#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123399.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_4123399
loop_
_publ_author_name
'Gan, Quan'
'Ronson, Tanya K.'
'Vosburg, David A.'
'Thoburn, John D.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Cooperative loading and release behavior of a metal-organic receptor.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/ja5120437
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C171 H114 Cd4 Co2 F21 N16 O21 S7, (C F3 S O3), 2(C2 H3 N)'
_chemical_formula_sum            'C174 H120 Cd4 Co2 F24 N18 O24 S8'
_chemical_formula_weight         4126.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 126.262(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.8380(19)
_cell_length_b                   18.8938(8)
_cell_length_c                   33.2330(16)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.527
_cell_measurement_theta_min      4.827
_cell_volume                     20169.5(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            99835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.150
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.882
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     1716
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²+220.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3459
_refine_ls_wR_factor_ref         0.3659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7729
_reflns_number_total             10535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5120437_si_003.cif
_cod_data_source_block           gf7_sq_d
_cod_depositor_comments
'Adding full bibliography for 4123396--4123399.cif.'
_cod_original_cell_volume        20169.4(17)
_cod_database_code               4123399
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50647(8) -0.06267(11) 0.62326(8) 0.1140(10) Uani 1 1 d . . . . .
Cd1 Cd 0.61323(3) 0.56303(5) 0.68032(4) 0.0801(5) Uani 1 1 d . . . . .
Cd2 Cd 0.21854(4) 0.19442(8) 0.40917(5) 0.1108(6) Uani 1 1 d . . . . .
N2 N 0.1972(5) 0.0816(8) 0.4198(6) 0.109(4) Uani 1 1 d . U . . .
N3 N 0.6109(4) 0.4459(5) 0.7034(4) 0.070(3) Uani 1 1 d . U . . .
N4 N 0.6794(3) 0.5150(6) 0.7209(4) 0.069(3) Uani 1 1 d . U . . .
N5 N 0.7444(3) -0.1781(7) 0.6217(4) 0.080(3) Uani 1 1 d . U . . .
N6 N 0.7674(4) -0.3056(7) 0.6101(5) 0.094(3) Uani 1 1 d . U . . .
N7 N 0.4239(4) -0.5050(6) 0.3980(4) 0.082(3) Uani 1 1 d . U . . .
N8 N 0.4549(4) -0.5985(6) 0.3655(4) 0.089(3) Uani 1 1 d . U . . .
N1 N 0.1496(3) 0.1829(7) 0.3468(4) 0.119(4) Uani 1 1 d G U . . .
C1 C 0.1256(4) 0.2350(6) 0.3115(5) 0.133(6) Uani 1 1 d G U . . .
H1 H 0.1385 0.2760 0.3099 0.159 Uiso 1 1 calc R U . . .
C2 C 0.0826(4) 0.2270(8) 0.2787(4) 0.132(5) Uani 1 1 d G U . . .
H2 H 0.0662 0.2626 0.2546 0.158 Uiso 1 1 calc R U . . .
C3 C 0.0637(3) 0.1670(9) 0.2811(4) 0.137(6) Uani 1 1 d G U . . .
H3 H 0.0344 0.1615 0.2587 0.164 Uiso 1 1 calc R U . . .
C4 C 0.0878(4) 0.1149(7) 0.3164(5) 0.131(5) Uani 1 1 d G U . . .
H4 H 0.0749 0.0738 0.3181 0.157 Uiso 1 1 calc R U . . .
C5 C 0.1307(4) 0.1228(6) 0.3492(4) 0.113(4) Uani 1 1 d G U . . .
C6 C 0.1566(6) 0.0751(12) 0.3856(7) 0.115(5) Uani 1 1 d . U . . .
H6 H 0.1442 0.0327 0.3863 0.138 Uiso 1 1 calc R U . . .
C7 C 0.2219(6) 0.0335(11) 0.4570(8) 0.112(5) Uani 1 1 d . U . . .
C8 C 0.2089(7) -0.0086(12) 0.4778(8) 0.125(5) Uani 1 1 d . U . . .
H8 H 0.1809 -0.0050 0.4671 0.150 Uiso 1 1 calc R U . . .
C9 C 0.2347(7) -0.0562(11) 0.5138(8) 0.123(5) Uani 1 1 d . U . . .
H9 H 0.2250 -0.0844 0.5288 0.147 Uiso 1 1 calc R U . . .
C10 C 0.2748(7) -0.0634(10) 0.5286(8) 0.119(5) Uani 1 1 d . U . . .
H10 H 0.2921 -0.0997 0.5514 0.142 Uiso 1 1 calc R U . . .
C11 C 0.2905(6) -0.0168(9) 0.5098(7) 0.103(4) Uani 1 1 d . U . . .
C12 C 0.2629(6) 0.0309(9) 0.4742(6) 0.099(4) Uani 1 1 d . U . . .
H12 H 0.2724 0.0631 0.4609 0.119 Uiso 1 1 calc R U . . .
C13 C 0.3343(6) -0.0189(9) 0.5268(6) 0.099(4) Uani 1 1 d . U . . .
C14 C 0.3581(6) -0.0835(9) 0.5407(7) 0.109(5) Uani 1 1 d . U . . .
H14 H 0.3461 -0.1266 0.5413 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3936(6) -0.0841(9) 0.5518(6) 0.100(4) Uani 1 1 d . U . . .
H15 H 0.4084 -0.1275 0.5623 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4141(5) -0.0217(8) 0.5496(5) 0.091(4) Uani 1 1 d . U . . .
C17 C 0.3926(5) 0.0406(8) 0.5393(6) 0.093(4) Uani 1 1 d . U . . .
H17 H 0.4059 0.0836 0.5414 0.111 Uiso 1 1 calc R U . . .
C18 C 0.3534(5) 0.0435(8) 0.5263(6) 0.093(4) Uani 1 1 d . U . . .
H18 H 0.3389 0.0873 0.5169 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4552(5) -0.0251(8) 0.5604(5) 0.088(3) Uani 1 1 d . U . . .
C20 C 0.4912(5) 0.0242(8) 0.5810(5) 0.092(4) Uani 1 1 d . U . . .
C21 C 0.5126(5) -0.0257(8) 0.5699(5) 0.092(4) Uani 1 1 d . U . . .
C22 C 0.4760(5) -0.0746(8) 0.5501(5) 0.091(4) Uani 1 1 d . U . . .
C23 C 0.4988(4) 0.0987(8) 0.5988(5) 0.083(3) Uani 1 1 d . U . . .
C24 C 0.4844(5) 0.1265(8) 0.6247(5) 0.086(4) Uani 1 1 d . U . . .
H24 H 0.4687 0.0973 0.6313 0.104 Uiso 1 1 calc R U . . .
C25 C 0.4923(4) 0.1952(7) 0.6409(5) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.4821 0.2132 0.6584 0.096 Uiso 1 1 calc R U . . .
C26 C 0.5150(4) 0.2384(7) 0.6321(5) 0.073(3) Uani 1 1 d . U . . .
C27 C 0.5297(4) 0.2113(7) 0.6062(5) 0.078(3) Uani 1 1 d . U . . .
H27 H 0.5456 0.2399 0.5998 0.093 Uiso 1 1 calc R U . . .
C28 C 0.5207(4) 0.1423(8) 0.5903(5) 0.080(3) Uani 1 1 d . U . . .
H28 H 0.5304 0.1242 0.5722 0.096 Uiso 1 1 calc R U . . .
C29 C 0.5255(4) 0.3143(7) 0.6516(5) 0.076(3) Uani 1 1 d . U . . .
C30 C 0.4965(5) 0.3528(8) 0.6523(6) 0.084(4) Uani 1 1 d . U . . .
H30 H 0.4705 0.3319 0.6409 0.101 Uiso 1 1 calc R U . . .
C31 C 0.5048(5) 0.4223(7) 0.6697(6) 0.084(4) Uani 1 1 d . U . . .
H31 H 0.4845 0.4498 0.6692 0.101 Uiso 1 1 calc R U . . .
C32 C 0.5436(5) 0.4500(8) 0.6879(5) 0.079(3) Uani 1 1 d . U . . .
H32 H 0.5501 0.4965 0.7013 0.094 Uiso 1 1 calc R U . . .
