#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123397.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_4123397
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
'C170 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                 126.448(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.257(3)
_cell_length_b                   18.8357(15)
_cell_length_c                   33.336(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.4
_cell_volume                     20838(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16699
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        17.225
_diffrn_reflns_theta_max         17.225
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     2365
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1095
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2880
_refine_ls_wR_factor_ref         0.3159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3661
_reflns_number_total             6054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5120437_si_004.cif
_cod_data_source_block           shelx_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123396--4123399.cif.
;
_cod_original_cell_volume        20839(3)
_cod_database_code               4123397
#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   0.841
_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
Co3 Co 0.13984(11) 0.81197(17) 0.37505(12) 0.0824(12) Uani 1 1 d . . . . .
Cd1 Cd 0.18806(6) 0.18374(9) 0.32154(7) 0.0791(8) Uani 1 1 d . . . . .
Cd2 Cd 0.43919(6) 0.94081(12) 0.41126(8) 0.1036(10) Uani 1 1 d . . . . .
N1 N 0.2110(4) 0.2320(7) 0.2787(6) 0.067(4) Uani 1 1 d D U . . .
N2 N 0.1613(5) 0.2995(8) 0.2950(6) 0.063(4) Uani 1 1 d . U . . .
N3 N 0.3736(6) 0.9238(11) 0.3809(7) 0.083(5) Uani 1 1 d . U . . .
N4 N 0.4084(5) 1.0526(8) 0.3899(8) 0.097(6) Uani 1 1 d D U . . .
N5 N 0.3361(5) 1.3493(9) 0.6344(6) 0.089(5) Uani 1 1 d D U . . .
N6 N 0.2748(5) 1.2520(9) 0.6009(7) 0.071(5) Uani 1 1 d . U . . .
N7 N 0.0306(6) 0.6650(14) 0.5760(9) 0.112(6) Uani 1 1 d . U . . .
N8 N 0.0565(7) 0.5764(14) 0.6539(8) 0.143(7) Uani 1 1 d D U . . .
C1 C 0.1757(6) 0.3328(11) 0.2748(8) 0.063(5) Uani 1 1 d . U . . .
H1 H 0.1683 0.3810 0.2654 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2358(5) 0.2013(6) 0.2702(7) 0.068(5) Uani 1 1 d D U . . .
H2 H 0.2426 0.1527 0.2789 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2520(5) 0.2363(8) 0.2495(7) 0.075(6) Uani 1 1 d D U . . .
H3 H 0.2686 0.2121 0.2430 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2434(6) 0.3072(8) 0.2387(7) 0.078(5) Uani 1 1 d D U . . .
H4 H 0.2555 0.3337 0.2266 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2170(6) 0.3398(6) 0.2455(7) 0.073(5) Uani 1 1 d D U . . .
H5 H 0.2094 0.3879 0.2361 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2017(5) 0.3009(8) 0.2663(7) 0.070(5) Uani 1 1 d D U . . .
C7 C 0.1384(4) 0.3350(7) 0.3105(5) 0.075(5) Uani 1 1 d G U . . .
C8 C 0.1094(5) 0.2958(6) 0.3096(5) 0.076(6) Uani 1 1 d G U . . .
H8 H 0.1033 0.2488 0.2968 0.091 Uiso 1 1 calc R U . . .
C9 C 0.0893(4) 0.3254(7) 0.3274(6) 0.080(6) Uani 1 1 d G U . . .
H9 H 0.0695 0.2986 0.3268 0.096 Uiso 1 1 calc R U . . .
C10 C 0.0983(4) 0.3942(8) 0.3461(6) 0.078(6) Uani 1 1 d G U . . .
H10 H 0.0846 0.4145 0.3583 0.093 Uiso 1 1 calc R U . . .
C11 C 0.1272(4) 0.4334(6) 0.3470(5) 0.070(5) Uani 1 1 d G U . . .
C12 C 0.1473(4) 0.4038(7) 0.3292(5) 0.067(5) Uani 1 1 d G U . . .
H12 H 0.1671 0.4306 0.3298 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1370(4) 0.5094(5) 0.3658(5) 0.065(5) Uani 1 1 d G U . . .
C14 C 0.1058(3) 0.5543(7) 0.3544(5) 0.067(5) Uani 1 1 d G U . . .
H14 H 0.0789 0.5371 0.3354 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1140(4) 0.6244(7) 0.3706(5) 0.067(6) Uani 1 1 d G U . . .
H15 H 0.0927 0.6550 0.3628 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1534(4) 0.6496(5) 0.3983(5) 0.064(5) Uani 1 1 d G U . . .
C17 C 0.1845(3) 0.6047(7) 0.4098(5) 0.065(5) Uani 1 1 d G U . . .
H17 H 0.2114 0.6219 0.4287 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1764(4) 0.5346(7) 0.3935(5) 0.065(5) Uani 1 1 d G U . . .
H18 H 0.1977 0.5040 0.4013 0.078 Uiso 1 1 calc R U . . .
C19 C 0.1640(7) 0.7228(11) 0.4163(8) 0.067(4) Uani 1 1 d . U . . .
C20 C 0.1941(7) 0.7775(12) 0.4274(8) 0.076(5) Uani 1 1 d . U . . .
C21 C 0.2277(4) 0.7747(8) 0.4216(6) 0.074(5) Uani 1 1 d G U . . .
C22 C 0.2236(4) 0.7325(7) 0.3846(5) 0.088(6) Uani 1 1 d G U . . .
H22 H 0.2007 0.7027 0.3648 0.105 Uiso 1 1 calc R U . . .
C23 C 0.2530(5) 0.7339(7) 0.3767(5) 0.075(5) Uani 1 1 d G U . . .
H23 H 0.2502 0.7050 0.3514 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2866(4) 0.7774(8) 0.4056(5) 0.069(5) Uani 1 1 d G U . . .
C25 C 0.2906(4) 0.8196(7) 0.4426(5) 0.071(5) Uani 1 1 d G U . . .
H25 H 0.3135 0.8494 0.4624 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2612(5) 0.8183(7) 0.4506(5) 0.073(5) Uani 1 1 d G U . . .
H26 H 0.2640 0.8471 0.4758 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3173(4) 0.7837(8) 0.3955(5) 0.078(5) Uani 1 1 d G U . . .
C28 C 0.3318(5) 0.8499(7) 0.3949(5) 0.079(5) Uani 1 1 d G U . . .
H28 H 0.3251 0.8908 0.4052 0.095 Uiso 1 1 calc R U . . .
C29 C 0.3563(5) 0.8563(7) 0.3793(5) 0.077(5) Uani 1 1 d G U . . .
C30 C 0.3662(4) 0.7965(9) 0.3642(5) 0.083(6) Uani 1 1 d G U . . .
H30 H 0.3829 0.8009 0.3535 0.100 Uiso 1 1 calc R U . . .
C31 C 0.3516(5) 0.7303(7) 0.3648(6) 0.095(6) Uani 1 1 d G U . . .
