# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_119
_database_code_depnum_ccdc_archive 'CCDC 1445470'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            
'{Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13FH6NO4]4}'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H212 Cl4 Co16 F4 N4 O44 S16'
# Unidentified solvents are not included in the calculation. 
_chemical_formula_weight         5241.43

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'
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'
F F 0.0727 0.0534 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   42.6717(11)
_cell_length_b                   26.3547(7)
_cell_length_c                   33.6116(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.5760(10)
_cell_angle_gamma                90
_cell_volume                     34644.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9611
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      42.71

_exptl_crystal_description       diamond
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_F_000             10672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    7.418
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.402
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170876
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         42.720
_diffrn_reflns_theta_full        42.720
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12358
_reflns_number_gt                10743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+547.6978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12358
_refine_ls_number_parameters     1372
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.35013(3) 0.31751(6) 0.59050(5) 0.0321(4) Uani 1 1 d . . . . .
Co2 Co 0.41105(3) 0.34998(6) 0.56140(5) 0.0319(4) Uani 1 1 d . . . . .
Co3 Co 0.41240(3) 0.46441(6) 0.60161(5) 0.0328(4) Uani 1 1 d . . . . .
Co4 Co 0.34783(3) 0.42914(6) 0.63044(4) 0.0319(4) Uani 1 1 d . . . . .
Co5 Co 0.57187(4) 0.06798(6) 0.67242(5) 0.0395(5) Uani 1 1 d . . . . .
Co6 Co 0.64608(4) 0.10714(6) 0.75131(5) 0.0370(5) Uani 1 1 d . . . . .
Co7 Co 0.63841(3) 0.21692(6) 0.70267(5) 0.0362(5) Uani 1 1 d . . . . .
Co8 Co 0.56748(3) 0.17980(6) 0.62704(5) 0.0348(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40270(5) 0.37833(9) 0.63502(7) 0.0345(6) Uani 1 1 d . . . . .
Cl2 Cl 0.58928(5) 0.15836(9) 0.71137(7) 0.0383(7) Uani 1 1 d . . . . .
S1 S 0.29566(6) 0.28764(9) 0.53073(8) 0.0336(7) Uani 1 1 d . . . . .
S2 S 0.39782(6) 0.34568(10) 0.48135(8) 0.0390(7) Uani 1 1 d . . . . .
S3 S 0.39743(6) 0.53582(10) 0.54757(8) 0.0411(7) Uani 1 1 d . . . . .
S4 S 0.29329(6) 0.47744(9) 0.59530(7) 0.0328(7) Uani 1 1 d . . . . .
S5 S 0.57748(6) -0.00713(10) 0.62989(9) 0.0499(8) Uani 1 1 d . . . . .
S6 S 0.69734(6) 0.05619(10) 0.76030(8) 0.0379(7) Uani 1 1 d . U . . .
S7 S 0.68636(6) 0.23865(10) 0.67776(8) 0.0456(8) Uani 1 1 d . . . . .
S8 S 0.56459(6) 0.17784(11) 0.55070(8) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.2898(2) 0.3845(3) 0.5572(3) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.2713(2) 0.4277(3) 0.5589(3) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.2367(2) 0.4305(3) 0.5341(3) 0.031(3) Uani 1 1 d . U . . .
H3 H 0.2243 0.4597 0.5358 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2196(2) 0.3903(4) 0.5063(3) 0.035(3) Uani 1 1 d . U . . .
C5 C 0.2385(2) 0.3483(4) 0.5061(3) 0.035(3) Uani 1 1 d . U . . .
H5 H 0.2272 0.3206 0.4879 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2732(2) 0.3444(3) 0.5312(3) 0.023(2) Uani 1 1 d . U . . .
C7 C 0.1814(3) 0.3929(4) 0.4748(3) 0.048(3) Uani 1 1 d . U . . .
C8 C 0.1624(2) 0.3490(5) 0.4831(4) 0.075(4) Uani 1 1 d . . . . .
H8A H 0.1381 0.3517 0.4642 0.112 Uiso 1 1 calc R U . . .
H8B H 0.1652 0.3496 0.5135 0.112 Uiso 1 1 calc R U . . .
H8C H 0.1715 0.3171 0.4772 0.112 Uiso 1 1 calc R U . . .
C9 C 0.1783(3) 0.3906(6) 0.4290(3) 0.087(5) Uani 1 1 d . . . . .
H9A H 0.1919 0.3621 0.4258 0.131 Uiso 1 1 calc R U . . .
H9B H 0.1867 0.4223 0.4217 0.131 Uiso 1 1 calc R U . . .
H9C H 0.1543 0.3857 0.4095 0.131 Uiso 1 1 calc R U . . .
C10 C 0.1644(3) 0.4410(4) 0.4823(4) 0.080(3) Uani 1 1 d . U . . .
H10A H 0.1398 0.4398 0.4643 0.120 Uiso 1 1 calc R U . . .
H10B H 0.1744 0.4709 0.4746 0.120 Uiso 1 1 calc R U . . .
H10C H 0.1680 0.4430 0.5130 0.120 Uiso 1 1 calc R U . . .
C11 C 0.3433(2) 0.3186(3) 0.4994(3) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.3101(2) 0.2983(3) 0.4881(3) 0.026(2) Uani 1 1 d . U . . .
C13 C 0.2903(2) 0.2853(4) 0.4457(3) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.2684 0.2707 0.4392 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3009(3) 0.2925(4) 0.4120(3) 0.035(3) Uani 1 1 d . . . . .
C15 C 0.3341(3) 0.3120(3) 0.4247(3) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.3426 0.3164 0.4028 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3553(2) 0.3253(3) 0.4671(3) 0.026(2) Uani 1 1 d . U . . .
C17 C 0.2792(3) 0.2804(4) 0.3660(3) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.2523(3) 0.2395(4) 0.3616(3) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.2636 0.2096 0.3787 0.084 Uiso 1 1 calc R U . . .
H18B H 0.2405 0.2299 0.3310 0.084 Uiso 1 1 calc R U . . .
H18C H 0.2357 0.2529 0.3722 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2590(3) 0.3282(5) 0.3430(3) 0.091(5) Uani 1 1 d . . . . .
H19A H 0.2427 0.3374 0.3558 0.136 Uiso 1 1 calc R U . . .
H19B H 0.2464 0.3210 0.3120 0.136 Uiso 1 1 calc R U . . .
H19C H 0.2749 0.3563 0.3466 0.136 Uiso 1 1 calc R U . . .
C20 C 0.3001(3) 0.2602(5) 0.3417(4) 0.084(4) Uani 1 1 d . . . . .
H20A H 0.3144 0.2875 0.3381 0.126 Uiso 1 1 calc R U . . .
H20B H 0.2846 0.2478 0.3131 0.126 Uiso 1 1 calc R U . . .
H20C H 0.3148 0.2324 0.3583 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3956(2) 0.4435(5) 0.5098(4) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.3948(2) 0.4127(4) 0.4745(4) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.3933(2) 0.4365(5) 0.4356(4) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.3929 0.4161 0.4121 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3925(3) 0.4882(5) 0.4317(4) 0.048(3) Uani 1 1 d . U . . .
C25 C 0.3936(2) 0.5166(4) 0.4651(3) 0.039(3) Uani 1 1 d . U . . .
H25 H 0.3934 0.5525 0.4622 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3950(2) 0.4968(5) 0.5031(3) 0.036(3) Uani 1 1 d . . . . .
C27 C 0.3916(3) 0.5112(6) 0.3891(4) 0.076(4) Uani 1 1 d . . . . .
C28 C 0.4240(4) 0.5368(6) 0.3989(6) 0.139(6) Uiso 1 1 d . . . . .
H28A H 0.4293 0.5581 0.4247 0.208 Uiso 1 1 calc R U . . .
H28B H 0.4224 0.5580 0.3743 0.208 Uiso 1 1 calc R U . . .
H28C H 0.4421 0.5115 0.4045 0.208 Uiso 1 1 calc R U . . .
C29 C 0.3661(6) 0.5603(7) 0.3765(5) 0.168(8) Uani 1 1 d . . . . .
H29A H 0.3744 0.5851 0.4002 0.252 Uiso 1 1 calc R U . . .
H29B H 0.3430 0.5494 0.3719 0.252 Uiso 1 1 calc R U . . .
H29C H 0.3658 0.5759 0.3498 0.252 Uiso 1 1 calc R U . . .
C30 C 0.3784(4) 0.4779(6) 0.3501(4) 0.118(6) Uani 1 1 d . . . . .
H30A H 0.3772 0.4971 0.3245 0.178 Uiso 1 1 calc R U . . .
H30B H 0.3555 0.4657 0.3455 0.178 Uiso 1 1 calc R U . . .
H30C H 0.3938 0.4488 0.3545 0.178 Uiso 1 1 calc R U . . .
C31 C 0.3432(2) 0.5096(4) 0.5673(3) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.3537(2) 0.5388(4) 0.5403(3) 0.030(3) Uani 1 1 d . . . . .