C33 C 0.5731(4) 0.4131(7) 0.6874(5) 0.074(3) Uani 1 1 d . U . . .
C34 C 0.5641(4) 0.3423(7) 0.6689(5) 0.071(3) Uani 1 1 d . U . . .
H34 H 0.5839 0.3151 0.6684 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6443(4) 0.4119(7) 0.7201(5) 0.072(3) Uani 1 1 d . U . . .
H35 H 0.6446 0.3624 0.7254 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6822(4) 0.4451(7) 0.7314(5) 0.068(3) Uani 1 1 d . U . . .
C37 C 0.7188(4) 0.4068(8) 0.7517(5) 0.077(3) Uani 1 1 d . U . . .
H37 H 0.7203 0.3581 0.7596 0.092 Uiso 1 1 calc R U . . .
C38 C 0.7527(5) 0.4417(8) 0.7601(5) 0.082(4) Uani 1 1 d . U . . .
H38 H 0.7780 0.4168 0.7738 0.099 Uiso 1 1 calc R U . . .
C39 C 0.7501(5) 0.5119(8) 0.7488(5) 0.080(3) Uani 1 1 d . U . . .
H39 H 0.7729 0.5365 0.7534 0.097 Uiso 1 1 calc R U . . .
C40 C 0.7124(5) 0.5459(8) 0.7302(5) 0.074(3) Uani 1 1 d . U . . .
H40 H 0.7108 0.5953 0.7241 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5520(5) -0.0275(7) 0.5782(5) 0.089(4) Uani 1 1 d . U . . .
C42 C 0.5602(5) -0.0694(7) 0.5500(5) 0.090(4) Uani 1 1 d . U . . .
H42 H 0.5379 -0.0968 0.5238 0.107 Uiso 1 1 calc R U . . .
C43 C 0.5963(5) -0.0736(8) 0.5571(5) 0.089(4) Uani 1 1 d . U . . .
H43 H 0.5997 -0.1034 0.5367 0.107 Uiso 1 1 calc R U . . .
C44 C 0.6306(5) -0.0321(8) 0.5964(5) 0.085(3) Uani 1 1 d . U . . .
C45 C 0.5842(5) 0.0121(8) 0.6162(6) 0.091(4) Uani 1 1 d . U . . .
H45 H 0.5806 0.0386 0.6377 0.109 Uiso 1 1 calc R U . . .
C46 C 0.6216(5) 0.0129(8) 0.6227(6) 0.091(4) Uani 1 1 d . U . . .
H46 H 0.6423 0.0453 0.6460 0.109 Uiso 1 1 calc R U . . .
C47 C 0.6722(5) -0.0378(8) 0.6088(5) 0.086(3) Uani 1 1 d . U . . .
C48 C 0.6877(5) -0.1033(8) 0.6086(5) 0.090(4) Uani 1 1 d . U . . .
H48 H 0.6706 -0.1441 0.5987 0.107 Uiso 1 1 calc R U . . .
C49 C 0.7280(5) -0.1098(8) 0.6227(5) 0.086(4) Uani 1 1 d . U . . .
C50 C 0.7529(5) -0.0498(8) 0.6369(5) 0.090(4) Uani 1 1 d . U . . .
H50 H 0.7809 -0.0539 0.6481 0.109 Uiso 1 1 calc R U . . .
C51 C 0.7362(6) 0.0173(8) 0.6347(6) 0.097(4) Uani 1 1 d . U . . .
H51 H 0.7527 0.0585 0.6426 0.117 Uiso 1 1 calc R U . . .
C52 C 0.6977(5) 0.0234(8) 0.6216(6) 0.093(4) Uani 1 1 d . U . . .
H52 H 0.6870 0.0688 0.6207 0.112 Uiso 1 1 calc R U . . .
C53 C 0.7344(4) -0.2330(8) 0.6335(5) 0.081(4) Uani 1 1 d . U . . .
H53 H 0.7193 -0.2284 0.6472 0.097 Uiso 1 1 calc R U . . .
C54 C 0.7452(5) -0.3033(8) 0.6268(5) 0.083(3) Uani 1 1 d . U . . .
C55 C 0.7332(5) -0.3618(8) 0.6381(6) 0.093(4) Uani 1 1 d . U . . .
H55 H 0.7178 -0.3573 0.6514 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7430(6) -0.4300(10) 0.6304(7) 0.114(5) Uani 1 1 d . U . . .
H56 H 0.7334 -0.4712 0.6371 0.137 Uiso 1 1 calc R U . . .
C57 C 0.7663(6) -0.4350(11) 0.6133(8) 0.119(5) Uani 1 1 d . U . . .
H57 H 0.7743 -0.4801 0.6090 0.142 Uiso 1 1 calc R U . . .
C58 C 0.7788(6) -0.3728(11) 0.6018(7) 0.115(5) Uani 1 1 d . U . . .
H58 H 0.7945 -0.3757 0.5887 0.138 Uiso 1 1 calc R U . . .
C59 C 0.4613(4) -0.1423(7) 0.5223(5) 0.087(4) Uani 1 1 d . U . . .
C60 C 0.4204(5) -0.1469(8) 0.4807(5) 0.091(4) Uani 1 1 d . U . . .
H60 H 0.4032 -0.1060 0.4684 0.110 Uiso 1 1 calc R U . . .
C61 C 0.4045(5) -0.2112(8) 0.4569(5) 0.092(5) Uani 1 1 d . U . . .
H61 H 0.3757 -0.2140 0.4301 0.111 Uiso 1 1 calc R U . . .
C62 C 0.4282(5) -0.2707(8) 0.4699(5) 0.083(4) Uani 1 1 d . U . . .
C63 C 0.4695(4) -0.2654(7) 0.5082(5) 0.079(4) Uani 1 1 d . U . . .
H63 H 0.4867 -0.3060 0.5177 0.095 Uiso 1 1 calc R U . . .
C64 C 0.4871(5) -0.2022(7) 0.5340(5) 0.083(4) Uani 1 1 d . U . . .
H64 H 0.5163 -0.1992 0.5592 0.099 Uiso 1 1 calc R U . . .
C64A C 0.5408(7) -0.0441(12) 0.6970(6) 0.128(6) Uani 1 1 d . U . . .
H64A H 0.5500 0.0015 0.7116 0.153 Uiso 1 1 calc R U . . .
C65 C 0.4091(5) -0.3398(8) 0.4461(5) 0.089(4) Uani 1 1 d . U . . .
C66 C 0.3702(5) -0.3592(9) 0.4377(7) 0.107(5) Uani 1 1 d . U . . .
H66 H 0.3583 -0.3270 0.4479 0.129 Uiso 1 1 calc R U . . .
C67 C 0.3497(6) -0.4216(9) 0.4158(7) 0.105(5) Uani 1 1 d . U . . .
H67 H 0.3237 -0.4321 0.4096 0.126 Uiso 1 1 calc R U . . .
C68 C 0.3690(5) -0.4689(9) 0.4032(6) 0.096(4) Uani 1 1 d . U . . .
H68 H 0.3556 -0.5122 0.3872 0.116 Uiso 1 1 calc R U . . .
C69 C 0.4079(5) -0.4537(7) 0.4136(5) 0.078(3) Uani 1 1 d . U . . .
C70 C 0.4276(5) -0.3886(8) 0.4351(5) 0.082(4) Uani 1 1 d . U . . .
H70 H 0.4539 -0.3787 0.4419 0.099 Uiso 1 1 calc R U . . .
C71 C 0.4639(5) -0.5117(8) 0.4235(5) 0.079(4) Uani 1 1 d . U . . .
H71 H 0.4817 -0.4838 0.4526 0.095 Uiso 1 1 calc R U . . .
C72 C 0.4822(5) -0.5628(8) 0.4076(5) 0.085(4) Uani 1 1 d . U . . .
C73 C 0.5254(5) -0.5693(9) 0.4343(7) 0.100(4) Uani 1 1 d . U . . .
H73 H 0.5439 -0.5413 0.4631 0.120 Uiso 1 1 calc R U . . .
C74 C 0.5402(6) -0.6185(10) 0.4171(7) 0.109(5) Uani 1 1 d . U . . .