H31 H 0.3584 0.6894 0.3545 0.114 Uiso 1 1 calc R U . . .
C32 C 0.3272(5) 0.7238(6) 0.3805(6) 0.089(6) Uani 1 1 d G U . . .
H32 H 0.3172 0.6786 0.3809 0.107 Uiso 1 1 calc R U . . .
C33 C 0.3539(7) 0.9804(13) 0.3719(8) 0.071(6) Uani 1 1 d . U . . .
H33 H 0.3273 0.9773 0.3626 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3703(5) 1.0494(7) 0.3753(9) 0.086(6) Uani 1 1 d D U . . .
C35 C 0.3469(4) 1.1085(9) 0.3657(10) 0.096(7) Uani 1 1 d D U . . .
H35 H 0.3203 1.1039 0.3566 0.116 Uiso 1 1 calc R U . . .
C36 C 0.3631(6) 1.1742(8) 0.3697(10) 0.107(7) Uani 1 1 d D U . . .
H36 H 0.3471 1.2158 0.3605 0.128 Uiso 1 1 calc R U . . .
C37 C 0.4029(6) 1.1794(7) 0.3873(11) 0.113(8) Uani 1 1 d D U . . .
H37 H 0.4151 1.2245 0.3925 0.136 Uiso 1 1 calc R U . . .
C38 C 0.4248(5) 1.1174(10) 0.3971(11) 0.121(8) Uani 1 1 d D U . . .
H38 H 0.4523 1.1210 0.4093 0.145 Uiso 1 1 calc R U . . .
C39 C 0.3663(6) 1.3952(10) 0.6492(6) 0.087(6) Uani 1 1 d D U . . .
H39 H 0.3769 1.4217 0.6788 0.105 Uiso 1 1 calc R U . . .
C40 C 0.3827(5) 1.4058(10) 0.6236(7) 0.095(6) Uani 1 1 d D U . . .
H40 H 0.4044 1.4378 0.6358 0.114 Uiso 1 1 calc R U . . .
C41 C 0.3666(6) 1.3687(11) 0.5801(7) 0.095(6) Uani 1 1 d D U . . .
H41 H 0.3758 1.3773 0.5603 0.114 Uiso 1 1 calc R U . . .
C42 C 0.3369(6) 1.3187(10) 0.5653(6) 0.094(6) Uani 1 1 d D U . . .
H42 H 0.3277 1.2886 0.5376 0.113 Uiso 1 1 calc R U . . .
C43 C 0.3207(5) 1.3133(10) 0.5918(7) 0.082(5) Uani 1 1 d D U . . .
C44 C 0.2889(7) 1.2613(12) 0.5771(9) 0.072(6) Uani 1 1 d . U . . .
H44 H 0.2785 1.2335 0.5480 0.086 Uiso 1 1 calc R U . . .
C45 C 0.2437(4) 1.2028(7) 0.5856(6) 0.072(5) Uani 1 1 d G U . . .
C46 C 0.2169(5) 1.2173(7) 0.5968(6) 0.090(6) Uani 1 1 d G U . . .
H46 H 0.2181 1.2616 0.6113 0.107 Uiso 1 1 calc R U . . .
C47 C 0.1883(5) 1.1671(9) 0.5868(6) 0.096(6) Uani 1 1 d G U . . .
H47 H 0.1699 1.1770 0.5945 0.115 Uiso 1 1 calc R U . . .
C48 C 0.1865(4) 1.1023(8) 0.5657(6) 0.085(6) Uani 1 1 d G U . . .
H48 H 0.1670 1.0679 0.5588 0.102 Uiso 1 1 calc R U . . .
C49 C 0.2134(5) 1.0878(6) 0.5545(5) 0.074(5) Uani 1 1 d G U . . .
C50 C 0.2420(4) 1.1380(8) 0.5645(5) 0.073(5) Uani 1 1 d G U . . .
H50 H 0.2603 1.1281 0.5568 0.088 Uiso 1 1 calc R U . . .
C51 C 0.2092(4) 1.0176(6) 0.5291(5) 0.074(5) Uani 1 1 d G U . . .
C52 C 0.2141(4) 1.0133(6) 0.4913(5) 0.070(5) Uani 1 1 d G U . . .
H52 H 0.2229 1.0536 0.4831 0.084 Uiso 1 1 calc R U . . .
C53 C 0.2061(4) 0.9499(7) 0.4656(4) 0.067(5) Uani 1 1 d G U . . .
H53 H 0.2094 0.9469 0.4398 0.081 Uiso 1 1 calc R U . . .
C54 C 0.1932(4) 0.8909(6) 0.4777(5) 0.060(5) Uani 1 1 d G U . . .
C55 C 0.1884(4) 0.8952(6) 0.5154(5) 0.073(6) Uani 1 1 d G U . . .
H55 H 0.1796 0.8549 0.5236 0.088 Uiso 1 1 calc R U . . .
C56 C 0.1963(4) 0.9586(8) 0.5411(5) 0.077(6) Uani 1 1 d G U . . .
H56 H 0.1930 0.9616 0.5669 0.092 Uiso 1 1 calc R U . . .
C57 C 0.1801(7) 0.8210(12) 0.4496(8) 0.069(5) Uani 1 1 d . U . . .
C58 C 0.1484(7) 0.7727(11) 0.4353(8) 0.067(4) Uani 1 1 d . U . . .
C59 C 0.1165(4) 0.7695(8) 0.4443(5) 0.067(5) Uani 1 1 d G U . . .
C60 C 0.0975(5) 0.8315(6) 0.4427(6) 0.081(5) Uani 1 1 d G U . . .
H60 H 0.1031 0.8751 0.4336 0.097 Uiso 1 1 calc R U . . .
C61 C 0.0703(4) 0.8298(7) 0.4543(6) 0.086(6) Uani 1 1 d G U . . .
H61 H 0.0573 0.8722 0.4532 0.103 Uiso 1 1 calc R U . . .
C62 C 0.0621(4) 0.7660(9) 0.4676(6) 0.081(5) Uani 1 1 d G U . . .
C63 C 0.0810(5) 0.7040(7) 0.4692(5) 0.085(6) Uani 1 1 d G U . . .
H63 H 0.0754 0.6604 0.4782 0.102 Uiso 1 1 calc R U . . .
C64 C 0.1083(4) 0.7057(6) 0.4575(6) 0.076(5) Uani 1 1 d G U . . .
H64 H 0.1212 0.6633 0.4586 0.091 Uiso 1 1 calc R U . . .
C65 C 0.0335(5) 0.7628(10) 0.4815(7) 0.095(6) Uani 1 1 d G U . . .
C66 C 0.0003(6) 0.8074(9) 0.4603(6) 0.113(7) Uani 1 1 d G U . . .
H66 H -0.0060 0.8394 0.4345 0.135 Uiso 1 1 calc R U . . .
C67 C -0.0238(5) 0.8051(10) 0.4766(7) 0.125(8) Uani 1 1 d G U . . .