C33 C 0.3300(2) 0.5671(4) 0.5075(3) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.3377 0.5850 0.4885 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2960(3) 0.5713(4) 0.5002(3) 0.033(3) Uani 1 1 d . U . . .
C35 C 0.2865(2) 0.5439(4) 0.5294(3) 0.043(3) Uani 1 1 d . . . . .
H35 H 0.2636 0.5469 0.5270 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3087(3) 0.5130(3) 0.5614(3) 0.031(3) Uani 1 1 d . U . . .
C37 C 0.2698(3) 0.6029(4) 0.4642(3) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.2842(3) 0.6242(5) 0.4325(4) 0.078(4) Uani 1 1 d . . . . .
H38A H 0.2883 0.5964 0.4158 0.117 Uiso 1 1 calc R U . . .
H38B H 0.3058 0.6418 0.4489 0.117 Uiso 1 1 calc R U . . .
H38C H 0.2679 0.6482 0.4126 0.117 Uiso 1 1 calc R U . . .
C39 C 0.2597(3) 0.6479(5) 0.4857(4) 0.087(5) Uani 1 1 d . . . . .
H39A H 0.2434 0.6696 0.4632 0.131 Uiso 1 1 calc R U . . .
H39B H 0.2802 0.6676 0.5028 0.131 Uiso 1 1 calc R U . . .
H39C H 0.2491 0.6352 0.5048 0.131 Uiso 1 1 calc R U . . .
C40 C 0.2380(3) 0.5716(5) 0.4396(4) 0.098(5) Uani 1 1 d . . . . .
H40A H 0.2441 0.5426 0.4259 0.148 Uiso 1 1 calc R U . . .
H40B H 0.2211 0.5926 0.4173 0.148 Uiso 1 1 calc R U . . .
H40C H 0.2284 0.5593 0.4599 0.148 Uiso 1 1 calc R U . . .
C41 C 0.6395(3) 0.0220(4) 0.6933(3) 0.039(3) Uani 1 1 d . U . . .
C42 C 0.6232(3) -0.0106(4) 0.6570(3) 0.050(3) Uani 1 1 d . . . . .
C43 C 0.6409(3) -0.0421(4) 0.6419(4) 0.056(3) Uani 1 1 d . . . . .
H43 H 0.6291 -0.0616 0.6165 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6772(3) -0.0467(4) 0.6636(3) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.6927(3) -0.0173(4) 0.6999(3) 0.044(3) Uani 1 1 d . . . . .
H45 H 0.7167 -0.0207 0.7157 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6752(2) 0.0174(4) 0.7147(3) 0.033(3) Uani 1 1 d . U . . .
C47 C 0.6986(3) -0.0829(4) 0.6491(4) 0.056(3) Uani 1 1 d . U . . .
C48 C 0.7174(3) -0.1207(4) 0.6864(3) 0.078(4) Uani 1 1 d . . . . .
H48A H 0.7306 -0.1018 0.7130 0.117 Uiso 1 1 calc R U . . .
H48B H 0.7329 -0.1419 0.6785 0.117 Uiso 1 1 calc R U . . .
H48C H 0.7006 -0.1423 0.6914 0.117 Uiso 1 1 calc R U . . .
C49 C 0.7247(3) -0.0558(5) 0.6392(4) 0.095(5) Uani 1 1 d . U . . .
H49A H 0.7136 -0.0346 0.6134 0.143 Uiso 1 1 calc R U . . .
H49B H 0.7397 -0.0805 0.6337 0.143 Uiso 1 1 calc R U . . .
H49C H 0.7383 -0.0344 0.6639 0.143 Uiso 1 1 calc R U . . .
C50 C 0.6768(3) -0.1145(5) 0.6088(4) 0.097(5) Uani 1 1 d . . . . .
H50A H 0.6618 -0.1373 0.6161 0.146 Uiso 1 1 calc R U . . .
H50B H 0.6920 -0.1346 0.5993 0.146 Uiso 1 1 calc R U . . .
H50C H 0.6630 -0.0917 0.5853 0.146 Uiso 1 1 calc R U . . .
C51 C 0.6948(3) 0.1450(4) 0.7176(3) 0.033(3) Uani 1 1 d . U . . .
C52 C 0.7152(3) 0.1029(4) 0.7371(3) 0.0379(12) Uani 1 1 d . U . . .
C53 C 0.7485(2) 0.0985(4) 0.7396(3) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.7614 0.0690 0.7526 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7632(3) 0.1357(4) 0.7240(3) 0.048(3) Uani 1 1 d . U . . .
C55 C 0.7437(3) 0.1778(4) 0.7051(3) 0.048(3) Uani 1 1 d . U . . .
H55 H 0.7534 0.2040 0.6942 0.058 Uiso 1 1 calc R U . . .
C56 C 0.7101(2) 0.1831(4) 0.7016(3) 0.037(3) Uani 1 1 d . U . . .
C57 C 0.8002(3) 0.1288(5) 0.7247(4) 0.071(4) Uani 1 1 d . . . . .
C58 C 0.8231(3) 0.1060(5) 0.7708(4) 0.096(4) Uani 1 1 d . U . . .
H58A H 0.8151 0.0717 0.7732 0.143 Uiso 1 1 calc R U . . .
H58B H 0.8215 0.1276 0.7936 0.143 Uiso 1 1 calc R U . . .
H58C H 0.8470 0.1044 0.7739 0.143 Uiso 1 1 calc R U . . .
C59 C 0.7987(4) 0.0941(6) 0.6907(5) 0.120(6) Uani 1 1 d . U . . .
H59A H 0.7833 0.1078 0.6625 0.180 Uiso 1 1 calc R U . . .
H59B H 0.7901 0.0612 0.6955 0.180 Uiso 1 1 calc R U . . .
H59C H 0.8216 0.0900 0.6911 0.180 Uiso 1 1 calc R U . . .
C60 C 0.8161(4) 0.1778(6) 0.7249(5) 0.127(6) Uiso 1 1 d . . . . .
H60A H 0.8402 0.1727 0.7306 0.190 Uiso 1 1 calc R U . . .
H60B H 0.8142 0.1993 0.7477 0.190 Uiso 1 1 calc R U . . .
H60C H 0.8044 0.1943 0.6967 0.190 Uiso 1 1 calc R U . . .
C61 C 0.6289(3) 0.2055(4) 0.6106(4) 0.033(3) Uani 1 1 d . . . . .
C62 C 0.6624(3) 0.2206(4) 0.6224(3) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.6766(3) 0.2233(4) 0.5914(3) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.6997 0.2334 0.6001 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6572(3) 0.2115(4) 0.5480(4) 0.044(3) Uani 1 1 d . U . . .
C65 C 0.6232(3) 0.1969(4) 0.5366(4) 0.050(3) Uani 1 1 d . . . . .
H65 H 0.6092 0.1887 0.5073 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6095(2) 0.1943(4) 0.5679(4) 0.042(3) Uani 1 1 d . . . . .
C67 C 0.6714(3) 0.2163(5) 0.5132(4) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.7103(3) 0.2249(5) 0.5339(4) 0.074(4) Uani 1 1 d . . . . .
H68A H 0.7153 0.2564 0.5508 0.111 Uiso 1 1 calc R U . . .
H68B H 0.7190 0.2274 0.5111 0.111 Uiso 1 1 calc R U . . .
H68C H 0.7213 0.1964 0.5531 0.111 Uiso 1 1 calc R U . . .
C69 C 0.6540(3) 0.2613(5) 0.4837(4) 0.087(4) Uani 1 1 d . . . . .
H69A H 0.6295 0.2541 0.4681 0.131 Uiso 1 1 calc R U . . .
H69B H 0.6644 0.2667 0.4627 0.131 Uiso 1 1 calc R U . . .
H69C H 0.6568 0.2919 0.5013 0.131 Uiso 1 1 calc R U . . .
C70 C 0.6634(3) 0.1667(5) 0.4854(4) 0.092(5) Uani 1 1 d . . . . .
H70A H 0.6757 0.1382 0.5037 0.138 Uiso 1 1 calc R U . . .
H70B H 0.6706 0.1708 0.4614 0.138 Uiso 1 1 calc R U . . .
H70C H 0.6387 0.1600 0.4738 0.138 Uiso 1 1 calc R U . . .
C71 C 0.5719(2) 0.0834(5) 0.5860(4) 0.043(3) Uani 1 1 d . . . . .
C72 C 0.5649(2) 0.1113(4) 0.5476(4) 0.043(3) Uani 1 1 d . . . . .
C73 C 0.5569(2) 0.0861(4) 0.5086(4) 0.047(3) Uani 1 1 d . U . . .
H73 H 0.5518 0.1057 0.4830 0.056 Uiso 1 1 calc R U . . .
C74 C 0.5560(3) 0.0348(5) 0.5053(4) 0.056(3) Uani 1 1 d . U . . .
C75 C 0.5633(2) 0.0058(5) 0.5429(4) 0.059(4) Uani 1 1 d . . . . .
H75 H 0.5628 -0.0303 0.5419 0.071 Uiso 1 1 calc R U . . .
C76 C 0.5715(2) 0.0325(6) 0.5830(3) 0.047(3) Uani 1 1 d . . . . .
C77 C 0.5473(3) 0.0063(5) 0.4613(4) 0.078(4) Uani 1 1 d . U . . .
C78 C 0.5169(5) 0.0310(7) 0.4279(6) 0.154(7) Uiso 1 1 d . . . . .
H78A H 0.4978 0.0299 0.4371 0.231 Uiso 1 1 calc R U . . .
H78B H 0.5105 0.0130 0.4003 0.231 Uiso 1 1 calc R U . . .
H78C H 0.5223 0.0664 0.4243 0.231 Uiso 1 1 calc R U . . .
C79A C 0.5728(6) 0.0241(10) 0.4438(8) 0.075(6) Uiso 0.506(15) 1 d . . P A 1
H79A H 0.5642 0.0549 0.4265 0.112 Uiso 0.506(15) 1 calc R U P A 1
H79B H 0.5761 -0.0024 0.4255 0.112 Uiso 0.506(15) 1 calc R U P A 1
H79C H 0.5946 0.0315 0.4680 0.112 Uiso 0.506(15) 1 calc R U P A 1
C79B C 0.5765(6) -0.0213(10) 0.4599(8) 0.075(6) Uiso 0.494(15) 1 d . . P A 2
H79D H 0.5957 0.0022 0.4658 0.112 Uiso 0.494(15) 1 calc R U P A 2
H79E H 0.5702 -0.0364 0.4311 0.112 Uiso 0.494(15) 1 calc R U P A 2
H79F H 0.5833 -0.0482 0.4819 0.112 Uiso 0.494(15) 1 calc R U P A 2
C80 C 0.5291(6) -0.0444(10) 0.4614(8) 0.208(10) Uiso 1 1 d . . . . .
C81 C 0.4088(3) 0.2483(4) 0.6007(3) 0.031(3) Uani 1 1 d . U . . .
C82 C 0.4250(2) 0.1974(3) 0.6156(3) 0.030(3) Uani 1 1 d . U . . .
C83 C 0.4566(2) 0.1850(3) 0.6152(3) 0.031(3) Uani 1 1 d . U . . .
H83 H 0.4679 0.2090 0.6044 0.038 Uiso 1 1 calc R U . . .
C84 C 0.4719(2) 0.1389(3) 0.6300(3) 0.028(2) Uani 1 1 d . U . . .
C85 C 0.4551(2) 0.1034(4) 0.6442(3) 0.032(3) Uani 1 1 d . U . . .
H85 H 0.4649 0.0708 0.6532 0.039 Uiso 1 1 calc R U . . .
C86 C 0.4236(2) 0.1155(4) 0.6454(3) 0.029(2) Uani 1 1 d . U . . .