H74 H 0.5693 -0.6274 0.4359 0.131 Uiso 1 1 calc R U . . .
C75 C 0.5149(6) -0.6522(10) 0.3757(7) 0.107(5) Uani 1 1 d . U . . .
H75 H 0.5257 -0.6824 0.3630 0.129 Uiso 1 1 calc R U . . .
C76 C 0.4722(5) -0.6448(8) 0.3496(6) 0.094(4) Uani 1 1 d . U . . .
H76 H 0.4542 -0.6719 0.3202 0.113 Uiso 1 1 calc R U . . .
C80 C 0.5335(8) -0.1496(12) 0.6663(8) 0.129(6) Uani 1 1 d . U . . .
H80 H 0.5389 -0.1918 0.6554 0.155 Uiso 1 1 calc R U . . .
C81 C 0.5626(7) -0.0918(12) 0.6863(7) 0.131(5) Uani 1 1 d . U . . .
H81 H 0.5884 -0.0868 0.6911 0.157 Uiso 1 1 calc R U . . .
C82 C 0.5053(8) -0.0753(13) 0.6827(8) 0.134(6) Uani 1 1 d . U . . .
H82 H 0.4848 -0.0545 0.6851 0.161 Uiso 1 1 calc R U . . .
C83 C 0.5024(8) -0.1431(13) 0.6637(8) 0.135(6) Uani 1 1 d . U . . .
H83 H 0.4806 -0.1765 0.6515 0.162 Uiso 1 1 calc R U . . .
S1 S 0.62655(13) 0.7182(2) 0.63781(17) 0.0955(14) Uani 1 1 d . . . . .
C101 C 0.6482(6) 0.7829(10) 0.6885(8) 0.107(5) Uani 1 1 d . U . . .
O1 O 0.6425(3) 0.6514(5) 0.6641(4) 0.094(3) Uani 1 1 d . U . . .
O2 O 0.6444(3) 0.7351(6) 0.6126(4) 0.104(3) Uani 1 1 d . U . . .
O3 O 0.5833(3) 0.7280(6) 0.6108(4) 0.110(4) Uani 1 1 d . . . . .
F1 F 0.6381(4) 0.8481(5) 0.6704(5) 0.144(4) Uani 1 1 d . U . . .
F2 F 0.6361(4) 0.7707(6) 0.7164(4) 0.133(3) Uani 1 1 d . U . . .
F3 F 0.6915(3) 0.7812(5) 0.7150(4) 0.142(4) Uani 1 1 d . U . . .
S3 S 0.30858(13) 0.2560(3) 0.51677(19) 0.108(2) Uani 0.480(8) 1 d DG U P A 1
O8 O 0.3016(3) 0.3257(4) 0.4952(4) 0.119(5) Uiso 0.480(8) 1 d DG U P A 1
O7 O 0.3029(2) 0.2500(5) 0.5557(3) 0.109(3) Uiso 0.480(8) 1 d DG U P A 1
O9 O 0.29259(17) 0.1978(4) 0.4818(2) 0.115(4) Uani 0.480(8) 1 d DG U P A 1
C103 C 0.36558(13) 0.2453(4) 0.5517(2) 0.113(3) Uiso 0.480(8) 1 d DG U P A 1
F9 F 0.37863(19) 0.1826(5) 0.5749(3) 0.143(6) Uiso 0.480(8) 1 d DG U P A 1
F7 F 0.3776(2) 0.2493(6) 0.5217(4) 0.144(6) Uiso 0.480(8) 1 d DG U P A 1
F8 F 0.38660(19) 0.2952(6) 0.5867(3) 0.134(6) Uiso 0.480(8) 1 d DG U P A 1
S3' S 0.30722(13) 0.2310(3) 0.52209(19) 0.104(2) Uani 0.520(8) 1 d DG U P A 2
O8' O 0.28586(18) 0.1890(4) 0.4770(3) 0.119(4) Uani 0.520(8) 1 d DG U P A 2
O7' O 0.28609(19) 0.2950(4) 0.5194(3) 0.116(3) Uiso 0.520(8) 1 d DG U P A 2
O9' O 0.3270(2) 0.1915(5) 0.5681(3) 0.133(5) Uiso 0.520(8) 1 d DG U P A 2
C203 C 0.35229(17) 0.2659(4) 0.5255(2) 0.114(3) Uiso 0.520(8) 1 d DG U P A 2
F9' F 0.3766(2) 0.3071(5) 0.5656(3) 0.139(6) Uiso 0.520(8) 1 d DG U P A 2
F7' F 0.37638(18) 0.2138(6) 0.5283(3) 0.102(5) Uiso 0.520(8) 1 d DG U P A 2
F8' F 0.3403(3) 0.3049(6) 0.4855(3) 0.152(6) Uiso 0.520(8) 1 d DG U P A 2
S2 S 0.6377(2) 0.5861(5) 0.7974(3) 0.179(3) Uani 1 1 d D . . . .
O4 O 0.6173(4) 0.6120(6) 0.7466(4) 0.126(4) Uani 1 1 d D U . . .
O5 O 0.6107(7) 0.5913(14) 0.8176(9) 0.240(10) Uani 1 1 d D U . . .
O6 O 0.6586(6) 0.5197(7) 0.8104(6) 0.181(7) Uani 1 1 d D . . . .
F4 F 0.6571(8) 0.7199(12) 0.8230(10) 0.310(9) Uiso 1 1 d D U . . .
F5 F 0.7058(8) 0.6470(15) 0.8802(9) 0.320(9) Uiso 1 1 d D U . . .
F6 F 0.7000(8) 0.6651(14) 0.8102(10) 0.305(8) Uiso 1 1 d D U . . .
C102 C 0.6801(7) 0.6619(13) 0.8316(9) 0.312(8) Uiso 1 1 d D U . . .
S4 S 0.3226(2) 0.7984(4) 0.2672(3) 0.1130(19) Uani 0.703(6) 1 d D U P B 1
O11 O 0.3220(5) 0.7466(8) 0.2358(6) 0.102(3) Uiso 0.703(6) 1 d D U P B 1
O12 O 0.2889(5) 0.8221(11) 0.2491(7) 0.125(3) Uiso 0.703(6) 1 d D U P B 1
O13 O 0.3521(6) 0.7740(10) 0.3199(6) 0.129(3) Uiso 0.703(6) 1 d D U P B 1
C104 C 0.3596(7) 0.8653(11) 0.2620(9) 0.167(4) Uiso 0.703(6) 1 d D U P B 1
F12 F 0.3649(6) 0.9237(10) 0.2867(7) 0.167(4) Uiso 0.703(6) 1 d D U P B 1
F13 F 0.3959(6) 0.8422(12) 0.2754(8) 0.185(6) Uiso 0.703(6) 1 d D U P B 1
F11 F 0.3384(6) 0.8789(11) 0.2128(7) 0.181(6) Uiso 0.703(6) 1 d D U P B 1
S4' S 0.3248(6) 0.8159(11) 0.3427(6) 0.134(4) Uani 0.297(6) 1 d D U P B 2
O13' O 0.3367(13) 0.7397(16) 0.3332(15) 0.137(4) Uiso 0.297(6) 1 d D U P B 2
O12' O 0.2956(11) 0.808(2) 0.3506(15) 0.144(5) Uiso 0.297(6) 1 d D U P B 2
O11' O 0.3588(11) 0.859(2) 0.3673(14) 0.146(5) Uiso 0.297(6) 1 d D U P B 2
C105 C 0.2911(8) 0.8447(15) 0.2687(9) 0.118(2) Uiso 0.297(6) 1 d D U P B 2
F11' F 0.3158(9) 0.8744(18) 0.2588(12) 0.127(3) Uiso 0.297(6) 1 d D U P B 2
F12' F 0.2681(9) 0.7863(15) 0.2435(10) 0.114(3) Uiso 0.297(6) 1 d D U P B 2
F13' F 0.2620(9) 0.8923(16) 0.2562(11) 0.125(3) Uiso 0.297(6) 1 d D U P B 2
N1S N 0.4583(5) 0.3927(9) 0.5050(6) 0.118(5) Uani 1 1 d . U . . .
C1S C 0.4508(5) 0.3341(11) 0.5038(6) 0.094(5) Uani 1 1 d . U . . .