H67 H -0.0465 0.8356 0.4621 0.150 Uiso 1 1 calc R U . . .
C68 C -0.0147(5) 0.7583(11) 0.5143(7) 0.112(7) Uani 1 1 d G U . . .
H68 H -0.0312 0.7568 0.5254 0.134 Uiso 1 1 calc R U . . .
C69 C 0.0185(6) 0.7137(9) 0.5355(6) 0.106(7) Uani 1 1 d G U . . .
C70 C 0.0426(4) 0.7160(9) 0.5192(7) 0.088(6) Uani 1 1 d G U . . .
H70 H 0.0654 0.6855 0.5337 0.106 Uiso 1 1 calc R U . . .
C71 C 0.0222(8) 0.683(2) 0.6062(11) 0.123(7) Uani 1 1 d . U . . .
H71 H 0.0093 0.7266 0.6025 0.148 Uiso 1 1 calc R U . . .
C72 C 0.0335(8) 0.6322(13) 0.6474(8) 0.130(7) Uani 1 1 d D U . . .
C73 C 0.0209(8) 0.6452(13) 0.6770(10) 0.144(8) Uani 1 1 d D U . . .
H73 H 0.0047 0.6852 0.6713 0.173 Uiso 1 1 calc R U . . .
C74 C 0.0327(9) 0.5984(16) 0.7150(9) 0.153(9) Uani 1 1 d D U . . .
H74 H 0.0272 0.6084 0.7384 0.183 Uiso 1 1 calc R U . . .
C75 C 0.0526(9) 0.5367(14) 0.7191(9) 0.155(9) Uani 1 1 d D U . . .
H75 H 0.0591 0.5021 0.7436 0.186 Uiso 1 1 calc R U . . .
C76 C 0.0629(8) 0.5262(12) 0.6867(10) 0.151(9) Uani 1 1 d D U . . .
H76 H 0.0748 0.4824 0.6876 0.181 Uiso 1 1 calc R U . . .
C80 C 0.0987(7) 0.7922(8) 0.2983(6) 0.118(8) Uani 1 1 d G U . . .
H80 H 0.0915 0.7467 0.2830 0.141 Uiso 1 1 calc R U . . .
C81 C 0.0784(5) 0.8298(12) 0.3143(7) 0.122(8) Uani 1 1 d G U . . .
H81 H 0.0553 0.8139 0.3116 0.146 Uiso 1 1 calc R U . . .
C82 C 0.0987(7) 0.8953(10) 0.3351(7) 0.125(8) Uani 1 1 d G U . . .
H82 H 0.0916 0.9310 0.3487 0.150 Uiso 1 1 calc R U . . .
C83 C 0.1316(6) 0.8982(9) 0.3319(6) 0.116(7) Uani 1 1 d G U . . .
H83 H 0.1503 0.9361 0.3431 0.140 Uiso 1 1 calc R U . . .
C84 C 0.1315(6) 0.8344(11) 0.3092(7) 0.117(7) Uani 1 1 d G U . . .
H84 H 0.1502 0.8222 0.3024 0.140 Uiso 1 1 calc R U . . .
S1 S 0.2460(3) 0.0339(4) 0.3690(3) 0.096(2) Uani 1 1 d D U . . .
O1 O 0.2878(5) 0.0161(9) 0.3945(6) 0.098(5) Uani 1 1 d D U . . .
O2 O 0.2300(5) 0.0255(9) 0.3968(6) 0.098(5) Uani 1 1 d D U . . .
O3 O 0.2344(5) 0.0988(8) 0.3403(6) 0.094(4) Uani 1 1 d D U . . .
C101 C 0.2194(6) -0.0384(10) 0.3167(7) 0.115(5) Uani 1 1 d D U . . .
F1 F 0.2348(5) -0.0340(8) 0.2924(6) 0.137(5) Uani 1 1 d D U . . .
F2 F 0.2249(5) -0.1007(8) 0.3373(6) 0.138(5) Uani 1 1 d D U . . .
F3 F 0.1807(5) -0.0210(8) 0.2877(6) 0.133(5) Uani 1 1 d D U . . .
S2 S 0.4651(3) 0.9930(6) 0.5239(4) 0.155(3) Uani 1 1 d D U . . .
O4 O 0.5067(6) 1.0056(13) 0.5578(8) 0.164(4) Uani 1 1 d D U . . .
O5 O 0.4507(6) 1.0710(11) 0.5058(8) 0.171(5) Uani 1 1 d D U . . .
O6 O 0.4448(6) 0.9457(11) 0.4867(7) 0.152(4) Uani 1 1 d D U . . .
C102 C 0.4426(8) 0.9905(13) 0.5634(9) 0.183(5) Uani 1 1 d D U . . .
F4 F 0.4047(6) 0.9766(11) 0.5337(7) 0.176(5) Uani 1 1 d D U . . .
F5 F 0.4605(7) 0.9333(11) 0.5912(7) 0.191(5) Uani 1 1 d D U . . .
F6 F 0.4513(6) 1.0498(11) 0.5879(8) 0.187(5) Uani 1 1 d D U . . .
S4 S 0.3038(6) 1.0495(9) 0.2453(6) 0.137(3) Uani 0.602(10) 1 d D U P A 1
F10 F 0.2577(8) 0.9594(12) 0.1681(9) 0.138(5) Uani 0.602(10) 1 d D U P A 1
O11 O 0.3371(9) 1.0037(18) 0.2591(13) 0.137(4) Uani 0.602(10) 1 d D U P A 1
O12 O 0.2808(9) 1.0242(17) 0.2621(11) 0.138(4) Uani 0.602(10) 1 d D U P A 1
F11 F 0.2302(7) 1.0644(13) 0.1537(9) 0.140(5) Uani 0.602(10) 1 d D U P A 1
C104 C 0.2635(8) 1.0278(14) 0.1713(9) 0.138(4) Uani 0.602(10) 1 d D U P A 1
F12 F 0.2817(8) 1.0498(13) 0.1515(9) 0.139(4) Uani 0.602(10) 1 d D U P A 1
O10 O 0.3093(10) 1.1235(12) 0.2435(11) 0.138(4) Uani 0.602(10) 1 d D U P A 1
S4' S 0.3084(8) 1.0417(13) 0.2348(11) 0.138(3) Uani 0.398(10) 1 d D U P A 2
O12' O 0.2868(14) 1.075(2) 0.2512(18) 0.138(4) Uani 0.398(10) 1 d D U P A 2
O10' O 0.2851(12) 1.022(2) 0.1846(12) 0.138(4) Uani 0.398(10) 1 d D U P A 2
O11' O 0.3376(14) 0.990(2) 0.2693(17) 0.136(4) Uani 0.398(10) 1 d D U P A 2
C204 C 0.3466(10) 1.1184(16) 0.2424(12) 0.140(4) Uani 0.398(10) 1 d D U P A 2
F11' F 0.3708(11) 1.1036(19) 0.2296(13) 0.141(5) Uani 0.398(10) 1 d D U P A 2
F12' F 0.3720(11) 1.1365(19) 0.2901(11) 0.142(6) Uani 0.398(10) 1 d D U P A 2
F10' F 0.3265(11) 1.1750(16) 0.2163(13) 0.142(5) Uani 0.398(10) 1 d D U P A 2
N1S N 0.2973(8) 1.1433(15) 0.5081(10) 0.114(8) Uani 1 1 d . U . . .