C87 C 0.4090(2) 0.1619(3) 0.6309(3) 0.028(2) Uani 1 1 d . U . . .
H87 H 0.3874 0.1697 0.6315 0.033 Uiso 1 1 calc R U . . .
C88 C 0.5067(2) 0.1285(5) 0.6308(3) 0.032(3) Uani 1 1 d . . . . .
C89 C 0.4060(2) 0.0812(4) 0.6641(3) 0.037(3) Uani 1 1 d . . . . .
C90 C 0.4025(3) 0.0296(6) 0.6552(4) 0.067(4) Uani 1 1 d . . . . .
H90 H 0.4131 0.0145 0.6381 0.081 Uiso 1 1 calc R U . . .
C91 C 0.3836(3) 0.0006(6) 0.6716(4) 0.080(4) Uani 1 1 d . U . . .
C92 C 0.3689(3) 0.0231(6) 0.6972(4) 0.066(4) Uani 1 1 d . . . . .
H92 H 0.3560 0.0029 0.7085 0.079 Uiso 1 1 calc R U . . .
C93 C 0.3904(2) 0.0996(4) 0.6902(3) 0.028(2) Uani 1 1 d . U . . .
H93 H 0.3926 0.1347 0.6972 0.034 Uiso 1 1 calc R U . . .
C94 C 0.4756(2) 0.4029(4) 0.6118(3) 0.026(2) Uani 1 1 d . U . . .
C95 C 0.5130(2) 0.3940(3) 0.6406(3) 0.022(2) Uani 1 1 d . U . . .
C96 C 0.5272(2) 0.3479(4) 0.6385(3) 0.029(3) Uani 1 1 d . . . . .
H96 H 0.5142 0.3232 0.6179 0.034 Uiso 1 1 calc R U . . .
C97 C 0.5611(2) 0.3371(3) 0.6670(3) 0.024(2) Uani 1 1 d . U . . .
C98 C 0.5796(2) 0.3731(3) 0.6974(3) 0.026(2) Uani 1 1 d . U . . .
H98 H 0.6026 0.3663 0.7163 0.031 Uiso 1 1 calc R U . . .
C99 C 0.5651(2) 0.4179(3) 0.7006(3) 0.026(2) Uani 1 1 d . U . . .
C100 C 0.5310(2) 0.4281(3) 0.6709(3) 0.029(2) Uani 1 1 d . U . . .
H100 H 0.5208 0.4596 0.6726 0.034 Uiso 1 1 calc R U . . .
C101 C 0.5768(3) 0.2860(4) 0.6650(4) 0.034(3) Uani 1 1 d . . . . .
C102 C 0.5843(2) 0.4546(4) 0.7354(3) 0.027(2) Uani 1 1 d . U . . .
C103 C 0.6058(2) 0.4359(4) 0.7762(3) 0.032(3) Uani 1 1 d . . . . .
H103 H 0.6077 0.4002 0.7800 0.039 Uiso 1 1 calc R U . . .
C104 C 0.6214(2) 0.5154(4) 0.8048(3) 0.034(3) Uani 1 1 d . U . . .
H104 H 0.6338 0.5371 0.8285 0.041 Uiso 1 1 calc R U . . .
C105 C 0.6010(2) 0.5363(4) 0.7651(3) 0.036(3) Uani 1 1 d . . . . .
C106 C 0.5820(2) 0.5064(4) 0.7302(3) 0.034(3) Uani 1 1 d . . . . .
H106 H 0.5677 0.5212 0.7032 0.041 Uiso 1 1 calc R U . . .
C107 C 0.6680(2) 0.2068(5) 0.8000(4) 0.042(3) Uani 1 1 d . . . . .
C108 C 0.3306(2) 0.3329(6) 0.6673(3) 0.046(3) Uani 1 1 d . . . . .
F1 F 0.60030(15) 0.5877(3) 0.76177(19) 0.0680(18) Uani 1 1 d . . . . .
F2 F 0.3793(3) -0.0509(3) 0.6630(4) 0.178(5) Uani 1 1 d . . . . .
N1 N 0.3724(2) 0.0712(4) 0.7061(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.62395(18) 0.4653(3) 0.8101(2) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.32433(13) 0.3830(2) 0.57989(17) 0.0284(16) Uani 1 1 d . . . . .
O2 O 0.36217(14) 0.3309(2) 0.54021(18) 0.0287(16) Uani 1 1 d . U . . .
O3 O 0.39746(13) 0.4232(2) 0.5461(2) 0.0290(16) Uani 1 1 d . . . . .
O4 O 0.36513(15) 0.4802(2) 0.5992(2) 0.0331(17) Uani 1 1 d . . . . .
O5 O 0.62193(15) 0.0546(2) 0.70653(18) 0.0393(18) Uani 1 1 d . . . . .
O6 O 0.66301(13) 0.1494(2) 0.71437(17) 0.0300(16) Uani 1 1 d . . . . .
O7 O 0.61527(15) 0.2007(2) 0.6399(2) 0.0409(18) Uani 1 1 d . . . . .
O8 O 0.57850(14) 0.1059(3) 0.6238(2) 0.0368(17) Uani 1 1 d . . . . .
O9 O 0.42309(14) 0.2784(2) 0.58379(18) 0.0342(17) Uani 1 1 d . . . . .
O10 O 0.38121(14) 0.2564(2) 0.60499(19) 0.0383(17) Uani 1 1 d . . . . .
O11 O 0.51912(15) 0.1635(3) 0.6153(2) 0.0362(17) Uani 1 1 d . . . . .
O12 O 0.52138(16) 0.0881(3) 0.6479(2) 0.0380(18) Uani 1 1 d . . . . .
O13 O 0.55866(15) 0.2539(3) 0.6380(2) 0.0340(17) Uani 1 1 d . . . . .
O14 O 0.60787(17) 0.2794(2) 0.6915(2) 0.0374(17) Uani 1 1 d . . . . .
O15 O 0.46076(14) 0.3671(2) 0.58649(18) 0.0318(16) Uani 1 1 d . . . . .
O16 O 0.46299(14) 0.4447(2) 0.61559(18) 0.0331(16) Uani 1 1 d . U . . .
O17 O 0.43453(16) 0.5083(3) 0.6568(2) 0.064(2) Uani 1 1 d . . . . .
O18 O 0.55985(17) 0.0277(3) 0.7175(2) 0.082(3) Uani 1 1 d . . . . .
O19 O 0.33222(15) 0.3802(3) 0.66730(19) 0.0368(18) Uani 1 1 d . . . . .
O20 O 0.33763(15) 0.3036(3) 0.6418(2) 0.0404(18) Uani 1 1 d . . . . .
O21 O 0.66561(15) 0.1592(3) 0.79953(19) 0.0382(18) Uani 1 1 d . . . . .
O22 O 0.65985(15) 0.2346(3) 0.7667(2) 0.0398(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.985(6) . ?
Co1 O1 2.000(6) . ?
Co1 O10 2.019(6) . ?
Co1 O20 2.033(7) . ?
Co1 S1 2.514(3) . ?
Co1 Cl1 2.675(3) . ?
Co2 O2 1.980(6) . ?
Co2 O15 1.996(6) . ?
Co2 O9 2.019(6) . ?
Co2 O3 2.022(6) . ?
Co2 S2 2.521(3) . ?
Co3 O3 2.028(6) . ?
Co3 O4 2.030(6) . ?
Co3 O17 2.065(7) . ?
Co3 O16 2.083(6) . ?
Co3 S3 2.514(3) . ?
Co3 Cl1 2.636(3) . ?
Co4 O1 2.002(6) . ?
Co4 O4 2.020(6) . ?
Co4 O19 2.074(7) . ?
Co4 N2 2.104(7) 2_656 ?
Co4 S4 2.497(3) . ?
Co4 Cl1 2.648(3) . ?
Co5 O5 2.011(6) . ?
Co5 O8 2.031(6) . ?
Co5 O12 2.045(7) . ?
Co5 O18 2.077(8) . ?
Co5 S5 2.509(3) . ?
Co5 Cl2 2.676(3) . ?
Co6 O5 2.001(6) . ?
Co6 O6 2.005(6) . ?
Co6 O21 2.031(7) . ?
Co6 N1 2.115(9) 2_656 ?
Co6 S6 2.480(3) . ?
Co6 Cl2 2.626(3) . ?
Co7 O7 1.984(6) . ?
Co7 O6 2.023(6) . ?
Co7 O22 2.026(7) . ?
Co7 O14 2.039(7) . ?
Co7 S7 2.566(3) . ?
Co7 Cl2 2.712(3) . ?
Co8 O7 1.986(6) . ?
Co8 O11 1.987(6) . ?
Co8 O8 2.016(7) . ?
Co8 O13 2.051(7) . ?
Co8 S8 2.520(3) . ?
Co8 Cl2 2.667(3) . ?
S1 C6 1.779(9) . ?
S1 C12 1.796(9) . ?
S2 C16 1.763(9) . ?
S2 C22 1.779(11) . ?
S3 C26 1.782(10) . ?
S3 C32 1.784(10) . ?
S4 C2 1.784(9) . ?
S4 C36 1.790(10) . ?
S5 C42 1.797(11) . ?
S5 C76 1.821(12) . ?
S6 C46 1.770(10) . ?
S6 C52 1.784(10) . ?
S7 C56 1.778(10) . ?
S7 C62 1.792(10) . ?
S8 C72 1.757(12) . ?
S8 C66 1.819(10) . ?
C1 O1 1.360(10) . ?
C1 C6 1.376(11) . ?
C1 C2 1.399(11) . ?
C2 C3 1.375(11) . ?
C3 C4 1.409(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(12) . ?
C4 C7 1.548(13) . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C7 C9 1.490(14) . ?
C7 C8 1.503(14) . ?
C7 C10 1.534(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.323(9) . ?
C11 C16 1.387(11) . ?
C11 C12 1.414(12) . ?
C12 C13 1.379(12) . ?
C13 C14 1.391(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(12) . ?
C14 C17 1.484(13) . ?
C15 C16 1.395(12) . ?
C15 H15 0.9500 . ?
C17 C20 1.526(14) . ?
C17 C18 1.539(13) . ?
C17 C19 1.548(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O3 1.306(11) . ?
C21 C26 1.421(13) . ?
C21 C22 1.426(13) . ?
C22 C23 1.430(13) . ?
C23 C24 1.369(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.335(13) . ?
C24 C27 1.541(15) . ?
C25 C26 1.360(13) . ?
C25 H25 0.9500 . ?
C27 C28 1.451(18) . ?
C27 C30 1.489(17) . ?
C27 C29 1.63(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O4 1.350(10) . ?
C31 C32 1.394(12) . ?
C31 C36 1.409(12) . ?
C32 C33 1.379(12) . ?
C33 C34 1.376(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(13) . ?
C34 C37 1.526(14) . ?
C35 C36 1.379(12) . ?
C35 H35 0.9500 . ?
C37 C40 1.517(15) . ?
C37 C39 1.537(15) . ?
C37 C38 1.536(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O5 1.328(11) . ?
C41 C46 1.405(12) . ?
C41 C42 1.427(14) . ?
C42 C43 1.350(13) . ?
C43 C44 1.426(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(13) . ?
C44 C47 1.530(14) . ?
C45 C46 1.393(12) . ?
C45 H45 0.9500 . ?
C47 C49 1.471(15) . ?
C47 C50 1.544(15) . ?
C47 C48 1.551(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O6 1.323(10) . ?
C51 C52 1.401(12) . ?
C51 C56 1.416(12) . ?
C52 C53 1.394(12) . ?
C53 C54 1.376(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(13) . ?
C54 C57 1.578(14) . ?
C55 C56 1.396(12) . ?
C55 H55 0.9500 . ?
C57 C59 1.446(17) . ?
C57 C60 1.457(18) . ?
C57 C58 1.583(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O7 1.336(11) . ?
C61 C66 1.370(13) . ?
C61 C62 1.380(13) . ?
C62 C63 1.401(13) . ?