C2S C 0.4383(5) 0.2635(10) 0.5017(7) 0.120(6) Uani 1 1 d . U . . .
H2S1 H 0.4115 0.2631 0.4967 0.181 Uiso 1 1 calc R U . . .
H2S2 H 0.4592 0.2393 0.5329 0.181 Uiso 1 1 calc R U . . .
H2S3 H 0.4354 0.2391 0.4738 0.181 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 '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'
Cd Cd -0.8469 1.1419 '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
C22 Co1 C19 41.7(6) . .
C22 Co1 C20 61.5(6) . .
C19 Co1 C20 43.8(6) . .
C22 Co1 C64A 174.6(10) . .
C19 Co1 C64A 138.6(8) . .
C20 Co1 C64A 114.6(8) . .
C22 Co1 C82 146.5(10) . .
C19 Co1 C82 117.7(9) . .
C20 Co1 C82 127.5(8) . .
C64A Co1 C82 38.7(9) . .
C22 Co1 C80 117.3(8) . .
C19 Co1 C80 144.7(8) . .
C20 Co1 C80 167.1(10) . .
C64A Co1 C80 65.5(9) . .
C82 Co1 C80 61.5(9) . .
C22 Co1 C81 137.1(8) . .
C19 Co1 C81 173.1(9) . .
C20 Co1 C81 129.5(8) . .
C64A Co1 C81 41.5(8) . .
C82 Co1 C81 66.9(10) . .
C80 Co1 C81 41.5(8) . .
C22 Co1 C21 43.9(7) . .
C19 Co1 C21 62.9(7) . .
C20 Co1 C21 42.1(6) . .
C64A Co1 C21 130.8(9) . .
C82 Co1 C21 166.1(8) . .
C80 Co1 C21 127.1(9) . .
C81 Co1 C21 111.3(8) . .
C22 Co1 C83 118.6(8) . .
C19 Co1 C83 120.6(9) . .
C20 Co1 C83 159.2(9) . .
C64A Co1 C83 66.4(9) . .
C82 Co1 C83 39.8(9) . .
C80 Co1 C83 33.7(8) . .
C81 Co1 C83 66.3(10) . .
C21 Co1 C83 153.5(8) . .
O1 Cd1 N8 101.5(4) . 5_656
O1 Cd1 O4 100.1(5) . .
N8 Cd1 O4 84.5(4) 5_656 .
O1 Cd1 N4 81.9(4) . .
N8 Cd1 N4 173.1(4) 5_656 .
O4 Cd1 N4 100.8(4) . .
O1 Cd1 N3 152.6(4) . .
N8 Cd1 N3 103.4(4) 5_656 .
O4 Cd1 N3 93.5(4) . .
N4 Cd1 N3 72.2(4) . .
O1 Cd1 N7 98.8(4) . 5_656
N8 Cd1 N7 71.4(4) 5_656 5_656
O4 Cd1 N7 151.9(5) . 5_656
N4 Cd1 N7 102.3(4) . 5_656
N3 Cd1 N7 78.7(4) . 5_656
O7 Cd2 N5 155.9(5) 7_556 5_656
N5 Cd2 O8' 74.9(3) 5_656 .
O7 Cd2 N1 83.4(4) 7_556 .
N5 Cd2 N1 109.5(4) 5_656 .
O8' Cd2 N1 170.1(4) . .
O7 Cd2 N6 86.8(6) 7_556 5_656
N5 Cd2 N6 71.0(5) 5_656 5_656
O8' Cd2 N6 88.8(4) . 5_656
N1 Cd2 N6 101.0(5) . 5_656
O7 Cd2 N2 93.9(6) 7_556 .
N5 Cd2 N2 109.2(5) 5_656 .
O8' Cd2 N2 97.3(4) . .
N1 Cd2 N2 72.9(5) . .
N6 Cd2 N2 173.8(5) 5_656 .
O7 Cd2 O9 94.96(18) 7_556 .
N5 Cd2 O9 74.0(3) 5_656 .
N1 Cd2 O9 174.1(4) . .
N6 Cd2 O9 84.5(4) 5_656 .
N2 Cd2 O9 101.6(4) . .
N5 Cd2 O7' 151.4(3) 5_656 7_556
O8' Cd2 O7' 76.5(2) . 7_556
N1 Cd2 O7' 98.4(3) . 7_556
N6 Cd2 O7' 110.5(5) 5_656 7_556
N2 Cd2 O7' 72.5(5) . 7_556
C6 N2 C7 125.0(17) . .
C6 N2 Cd2 108.5(14) . .
C7 N2 Cd2 126.4(12) . .
C35 N3 C33 123.4(12) . .
C35 N3 Cd1 112.6(10) . .
C33 N3 Cd1 121.8(8) . .
C40 N4 C36 117.4(12) . .
C40 N4 Cd1 127.3(9) . .
C36 N4 Cd1 115.0(9) . .
C53 N5 C49 119.8(14) . .
C53 N5 Cd2 116.2(11) . 5_656
C49 N5 Cd2 123.5(10) . 5_656
C54 N6 C58 119.2(16) . .
C54 N6 Cd2 114.8(11) . 5_656
C58 N6 Cd2 125.8(13) . 5_656
C71 N7 C69 118.2(12) . .
C71 N7 Cd1 113.6(9) . 5_656
C69 N7 Cd1 126.6(9) . 5_656
C72 N8 C76 115.8(14) . .
C72 N8 Cd1 117.2(10) . 5_656
C76 N8 Cd1 125.9(10) . 5_656
C1 N1 C5 120.0 . .
C1 N1 Cd2 124.1(7) . .
C5 N1 Cd2 115.4(7) . .
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 123.9(12) . .
C6 C5 N1 116.0(12) . .
C4 C5 N1 120.0 . .
N2 C6 C5 126.8(19) . .
N2 C6 H6 116.6 . .
C5 C6 H6 116.6 . .
C8 C7 N2 124(2) . .
C8 C7 C12 119(2) . .
N2 C7 C12 116.1(18) . .
C7 C8 C9 122(2) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C8 C9 C10 120(2) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C10 C11 120(2) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 116.8(19) . .
C12 C11 C13 120.4(17) . .
C10 C11 C13 122.8(18) . .
C11 C12 C7 122.0(19) . .
C11 C12 H12 119.0 . .
C7 C12 H12 119.0 . .
C18 C13 C14 117.1(17) . .
C18 C13 C11 119.7(15) . .
C14 C13 C11 123.0(16) . .
C15 C14 C13 121.4(19) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 123.8(17) . .
C14 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C17 C16 C19 122.8(16) . .
C17 C16 C15 114.8(17) . .
C19 C16 C15 122.3(14) . .
C18 C17 C16 123.0(16) . .
C18 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C17 C18 C13 119.5(15) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
C22 C19 C16 134.5(14) . .
C22 C19 C20 89.0(13) . .
C16 C19 C20 136.1(13) . .
C22 C19 Co1 68.7(8) . .
C16 C19 Co1 125.3(12) . .
C20 C19 Co1 68.4(8) . .
C21 C20 C19 91.5(12) . .
C21 C20 C23 134.6(16) . .
C19 C20 C23 133.4(14) . .
C21 C20 Co1 70.5(9) . .
C19 C20 Co1 67.8(8) . .
C23 C20 Co1 126.1(11) . .
C41 C21 C20 135.1(14) . .
C41 C21 C22 137.6(13) . .
C20 C21 C22 87.1(13) . .
C41 C21 Co1 120.4(10) . .
C20 C21 Co1 67.4(10) . .
C22 C21 Co1 65.9(9) . .
C19 C22 C59 130.4(15) . .
C19 C22 C21 92.3(12) . .
C59 C22 C21 136.5(15) . .
C19 C22 Co1 69.6(8) . .
C59 C22 Co1 126.2(11) . .
C21 C22 Co1 70.2(8) . .
C28 C23 C24 117.2(14) . .
C28 C23 C20 119.9(15) . .
C24 C23 C20 122.9(16) . .
C25 C24 C23 121.1(16) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 120.6(15) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 118.9(13) . .
C25 C26 C29 121.0(13) . .
C27 C26 C29 120.1(14) . .