C2S C 0.3172(8) 1.0080(15) 0.5050(10) 0.111(9) Uani 1 1 d . U . . .
H2S1 H 0.2925 0.9821 0.4801 0.167 Uiso 1 1 calc R U . . .
H2S2 H 0.3303 0.9853 0.5376 0.167 Uiso 1 1 calc R U . . .
H2S3 H 0.3355 1.0074 0.4954 0.167 Uiso 1 1 calc R U . . .
C1S C 0.3061(9) 1.0889(18) 0.5080(10) 0.098(9) Uani 1 1 d . U . . .
S3 S 0.1069(5) 0.1377(9) 0.2069(7) 0.153(5) Uani 0.687(16) 1 d D U P B 1
O8 O 0.1357(7) 0.1266(15) 0.2567(9) 0.124(7) Uani 0.687(16) 1 d D U P B 1
O7 O 0.0957(12) 0.2130(16) 0.1883(17) 0.198(13) Uiso 0.687(16) 1 d D U P B 1
F7 F 0.0456(12) 0.151(2) 0.2158(17) 0.31(2) Uiso 0.687(16) 1 d D U P B 1
F8 F 0.0557(10) 0.0407(18) 0.2016(15) 0.253(16) Uiso 0.687(16) 1 d D U P B 1
C103 C 0.0534(8) 0.1083(19) 0.1908(13) 0.228(15) Uiso 0.687(16) 1 d D U P B 1
O9 O 0.1120(12) 0.095(2) 0.1755(14) 0.233(13) Uiso 0.687(16) 1 d D U P B 1
F9 F 0.0262(9) 0.119(2) 0.1427(12) 0.241(15) Uiso 0.687(16) 1 d D U P B 1
S3' S 0.0898(12) 0.163(2) 0.2062(15) 0.172(8) Uiso 0.313(16) 1 d D U P B 2
O8' O 0.0484(13) 0.170(4) 0.180(3) 0.221(19) Uiso 0.313(16) 1 d D U P B 2
O9' O 0.115(2) 0.138(3) 0.2563(16) 0.156(9) Uiso 0.313(16) 1 d D U P B 2
O7' O 0.108(2) 0.224(3) 0.199(3) 0.167(17) Uiso 0.313(16) 1 d D U P B 2
F7' F 0.087(2) 0.024(3) 0.177(3) 0.24(2) Uiso 0.313(16) 1 d D U P B 2
F9' F 0.1388(15) 0.078(4) 0.192(3) 0.25(3) Uiso 0.313(16) 1 d D U P B 2
C203 C 0.0997(15) 0.085(3) 0.1716(19) 0.190(12) Uiso 0.313(16) 1 d D U P B 2
F8' F 0.080(2) 0.098(4) 0.1233(19) 0.27(3) Uiso 0.313(16) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
C20 Co3 C58 63.2(10) . .
C20 Co3 C57 42.3(9) . .
C58 Co3 C57 41.9(8) . .
C20 Co3 C19 43.7(9) . .
C58 Co3 C19 43.5(8) . .
C57 Co3 C19 61.2(9) . .
C20 Co3 C84 113.4(9) . .
C58 Co3 C84 169.7(9) . .
C57 Co3 C84 142.4(9) . .
C19 Co3 C84 127.0(9) . .
C20 Co3 C83 120.7(9) . .
C58 Co3 C83 149.9(9) . .
C57 Co3 C83 117.9(8) . .
C19 Co3 C83 160.4(10) . .
C84 Co3 C83 40.4(3) . .
C20 Co3 C80 134.1(9) . .
C58 Co3 C80 134.7(9) . .
C57 Co3 C80 174.6(8) . .
C19 Co3 C80 113.4(7) . .
C84 Co3 C80 39.9(3) . .
C83 Co3 C80 67.1(4) . .
C20 Co3 C82 151.1(9) . .
C58 Co3 C82 121.0(9) . .
C57 Co3 C82 118.8(8) . .
C19 Co3 C82 159.6(10) . .
C84 Co3 C82 67.0(4) . .
C83 Co3 C82 39.9(3) . .
C80 Co3 C82 66.2(4) . .
C20 Co3 C81 169.6(9) . .
C58 Co3 C81 114.9(9) . .
C57 Co3 C81 143.5(9) . .
C19 Co3 C81 127.3(8) . .
C84 Co3 C81 66.6(3) . .
C83 Co3 C81 66.5(4) . .
C80 Co3 C81 39.2(3) . .
C82 Co3 C81 39.2(3) . .
O8 Cd1 O3 95.7(8) . .
O8 Cd1 N5 87.1(8) . 7_566
O3 Cd1 N5 104.3(6) . 7_566
O8 Cd1 N1 96.1(8) . .
O3 Cd1 N1 82.0(5) . .
N5 Cd1 N1 172.6(6) 7_566 .
O8 Cd1 N2 96.5(8) . .
O3 Cd1 N2 151.6(6) . .
N5 Cd1 N2 101.9(6) 7_566 .
N1 Cd1 N2 71.2(6) . .
O8 Cd1 N6 156.6(8) . 7_566
O3 Cd1 N6 99.4(6) . 7_566
N5 Cd1 N6 71.9(6) 7_566 7_566
N1 Cd1 N6 103.5(6) . 7_566
N2 Cd1 N6 78.3(6) . 7_566
O3 Cd1 O9' 111.5(15) . .
N5 Cd1 O9' 73.4(12) 7_566 .
N1 Cd1 O9' 108.2(12) . .
N2 Cd1 O9' 86.5(14) . .
N6 Cd1 O9' 138.0(14) 7_566 .
O4 Cd2 N7 91.5(9) 5_676 7_566
O4 Cd2 N3 158.3(9) 5_676 .
N7 Cd2 N3 109.7(7) 7_566 .
O4 Cd2 N8 82.8(9) 5_676 7_566
N7 Cd2 N8 73.1(9) 7_566 7_566
N3 Cd2 N8 107.3(8) . 7_566
O4 Cd2 N4 86.7(8) 5_676 .
N7 Cd2 N4 172.9(8) 7_566 .
N3 Cd2 N4 72.8(7) . .
N8 Cd2 N4 99.9(8) 7_566 .
O4 Cd2 O6 93.1(7) 5_676 .
N7 Cd2 O6 98.0(8) 7_566 .
N3 Cd2 O6 79.6(7) . .
N8 Cd2 O6 170.1(8) 7_566 .
N4 Cd2 O6 88.9(8) . .
C2 N1 C6 117.5(4) . .
C2 N1 Cd1 127.0(8) . .
C6 N1 Cd1 115.0(8) . .
