
F1 C47 F2 109.2(6) . .
F1 C47 F3 107.5(6) . .
F2 C47 S2 111.4(5) . .
F2 C47 F3 107.4(7) . .
F3 C47 S2 110.2(5) . .
C40B C20A C8 117.5(7) . .
C40B C20A C37B 120.0 . .
C37B C20A C8 122.5(7) . .
C20A C40B H40B 120.0 . .
C20A C40B C48B 120.0 . .
C48B C40B H40B 120.0 . .
C40B C48B H48B 120.0 . .
C49B C48B C40B 120.0 . .
C49B C48B H48B 120.0 . .
C48B C49B H49B 120.0 . .
C46B C49B C48B 120.0 . .
C46B C49B H49B 120.0 . .
C49B C46B H46B 120.0 . .
C49B C46B C37B 120.0 . .
C37B C46B H46B 120.0 . .
C20A C37B H37B 120.0 . .
C46B C37B C20A 120.0 . .
C46B C37B H37B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.097(3) .
Co1 O3 2.064(3) .
Co1 O6 2.161(4) .
Co1 N4 2.155(4) 1_554
Co1 N5 2.140(4) .
Co1 N6 2.163(4) .
Co2 O2 2.103(3) 1_455
Co2 O4 2.172(4) 1_455
Co2 O5 2.067(3) .
Co2 N1 2.155(4) .
Co2 N2 2.165(4) 1_556
Co2 N3 2.148(4) 2_546
O1 C12 1.240(6) .
O2 Co2 2.103(3) 1_655
O2 C13 1.260(6) .
O3 C13 1.276(6) .
O4 Co2 2.172(4) 1_655
O4 H4 0.868(19) .
O4 C33 1.445(6) .
O5 C12 1.258(6) .
O6 H6 0.888(19) .
O6 C8 1.440(6) .
N1 C9 1.346(6) .
N1 C19 1.347(7) .
N2 Co2 2.165(4) 1_554
N2 C23 1.345(7) .
N2 C39 1.343(7) .
N3 Co2 2.148(4) 2_556
N3 C5 1.347(7) .
N3 C21 1.338(7) .
N4 Co1 2.155(4) 1_556
N4 C15 1.337(7) .
N4 C17 1.333(7) .
N5 C28 1.330(7) .
N5 C38 1.347(7) .
N6 C7 1.337(7) .
N6 C22 1.345(7) .
C1 H1 0.9500 .
C1 C3 1.400(7) .
C1 C9 1.367(7) .
C2 C3 1.470(7) .
C2 C6 1.388(7) .
C2 C16 1.397(8) .
C3 C11 1.401(7) .
C4 C18 1.382(7) .
C4 C25 1.489(6) .
C4 C34 1.397(7) .
C5 H5 0.9500 .
C5 C18 1.388(7) .
C6 H6A 0.9500 .
C6 C23 1.387(7) .
C7 H7 0.9500 .
C7 C35 1.375(7) .
C8 H8A 1.0000 .
C8 H8B 1.0000 .
C8 C12 1.549(7) .
C8 C20B 1.496(6) .
C8 C20A 1.540(7) .
C9 H9 0.9500 .
C10 C24 1.484(7) .
C10 C30 1.399(7) .
C10 C32 1.393(7) .
C11 H11 0.9500 .
C11 C19 1.371(7) .
C13 C33 1.527(7) .
C14 H14 0.9500 .
C14 C25 1.400(7) .
C14 C28 1.389(7) .
C15 H15 0.9500 .
C15 C30 1.384(7) .
C16 H16 0.9500 .
C16 C39 1.377(8) .
C17 H17 0.9500 .
C17 C32 1.386(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20B C37A 1.3900 .
C20B C40A 1.3900 .
C37A H37A 0.9500 .
C37A C46A 1.3900 .
C46A H46A 0.9500 .
C46A C49A 1.3900 .
C49A H49A 0.9500 .
C49A C48A 1.3900 .
C48A H48A 0.9500 .
C48A C40A 1.3900 .
C40A H40A 0.9500 .
C21 H21 0.9500 .
C21 C34 1.392(7) .
C22 H22 0.9500 .
C22 C27 1.371(7) .
C23 H23 0.9500 .
C24 C27 1.382(7) .
C24 C35 1.398(7) .
C25 C26 1.390(7) .
C26 H26 0.9500 .
C26 C38 1.379(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C31 1.403(7) .
C29 C33 1.512(7) .
C29 C36 1.386(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C42 1.384(8) .
C32 H32 0.9500 .
C33 H33 1.0000 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C36 C41 1.388(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C41 H41 0.9500 .
C41 C44 1.399(9) .
C42 H42 0.9500 .
C42 C44 1.361(10) .
C44 H44 0.9500 .
Cl1 C43 1.747(7) .