C28 C27 C26 118.5(15) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C23 C28 C27 123.6(15) . .
C23 C28 H28 118.2 . .
C27 C28 H28 118.2 . .
C30 C29 C34 121.8(13) . .
C30 C29 C26 119.0(13) . .
C34 C29 C26 119.2(12) . .
C29 C30 C31 120.6(15) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C32 C31 C30 117.8(14) . .
C32 C31 H31 121.1 . .
C30 C31 H31 121.1 . .
C33 C32 C31 123.0(14) . .
C33 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
C32 C33 N3 120.3(12) . .
C32 C33 C34 118.8(14) . .
N3 C33 C34 120.9(12) . .
C29 C34 C33 117.9(13) . .
C29 C34 H34 121.0 . .
C33 C34 H34 121.0 . .
N3 C35 C36 123.3(13) . .
N3 C35 H35 118.4 . .
C36 C35 H35 118.4 . .
N4 C36 C37 122.2(13) . .
N4 C36 C35 115.9(12) . .
C37 C36 C35 121.9(13) . .
C38 C37 C36 118.2(14) . .
C38 C37 H37 120.9 . .
C36 C37 H37 120.9 . .
C39 C38 C37 120.2(14) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 117.1(14) . .
C38 C39 F13' 160.3(15) . 8_566
C40 C39 F13' 74.5(13) . 8_566
C38 C39 H39 121.5 . .
C40 C39 H39 121.5 . .
F13' C39 H39 49.8 8_566 .
N4 C40 C39 124.9(13) . .
N4 C40 H40 117.6 . .
C39 C40 H40 117.6 . .
C45 C41 C42 117.7(16) . .
C45 C41 C21 119.1(15) . .
C42 C41 C21 123.3(14) . .
C43 C42 C41 125.2(15) . .
C43 C42 H42 117.4 . .
C41 C42 H42 117.4 . .
C42 C43 C44 118.4(15) . .
C42 C43 H43 120.8 . .
C44 C43 H43 120.8 . .
C46 C44 C43 116.1(15) . .
C46 C44 C47 122.4(13) . .
C43 C44 C47 121.5(14) . .
C46 C45 C41 119.0(15) . .
C46 C45 H45 120.5 . .
C41 C45 H45 120.5 . .
C45 C46 C44 123.2(14) . .
C45 C46 H46 118.4 . .
C44 C46 H46 118.4 . .
C48 C47 C52 119.0(16) . .
C48 C47 C44 120.2(14) . .
C52 C47 C44 120.8(14) . .
C47 C48 C49 120.6(15) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C50 C49 C48 119.3(14) . .
C50 C49 N5 119.5(15) . .
C48 C49 N5 121.1(13) . .
C49 C50 C51 119.8(16) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C52 C51 C50 120.6(16) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C47 120.4(15) . .
C51 C52 H52 119.8 . .
C47 C52 H52 119.8 . .
N5 C53 C54 122.2(16) . .
N5 C53 H53 118.9 . .
C54 C53 H53 118.9 . .
N6 C54 C55 122.6(16) . .
N6 C54 C53 115.7(16) . .
C55 C54 C53 121.6(17) . .
C54 C55 C56 121.2(18) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C57 C56 C55 118.2(19) . .
C57 C56 H56 120.9 . .
C55 C56 H56 120.9 . .
C56 C57 C58 119.7(19) . .
C56 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C57 C58 N6 118.9(18) . .
C57 C58 H58 120.5 . .
N6 C58 H58 120.5 . .
C60 C59 C64 117.2(12) . .
C60 C59 C22 118.4(13) . .
C64 C59 C22 124.2(12) . .
C61 C60 C59 119.9(13) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 123.1(14) . .
C62 C61 H61 118.4 . .
C60 C61 H61 118.4 . .
C63 C62 C61 117.5(13) . .
C63 C62 C65 121.2(13) . .
C61 C62 C65 121.1(13) . .
C62 C63 C64 121.9(13) . .
C62 C63 H63 119.1 . .
C64 C63 H63 119.1 . .
C63 C64 C59 119.6(13) . .
C63 C64 H64 120.2 . .
C59 C64 H64 120.2 . .
C82 C64A C81 108(2) . .
C82 C64A Co1 71.0(13) . .
C81 C64A Co1 70.3(11) . .
C82 C64A H64A 126.2 . .
C81 C64A H64A 126.2 . .
Co1 C64A H64A 124.1 . .
C70 C65 C66 117.6(14) . .
C70 C65 C62 123.5(16) . .
C66 C65 C62 118.7(14) . .
C67 C66 C65 123.7(15) . .
C67 C66 H66 118.2 . .
C65 C66 H66 118.2 . .
C66 C67 C68 116.5(17) . .
C66 C67 H67 121.8 . .
C68 C67 H67 121.8 . .
C67 C68 C69 121.4(15) . .
C67 C68 H68 119.3 . .
C69 C68 H68 119.3 . .
C68 C69 C70 120.5(14) . .
C68 C69 N7 116.1(13) . .
C70 C69 N7 123.2(14) . .
C65 C70 C69 120.1(15) . .
C65 C70 H70 119.9 . .
C69 C70 H70 119.9 . .
N7 C71 C72 120.2(13) . .
N7 C71 H71 119.9 . .
C72 C71 H71 119.9 . .
N8 C72 C73 123.5(14) . .
N8 C72 C71 115.8(14) . .
C73 C72 C71 120.6(14) . .
C74 C73 C72 117.2(16) . .
C74 C73 H73 121.4 . .
C72 C73 H73 121.4 . .
C75 C74 C73 120.8(18) . .
C75 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C74 C75 C76 120.8(18) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C75 C76 N8 121.6(15) . .
C75 C76 H76 119.2 . .
N8 C76 H76 119.2 . .
C83 C80 C81 118(2) . .
C83 C80 Co1 76.6(16) . .
C81 C80 Co1 69.9(12) . .
C83 C80 H80 120.9 . .
C81 C80 H80 120.9 . .
Co1 C80 H80 124.0 . .
C80 C81 C64A 99(2) . .
C80 C81 Co1 68.6(12) . .
C64A C81 Co1 68.1(10) . .
C80 C81 H81 130.6 . .
C64A C81 H81 130.6 . .
Co1 C81 H81 124.4 . .
C64A C82 C83 111(2) . .
C64A C82 Co1 70.3(14) . .
C83 C82 Co1 73.1(14) . .
C64A C82 H82 124.7 . .
C83 C82 H82 124.7 . .
Co1 C82 H82 123.4 . .
C80 C83 C82 105(3) . .
C80 C83 Co1 69.7(17) . .
C82 C83 Co1 67.1(13) . .
C80 C83 H83 127.5 . .
C82 C83 H83 127.5 . .
Co1 C83 H83 127.2 . .
O3 S1 O2 116.5(7) . .
O3 S1 O1 115.7(7) . .
O2 S1 O1 111.0(7) . .
O3 S1 C101 103.4(8) . .
O2 S1 C101 105.3(9) . .
O1 S1 C101 103.1(8) . .
F2 C101 F1 110.4(17) . .
F2 C101 F3 112.9(17) . .
F1 C101 F3 103.7(16) . .
F2 C101 S1 111.5(14) . .
F1 C101 S1 110.5(14) . .
F3 C101 S1 107.4(13) . .
S1 O1 Cd1 132.7(6) . .
O7 S3 O8 115.5 . .
O7 S3 O9 115.5 . .
O8 S3 O9 115.5 . .
O7 S3 C103 102.4 . .
O8 S3 C103 102.4 . .
O9 S3 C103 102.4 . .
S3 O7 Cd2 142.4(6) . 7_556
S3 O9 Cd2 120.6(3) . .
F7 C103 F8 107.0 . .
F7 C103 F9 107.0 . .
F8 C103 F9 107.0 . .
F7 C103 S3 111.9 . .
F8 C103 S3 111.9 . .
F9 C103 S3 111.9 . .
O8' S3' O9' 115.5 . .
O8' S3' O7' 115.5 . .
O9' S3' O7' 115.5 . .
O8' S3' C203 102.4 . .
O9' S3' C203 102.4 . .
O7' S3' C203 102.4 . .
S3' O8' Cd2 129.2(3) . .