C1 N2 C7 123.2(16) . .
C1 N2 Cd1 112.7(15) . .
C7 N2 Cd1 122.6(12) . .
C33 N3 C29 120(2) . .
C33 N3 Cd2 114.5(17) . .
C29 N3 Cd2 124.8(13) . .
C34 N4 C38 117.5(4) . .
C34 N4 Cd2 112.1(10) . .
C38 N4 Cd2 129.6(10) . .
C39 N5 C43 117.6(4) . .
C39 N5 Cd1 126.8(10) . 7_566
C43 N5 Cd1 115.3(9) . 7_566
C44 N6 C45 122(2) . .
C44 N6 Cd1 112.1(17) . 7_566
C45 N6 Cd1 125.4(13) . 7_566
C71 N7 C69 117(3) . .
C71 N7 Cd2 117(2) . 7_566
C69 N7 Cd2 125.5(16) . 7_566
C72 N8 C76 117.3(5) . .
C72 N8 Cd2 113.7(15) . 7_566
C76 N8 Cd2 125.3(15) . 7_566
N2 C1 C6 122.8(19) . .
N2 C1 H1 118.6 . .
C6 C1 H1 118.6 . .
N1 C2 C3 123.7(4) . .
N1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C4 C3 C2 118.1(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 119.0(4) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
N1 C6 C5 122.1(4) . .
N1 C6 C1 117.6(14) . .
C5 C6 C1 120.3(14) . .
C8 C7 C12 120.0 . .
C8 C7 N2 118.1(12) . .
C12 C7 N2 121.7(12) . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C13 118.3(11) . .
C10 C11 C13 121.6(11) . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 120.0 . .
C14 C13 C11 119.0(11) . .
C18 C13 C11 121.0(11) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 C19 122.7(13) . .
C17 C16 C19 117.3(13) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C16 C19 C58 133(2) . .
C16 C19 C20 139(2) . .
C58 C19 C20 88.0(18) . .
C16 C19 Co3 126.8(13) . .
C58 C19 Co3 66.3(12) . .
C20 C19 Co3 65.9(13) . .
C57 C20 C19 89.5(19) . .
C57 C20 C21 140(2) . .
C19 C20 C21 130.0(19) . .
C57 C20 Co3 70.9(13) . .
C19 C20 Co3 70.3(12) . .
C21 C20 Co3 123.3(15) . .
C22 C21 C26 120.0 . .
C22 C21 C20 119.7(13) . .
C26 C21 C20 120.1(13) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C27 118.8(12) . .
C23 C24 C27 121.1(12) . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C28 C27 C32 120.0 . .
C28 C27 C24 120.3(12) . .
C32 C27 C24 119.2(12) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 N3 118.8(14) . .
C28 C29 N3 121.1(14) . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
N3 C33 C34 122(2) . .
N3 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
N4 C34 C35 123.7(4) . .
N4 C34 C33 117.7(16) . .
C35 C34 C33 118.6(16) . .
C36 C35 C34 118.0(4) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 C37 119.5(4) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
C36 C37 C38 119.0(4) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
N4 C38 C37 122.1(4) . .
N4 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
N5 C39 C40 123.6(4) . .
N5 C39 H39 118.2 . .
C40 C39 H39 118.2 . .
C41 C40 C39 118.1(4) . .
C41 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
C40 C41 C42 119.5(4) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C41 C42 C43 118.7(4) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
N5 C43 C42 122.1(4) . .
N5 C43 C44 117.1(15) . .
C42 C43 C44 120.5(16) . .
N6 C44 C43 123(2) . .
N6 C44 H44 118.5 . .
C43 C44 H44 118.5 . .
C46 C45 C50 120.0 . .
C46 C45 N6 118.2(13) . .
C50 C45 N6 121.4(13) . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 C51 121.6(11) . .
C48 C49 C51 118.3(12) . .
C49 C50 C45 120.0 . .
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 C49 121.6(11) . .
C56 C51 C49 118.1(11) . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C57 114.8(12) . .
C53 C54 C57 125.0(12) . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C58 C57 C20 92.0(19) . .
C58 C57 C54 133(2) . .
C20 C57 C54 135(2) . .
C58 C57 Co3 67.2(12) . .
C20 C57 Co3 66.8(12) . .
C54 C57 Co3 124.4(14) . .
C57 C58 C19 90.2(19) . .
C57 C58 C59 134.0(19) . .
C19 C58 C59 135.2(19) . .
C57 C58 Co3 70.9(13) . .
C19 C58 Co3 70.2(12) . .
C59 C58 Co3 124.6(14) . .
C60 C59 C64 120.0 . .
C60 C59 C58 119.6(13) . .
C64 C59 C58 120.2(13) . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 C65 121.2(13) . .
C63 C62 C65 118.8(13) . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C66 C65 C70 120.0 . .
C66 C65 C62 122.3(14) . .
C70 C65 C62 117.6(14) . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 N7 116.9(16) . .
C68 C69 N7 123.1(16) . .
C69 C70 C65 120.0 . .
C69 C70 H70 120.0 . .
C65 C70 H70 120.0 . .
N7 C71 C72 118(3) . .
N7 C71 H71 121.1 . .
C72 C71 H71 121.1 . .
N8 C72 C73 123.5(4) . .
N8 C72 C71 117(2) . .
C73 C72 C71 120(2) . .
C74 C73 C72 118.0(4) . .
C74 C73 H73 121.0 . .
C72 C73 H73 121.0 . .
C73 C74 C75 119.5(4) . .
C73 C74 H74 120.2 . .
C75 C74 H74 120.2 . .
C74 C75 C76 118.8(4) . .
C74 C75 H75 120.6 . .
C76 C75 H75 120.6 . .
N8 C76 C75 121.8(5) . .
N8 C76 H76 119.1 . .
C75 C76 H76 119.1 . .
C84 C80 C81 108.0 . .
C84 C80 Co3 68.3(7) . .
C81 C80 Co3 71.5(8) . .
C84 C80 H80 126.0 . .
C81 C80 H80 126.0 . .
Co3 C80 H80 125.7 . .
C82 C81 C80 108.0 . .
C82 C81 Co3 69.5(7) . .
C80 C81 Co3 69.2(7) . .
C82 C81 H81 126.0 . .
C80 C81 H81 126.0 . .
Co3 C81 H81 126.9 . .
C83 C82 C81 108.0 . .
C83 C82 Co3 68.3(8) . .
C81 C82 Co3 71.4(7) . .
C83 C82 H82 126.0 . .
C81 C82 H82 126.0 . .
Co3 C82 H82 125.9 . .
C82 C83 C84 108.0 . .
C82 C83 Co3 71.8(8) . .
C84 C83 Co3 69.7(7) . .
C82 C83 H83 126.0 . .
C84 C83 H83 126.0 . .
Co3 C83 H83 124.1 . .
C80 C84 C83 108.0 . .
C80 C84 Co3 71.7(7) . .
C83 C84 Co3 69.9(7) . .