Cl2 C45 1.707(8) .
C43 C45 1.397(8) .
C43 C51 1.368(8) .
C45 C50 1.374(7) .
C50 H50 0.9500 .
C50 C54 1.370(8) .
C51 H51 0.9500 .
C51 C52 1.381(8) .
C52 H52 0.9500 .
C52 C54 1.374(9) .
C54 H54 0.9500 .
Cl3 C55 1.762(5) .
Cl4 C56 1.709(6) .
Cl5 C62 1.726(7) .
Cl6 C61 1.715(7) .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 H57 0.9500 .
C57 C58 1.3900 .
C58 H58 0.9500 .
C58 C59 1.3900 .
C59 H59 0.9500 .
C59 C60 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 H63 0.9500 .
C63 C64 1.3900 .
C64 H64 0.9500 .
C64 C65 1.3900 .
C65 H65 0.9500 .
C65 C66 1.3900 .
C66 H66 0.9500 .
S1 O8 1.436(4) .
S1 O9 1.421(4) .
S1 O12 1.424(4) .
S1 C53 1.832(8) .
F4 C53 1.332(9) .
F5 C53 1.308(9) .
F6 C53 1.307(10) .
S2 O7 1.430(4) .
S2 O10 1.461(4) .
S2 O11 1.436(4) .
S2 C47 1.836(7) .
F1 C47 1.322(9) .
F2 C47 1.324(8) .
F3 C47 1.357(9) .
C20A C40B 1.3900 .
C20A C37B 1.3900 .
C40B H40B 0.9500 .
C40B C48B 1.3900 .
C48B H48B 0.9500 .
C48B C49B 1.3900 .
C49B H49B 0.9500 .
C49B C46B 1.3900 .
C46B H46B 0.9500 .
C46B C37B 1.3900 .
C37B H37B 0.9500 .
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
Co1 O1 C12 O5 179.8(3) .
Co1 O1 C12 C8 -1.9(5) .
Co1 O3 C13 O2 10.3(7) .
Co1 O3 C13 C33 -167.9(3) .
Co1 O6 C8 C12 3.4(5) .
Co1 O6 C8 C20B -125.8(4) .
Co1 O6 C8 C20A -117.5(6) .
Co1 N4 C15 C30 177.3(4) 1_556
Co1 N4 C17 C32 -177.1(4) 1_556
Co1 N5 C28 C14 -174.4(4) .
Co1 N5 C38 C26 176.3(4) .
Co1 N6 C7 C35 -176.9(4) .
Co1 N6 C22 C27 176.5(5) .
Co2 O2 C13 O3 -179.0(3) 1_655
Co2 O2 C13 C33 -0.9(5) 1_655
Co2 O4 C33 C13 3.6(5) 1_655
Co2 O4 C33 C29 -121.3(4) 1_655
Co2 O5 C12 O1 1.7(7) .
Co2 O5 C12 C8 -176.7(3) .
Co2 N1 C9 C1 -177.5(4) .
Co2 N1 C19 C11 177.1(4) .
Co2 N2 C23 C6 -175.2(4) 1_554
Co2 N2 C39 C16 173.9(5) 1_554
Co2 N3 C5 C18 177.5(4) 2_556
Co2 N3 C21 C34 -177.2(4) 2_556
O1 Co1 O3 C13 0.0(14) .
O1 Co1 O6 C8 -3.4(3) .
O1 Co1 N5 C28 -4.7(4) .
O1 Co1 N5 C38 179.2(4) .
O1 Co1 N6 C7 158.0(4) .
O1 Co1 N6 C22 -21.6(4) .
O2 Co2 O5 C12 21.8(14) 1_455
O2 Co2 N1 C9 -39.6(4) 1_455
O2 Co2 N1 C19 146.6(4) 1_455
O2 C13 C33 O4 -1.9(6) .
O2 C13 C33 C29 120.7(5) .
O3 Co1 O1 C12 -2.3(13) .
O3 Co1 O6 C8 176.0(3) .
O3 Co1 N5 C28 175.7(4) .
O3 Co1 N5 C38 -0.3(4) .
O3 Co1 N6 C7 -14.9(4) .
O3 Co1 N6 C22 165.4(4) .
O3 C13 C33 O4 176.4(4) .
O3 C13 C33 C29 -60.9(6) .
O4 Co2 O5 C12 -11.5(4) 1_455
O4 Co2 N1 C9 -115.3(4) 1_455
O4 Co2 N1 C19 70.9(4) 1_455
O5 Co2 N1 C9 146.5(4) .
O5 Co2 N1 C19 -27.3(4) .
O6 Co1 O1 C12 2.9(3) .
O6 Co1 O3 C13 -5.2(4) .
O6 Co1 N5 C28 3.2(10) .