C63 C64 1.395(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(13) . ?
C64 C67 1.521(14) . ?
C65 C66 1.394(13) . ?
C65 H65 0.9500 . ?
C67 C69 1.535(15) . ?
C67 C68 1.537(14) . ?
C67 C70 1.563(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 O8 1.327(12) . ?
C71 C76 1.346(14) . ?
C71 C72 1.408(14) . ?
C72 C73 1.384(13) . ?
C73 C74 1.358(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(14) . ?
C74 C77 1.565(16) . ?
C75 C76 1.434(14) . ?
C75 H75 0.9500 . ?
C77 C78 1.483(19) . ?
C77 C79B 1.46(2) . ?
C77 C79A 1.51(2) . ?
C77 C80 1.55(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C81 O10 1.259(11) . ?
C81 O9 1.266(11) . ?
C81 C82 1.500(13) . ?
C82 C87 1.373(11) . ?
C82 C83 1.395(11) . ?
C83 C84 1.374(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.375(11) . ?
C84 C88 1.498(13) . ?
C85 C86 1.400(12) . ?
C85 H85 0.9500 . ?
C86 C87 1.371(11) . ?
C86 C89 1.469(13) . ?
C87 H87 0.9500 . ?
C88 O12 1.252(12) . ?
C88 O11 1.275(12) . ?
C89 C93 1.382(12) . ?
C89 C90 1.388(14) . ?
C90 C91 1.379(16) . ?
C90 H90 0.9500 . ?
C91 C92 1.383(16) . ?
C91 F2 1.383(15) . ?
C92 N1 1.295(13) . ?
C92 H92 0.9500 . ?
C93 N1 1.328(11) . ?
C93 H93 0.9500 . ?
C94 O16 1.254(10) . ?
C94 O15 1.259(10) . ?
C94 C95 1.515(12) . ?
C95 C100 1.346(11) . ?
C95 C96 1.374(11) . ?
C96 C97 1.408(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.386(11) . ?
C97 C101 1.517(13) . ?
C98 C99 1.356(11) . ?
C98 H98 0.9500 . ?
C99 C100 1.422(11) . ?
C99 C102 1.485(12) . ?
C100 H100 0.9500 . ?
C101 O13 1.255(11) . ?
C101 O14 1.278(11) . ?
C102 C106 1.376(12) . ?
C102 C103 1.398(12) . ?
C103 N2 1.338(11) . ?
C103 H103 0.9500 . ?
C104 N2 1.332(11) . ?
C104 C105 1.383(13) . ?
C104 H104 0.9500 . ?
C105 F1 1.361(11) . ?
C105 C106 1.376(12) . ?
C106 H106 0.9500 . ?
C107 O21 1.258(12) . ?
C107 O22 1.267(12) . ?
C108 O19 1.250(13) . ?
C108 O20 1.275(12) . ?
N1 Co6 2.115(9) 2_656 ?
N2 Co4 2.104(7) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 90.3(2) . . ?
O2 Co1 O10 88.8(2) . . ?
O1 Co1 O10 173.2(2) . . ?
O2 Co1 O20 179.8(3) . . ?
O1 Co1 O20 89.7(3) . . ?
O10 Co1 O20 91.2(3) . . ?
O2 Co1 S1 81.19(18) . . ?
O1 Co1 S1 82.00(17) . . ?
O10 Co1 S1 104.53(19) . . ?
O20 Co1 S1 98.57(19) . . ?
O2 Co1 Cl1 85.69(17) . . ?
O1 Co1 Cl1 82.04(17) . . ?
O10 Co1 Cl1 91.16(18) . . ?
O20 Co1 Cl1 94.6(2) . . ?
S1 Co1 Cl1 159.22(10) . . ?
O2 Co2 O15 176.3(2) . . ?
O2 Co2 O9 88.4(2) . . ?
O15 Co2 O9 89.1(2) . . ?
O2 Co2 O3 89.8(2) . . ?
O15 Co2 O3 92.3(2) . . ?
O9 Co2 O3 172.2(3) . . ?
O2 Co2 S2 81.41(17) . . ?
O15 Co2 S2 101.97(18) . . ?
O9 Co2 S2 105.71(19) . . ?
O3 Co2 S2 81.5(2) . . ?
O3 Co3 O4 97.6(2) . . ?
O3 Co3 O17 171.1(3) . . ?
O4 Co3 O17 90.6(2) . . ?
O3 Co3 O16 89.4(2) . . ?
O4 Co3 O16 169.7(3) . . ?
O17 Co3 O16 82.9(2) . . ?
O3 Co3 S3 80.8(2) . . ?
O4 Co3 S3 81.7(2) . . ?
O17 Co3 S3 97.0(2) . . ?
O16 Co3 S3 106.91(18) . . ?
O3 Co3 Cl1 83.5(2) . . ?
O4 Co3 Cl1 82.59(19) . . ?
O17 Co3 Cl1 101.1(2) . . ?
O16 Co3 Cl1 90.79(17) . . ?
S3 Co3 Cl1 156.07(9) . . ?
O1 Co4 O4 97.3(2) . . ?
O1 Co4 O19 87.6(3) . . ?
O4 Co4 O19 175.1(3) . . ?
O1 Co4 N2 169.5(3) . 2_656 ?
O4 Co4 N2 90.1(3) . 2_656 ?
O19 Co4 N2 85.0(3) . 2_656 ?
O1 Co4 S4 81.52(16) . . ?
O4 Co4 S4 83.08(19) . . ?
O19 Co4 S4 97.9(2) . . ?
N2 Co4 S4 106.9(2) 2_656 . ?
O1 Co4 Cl1 82.71(16) . . ?
O4 Co4 Cl1 82.48(19) . . ?
O19 Co4 Cl1 98.0(2) . . ?
N2 Co4 Cl1 91.0(2) 2_656 . ?
S4 Co4 Cl1 157.02(9) . . ?
O5 Co5 O8 95.0(2) . . ?
O5 Co5 O12 169.4(3) . . ?
O8 Co5 O12 90.7(3) . . ?
O5 Co5 O18 90.6(3) . . ?
O8 Co5 O18 174.0(3) . . ?
O12 Co5 O18 84.2(3) . . ?
O5 Co5 S5 82.22(18) . . ?
O8 Co5 S5 81.6(2) . . ?
O12 Co5 S5 107.50(19) . . ?
O18 Co5 S5 96.9(3) . . ?
O5 Co5 Cl2 81.57(18) . . ?
O8 Co5 Cl2 81.6(2) . . ?
O12 Co5 Cl2 90.4(2) . . ?
O18 Co5 Cl2 101.5(3) . . ?
S5 Co5 Cl2 155.51(10) . . ?
O5 Co6 O6 97.1(2) . . ?
O5 Co6 O21 172.5(3) . . ?
O6 Co6 O21 89.1(3) . . ?
O5 Co6 N1 88.8(3) . 2_656 ?
O6 Co6 N1 172.9(3) . 2_656 ?
O21 Co6 N1 84.7(3) . 2_656 ?
O5 Co6 S6 83.14(19) . . ?
O6 Co6 S6 81.81(17) . . ?
O21 Co6 S6 102.01(19) . . ?
N1 Co6 S6 103.0(3) 2_656 . ?
O5 Co6 Cl2 83.05(18) . . ?
O6 Co6 Cl2 83.42(17) . . ?
O21 Co6 Cl2 93.5(2) . . ?
N1 Co6 Cl2 93.4(2) 2_656 . ?
S6 Co6 Cl2 158.34(10) . . ?
O7 Co7 O6 91.0(2) . . ?
O7 Co7 O22 177.2(3) . . ?
O6 Co7 O22 91.0(3) . . ?
O7 Co7 O14 88.1(3) . . ?
O6 Co7 O14 171.7(3) . . ?
O22 Co7 O14 89.7(3) . . ?
O7 Co7 S7 79.9(2) . . ?
O6 Co7 S7 80.82(17) . . ?
O22 Co7 S7 102.4(2) . . ?
O14 Co7 S7 107.08(19) . . ?
O7 Co7 Cl2 85.1(2) . . ?
O6 Co7 Cl2 80.90(17) . . ?
O22 Co7 Cl2 93.3(2) . . ?
O14 Co7 Cl2 90.84(19) . . ?
S7 Co7 Cl2 156.05(10) . . ?
O7 Co8 O11 176.2(3) . . ?
O7 Co8 O8 92.2(3) . . ?
O11 Co8 O8 91.5(3) . . ?
O7 Co8 O13 86.7(3) . . ?
O11 Co8 O13 89.5(3) . . ?
O8 Co8 O13 173.4(3) . . ?
O7 Co8 S8 81.7(2) . . ?
O11 Co8 S8 99.7(2) . . ?
O8 Co8 S8 80.9(2) . . ?
O13 Co8 S8 105.37(19) . . ?
O7 Co8 Cl2 86.3(2) . . ?
O11 Co8 Cl2 93.4(2) . . ?
O8 Co8 Cl2 82.2(2) . . ?
O13 Co8 Cl2 91.23(19) . . ?
S8 Co8 Cl2 158.82(10) . . ?
Co3 Cl1 Co4 79.97(8) . . ?
Co3 Cl1 Co1 121.11(9) . . ?
Co4 Cl1 Co1 75.30(7) . . ?
Co6 Cl2 Co8 120.70(9) . . ?
Co6 Cl2 Co5 79.13(8) . . ?
Co8 Cl2 Co5 75.99(8) . . ?
Co6 Cl2 Co7 75.66(7) . . ?
Co8 Cl2 Co7 73.79(8) . . ?
Co5 Cl2 Co7 121.94(9) . . ?
C6 S1 C12 103.5(4) . . ?
C6 S1 Co1 93.4(3) . . ?
C12 S1 Co1 94.9(3) . . ?
C16 S2 C22 104.7(4) . . ?
C16 S2 Co2 94.0(3) . . ?
C22 S2 Co2 93.8(4) . . ?
C26 S3 C32 101.7(4) . . ?
C26 S3 Co3 95.0(4) . . ?
C32 S3 Co3 94.7(4) . . ?
C2 S4 C36 100.1(4) . . ?
C2 S4 Co4 94.9(3) . . ?
C36 S4 Co4 93.4(3) . . ?
C42 S5 C76 102.4(5) . . ?
C42 S5 Co5 94.8(4) . . ?
C76 S5 Co5 91.6(4) . . ?
C46 S6 C52 101.1(4) . . ?
C46 S6 Co6 93.9(3) . . ?
C52 S6 Co6 94.8(3) . . ?
C56 S7 C62 103.6(4) . . ?
C56 S7 Co7 93.1(3) . . ?
C62 S7 Co7 94.6(4) . . ?
C72 S8 C66 103.0(5) . . ?
C72 S8 Co8 94.7(4) . . ?
C66 S8 Co8 93.1(4) . . ?
O1 C1 C6 120.0(8) . . ?
O1 C1 C2 120.4(8) . . ?
C6 C1 C2 119.6(8) . . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 S4 121.2(7) . . ?
C1 C2 S4 118.2(7) . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 C7 119.5(8) . . ?
C3 C4 C7 123.1(8) . . ?
C4 C5 C6 123.1(9) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 118.9(8) . . ?
C1 C6 S1 120.6(6) . . ?
C5 C6 S1 120.4(7) . . ?
C9 C7 C8 109.2(10) . . ?
C9 C7 C10 110.6(10) . . ?
C8 C7 C10 106.1(9) . . ?
C9 C7 C4 109.9(8) . . ?
C8 C7 C4 109.7(8) . . ?
C10 C7 C4 111.2(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 121.1(8) . . ?
O2 C11 C12 120.1(8) . . ?
C16 C11 C12 118.7(8) . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 S1 121.4(7) . . ?
C11 C12 S1 118.0(7) . . ?
C12 C13 C14 122.7(9) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 115.0(9) . . ?
C13 C14 C17 123.1(9) . . ?
C15 C14 C17 121.9(10) . . ?
C16 C15 C14 124.7(9) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C11 C16 C15 118.3(8) . . ?
C11 C16 S2 119.3(7) . . ?
C15 C16 S2 122.2(7) . . ?
C14 C17 C20 112.2(9) . . ?
C14 C17 C18 112.5(9) . . ?
C20 C17 C18 106.1(9) . . ?
C14 C17 C19 109.7(9) . . ?
C20 C17 C19 110.1(10) . . ?
C18 C17 C19 106.0(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C26 122.9(10) . . ?
O3 C21 C22 121.0(10) . . ?
C26 C21 C22 116.0(9) . . ?
C21 C22 C23 119.2(10) . . ?
C21 C22 S2 118.8(9) . . ?
C23 C22 S2 121.9(9) . . ?
C24 C23 C22 121.0(10) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.1(11) . . ?