C80 C84 H84 126.0 . .
C83 C84 H84 126.0 . .
Co3 C84 H84 124.0 . .
O2 S1 O1 116.6(10) . .
O2 S1 O3 115.0(10) . .
O1 S1 O3 113.2(10) . .
O2 S1 C101 105.8(10) . .
O1 S1 C101 101.8(10) . .
O3 S1 C101 102.0(9) . .
S1 O3 Cd1 131.9(10) . .
F1 C101 F2 112.8(18) . .
F1 C101 F3 110.6(18) . .
F2 C101 F3 111.3(18) . .
F1 C101 S1 106.9(14) . .
F2 C101 S1 109.1(14) . .
F3 C101 S1 105.9(13) . .
O6 S2 O4 130.5(16) . .
O6 S2 O5 112.3(14) . .
O4 S2 O5 98.8(13) . .
O6 S2 C102 108.2(12) . .
O4 S2 C102 107.2(12) . .
O5 S2 C102 93.3(12) . .
S2 O4 Cd2 156.8(16) . 5_676
S2 O6 Cd2 128.1(13) . .
F4 C102 F6 114(2) . .
F4 C102 F5 107(2) . .
F6 C102 F5 115(2) . .
F4 C102 S2 108.8(16) . .
F6 C102 S2 109.2(16) . .
F5 C102 S2 101.2(16) . .
O10 S4 O12 120(2) . .
O10 S4 O11 117(2) . .
O12 S4 O11 114(2) . .
O10 S4 C104 100.5(16) . .
O12 S4 C104 98.7(16) . .
O11 S4 C104 101.8(17) . .
F10 C104 F11 113(2) . .
F10 C104 F12 114(2) . .
F11 C104 F12 111(2) . .
F10 C104 S4 105.9(18) . .
F11 C104 S4 108.5(18) . .
F12 C104 S4 104.1(18) . .
O10' S4' O12' 116(3) . .
O10' S4' O11' 115(3) . .
O12' S4' O11' 114(3) . .
O10' S4' C204 106(2) . .
O12' S4' C204 105(2) . .
O11' S4' C204 99(2) . .
F10' C204 F11' 105(3) . .
F10' C204 F12' 109(3) . .
F11' C204 F12' 103(3) . .
F10' C204 S4' 111(2) . .
F11' C204 S4' 119(2) . .
F12' C204 S4' 109(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 . .
N1S C1S C2S 177(4) . .
O8 S3 O9 114(2) . .
O8 S3 O7 118(2) . .
O9 S3 O7 112(2) . .
O8 S3 C103 107.8(16) . .
O9 S3 C103 105.2(19) . .
O7 S3 C103 97.4(17) . .
S3 O8 Cd1 138(2) . .
F8 C103 F9 110(3) . .
F8 C103 F7 115(3) . .
F9 C103 F7 109(3) . .
F8 C103 S3 108(2) . .
F9 C103 S3 107(2) . .
F7 C103 S3 108(2) . .
O8' S3' O9' 121(3) . .
O8' S3' O7' 112(3) . .
O9' S3' O7' 112(3) . .
O8' S3' C203 108(2) . .
O9' S3' C203 100(2) . .
O7' S3' C203 101(2) . .
S3' O9' Cd1 123(4) . .
F7' C203 F8' 109(3) . .
F7' C203 F9' 108(3) . .
F8' C203 F9' 108(3) . .
F7' C203 S3' 108(3) . .
F8' C203 S3' 112(3) . .
F9' C203 S3' 112(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co3 C20 1.96(2) .
Co3 C58 1.96(2) .
Co3 C57 2.01(2) .
Co3 C19 2.02(2) .
Co3 C84 2.056(18) .
Co3 C83 2.059(17) .
Co3 C80 2.100(17) .
Co3 C82 2.105(18) .
Co3 C81 2.130(19) .
Cd1 O8 2.22(3) .
Cd1 O3 2.276(15) .
Cd1 N5 2.298(13) 7_566
Cd1 N1 2.315(12) .
Cd1 N2 2.365(16) .
Cd1 N6 2.406(18) 7_566
Cd1 O9' 2.61(6) .
Cd2 O4 2.08(2) 5_676
Cd2 N7 2.25(2) 7_566
Cd2 N3 2.28(2) .
Cd2 N8 2.304(16) 7_566
Cd2 N4 2.341(13) .
Cd2 O6 2.387(19) .
N1 C2 1.345(5) .
N1 C6 1.347(5) .
N2 C1 1.29(2) .
N2 C7 1.48(2) .
N3 C33 1.26(3) .
N3 C29 1.44(2) .
N4 C34 1.344(5) .
N4 C38 1.346(5) .
N5 C39 1.345(5) .
N5 C43 1.345(5) .
N5 Cd1 2.298(13) 7_566
N6 C44 1.24(3) .
N6 C45 1.41(2) .
N6 Cd1 2.406(18) 7_566
N7 C71 1.29(3) .
N7 C69 1.45(3) .
N7 Cd2 2.25(2) 7_566
N8 C72 1.345(5) .
N8 C76 1.348(5) .
N8 Cd2 2.304(16) 7_566
C1 C6 1.40(2) .
C1 H1 0.9500 .
C2 C3 1.381(5) .
C2 H2 0.9500 .
C3 C4 1.375(5) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.391(5) .
C5 H5 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 C13 1.518(14) .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 C19 1.46(2) .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C58 1.48(3) .
C19 C20 1.48(3) .
C20 C57 1.43(3) .
C20 C21 1.51(3) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C27 1.497(17) .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.44(3) .
C33 H33 0.9500 .
C34 C35 1.381(5) .
C35 C36 1.376(5) .
C35 H35 0.9500 .
C36 C37 1.381(5) .
C36 H36 0.9500 .
C37 C38 1.391(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.381(5) .
C39 H39 0.9500 .
C40 C41 1.375(5) .
C40 H40 0.9500 .
C41 C42 1.382(5) .
C41 H41 0.9500 .
C42 C43 1.392(5) .
C42 H42 0.9500 .
C43 C44 1.47(3) .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C51 1.523(14) .
C50 H50 0.9500 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 C57 1.52(2) .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.42(3) .
C58 C59 1.51(3) .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 C65 1.503(17) .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C70 H70 0.9500 .
C71 C72 1.50(4) .
C71 H71 0.9500 .
C72 C73 1.383(5) .
C73 C74 1.374(5) .
C73 H73 0.9500 .
C74 C75 1.383(5) .
C74 H74 0.9500 .
C75 C76 1.392(5) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C80 C84 1.4200 .
C80 C81 1.4200 .
C80 H80 0.9500 .
C81 C82 1.4200 .
C81 H81 0.9500 .
C82 C83 1.4200 .
C82 H82 0.9500 .
C83 C84 1.4200 .
C83 H83 0.9500 .
C84 H84 0.9500 .
S1 O2 1.427(14) .
S1 O1 1.440(14) .
S1 O3 1.449(14) .
S1 C101 1.955(18) .
C101 F1 1.299(17) .