O6 Co1 N5 C38 -172.8(7) .
O6 Co1 N6 C7 81.9(4) .
O6 Co1 N6 C22 -97.8(4) .
O6 C8 C12 O1 -1.1(6) .
O6 C8 C12 O5 177.4(4) .
O6 C8 C20B C37A 48.4(6) .
O6 C8 C20B C40A -130.3(5) .
O6 C8 C20A C40B -134.9(6) .
O6 C8 C20A C37B 44.5(9) .
N1 Co2 O5 C12 84.8(4) .
N2 Co2 O5 C12 -98.9(4) 1_556
N2 Co2 N1 C9 96.0(19) 1_556
N2 Co2 N1 C19 -78(2) 1_556
N3 Co2 O5 C12 171.0(4) 2_546
N3 Co2 N1 C9 51.9(4) 2_546
N3 Co2 N1 C19 -121.9(4) 2_546
N3 C5 C18 C4 -0.6(8) .
N3 C21 C34 C4 -0.3(9) .
N4 Co1 O1 C12 91.9(3) 1_554
N4 Co1 O3 C13 -94.4(4) 1_554
N4 Co1 O6 C8 -95.5(3) 1_554
N4 Co1 N5 C28 87.1(4) 1_554
N4 Co1 N5 C38 -88.9(4) 1_554
N4 Co1 N6 C7 -75(3) 1_554
N4 Co1 N6 C22 105(3) 1_554
N4 C15 C30 C10 0.5(8) .
N4 C17 C32 C10 -0.9(8) .
N5 Co1 O1 C12 -178.7(3) .
N5 Co1 O3 C13 176.3(4) .
N5 Co1 O6 C8 -11.6(9) .
N5 Co1 N6 C7 -109.1(4) .
N5 Co1 N6 C22 71.3(4) .
N6 Co1 O1 C12 -90.7(3) .
N6 Co1 O3 C13 88.3(4) .
N6 Co1 O6 C8 85.8(3) .
N6 Co1 N5 C28 -94.7(4) .
N6 Co1 N5 C38 89.3(4) .
N6 C7 C35 C24 0.0(9) .
N6 C22 C27 C24 0.7(9) .
C1 C3 C11 C19 0.1(8) .
C2 C3 C11 C19 -180.0(5) .
C2 C6 C23 N2 2.6(8) .
C2 C16 C39 N2 0.0(10) .
C3 C1 C9 N1 1.6(8) .
C3 C2 C6 C23 176.2(5) .
C3 C2 C16 C39 -177.4(5) .
C3 C11 C19 N1 -1.8(8) .
C4 C25 C26 C38 -175.1(5) .
C5 N3 C21 C34 -0.3(8) .
C6 C2 C3 C1 20.7(8) .
C6 C2 C3 C11 -159.3(5) .
C6 C2 C16 C39 3.1(8) .
C7 N6 C22 C27 -3.2(8) .
C8 C20B C37A C46A -178.7(8) .
C8 C20B C40A C48A 178.6(8) .
C8 C20A C40B C48B 179.4(10) .
C8 C20A C37B C46B -179.4(11) .
C9 N1 C19 C11 3.2(8) .
C9 C1 C3 C2 -179.9(5) .
C9 C1 C3 C11 0.0(8) .
C10 C24 C27 C22 -178.4(5) .
C10 C24 C35 C7 178.1(5) .
C12 C8 C20B C37A -75.8(6) .
C12 C8 C20B C40A 105.6(6) .
C12 C8 C20A C40B 104.8(7) .
C12 C8 C20A C37B -75.8(8) .
C14 C25 C26 C38 3.2(8) .
C15 N4 C17 C32 0.6(8) .
C16 C2 C3 C1 -158.8(6) .
C16 C2 C3 C11 21.3(8) .
C16 C2 C6 C23 -4.3(8) .
C17 N4 C15 C30 -0.4(8) .
C18 C4 C25 C14 -152.3(5) .
C18 C4 C25 C26 25.9(7) .
C18 C4 C34 C21 0.4(8) .
C19 N1 C9 C1 -3.1(7) .
C20B C8 C12 O1 123.4(5) .
C20B C8 C12 O5 -58.1(6) .
C20B C8 C20A C40B -59(5) .
C20B C8 C20A C37B 120(5) .
C20B C37A C46A C49A 0.0 .
C37A C20B C40A C48A 0.0 .
C37A C46A C49A C48A 0.0 .
C46A C49A C48A C40A 0.0 .
C49A C48A C40A C20B 0.0 .
C40A C20B C37A C46A 0.0 .
C21 N3 C5 C18 0.8(8) .
C22 N6 C7 C35 2.8(8) .
C23 N2 C39 C16 -1.9(9) .
C24 C10 C30 C15 179.3(5) .
C24 C10 C32 C17 -179.0(5) .