C25 C24 C27 122.7(12) . . ?
C23 C24 C27 118.1(11) . . ?
C24 C25 C26 123.3(10) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C21 121.3(9) . . ?
C25 C26 S3 122.2(9) . . ?
C21 C26 S3 116.5(8) . . ?
C28 C27 C30 117.8(13) . . ?
C28 C27 C24 107.6(11) . . ?
C30 C27 C24 116.5(11) . . ?
C28 C27 C29 99.5(13) . . ?
C30 C27 C29 105.2(12) . . ?
C24 C27 C29 108.6(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 122.2(8) . . ?
O4 C31 C36 120.1(9) . . ?
C32 C31 C36 117.7(9) . . ?
C33 C32 C31 119.6(9) . . ?
C33 C32 S3 121.7(8) . . ?
C31 C32 S3 118.5(8) . . ?
C34 C33 C32 124.7(9) . . ?
C34 C33 H33 117.6 . . ?
C32 C33 H33 117.6 . . ?
C33 C34 C35 114.4(9) . . ?
C33 C34 C37 124.8(9) . . ?
C35 C34 C37 120.7(9) . . ?
C36 C35 C34 123.4(9) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C31 119.9(9) . . ?
C35 C36 S4 119.7(8) . . ?
C31 C36 S4 120.4(8) . . ?
C40 C37 C34 110.2(9) . . ?
C40 C37 C39 108.6(10) . . ?
C34 C37 C39 107.6(9) . . ?
C40 C37 C38 110.0(10) . . ?
C34 C37 C38 112.3(9) . . ?
C39 C37 C38 108.0(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C46 121.8(9) . . ?
O5 C41 C42 122.0(9) . . ?
C46 C41 C42 116.2(9) . . ?
C43 C42 C41 122.6(10) . . ?
C43 C42 S5 120.0(8) . . ?
C41 C42 S5 117.4(8) . . ?
C42 C43 C44 120.9(10) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 116.6(9) . . ?
C45 C44 C47 119.9(9) . . ?
C43 C44 C47 123.5(10) . . ?
C44 C45 C46 123.3(9) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C41 120.1(9) . . ?
C45 C46 S6 120.7(8) . . ?
C41 C46 S6 119.1(8) . . ?
C49 C47 C44 111.8(10) . . ?
C49 C47 C50 107.9(11) . . ?
C44 C47 C50 113.1(9) . . ?
C49 C47 C48 107.4(10) . . ?
C44 C47 C48 109.0(9) . . ?
C50 C47 C48 107.4(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 C52 122.2(8) . . ?
O6 C51 C56 121.3(8) . . ?
C52 C51 C56 116.4(9) . . ?
C53 C52 C51 121.5(9) . . ?
C53 C52 S6 121.3(8) . . ?
C51 C52 S6 117.2(7) . . ?
C54 C53 C52 121.7(9) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 117.8(10) . . ?
C53 C54 C57 121.1(9) . . ?
C55 C54 C57 121.0(10) . . ?
C54 C55 C56 121.9(10) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C51 120.7(9) . . ?
C55 C56 S7 120.0(8) . . ?
C51 C56 S7 119.3(7) . . ?
C59 C57 C60 115.9(13) . . ?
C59 C57 C54 109.4(11) . . ?
C60 C57 C54 111.2(11) . . ?
C59 C57 C58 110.2(11) . . ?
C60 C57 C58 103.1(11) . . ?
C54 C57 C58 106.5(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O7 C61 C66 119.6(9) . . ?
O7 C61 C62 121.4(10) . . ?
C66 C61 C62 119.1(9) . . ?
C61 C62 C63 120.4(9) . . ?
C61 C62 S7 118.1(8) . . ?
C63 C62 S7 121.4(8) . . ?
C64 C63 C62 121.1(9) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 117.4(10) . . ?
C63 C64 C67 122.4(10) . . ?
C65 C64 C67 120.1(10) . . ?
C66 C65 C64 120.7(10) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C61 C66 C65 121.3(9) . . ?
C61 C66 S8 120.2(8) . . ?
C65 C66 S8 118.5(8) . . ?
C64 C67 C69 108.8(9) . . ?
C64 C67 C68 110.6(9) . . ?
C69 C67 C68 109.6(10) . . ?
C64 C67 C70 109.2(9) . . ?
C69 C67 C70 109.1(10) . . ?
C68 C67 C70 109.5(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 C76 120.5(12) . . ?
O8 C71 C72 122.0(11) . . ?
C76 C71 C72 117.5(11) . . ?
C73 C72 C71 119.9(10) . . ?
C73 C72 S8 122.0(10) . . ?
C71 C72 S8 118.1(8) . . ?
C74 C73 C72 122.9(11) . . ?
C74 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C73 C74 C75 118.8(11) . . ?
C73 C74 C77 122.9(11) . . ?
C75 C74 C77 118.3(11) . . ?
C74 C75 C76 117.5(11) . . ?
C74 C75 H75 121.2 . . ?
C76 C75 H75 121.2 . . ?
C71 C76 C75 123.4(11) . . ?
C71 C76 S5 121.0(9) . . ?
C75 C76 S5 115.4(10) . . ?
C78 C77 C79B 133.9(16) . . ?
C78 C77 C79A 96.7(14) . . ?
C78 C77 C74 108.0(12) . . ?
C79B C77 C74 112.7(13) . . ?
C79A C77 C74 106.5(13) . . ?
C78 C77 C80 95.3(14) . . ?
C79B C77 C80 90.4(15) . . ?
C79A C77 C80 135.5(16) . . ?
C74 C77 C80 110.0(13) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77 C79B H79D 109.5 . . ?
C77 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C77 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
O10 C81 O9 125.9(9) . . ?
O10 C81 C82 116.1(9) . . ?
O9 C81 C82 118.0(9) . . ?
C87 C82 C83 118.1(8) . . ?
C87 C82 C81 120.2(8) . . ?
C83 C82 C81 121.7(9) . . ?
C84 C83 C82 121.7(9) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C83 C84 C85 119.3(9) . . ?
C83 C84 C88 119.5(9) . . ?
C85 C84 C88 121.1(9) . . ?
C84 C85 C86 119.6(9) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 119.9(9) . . ?
C87 C86 C89 117.6(8) . . ?
C85 C86 C89 122.4(8) . . ?
C82 C87 C86 121.2(9) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
O12 C88 O11 126.0(9) . . ?
O12 C88 C84 118.4(11) . . ?
O11 C88 C84 115.5(10) . . ?
C93 C89 C90 116.4(10) . . ?
C93 C89 C86 121.0(10) . . ?
C90 C89 C86 122.5(9) . . ?
C91 C90 C89 119.0(12) . . ?
C91 C90 H90 120.5 . . ?
C89 C90 H90 120.5 . . ?
C92 C91 C90 119.6(13) . . ?
C92 C91 F2 119.8(14) . . ?
C90 C91 F2 120.6(14) . . ?
N1 C92 C91 121.6(12) . . ?
N1 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
N1 C93 C89 124.0(9) . . ?
N1 C93 H93 118.0 . . ?
C89 C93 H93 118.0 . . ?
O16 C94 O15 127.2(8) . . ?
O16 C94 C95 117.2(9) . . ?
O15 C94 C95 115.6(8) . . ?
C100 C95 C96 119.8(8) . . ?
C100 C95 C94 121.2(8) . . ?
C96 C95 C94 118.6(8) . . ?
C95 C96 C97 120.0(8) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 119.3(8) . . ?
C98 C97 C101 120.7(9) . . ?
C96 C97 C101 120.0(9) . . ?
C99 C98 C97 120.8(8) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 118.6(8) . . ?
C98 C99 C102 120.2(8) . . ?
C100 C99 C102 121.2(8) . . ?
C95 C100 C99 121.5(8) . . ?
C95 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
O13 C101 O14 125.4(9) . . ?
O13 C101 C97 118.3(9) . . ?
O14 C101 C97 116.3(9) . . ?
C106 C102 C103 117.3(9) . . ?
C106 C102 C99 123.8(9) . . ?
C103 C102 C99 118.9(9) . . ?
N2 C103 C102 124.1(9) . . ?
N2 C103 H103 117.9 . . ?
C102 C103 H103 117.9 . . ?
N2 C104 C105 120.6(10) . . ?
N2 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
F1 C105 C106 120.9(9) . . ?
F1 C105 C104 117.4(10) . . ?
C106 C105 C104 121.6(10) . . ?
C102 C106 C105 118.1(9) . . ?
C102 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
O21 C107 O22 125.0(10) . . ?
O19 C108 O20 125.2(11) . . ?
C92 N1 C93 119.3(9) . . ?
C92 N1 Co6 123.7(7) . 2_656 ?
C93 N1 Co6 116.8(7) . 2_656 ?
C104 N2 C103 118.1(8) . . ?
C104 N2 Co4 124.1(7) . 2_656 ?
C103 N2 Co4 117.7(6) . 2_656 ?
C1 O1 Co1 121.4(5) . . ?
C1 O1 Co4 121.3(5) . . ?
Co1 O1 Co4 108.6(2) . . ?
C11 O2 Co2 123.6(5) . . ?
C11 O2 Co1 125.5(5) . . ?
Co2 O2 Co1 109.4(3) . . ?
C21 O3 Co2 122.2(6) . . ?
C21 O3 Co3 121.3(6) . . ?
Co2 O3 Co3 108.9(3) . . ?
C31 O4 Co4 120.9(6) . . ?
C31 O4 Co3 120.7(5) . . ?
Co4 O4 Co3 114.0(3) . . ?
C41 O5 Co6 120.6(6) . . ?
C41 O5 Co5 122.4(6) . . ?
Co6 O5 Co5 114.7(3) . . ?
C51 O6 Co6 120.8(5) . . ?
C51 O6 Co7 121.9(6) . . ?
Co6 O6 Co7 108.8(2) . . ?
C61 O7 Co7 125.9(6) . . ?
C61 O7 Co8 125.2(6) . . ?
Co7 O7 Co8 108.8(3) . . ?
C71 O8 Co8 121.3(7) . . ?
C71 O8 Co5 120.5(7) . . ?
Co8 O8 Co5 108.7(3) . . ?
C81 O9 Co2 131.0(6) . . ?
C81 O10 Co1 131.3(6) . . ?
C88 O11 Co8 130.2(6) . . ?
C88 O12 Co5 131.2(6) . . ?
C101 O13 Co8 131.8(6) . . ?
C101 O14 Co7 130.3(6) . . ?
C94 O15 Co2 128.2(6) . . ?
C94 O16 Co3 130.2(6) . . ?
C108 O19 Co4 130.7(7) . . ?
C108 O20 Co1 132.3(7) . . ?
C107 O21 Co6 133.6(7) . . ?
C107 O22 Co7 130.8(7) . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.070