S3' O7' Cd2 112.1(4) . 7_556
F7' C203 F9' 107.0 . .
F7' C203 F8' 107.0 . .
F9' C203 F8' 107.0 . .
F7' C203 S3' 111.9 . .
F9' C203 S3' 111.9 . .
F8' C203 S3' 111.9 . .
O6 S2 O4 118.2(10) . .
O6 S2 O5 110.5(13) . .
O4 S2 O5 114.8(11) . .
O6 S2 C102 108.5(11) . .
O4 S2 C102 97.0(11) . .
O5 S2 C102 106.0(12) . .
S2 O4 Cd1 130.4(7) . .
F5 C102 F6 112(2) . .
F5 C102 F4 112(2) . .
F6 C102 F4 113(2) . .
F5 C102 S2 108.9(19) . .
F6 C102 S2 107.5(18) . .
F4 C102 S2 103.0(17) . .
O12 S4 O11 111.5(13) . .
O12 S4 O13 125.5(13) . .
O11 S4 O13 108.0(11) . .
O12 S4 C104 112.5(13) . .
O11 S4 C104 93.6(9) . .
O13 S4 C104 100.6(10) . .
F13 C104 F12 109.3(19) . .
F13 C104 F11 104.5(19) . .
F12 C104 F11 110(2) . .
F13 C104 S4 118.4(17) . .
F12 C104 S4 109.0(15) . .
F11 C104 S4 104.8(15) . .
O12' S4' O11' 128(3) . .
O12' S4' O13' 109(2) . .
O11' S4' O13' 111(2) . .
O12' S4' C105 103.7(19) . .
O11' S4' C105 105.9(19) . .
O13' S4' C105 93.7(16) . .
F13' C105 F11' 106(2) . .
F13' C105 F12' 102(2) . .
F11' C105 F12' 121(3) . .
F13' C105 S4' 113(2) . .
F11' C105 S4' 110.5(19) . .
F12' C105 S4' 104.3(18) . .
C105 F13' C39 144(2) . 8_465
N1S C1S C2S 175(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C22 1.988(14) .
Co1 C19 1.999(14) .
Co1 C20 2.007(16) .
Co1 C64A 2.009(17) .
Co1 C82 2.02(2) .
Co1 C80 2.02(2) .
Co1 C81 2.038(19) .
Co1 C21 2.049(19) .
Co1 C83 2.10(2) .
Cd1 O1 2.276(10) .
Cd1 N8 2.292(13) 5_656
Cd1 O4 2.304(11) .
Cd1 N4 2.320(11) .
Cd1 N3 2.362(11) .
Cd1 N7 2.369(11) 5_656
Cd2 O7 2.090(13) 7_556
Cd2 N5 2.262(13) 5_656
Cd2 O8' 2.266(6) .
Cd2 N1 2.270(9) .
Cd2 N6 2.359(14) 5_656
Cd2 N2 2.396(16) .
Cd2 O9 2.472(5) .
Cd2 O7' 2.495(13) 7_556
N2 C6 1.32(2) .
N2 C7 1.37(2) .
N3 C35 1.270(16) .
N3 C33 1.411(18) .
N4 C40 1.297(17) .
N4 C36 1.355(16) .
N5 C53 1.254(18) .
N5 C49 1.455(19) .
N5 Cd2 2.262(13) 5_656
N6 C54 1.29(2) .
N6 C58 1.43(2) .
N6 Cd2 2.359(14) 5_656
N7 C71 1.297(18) .
N7 C69 1.415(18) .
N7 Cd1 2.369(11) 5_656
N8 C72 1.338(18) .
N8 C76 1.394(19) .
N8 Cd1 2.292(13) 5_656
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.36(2) .
C6 H6 0.9500 .
C7 C8 1.34(3) .
C7 C12 1.38(2) .
C8 C9 1.36(3) .
C8 H8 0.9500 .
C9 C10 1.38(3) .
C9 H9 0.9500 .
C10 C11 1.42(3) .
C10 H10 0.9500 .
C11 C12 1.37(2) .
C11 C13 1.48(2) .
C12 H12 0.9500 .
C13 C18 1.41(2) .
C13 C14 1.44(2) .
C14 C15 1.23(2) .
C14 H14 0.9500 .
C15 C16 1.46(2) .
C15 H15 0.9500 .
C16 C17 1.37(2) .
C16 C19 1.46(2) .
C17 C18 1.35(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C22 1.42(2) .
C19 C20 1.49(2) .
C20 C21 1.46(2) .
C20 C23 1.49(2) .
C21 C41 1.43(2) .
C21 C22 1.51(2) .
C22 C59 1.48(2) .
C23 C28 1.35(2) .
C23 C24 1.39(2) .
C24 C25 1.37(2) .
C24 H24 0.9500 .
C25 C26 1.37(2) .
C25 H25 0.9500 .
C26 C27 1.39(2) .
C26 C29 1.527(19) .
C27 C28 1.373(19) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.378(19) .
C29 C34 1.39(2) .
C30 C31 1.39(2) .
C30 H30 0.9500 .
C31 C32 1.39(2) .
C31 H31 0.9500 .
C32 C33 1.373(19) .
C32 H32 0.9500 .
C33 C34 1.427(19) .
C34 H34 0.9500 .
C35 C36 1.463(19) .
C35 H35 0.9500 .
C36 C37 1.393(19) .
C37 C38 1.38(2) .
C37 H37 0.9500 .
C38 C39 1.36(2) .
C38 H38 0.9500 .
C39 C40 1.40(2) .
C39 F13' 1.85(3) 8_566
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C45 1.37(2) .
C41 C42 1.40(2) .
C42 C43 1.32(2) .
C42 H42 0.9500 .
C43 C44 1.44(2) .
C43 H43 0.9500 .
C44 C46 1.41(2) .
C44 C47 1.46(2) .
C45 C46 1.37(2) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.38(2) .
C47 C52 1.43(2) .
C48 C49 1.39(2) .
C48 H48 0.9500 .
C49 C50 1.39(2) .
C50 C51 1.41(2) .
C50 H50 0.9500 .
C51 C52 1.33(2) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.45(2) .
C53 H53 0.9500 .
C54 C55 1.34(2) .
C55 C56 1.41(2) .
C55 H55 0.9500 .
C56 C57 1.35(3) .
C56 H56 0.9500 .
C57 C58 1.41(3) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.382(19) .
C59 C64 1.421(19) .
C60 C61 1.38(2) .
C60 H60 0.9500 .
C61 C62 1.364(19) .
C61 H61 0.9500 .
C62 C63 1.365(19) .
C62 C65 1.48(2) .
C63 C64 1.393(19) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C64A C82 1.33(3) .
C64A C81 1.44(3) .
C64A H64A 0.9500 .
C65 C70 1.36(2) .
C65 C66 1.45(2) .
C66 C67 1.37(2) .
C66 H66 0.9500 .
C67 C68 1.40(2) .
C67 H67 0.9500 .
C68 C69 1.40(2) .
C68 H68 0.9500 .
C69 C70 1.41(2) .
C70 H70 0.9500 .
C71 C72 1.48(2) .
C71 H71 0.9500 .
C72 C73 1.40(2) .
C73 C74 1.39(2) .
C73 H73 0.9500 .
C74 C75 1.29(2) .
C74 H74 0.9500 .
C75 C76 1.39(2) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C80 C83 1.20(3) .
C80 C81 1.44(3) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 C83 1.40(3) .
C82 H82 0.9500 .
C83 H83 0.9500 .
S1 O3 1.408(11) .
S1 O2 1.421(14) .
S1 O1 1.451(10) .
S1 C101 1.83(2) .
C101 F2 1.29(2) .
C101 F1 1.33(2) .
C101 F3 1.40(2) .
S3 O7 1.4450 .
S3 O8 1.4450 .
S3 O9 1.4451 .
S3 C103 1.8513 .
O7 Cd2 2.091(6) 7_556
C103 F7 1.3384 .
C103 F8 1.3384 .
C103 F9 1.3384 .
S3' O8' 1.4450 .
S3' O9' 1.4451 .
S3' O7' 1.4451 .
S3' C203 1.8514 .
O7' Cd2 2.495(9) 7_556
C203 F7' 1.3384 .