C101 F2 1.309(17) .
C101 F3 1.324(17) .
S2 O6 1.341(17) .
S2 O4 1.406(17) .
S2 O5 1.566(19) .
S2 C102 2.01(2) .
O4 Cd2 2.08(2) 5_676
C102 F4 1.289(18) .
C102 F6 1.301(18) .
C102 F5 1.323(19) .
S4 O10 1.42(2) .
S4 O12 1.44(2) .
S4 O11 1.45(2) .
S4 C104 2.04(2) .
F10 C104 1.303(19) .
F11 C104 1.323(19) .
C104 F12 1.326(19) .
S4' O10' 1.40(3) .
S4' O12' 1.44(3) .
S4' O11' 1.44(3) .
S4' C204 2.04(2) .
C204 F10' 1.31(2) .
C204 F11' 1.32(2) .
C204 F12' 1.33(2) .
N1S C1S 1.09(3) .
C2S C1S 1.61(4) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
S3 O8 1.37(2) .
S3 O9 1.43(2) .
S3 O7 1.51(2) .
S3 C103 2.01(2) .
F7 C103 1.32(2) .
F8 C103 1.31(2) .
C103 F9 1.32(2) .
S3' O8' 1.390(19) .
S3' O9' 1.42(2) .
S3' O7' 1.45(2) .
S3' C203 2.056(19) .
F7' C203 1.32(2) .
F9' C203 1.34(2) .
C203 F8' 1.33(2) .
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
C7 N2 C1 C6 171.3(17) . .
Cd1 N2 C1 C6 5(3) . .
C6 N1 C2 C3 0(3) . .
Cd1 N1 C2 C3 -172.0(15) . .
N1 C2 C3 C4 2(3) . .
C2 C3 C4 C5 -4(3) . .
C3 C4 C5 C6 4(3) . .
C2 N1 C6 C5 0(3) . .
Cd1 N1 C6 C5 172.8(16) . .
C2 N1 C6 C1 179.6(18) . .
Cd1 N1 C6 C1 -8(2) . .
C4 C5 C6 N1 -2(3) . .
C4 C5 C6 C1 178.5(19) . .
N2 C1 C6 N1 2(3) . .
N2 C1 C6 C5 -178.6(19) . .
C1 N2 C7 C8 150.6(16) . .
Cd1 N2 C7 C8 -44.3(15) . .
C1 N2 C7 C12 -34(2) . .
Cd1 N2 C7 C12 130.8(10) . .
C12 C7 C8 C9 0.0 . .
N2 C7 C8 C9 175.1(14) . .
C7 C8 C9 C10 0.0 . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C13 178.2(13) . .
C10 C11 C12 C7 0.0 . .
C13 C11 C12 C7 -178.3(13) . .
C8 C7 C12 C11 0.0 . .
N2 C7 C12 C11 -174.9(15) . .
C12 C11 C13 C14 139.5(9) . .
C10 C11 C13 C14 -38.7(14) . .
C12 C11 C13 C18 -39.7(14) . .
C10 C11 C13 C18 142.0(9) . .
C18 C13 C14 C15 0.0 . .
C11 C13 C14 C15 -179.2(13) . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C14 C15 C16 C19 179.6(16) . .
C15 C16 C17 C18 0.0 . .
C19 C16 C17 C18 -179.6(15) . .
C16 C17 C18 C13 0.0 . .
C14 C13 C18 C17 0.0 . .
C11 C13 C18 C17 179.2(14) . .
C15 C16 C19 C58 37(3) . .
C17 C16 C19 C58 -144(2) . .
C15 C16 C19 C20 -149(2) . .
C17 C16 C19 C20 31(3) . .
C15 C16 C19 Co3 -53(2) . .
C17 C16 C19 Co3 126.1(15) . .
C16 C19 C20 C57 -171(2) . .
C58 C19 C20 C57 5.0(17) . .
Co3 C19 C20 C57 69.9(13) . .
C16 C19 C20 C21 2(4) . .
C58 C19 C20 C21 178(2) . .
Co3 C19 C20 C21 -117(2) . .
C16 C19 C20 Co3 119(3) . .
C58 C19 C20 Co3 -64.9(12) . .
C57 C20 C21 C22 -162(3) . .
C19 C20 C21 C22 30(3) . .
Co3 C20 C21 C22 -61.7(19) . .
C57 C20 C21 C26 13(4) . .
C19 C20 C21 C26 -155.2(18) . .
Co3 C20 C21 C26 113.4(14) . .
C26 C21 C22 C23 0.0 . .
C20 C21 C22 C23 175.1(16) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C27 -175.8(13) . .
C23 C24 C25 C26 0.0 . .
C27 C24 C25 C26 175.9(13) . .
C24 C25 C26 C21 0.0 . .
C22 C21 C26 C25 0.0 . .
C20 C21 C26 C25 -175.1(16) . .
C25 C24 C27 C28 -41.2(14) . .
C23 C24 C27 C28 134.6(10) . .
C25 C24 C27 C32 147.1(8) . .
C23 C24 C27 C32 -37.1(14) . .
C32 C27 C28 C29 0.0 . .
C24 C27 C28 C29 -171.7(14) . .
C27 C28 C29 C30 0.0 . .
C27 C28 C29 N3 -176.6(15) . .
C33 N3 C29 C30 148.0(17) . .
Cd2 N3 C29 C30 -42.9(18) . .
C33 N3 C29 C28 -35(2) . .
Cd2 N3 C29 C28 133.7(11) . .
C28 C29 C30 C31 0.0 . .
N3 C29 C30 C31 176.6(15) . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
C24 C27 C32 C31 171.8(13) . .
C29 N3 C33 C34 177.0(19) . .
Cd2 N3 C33 C34 7(3) . .
C38 N4 C34 C35 2(4) . .
Cd2 N4 C34 C35 173(2) . .
C38 N4 C34 C33 -174(2) . .
Cd2 N4 C34 C33 -4(3) . .
N3 C33 C34 N4 -2(4) . .
N3 C33 C34 C35 -179(2) . .
N4 C34 C35 C36 2(4) . .
C33 C34 C35 C36 179(2) . .
C34 C35 C36 C37 -6(4) . .
C35 C36 C37 C38 5(4) . .
C34 N4 C38 C37 -4(4) . .
Cd2 N4 C38 C37 -172(2) . .
C36 C37 C38 N4 0(5) . .
C43 N5 C39 C40 -2(3) . .
Cd1 N5 C39 C40 171.5(17) 7_566 .
N5 C39 C40 C41 2(4) . .
C39 C40 C41 C42 -5(4) . .
C40 C41 C42 C43 8(4) . .
C39 N5 C43 C42 5(3) . .
Cd1 N5 C43 C42 -169.2(18) 7_566 .
C39 N5 C43 C44 178(2) . .
Cd1 N5 C43 C44 4(2) 7_566 .
C41 C42 C43 N5 -8(4) . .
C41 C42 C43 C44 179(2) . .