# start Validation Reply Form
_vrf_THETM01_119                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: It is due to disorder of the solvents
which could not be  defined from the DF maps.
;



_vrf_PLAT602_119                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: They can be assigned the cage cavities and 
the interstices among the cages.
;

_vrf_PLAT201_119                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: Some butyl groups are refined isotropically.
;

_vrf_PLAT220_119                 
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        9.6 Ratio 
RESPONSE: It is due to disorder.
;

_vrf_PLAT222_119                 
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        8.1 Ratio 
RESPONSE: It is due to disorder.
;

_vrf_PLAT341_119                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01595 Ang.  
RESPONSE: It is due to disorder.
;

_vrf_PLAT412_119                 
;
PROBLEM: Short Intra XH3 .. XHn     H78C   ..  H79A    ..       1.79 Ang.  
RESPONSE: It is due to disorder.
;

# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_120
_database_code_depnum_ccdc_archive 'CCDC 1445471'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            '{Co16 Cl4 [C40H44S4O4]4 [C13FH6NO4]8}'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H224 Cl4 Co16 F8 N8 O48 S16'
# Unidentified solvents are not included in the calculation.
_chemical_formula_weight         6026.14

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'
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'
F F 0.0727 0.0534 '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'
Co Co -2.3653 3.6143 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   30.1460(5)
_cell_length_b                   30.1460(5)
_cell_length_c                   21.5634(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19596.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      50.53