C203 F9' 1.3384 .
C203 F8' 1.3384 .
S2 O6 1.423(13) .
S2 O4 1.459(12) .
S2 O5 1.575(17) .
S2 C102 1.98(2) .
F4 C102 1.347(18) .
F5 C102 1.334(18) .
F6 C102 1.344(18) .
S4 O12 1.188(15) .
S4 O11 1.420(14) .
S4 O13 1.492(16) .
S4 C104 2.027(19) .
C104 F13 1.311(17) .
C104 F12 1.315(17) .
C104 F11 1.349(18) .
S4' O12' 1.35(2) .
S4' O11' 1.36(2) .
S4' O13' 1.60(2) .
S4' C105 2.06(2) .
C105 F13' 1.326(19) .
C105 F11' 1.332(19) .
C105 F12' 1.361(19) .
F13' C39 1.85(3) 8_465
N1S C1S 1.14(2) .
C1S C2S 1.41(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 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
C5 N1 C1 C2 0.0 . .
Cd2 N1 C1 C2 -171.6(8) . .
N1 C1 C2 C3 0.0 . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 178.7(15) . .
C3 C4 C5 N1 0.0 . .
C1 N1 C5 C6 -178.8(13) . .
Cd2 N1 C5 C6 -6.5(12) . .
C1 N1 C5 C4 0.0 . .
Cd2 N1 C5 C4 172.3(7) . .
C7 N2 C6 C5 177.3(18) . .
Cd2 N2 C6 C5 1(2) . .
C4 C5 C6 N2 -175.4(14) . .
N1 C5 C6 N2 3(2) . .
C6 N2 C7 C8 -30(3) . .
Cd2 N2 C7 C8 145.2(16) . .
C6 N2 C7 C12 151.9(17) . .
Cd2 N2 C7 C12 -33(2) . .
N2 C7 C8 C9 178.7(19) . .
C12 C7 C8 C9 -3(3) . .
C7 C8 C9 C10 -2(3) . .
C8 C9 C10 C11 6(3) . .
C9 C10 C11 C12 -5(3) . .
C9 C10 C11 C13 176.0(17) . .
C10 C11 C12 C7 0(3) . .
C13 C11 C12 C7 178.9(16) . .
C8 C7 C12 C11 4(3) . .
N2 C7 C12 C11 -177.4(16) . .
C12 C11 C13 C18 30(2) . .
C10 C11 C13 C18 -150.8(17) . .
C12 C11 C13 C14 -145.4(17) . .
C10 C11 C13 C14 34(3) . .
C18 C13 C14 C15 0(3) . .
C11 C13 C14 C15 175.6(19) . .
C13 C14 C15 C16 -3(3) . .
C14 C15 C16 C17 7(3) . .
C14 C15 C16 C19 -176.7(18) . .
C19 C16 C17 C18 175.9(15) . .
C15 C16 C17 C18 -8(2) . .
C16 C17 C18 C13 5(2) . .
C14 C13 C18 C17 -1(2) . .
C11 C13 C18 C17 -176.6(16) . .
C17 C16 C19 C22 -145.0(18) . .
C15 C16 C19 C22 39(3) . .
C17 C16 C19 C20 26(3) . .
C15 C16 C19 C20 -150.3(17) . .
C17 C16 C19 Co1 120.9(15) . .
C15 C16 C19 Co1 -55.4(18) . .
C22 C19 C20 C21 0.8(12) . .
C16 C19 C20 C21 -172.8(18) . .
Co1 C19 C20 C21 68.2(9) . .
C22 C19 C20 C23 173.2(17) . .
C16 C19 C20 C23 0(3) . .
Co1 C19 C20 C23 -119.4(18) . .
C22 C19 C20 Co1 -67.4(8) . .
C16 C19 C20 Co1 119.1(19) . .
C19 C20 C21 C41 -176.9(18) . .
C23 C20 C21 C41 11(3) . .
Co1 C20 C21 C41 -111.1(19) . .
C19 C20 C21 C22 -0.7(11) . .
C23 C20 C21 C22 -173.0(17) . .
Co1 C20 C21 C22 65.1(8) . .
C19 C20 C21 Co1 -65.8(9) . .
C23 C20 C21 Co1 121.9(17) . .
C16 C19 C22 C59 2(3) . .
C20 C19 C22 C59 -172.1(17) . .
Co1 C19 C22 C59 120.8(18) . .
C16 C19 C22 C21 173.0(17) . .
C20 C19 C22 C21 -0.8(12) . .
Co1 C19 C22 C21 -67.9(8) . .
C16 C19 C22 Co1 -119.1(19) . .
C20 C19 C22 Co1 67.1(8) . .
C41 C21 C22 C19 176.7(19) . .
C20 C21 C22 C19 0.8(12) . .
Co1 C21 C22 C19 67.3(9) . .
C41 C21 C22 C59 -13(3) . .
C20 C21 C22 C59 171.2(18) . .
Co1 C21 C22 C59 -122.3(19) . .
C41 C21 C22 Co1 109(2) . .
C20 C21 C22 Co1 -66.5(9) . .
C21 C20 C23 C28 26(2) . .
C19 C20 C23 C28 -143.7(17) . .
Co1 C20 C23 C28 123.6(15) . .
C21 C20 C23 C24 -154.0(17) . .
C19 C20 C23 C24 37(2) . .
Co1 C20 C23 C24 -56.0(19) . .
C28 C23 C24 C25 0(2) . .
C20 C23 C24 C25 179.4(13) . .
C23 C24 C25 C26 0(2) . .
C24 C25 C26 C27 0(2) . .
C24 C25 C26 C29 -177.7(13) . .
C25 C26 C27 C28 0.4(19) . .
C29 C26 C27 C28 178.3(12) . .
C24 C23 C28 C27 1(2) . .
C20 C23 C28 C27 -178.8(12) . .
C26 C27 C28 C23 -1(2) . .
C25 C26 C29 C30 -36(2) . .
C27 C26 C29 C30 145.7(14) . .
C25 C26 C29 C34 142.7(14) . .
C27 C26 C29 C34 -35.1(19) . .
C34 C29 C30 C31 1(2) . .
C26 C29 C30 C31 -179.7(14) . .
C29 C30 C31 C32 -2(2) . .
C30 C31 C32 C33 3(2) . .
C31 C32 C33 N3 175.8(14) . .
C31 C32 C33 C34 -2(2) . .
C35 N3 C33 C32 155.1(14) . .
Cd1 N3 C33 C32 -42.8(17) . .
C35 N3 C33 C34 -27(2) . .
Cd1 N3 C33 C34 135.1(11) . .
C30 C29 C34 C33 0(2) . .
C26 C29 C34 C33 -179.5(12) . .
C32 C33 C34 C29 1(2) . .
N3 C33 C34 C29 -177.2(13) . .
C33 N3 C35 C36 173.0(12) . .
Cd1 N3 C35 C36 9.5(16) . .
C40 N4 C36 C37 0.2(18) . .
Cd1 N4 C36 C37 174.3(10) . .
C40 N4 C36 C35 -179.6(11) . .
Cd1 N4 C36 C35 -5.5(14) . .
N3 C35 C36 N4 -3.0(19) . .
N3 C35 C36 C37 177.2(13) . .
N4 C36 C37 C38 -1(2) . .
C35 C36 C37 C38 178.3(13) . .
C36 C37 C38 C39 0(2) . .
C37 C38 C39 C40 2(2) . .
C37 C38 C39 F13' 124(4) . 8_566
C36 N4 C40 C39 2(2) . .
Cd1 N4 C40 C39 -171.0(10) . .
C38 C39 C40 N4 -3(2) . .
F13' C39 C40 N4 -166.3(17) 8_566 .
C20 C21 C41 C45 24(3) . .
C22 C21 C41 C45 -150.4(18) . .
Co1 C21 C41 C45 -63.8(17) . .
C20 C21 C41 C42 -157.7(17) . .
C22 C21 C41 C42 28(3) . .
Co1 C21 C41 C42 114.6(15) . .
C45 C41 C42 C43 0(2) . .
C21 C41 C42 C43 -178.6(15) . .
C41 C42 C43 C44 0(2) . .
C42 C43 C44 C46 -3(2) . .