C45 N6 C44 C43 178.8(17) . .
Cd1 N6 C44 C43 -8(3) 7_566 .
N5 C43 C44 N6 3(3) . .
C42 C43 C44 N6 176(2) . .
C44 N6 C45 C46 -149.2(18) . .
Cd1 N6 C45 C46 38.5(17) 7_566 .
C44 N6 C45 C50 37(2) . .
Cd1 N6 C45 C50 -135.1(11) 7_566 .
C50 C45 C46 C47 0.0 . .
N6 C45 C46 C47 -173.7(15) . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C47 C48 C49 C51 -177.2(13) . .
C48 C49 C50 C45 0.0 . .
C51 C49 C50 C45 177.1(14) . .
C46 C45 C50 C49 0.0 . .
N6 C45 C50 C49 173.5(16) . .
C50 C49 C51 C52 -37.3(15) . .
C48 C49 C51 C52 139.9(10) . .
C50 C49 C51 C56 149.0(9) . .
C48 C49 C51 C56 -33.8(14) . .
C56 C51 C52 C53 0.0 . .
C49 C51 C52 C53 -173.6(14) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C52 C53 C54 C57 174.4(16) . .
C53 C54 C55 C56 0.0 . .
C57 C54 C55 C56 -175.0(14) . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C49 C51 C56 C55 173.8(13) . .
C19 C20 C57 C58 -5.2(18) . .
C21 C20 C57 C58 -176(3) . .
Co3 C20 C57 C58 64.1(13) . .
C19 C20 C57 C54 175(2) . .
C21 C20 C57 C54 3(5) . .
Co3 C20 C57 C54 -116(2) . .
C19 C20 C57 Co3 -69.3(12) . .
C21 C20 C57 Co3 119(3) . .
C55 C54 C57 C58 35(3) . .
C53 C54 C57 C58 -140(2) . .
C55 C54 C57 C20 -145(2) . .
C53 C54 C57 C20 41(3) . .
C55 C54 C57 Co3 124.8(14) . .
C53 C54 C57 Co3 -50(2) . .
C20 C57 C58 C19 5.3(18) . .
C54 C57 C58 C19 -175(2) . .
Co3 C57 C58 C19 69.0(12) . .
C20 C57 C58 C59 176(2) . .
C54 C57 C58 C59 -4(4) . .
Co3 C57 C58 C59 -120(2) . .
C20 C57 C58 Co3 -63.7(13) . .
C54 C57 C58 Co3 116(2) . .
C16 C19 C58 C57 171(2) . .
C20 C19 C58 C57 -5.1(17) . .
Co3 C19 C58 C57 -69.6(12) . .
C16 C19 C58 C59 1(4) . .
C20 C19 C58 C59 -176(2) . .
Co3 C19 C58 C59 120(2) . .
C16 C19 C58 Co3 -119(2) . .
C20 C19 C58 Co3 64.5(12) . .
C57 C58 C59 C60 40(3) . .
C19 C58 C59 C60 -153(2) . .
Co3 C58 C59 C60 -56.9(19) . .
C57 C58 C59 C64 -136(2) . .
C19 C58 C59 C64 31(3) . .
Co3 C58 C59 C64 127.7(13) . .
C64 C59 C60 C61 0.0 . .
C58 C59 C60 C61 -175.5(15) . .
C59 C60 C61 C62 0.0 . .
C60 C61 C62 C63 0.0 . .
C60 C61 C62 C65 178.6(15) . .
C61 C62 C63 C64 0.0 . .
C65 C62 C63 C64 -178.6(14) . .
C62 C63 C64 C59 0.0 . .
C60 C59 C64 C63 0.0 . .
C58 C59 C64 C63 175.4(15) . .
C61 C62 C65 C66 32.8(16) . .
C63 C62 C65 C66 -148.6(10) . .
C61 C62 C65 C70 -143.4(11) . .
C63 C62 C65 C70 35.1(16) . .
C70 C65 C66 C67 0.0 . .
C62 C65 C66 C67 -176.2(16) . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C67 C68 C69 N7 178(2) . .
C71 N7 C69 C70 149(2) . .
Cd2 N7 C69 C70 -33(2) 7_566 .
C71 N7 C69 C68 -29(3) . .
Cd2 N7 C69 C68 148.4(11) 7_566 .
C68 C69 C70 C65 0.0 . .
N7 C69 C70 C65 -178.2(19) . .
C66 C65 C70 C69 0.0 . .
C62 C65 C70 C69 176.3(15) . .
C69 N7 C71 C72 178(2) . .
Cd2 N7 C71 C72 1(3) 7_566 .
C76 N8 C72 C73 9(4) . .
Cd2 N8 C72 C73 168(2) 7_566 .
C76 N8 C72 C71 -172(3) . .
Cd2 N8 C72 C71 -13(3) 7_566 .
N7 C71 C72 N8 9(4) . .
N7 C71 C72 C73 -172(3) . .
N8 C72 C73 C74 0(5) . .
C71 C72 C73 C74 -179(3) . .
C72 C73 C74 C75 -7(5) . .
C73 C74 C75 C76 5(5) . .
C72 N8 C76 C75 -11(4) . .
Cd2 N8 C76 C75 -168(2) 7_566 .
C74 C75 C76 N8 5(5) . .
C84 C80 C81 C82 0.0 . .
Co3 C80 C81 C82 58.8(7) . .
C84 C80 C81 Co3 -58.8(7) . .
C80 C81 C82 C83 0.0 . .
Co3 C81 C82 C83 58.7(7) . .
C80 C81 C82 Co3 -58.7(7) . .
C81 C82 C83 C84 0.0 . .
Co3 C82 C83 C84 60.6(7) . .
C81 C82 C83 Co3 -60.6(7) . .
C81 C80 C84 C83 0.0 . .
Co3 C80 C84 C83 -60.8(7) . .
C81 C80 C84 Co3 60.8(7) . .
C82 C83 C84 C80 0.0 . .
Co3 C83 C84 C80 62.0(8) . .
C82 C83 C84 Co3 -62.0(8) . .
O2 S1 O3 Cd1 -10.3(17) . .
O1 S1 O3 Cd1 -147.9(12) . .
C101 S1 O3 Cd1 103.6(13) . .
O6 S2 O4 Cd2 106(4) . 5_676
O5 S2 O4 Cd2 -24(4) . 5_676
C102 S2 O4 Cd2 -120(4) . 5_676
O4 S2 O6 Cd2 -66(3) . .
O5 S2 O6 Cd2 58(2) . .
C102 S2 O6 Cd2 160.0(14) . .
O9 S3 O8 Cd1 109(3) . .
O7 S3 O8 Cd1 -25(4) . .
C103 S3 O8 Cd1 -134(2) . .
O8' S3' O9' Cd1 -146(4) . .
O7' S3' O9' Cd1 -10(5) . .
C203 S3' O9' Cd1 96(3) . .
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 0.000 0.000 -0.004 2502 387 ' '
2 0.500 0.500 0.108 2502 387 ' '