C25 C4 C18 C5 179.8(5) .
C25 C4 C34 C21 -179.4(5) .
C25 C14 C28 N5 -1.0(8) .
C25 C26 C38 N5 -2.6(8) .
C27 C24 C35 C7 -2.5(8) .
C28 N5 C38 C26 0.1(8) .
C28 C14 C25 C4 176.8(5) .
C28 C14 C25 C26 -1.4(7) .
C29 C31 C42 C44 0.2(9) .
C29 C36 C41 C44 0.0(9) .
C30 C10 C24 C27 -19.1(8) .
C30 C10 C24 C35 160.3(5) .
C30 C10 C32 C17 1.0(8) .
C31 C29 C33 O4 -134.5(5) .
C31 C29 C33 C13 103.7(5) .
C31 C29 C36 C41 1.7(8) .
C31 C42 C44 C41 1.5(9) .
C32 C10 C24 C27 160.9(6) .
C32 C10 C24 C35 -19.7(8) .
C32 C10 C30 C15 -0.8(8) .
C33 C29 C31 C42 176.9(5) .
C33 C29 C36 C41 -177.0(5) .
C34 C4 C18 C5 0.1(8) .
C34 C4 C25 C14 27.4(7) .
C34 C4 C25 C26 -154.4(5) .
C35 C24 C27 C22 2.1(8) .
C36 C29 C31 C42 -1.8(8) .
C36 C29 C33 O4 44.1(6) .
C36 C29 C33 C13 -77.7(6) .
C36 C41 C44 C42 -1.6(9) .
C38 N5 C28 C14 1.7(8) .
C39 N2 C23 C6 0.6(8) .
Cl1 C43 C45 Cl2 3.6(8) .
Cl1 C43 C45 C50 -178.4(5) .
Cl1 C43 C51 C52 179.1(6) .
Cl2 C45 C50 C54 176.1(6) .
C43 C45 C50 C54 -2.0(10) .
C43 C51 C52 C54 0.5(13) .
C45 C43 C51 C52 0.0(11) .
C45 C50 C54 C52 2.6(12) .
C51 C43 C45 Cl2 -177.4(5) .
C51 C43 C45 C50 0.7(10) .
C51 C52 C54 C50 -1.8(13) .
Cl3 C55 C56 Cl4 2.4(6) .
Cl3 C55 C56 C57 -176.5(7) .
Cl3 C55 C60 C59 176.6(6) .
Cl4 C56 C57 C58 -179.0(6) .
Cl5 C62 C63 C64 -176.6(12) .
Cl6 C61 C62 Cl5 -7.5(14) .
Cl6 C61 C62 C63 176.5(14) .
Cl6 C61 C66 C65 -176.2(15) .
C55 C56 C57 C58 0.0 .
C56 C55 C60 C59 0.0 .
C56 C57 C58 C59 0.0 .
C57 C58 C59 C60 0.0 .
C58 C59 C60 C55 0.0 .
C60 C55 C56 Cl4 178.9(6) .
C60 C55 C56 C57 0.0 .
C61 C62 C63 C64 0.0 .
C62 C61 C66 C65 0.0 .
C62 C63 C64 C65 0.0 .
C63 C64 C65 C66 0.0 .
C64 C65 C66 C61 0.0 .
C66 C61 C62 Cl5 176.0(13) .
C66 C61 C62 C63 0.0 .
O8 S1 C53 F4 -171.5(5) .
O8 S1 C53 F5 67.7(7) .
O8 S1 C53 F6 -52.0(6) .
O9 S1 C53 F4 -51.4(6) .
O9 S1 C53 F5 -172.2(6) .
O9 S1 C53 F6 68.1(6) .
O12 S1 C53 F4 70.6(6) .
O12 S1 C53 F5 -50.1(7) .
O12 S1 C53 F6 -169.9(5) .
O7 S2 C47 F1 -51.7(6) .
O7 S2 C47 F2 -173.6(6) .
O7 S2 C47 F3 67.2(5) .
O10 S2 C47 F1 -171.0(5) .
O10 S2 C47 F2 67.1(6) .
O10 S2 C47 F3 -52.1(5) .
O11 S2 C47 F1 69.9(5) .
O11 S2 C47 F2 -52.0(7) .
O11 S2 C47 F3 -171.1(5) .
C20A C8 C12 O1 120.9(6) .
C20A C8 C12 O5 -60.6(7) .
C20A C8 C20B C37A -59(5) .
C20A C8 C20B C40A 123(5) .
C20A C40B C48B C49B 0.0 .
C40B C20A C37B C46B 0.0 .
C40B C48B C49B C46B 0.0 .
C48B C49B C46B C37B 0.0 .
C49B C46B C37B C20A 0.0 .
C37B C20A C40B C48B 0.0 .