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             6152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.641
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.381
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73747
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.867
_diffrn_reflns_theta_max         44.500
_diffrn_reflns_theta_full        44.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4019
_reflns_number_gt                3558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1928P)²+87.1336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4019
_refine_ls_number_parameters     359
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2686
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.82101(9) 0.17925(10) 0.10560(7) 0.0465(7) Uani 1 1 d . . . . .
Co2 Co 0.76826(15) 0.12453(13) 0.0000 0.0490(12) Uani 1 2 d S T P . .
Co3 Co 0.87568(13) 0.23202(14) 0.0000 0.0498(12) Uani 1 2 d S T P . .
S2 S 0.77470(15) 0.22495(14) 0.17811(12) 0.0508(9) Uani 1 1 d . . . . .
S3 S 0.8686(2) 0.3155(3) 0.0000 0.063(2) Uani 1 2 d S T P . .
S1 S 0.6832(2) 0.1329(3) 0.0000 0.067(2) Uani 1 2 d S T P . .
Cl1 Cl 0.8520(2) 0.1481(2) 0.0000 0.0524(10) Uani 1 2 d S T P . .
O1 O 0.8277(4) 0.2383(4) 0.0638(5) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.8156(4) 0.1180(4) 0.1416(4) 0.059(3) Uani 1 1 d . . . . .
O5 O 0.8163(4) -0.1174(4) 0.1437(5) 0.059(3) Uani 1 1 d . . . . .
O2 O 0.7620(3) 0.1708(4) 0.0658(4) 0.052(3) Uani 1 1 d . . . . .
O4 O 0.7792(4) 0.0790(4) 0.0695(5) 0.060(3) Uani 1 1 d . . . . .
O6 O 0.7783(4) -0.0803(3) 0.0650(5) 0.057(3) Uani 1 1 d . U . . .
C3 C 0.8203(9) 0.3561(5) 0.0955(10) 0.097(8) Uani 1 1 d D . . . .
H3 H 0.8287 0.3832 0.0762 0.116 Uiso 1 1 calc R U . . .
C5 C 0.7812(6) 0.3168(5) 0.1753(9) 0.070(6) Uani 1 1 d D . . . .
H5 H 0.7653 0.3161 0.2133 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8310(6) 0.3173(7) 0.0682(9) 0.068(6) Uani 1 1 d . U . . .
C6 C 0.7897(5) 0.2755(5) 0.1406(9) 0.052(5) Uani 1 1 d . U . . .
C4 C 0.7970(6) 0.3571(5) 0.1515(10) 0.097(7) Uani 1 1 d D U . . .
C7A C 0.7944(6) 0.4005(4) 0.1874(7) 0.038(4) Uiso 0.76(3) 1 d D . P . .
C7B C 0.775(2) 0.4000(7) 0.171(2) 0.038(4) Uiso 0.24(3) 1 d D . P . .
C10 C 0.7627(9) 0.3938(8) 0.2441(10) 0.143(10) Uiso 1 1 d D . . . .
C11 C 0.7256(5) 0.1822(5) 0.0927(7) 0.035(4) Uani 1 1 d . U . . .
C15 C 0.6446(7) 0.1754(7) 0.0962(10) 0.079(6) Uani 1 1 d . U . . .
H15 H 0.6175 0.1634 0.0812 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7231(6) 0.2088(5) 0.1460(9) 0.053(5) Uani 1 1 d . U . . .
C16 C 0.6840(6) 0.1654(6) 0.0644(8) 0.052(5) Uani 1 1 d . . . . .
C13 C 0.6838(6) 0.2197(8) 0.1698(12) 0.112(9) Uani 1 1 d . U . . .
H13 H 0.6831 0.2406 0.2028 0.134 Uiso 1 1 calc R U . . .
C17 C 0.5888(17) 0.2215(10) 0.1845(16) 0.32(3) Uiso 1 1 d D . . . .
C14 C 0.6435(6) 0.2024(7) 0.1493(10) 0.083(6) Uani 1 1 d . U . . .
C18 C 0.6056(9) 0.2248(11) 0.2546(13) 0.148(10) Uiso 1 1 d D . . . .
C22 C 0.8116(6) 0.0395(6) 0.1504(8) 0.056(6) Uani 1 1 d D . . . .
C23 C 0.8011(3) -0.0002(8) 0.1223(5) 0.056(3) Uani 1 1 d . U . . .
H23 H 0.7861 0.0002 0.0836 0.05(2) Uiso 1 1 calc R . . . .
C28 C 0.8290(6) 0.0386(6) 0.2067(8) 0.063(5) Uani 1 1 d . U . . .
H26 H 0.8340 0.0662 0.2266 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8012(5) 0.0829(6) 0.1163(8) 0.044(4) Uani 1 1 d D U . . .
C27 C 0.8007(7) -0.0816(8) 0.1193(10) 0.068(5) Uani 1 1 d . U . . .
C24 C 0.8326(9) -0.0415(7) 0.2055(12) 0.132(11) Uani 1 1 d . U . . .
H24 H 0.8418 -0.0688 0.2235 0.158 Uiso 1 1 calc R U . . .
C25 C 0.8400(5) 0.0021(9) 0.2377(5) 0.102(5) Uani 1 1 d D U . . .
C26 C 0.8117(6) -0.0401(6) 0.1490(7) 0.050(5) Uani 1 1 d . U . . .
C8A C 0.791(4) 0.4399(9) 0.143(2) 0.124(11) Uiso 0.27(4) 1 d D . P . .
C8B C 0.7561(11) 0.4290(9) 0.1532(16) 0.124(11) Uiso 0.73(4) 1 d D . P . .
C9A C 0.7952(19) 0.3912(13) 0.2585(9) 0.121(11) Uiso 0.44(3) 1 d D . P . .
C9B C 0.8404(10) 0.4207(11) 0.1965(19) 0.121(11) Uiso 0.56(3) 1 d D . P . .
C1 C 0.8161(6) 0.2761(6) 0.0885(9) 0.057(5) Uani 1 1 d . U . . .
C19A C 0.5867(19) 0.2661(13) 0.148(2) 0.120(10) Uiso 0.41(3) 1 d D . P . .
C19B C 0.5664(12) 0.2322(14) 0.1213(15) 0.120(10) Uiso 0.59(3) 1 d D . P . .
C20A C 0.592(3) 0.1744(15) 0.212(4) 0.084(7) Uiso 0.23(3) 1 d D . P . .
C20B C 0.5676(8) 0.1747(7) 0.1771(12) 0.084(7) Uiso 0.77(3) 1 d D . P . .
C29 C 0.863(3) -0.023(3) 0.298(3) 0.66(4) Uiso 0.701(15) 1 d DG . P A 1
C30 C 0.878(2) -0.060(2) 0.3296(15) 0.66(4) Uiso 0.701(15) 1 d DG . P A 1
C32 C 0.881(3) -0.0586(15) 0.3939(14) 0.66(4) Uiso 0.701(15) 1 d DG . P A 1
C33 C 0.870(3) -0.0203(14) 0.426(3) 0.66(4) Uiso 0.701(15) 1 d DG . P A 1
N1 N 0.855(2) 0.0168(13) 0.394(4) 0.66(4) Uiso 0.701(15) 1 d G . P A 1
C31 C 0.851(3) 0.016(2) 0.330(4) 0.66(4) Uiso 0.701(15) 1 d G . P A 1
F1 F 0.8959(9) -0.0933(8) 0.4271(9) 0.202(8) Uiso 0.701(15) 1 d D . P A 1
C34 C 0.8599(9) -0.0013(10) 0.3033(9) 0.066(7) Uiso 0.299(15) 1 d DG . P A 2
C35 C 0.8859(10) -0.0364(8) 0.3240(10) 0.066(7) Uiso 0.299(15) 1 d DG . P A 2
C36 C 0.9103(9) -0.0323(7) 0.3783(11) 0.066(7) Uiso 0.299(15) 1 d DG . P A 2
C37 C 0.9088(9) 0.0070(8) 0.4120(9) 0.066(7) Uiso 0.299(15) 1 d DG . P A 2
N2 N 0.8828(9) 0.0421(7) 0.3913(11) 0.066(7) Uiso 0.299(15) 1 d G . P A 2
C38 C 0.8583(9) 0.0379(9) 0.3370(11) 0.066(7) Uiso 0.299(15) 1 d G . P A 2
F2 F 0.9291(17) -0.0669(10) 0.4024(18) 0.202(8) Uiso 0.299(15) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.991(10) . ?
Co1 O1 2.005(12) . ?
Co1 O3 2.010(11) . ?
Co1 O5 2.036(11) 4_665 ?
Co1 S2 2.508(3) . ?
Co1 Cl1 2.635(2) . ?
Co2 O2 1.998(10) 10 ?
Co2 O2 1.998(10) . ?
Co2 O4 2.059(10) . ?
Co2 O4 2.059(10) 10 ?
Co2 S1 2.575(9) . ?
Co2 Cl1 2.622(9) . ?
Co3 O6 1.956(12) 4_665 ?
Co3 O6 1.956(12) 11_665 ?
Co3 O1 2.005(11) . ?
Co3 O1 2.005(11) 10 ?
Co3 S3 2.527(8) . ?
Co3 Cl1 2.629(9) . ?
S2 C12 1.770(18) . ?
S2 C6 1.782(18) . ?
S3 C2 1.86(2) 10 ?
S3 C2 1.86(2) . ?
S1 C16 1.700(18) . ?
S1 C16 1.700(18) 10 ?
Cl1 Co1 2.635(2) 10 ?
O1 C1 1.31(2) . ?
O3 C21 1.27(2) . ?
O5 C27 1.29(2) . ?
O5 Co1 2.036(11) 3_645 ?
O2 C11 1.290(16) . ?
O4 C21 1.214(19) . ?
O6 C27 1.35(2) . ?
O6 Co3 1.956(12) 3_645 ?
C3 C2 1.35(3) . ?
C3 C4 1.40(3) . ?
C5 C4 1.40(2) . ?
C5 C6 1.48(2) . ?
C2 C1 1.39(3) . ?
C6 C1 1.38(3) . ?
C4 C7B 1.512(16) . ?
C4 C7A 1.523(15) . ?
C7A C7B 0.68(6) . ?
C7A C9B 1.525(18) . ?
C7A C8A 1.53(2) . ?
C7A C9A 1.559(18) . ?
C7A C10 1.565(16) . ?
C7A C8B 1.617(18) . ?
C7B C8B 1.11(4) . ?
C7B C8A 1.43(6) . ?
C7B C10 1.63(5) . ?
C7B C9A 2.00(6) . ?
C10 C9A 1.03(5) . ?
C11 C12 1.40(2) . ?
C11 C16 1.48(2) . ?
C15 C16 1.40(3) . ?
C15 C14 1.41(3) . ?
C12 C13 1.33(2) . ?
C13 C14 1.39(2) . ?
C17 C20A 1.54(2) . ?
C17 C19B 1.554(19) . ?
C17 C19A 1.56(2) . ?
C17 C20B 1.56(2) . ?
C17 C18 1.597(19) . ?
C17 C14 1.90(6) . ?
C18 C20A 1.82(8) . ?
C22 C28 1.32(2) . ?
C22 C23 1.38(3) . ?
C22 C21 1.535(16) . ?
C23 C26 1.37(2) . ?
C28 C25 1.33(3) . ?
C27 C26 1.44(2) . ?
C24 C26 1.37(3) . ?
C24 C25 1.50(3) . ?
C25 C34 1.539(15) . ?
C25 C29 1.642(18) . ?
C29 C30 1.3900 . ?
C29 C31 1.3900 . ?
C30 C32 1.3900 . ?
C32 F1 1.340(13) . ?
C32 C33 1.3900 . ?
C33 N1 1.3900 . ?
N1 C31 1.3900 . ?
C34 C35 1.3900 . ?
C34 C38 1.3900 . ?
C35 C36 1.3900 . ?
C36 F2 1.297(13) . ?
C36 C37 1.3900 . ?
C37 N2 1.3900 . ?
N2 C38 1.3900 . ?
N2 F2 1.76(4) 4_665 ?
F2 N2 1.76(7) 3_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 90.6(3) . . ?
O2 Co1 O3 88.7(5) . . ?
O1 Co1 O3 175.8(4) . . ?
O2 Co1 O5 175.9(4) . 4_665 ?
O1 Co1 O5 91.8(5) . 4_665 ?
O3 Co1 O5 88.8(3) . 4_665 ?
O2 Co1 S2 80.9(3) . . ?
O1 Co1 S2 81.3(3) . . ?
O3 Co1 S2 102.6(3) . . ?
O5 Co1 S2 102.7(3) 4_665 . ?
O2 Co1 Cl1 84.1(3) . . ?
O1 Co1 Cl1 83.8(3) . . ?
O3 Co1 Cl1 92.0(3) . . ?
O5 Co1 Cl1 92.8(4) 4_665 . ?
S2 Co1 Cl1 158.75(11) . . ?
O2 Co2 O2 90.4(6) 10 . ?
O2 Co2 O4 175.7(5) 10 . ?
O2 Co2 O4 87.9(4) . . ?
O2 Co2 O4 87.9(4) 10 10 ?
O2 Co2 O4 175.7(5) . 10 ?
O4 Co2 O4 93.4(6) . 10 ?
O2 Co2 S1 80.7(3) 10 . ?
O2 Co2 S1 80.7(3) . . ?
O4 Co2 S1 103.0(4) . . ?
O4 Co2 S1 103.0(4) 10 . ?
O2 Co2 Cl1 84.4(3) 10 . ?
O2 Co2 Cl1 84.4(3) . . ?
O4 Co2 Cl1 91.5(4) . . ?
O4 Co2 Cl1 91.5(4) 10 . ?
S1 Co2 Cl1 158.6(3) . . ?
O6 Co3 O6 91.6(6) 4_665 11_665 ?
O6 Co3 O1 90.7(4) 4_665 . ?
O6 Co3 O1 175.2(5) 11_665 . ?
O6 Co3 O1 175.2(5) 4_665 10 ?
O6 Co3 O1 90.7(4) 11_665 10 ?
O1 Co3 O1 86.7(6) . 10 ?
O6 Co3 S3 102.5(4) 4_665 . ?
O6 Co3 S3 102.5(4) 11_665 . ?
O1 Co3 S3 81.1(4) . . ?
O1 Co3 S3 81.1(4) 10 . ?
O6 Co3 Cl1 91.7(4) 4_665 . ?
O6 Co3 Cl1 91.7(4) 11_665 . ?
O1 Co3 Cl1 84.0(4) . . ?
O1 Co3 Cl1 84.0(4) 10 . ?
S3 Co3 Cl1 159.4(3) . . ?
C12 S2 C6 106.3(5) . . ?
C12 S2 Co1 95.4(6) . . ?
C6 S2 Co1 92.6(6) . . ?
C2 S3 C2 104.8(12) 10 . ?
C2 S3 Co3 94.6(7) 10 . ?
C2 S3 Co3 94.6(7) . . ?
C16 S1 C16 109.7(12) . 10 ?
C16 S1 Co2 92.5(6) . . ?
C16 S1 Co2 92.5(6) 10 . ?
Co2 Cl1 Co3 121.46(14) . . ?
Co2 Cl1 Co1 75.83(16) . . ?
Co3 Cl1 Co1 75.70(16) . . ?
Co2 Cl1 Co1 75.83(16) . 10 ?
Co3 Cl1 Co1 75.70(16) . 10 ?
Co1 Cl1 Co1 119.61(14) . 10 ?
C1 O1 Co3 123.7(11) . . ?
C1 O1 Co1 124.4(10) . . ?
Co3 O1 Co1 107.3(6) . . ?
C21 O3 Co1 128.9(10) . . ?
C27 O5 Co1 128.5(12) . 3_645 ?
C11 O2 Co1 122.2(9) . . ?
C11 O2 Co2 125.9(10) . . ?
Co1 O2 Co2 108.2(5) . . ?
C21 O4 Co2 128.8(11) . . ?
C27 O6 Co3 133.0(13) . 3_645 ?
C2 C3 C4 121.1(18) . . ?
C4 C5 C6 119.2(17) . . ?
C3 C2 C1 124.1(19) . . ?
C3 C2 S3 121.1(16) . . ?
C1 C2 S3 114.9(16) . . ?
C1 C6 C5 120.1(17) . . ?
C1 C6 S2 122.0(14) . . ?
C5 C6 S2 116.6(14) . . ?
C3 C4 C5 117.8(14) . . ?
C3 C4 C7B 118.6(19) . . ?
C5 C4 C7B 119.4(18) . . ?
C3 C4 C7A 119.0(15) . . ?
C5 C4 C7A 122.8(15) . . ?
C7B C4 C7A 26(2) . . ?
C7B C7A C4 76.1(18) . . ?
C7B C7A C9B 148(4) . . ?
C4 C7A C9B 111.2(14) . . ?
C7B C7A C8A 68(5) . . ?
C4 C7A C8A 110.5(17) . . ?
C9B C7A C8A 81(4) . . ?
C7B C7A C9A 121(4) . . ?
C4 C7A C9A 110.1(15) . . ?
C9B C7A C9A 86(3) . . ?
C8A C7A C9A 139(2) . . ?
C7B C7A C10 83(3) . . ?
C4 C7A C10 108.4(12) . . ?
C9B C7A C10 121(2) . . ?
C8A C7A C10 123(3) . . ?
C9A C7A C10 39(2) . . ?
C7B C7A C8B 33(2) . . ?
C4 C7A C8B 105.1(13) . . ?
C9B C7A C8B 120(2) . . ?
C8A C7A C8B 41(3) . . ?
C9A C7A C8B 124(3) . . ?
C10 C7A C8B 89(2) . . ?
C7A C7B C8B 127(5) . . ?
C7A C7B C8A 85(5) . . ?
C8B C7B C8A 50(4) . . ?
C7A C7B C4 78(2) . . ?
C8B C7B C4 143(5) . . ?
C8A C7B C4 117(4) . . ?
C7A C7B C10 72(4) . . ?
C8B C7B C10 108(3) . . ?
C8A C7B C10 126(3) . . ?
C4 C7B C10 106(2) . . ?
C7A C7B C9A 42(3) . . ?
C8B C7B C9A 126(3) . . ?
C8A C7B C9A 114(5) . . ?
C4 C7B C9A 91(3) . . ?
C10 C7B C9A 31(2) . . ?
C9A C10 C7A 70.4(16) . . ?
C9A C10 C7B 95(3) . . ?
C7A C10 C7B 25(2) . . ?
O2 C11 C12 124.5(14) . . ?
O2 C11 C16 116.4(14) . . ?
C12 C11 C16 119.2(15) . . ?
C16 C15 C14 123(2) . . ?
C13 C12 C11 120.1(17) . . ?
C13 C12 S2 124.3(15) . . ?
C11 C12 S2 115.5(13) . . ?
C15 C16 C11 116.2(16) . . ?
C15 C16 S1 120.8(15) . . ?
C11 C16 S1 122.9(13) . . ?
C12 C13 C14 124.1(18) . . ?
C20A C17 C19B 124(4) . . ?
C20A C17 C19A 172(5) . . ?
C19B C17 C19A 50(2) . . ?
C20A C17 C20B 40(3) . . ?
C19B C17 C20B 85(2) . . ?
C19A C17 C20B 136(3) . . ?
C20A C17 C18 71(4) . . ?
C19B C17 C18 163(4) . . ?
C19A C17 C18 116(3) . . ?
C20B C17 C18 107(2) . . ?
C20A C17 C14 80(4) . . ?
C19B C17 C14 95(3) . . ?
C19A C17 C14 96(3) . . ?
C20B C17 C14 92(2) . . ?
C18 C17 C14 97(3) . . ?
C13 C14 C15 117.1(18) . . ?
C13 C14 C17 121.0(17) . . ?
C15 C14 C17 121.3(17) . . ?
C17 C18 C20A 53.0(18) . . ?
C28 C22 C23 118.6(15) . . ?
C28 C22 C21 122.6(18) . . ?
C23 C22 C21 118.8(15) . . ?
C26 C23 C22 121.5(10) . . ?
C22 C28 C25 125.3(19) . . ?
O4 C21 O3 128.9(15) . . ?
O4 C21 C22 115.3(16) . . ?
O3 C21 C22 115.8(15) . . ?
O5 C27 O6 124.0(18) . . ?
O5 C27 C26 117.3(18) . . ?
O6 C27 C26 118.3(19) . . ?
C26 C24 C25 116.8(18) . . ?
C28 C25 C24 117.0(10) . . ?
C28 C25 C34 128(2) . . ?
C24 C25 C34 115(2) . . ?
C28 C25 C29 151(4) . . ?
C24 C25 C29 92(4) . . ?
C24 C26 C23 120.5(18) . . ?
C24 C26 C27 118.2(17) . . ?
C23 C26 C27 121.3(17) . . ?
C7B C8A C7A 26(3) . . ?
C7B C8B C7A 20(3) . . ?
C10 C9A C7A 71.0(17) . . ?
C10 C9A C7B 54.3(17) . . ?
C7A C9A C7B 17.0(14) . . ?
O1 C1 C6 118.3(16) . . ?
O1 C1 C2 124.4(18) . . ?
C6 C1 C2 117.1(18) . . ?
C17 C20A C18 56(2) . . ?
C30 C29 C31 120.0 . . ?
C30 C29 C25 153(5) . . ?
C31 C29 C25 85(5) . . ?
C32 C30 C29 120.0 . . ?
F1 C32 C30 122.5(12) . . ?
F1 C32 C33 117.5(12) . . ?
C30 C32 C33 120.0 . . ?
N1 C33 C32 120.0 . . ?
C33 N1 C31 120.0 . . ?
N1 C31 C29 120.0 . . ?
C35 C34 C38 120.0 . . ?
C35 C34 C25 124(2) . . ?
C38 C34 C25 114(2) . . ?
C36 C35 C34 120.0 . . ?
F2 C36 C35 119.8(12) . . ?
F2 C36 C37 119.4(12) . . ?
C35 C36 C37 120.0 . . ?
N2 C37 C36 120.0 . . ?
C38 N2 C37 120.0 . . ?
C38 N2 F2 128(2) . 4_665 ?
C37 N2 F2 81(2) . 4_665 ?
N2 C38 C34 120.0 . . ?
C36 F2 N2 149(4) . 3_645 ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.098