C42 C43 C44 C47 175.6(14) . .
C42 C41 C45 C46 4(2) . .
C21 C41 C45 C46 -177.1(15) . .
C41 C45 C46 C44 -9(2) . .
C43 C44 C46 C45 8(2) . .
C47 C44 C46 C45 -170.9(15) . .
C46 C44 C47 C48 139.0(16) . .
C43 C44 C47 C48 -40(2) . .
C46 C44 C47 C52 -40(2) . .
C43 C44 C47 C52 140.9(15) . .
C52 C47 C48 C49 3(2) . .
C44 C47 C48 C49 -176.7(14) . .
C47 C48 C49 C50 0(2) . .
C47 C48 C49 N5 -178.8(13) . .
C53 N5 C49 C50 144.8(14) . .
Cd2 N5 C49 C50 -43.0(17) 5_656 .
C53 N5 C49 C48 -37(2) . .
Cd2 N5 C49 C48 135.5(13) 5_656 .
C48 C49 C50 C51 -3(2) . .
N5 C49 C50 C51 175.7(14) . .
C49 C50 C51 C52 4(2) . .
C50 C51 C52 C47 -1(3) . .
C48 C47 C52 C51 -2(2) . .
C44 C47 C52 C51 177.3(15) . .
C49 N5 C53 C54 171.6(12) . .
Cd2 N5 C53 C54 -1.2(16) 5_656 .
C58 N6 C54 C55 2(2) . .
Cd2 N6 C54 C55 177.7(11) 5_656 .
C58 N6 C54 C53 -179.0(13) . .
Cd2 N6 C54 C53 -2.9(16) 5_656 .
N5 C53 C54 N6 3(2) . .
N5 C53 C54 C55 -177.8(14) . .
N6 C54 C55 C56 -2(2) . .
C53 C54 C55 C56 178.5(14) . .
C54 C55 C56 C57 3(3) . .
C55 C56 C57 C58 -2(3) . .
C56 C57 C58 N6 2(3) . .
C54 N6 C58 C57 -1(2) . .
Cd2 N6 C58 C57 -177.1(13) 5_656 .
C19 C22 C59 C60 37(3) . .
C21 C22 C59 C60 -130.6(19) . .
Co1 C22 C59 C60 130.0(15) . .
C19 C22 C59 C64 -146.8(18) . .
C21 C22 C59 C64 46(3) . .
Co1 C22 C59 C64 -54(2) . .
C64 C59 C60 C61 10(3) . .
C22 C59 C60 C61 -173.5(17) . .
C59 C60 C61 C62 -5(3) . .
C60 C61 C62 C63 0(3) . .
C60 C61 C62 C65 174.8(17) . .
C61 C62 C63 C64 1(2) . .
C65 C62 C63 C64 -174.0(16) . .
C62 C63 C64 C59 4(2) . .
C60 C59 C64 C63 -9(2) . .
C22 C59 C64 C63 174.5(16) . .
C63 C62 C65 C70 -42(2) . .
C61 C62 C65 C70 143.4(17) . .
C63 C62 C65 C66 132.9(17) . .
C61 C62 C65 C66 -42(2) . .
C70 C65 C66 C67 -5(3) . .
C62 C65 C66 C67 179.8(17) . .
C65 C66 C67 C68 2(3) . .
C66 C67 C68 C69 2(3) . .
C67 C68 C69 C70 -3(2) . .
C67 C68 C69 N7 -178.6(15) . .
C71 N7 C69 C68 -150.1(15) . .
Cd1 N7 C69 C68 45.1(18) 5_656 .
C71 N7 C69 C70 35(2) . .
Cd1 N7 C69 C70 -130.3(13) 5_656 .
C66 C65 C70 C69 4(2) . .
C62 C65 C70 C69 178.4(14) . .
C68 C69 C70 C65 0(2) . .
N7 C69 C70 C65 175.5(14) . .
C69 N7 C71 C72 -177.7(13) . .
Cd1 N7 C71 C72 -11.0(17) 5_656 .
C76 N8 C72 C73 1(2) . .
Cd1 N8 C72 C73 -167.7(13) 5_656 .
C76 N8 C72 C71 177.9(13) . .
Cd1 N8 C72 C71 9.2(18) 5_656 .
N7 C71 C72 N8 2(2) . .
N7 C71 C72 C73 178.6(15) . .
N8 C72 C73 C74 -3(3) . .
C71 C72 C73 C74 179.9(15) . .
C72 C73 C74 C75 6(3) . .
C73 C74 C75 C76 -6(3) . .
C74 C75 C76 N8 3(3) . .
C72 N8 C76 C75 -1(2) . .
Cd1 N8 C76 C75 166.8(13) 5_656 .
C83 C80 C81 C64A 1(3) . .
Co1 C80 C81 C64A 62.3(12) . .
C83 C80 C81 Co1 -62(2) . .
C82 C64A C81 C80 -1(2) . .
Co1 C64A C81 C80 -62.7(13) . .
C82 C64A C81 Co1 61.6(14) . .
C81 C64A C82 C83 1(2) . .
Co1 C64A C82 C83 62.4(16) . .
C81 C64A C82 Co1 -61.1(13) . .
C81 C80 C83 C82 0(3) . .
Co1 C80 C83 C82 -58.1(15) . .
C81 C80 C83 Co1 58.2(19) . .
C64A C82 C83 C80 -1(3) . .
Co1 C82 C83 C80 59.8(18) . .
C64A C82 C83 Co1 -60.7(16) . .
O3 S1 C101 F2 60.9(14) . .
O2 S1 C101 F2 -176.4(12) . .
O1 S1 C101 F2 -60.0(14) . .
O3 S1 C101 F1 -62.4(17) . .
O2 S1 C101 F1 60.4(16) . .
O1 S1 C101 F1 176.8(14) . .
O3 S1 C101 F3 -174.9(13) . .
O2 S1 C101 F3 -52.2(15) . .
O1 S1 C101 F3 64.2(15) . .
O3 S1 O1 Cd1 -10.3(13) . .
O2 S1 O1 Cd1 -145.9(8) . .
C101 S1 O1 Cd1 101.8(11) . .
O8 S3 O7 Cd2 8.6(6) . 7_556
O9 S3 O7 Cd2 -130.6(6) . 7_556
C103 S3 O7 Cd2 119.0(6) . 7_556
O7 S3 O9 Cd2 84.4(4) . .
O8 S3 O9 Cd2 -54.8(4) . .
C103 S3 O9 Cd2 -165.2(4) . .
O7 S3 C103 F7 180.0 . .
O8 S3 C103 F7 -60.0 . .
O9 S3 C103 F7 60.0 . .
O7 S3 C103 F8 -60.0 . .
O8 S3 C103 F8 60.0 . .
O9 S3 C103 F8 180.0 . .
O7 S3 C103 F9 60.0 . .
O8 S3 C103 F9 180.0 . .
O9 S3 C103 F9 -60.0 . .
O9' S3' O8' Cd2 123.7(6) . .
O7' S3' O8' Cd2 -15.5(6) . .
C203 S3' O8' Cd2 -125.9(6) . .
O8' S3' O7' Cd2 130.0(3) . 7_556
O9' S3' O7' Cd2 -9.2(3) . 7_556
C203 S3' O7' Cd2 -119.6(3) . 7_556
O8' S3' C203 F7' -60.0 . .
O9' S3' C203 F7' 60.0 . .
O7' S3' C203 F7' 180.0 . .
O8' S3' C203 F9' 180.0 . .
O9' S3' C203 F9' -60.0 . .
O7' S3' C203 F9' 60.0 . .
O8' S3' C203 F8' 60.0 . .
O9' S3' C203 F8' 180.0 . .
O7' S3' C203 F8' -60.0 . .
O6 S2 O4 Cd1 -0.9(18) . .
O5 S2 O4 Cd1 -134.2(14) . .
C102 S2 O4 Cd1 114.5(13) . .
F11' C105 F13' C39 -27(5) . 8_465
F12' C105 F13' C39 -154(4) . 8_465
S4' C105 F13' C39 94(4) . 8_465
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.127 1.250 -0.123 2256 699 ' '
2 0.627 0.750 -0.123 2256 699 ' '