# start Validation Reply Form
_vrf_THETM01_120                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: ...
;


_vrf_PLAT602_120                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: It is due to disorder of the solvents
which could not be  defined from the DF maps.
;

_vrf_PLAT043_120                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     169.33 Check 
RESPONSE: The unidentified  H atoms of the butyl groups are included 
to calculate the molecular weight.
;

_vrf_PLAT049_120                 
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9926 Check 
RESPONSE: It is due to the porous structure.
;

_vrf_PLAT113_120                 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     I4/mmm Check 
RESPONSE: It is a twinned structure. 
;

_vrf_PLAT201_120                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: Some butyl groups are refined isotropically.
;

_vrf_PLAT220_120                 
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: It is due to disorder.
;

_vrf_PLAT241_120                 
;

PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: It is due to disorder.
;

_vrf_PLAT242_120                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C25 Check 
RESPONSE: It is due to disorder.
;

_vrf_PLAT341_120                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02857 Ang.  
RESPONSE: It is due to disorder.
;

# end Validation Reply Form





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_117_0m_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1445472'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            
'{Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13H7NO4]4}'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H216 Cl4 Co16 N4 O44 S16'
# Unidentified solvents are not included in the calculation.
_chemical_formula_weight         5169.81

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   42.516(2)
_cell_length_b                   28.4143(14)
_cell_length_c                   33.6347(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.972(2)
_cell_angle_gamma                90
_cell_volume                     37682(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      44.53

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_F_000             10544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    6.799
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            122879
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         39.998
_diffrn_reflns_theta_full        39.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11444
_reflns_number_gt                8868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1152P)²+180.1700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11444
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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 0.56935(4) 0.92895(6) 0.16804(5) 0.0571(6) Uani 1 1 d . . . . .
Co2 Co 0.64258(4) 0.89644(6) 0.24713(5) 0.0574(6) Uani 1 1 d . . . . .
Co3 Co 0.63749(4) 0.79515(6) 0.19944(5) 0.0563(6) Uani 1 1 d . . . . .
Co4 Co 0.56763(4) 0.82656(6) 0.12304(5) 0.0511(6) Uani 1 1 d . . . . .
Co5 Co 0.35078(4) 0.69623(6) 0.09275(5) 0.0500(6) Uani 1 1 d . . . . .
Co6 Co 0.41254(4) 0.66682(6) 0.06292(5) 0.0476(6) Uani 1 1 d . . . . .
Co7 Co 0.41605(4) 0.56317(6) 0.10693(5) 0.0519(6) Uani 1 1 d . . . . .
Co8 Co 0.35036(4) 0.59386(6) 0.13591(5) 0.0496(6) Uani 1 1 d . . . . .
S1 S 0.57378(8) 0.99962(11) 0.12600(10) 0.0680(10) Uani 1 1 d . . . . .
S2 S 0.69290(7) 0.94673(11) 0.25531(9) 0.0648(10) Uani 1 1 d . . . . .
S3 S 0.68683(7) 0.77683(11) 0.17626(11) 0.0688(10) Uani 1 1 d . . . . .
S4 S 0.56849(7) 0.82945(11) 0.04800(9) 0.0637(10) Uani 1 1 d . . . . .
S5 S 0.29602(7) 0.71904(10) 0.03359(9) 0.0552(9) Uani 1 1 d . . . . .
S6 S 0.39885(7) 0.66680(11) -0.01736(9) 0.0567(9) Uani 1 1 d . . . . .
S7 S 0.40483(7) 0.49388(10) 0.05707(10) 0.0611(9) Uani 1 1 d . . . . .
S8 S 0.29804(7) 0.54475(10) 0.10311(9) 0.0503(9) Uani 1 1 d . . . . .
Cl1 Cl 0.58703(6) 0.84821(10) 0.20783(8) 0.0566(8) Uani 1 1 d . . . . .
Cl2 Cl 0.40433(6) 0.64240(9) 0.13855(8) 0.0557(8) Uani 1 1 d . . . . .
N1 N 0.3767(2) 0.9287(6) 0.2098(3) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.6233(2) 0.5617(5) 0.3042(3) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.57759(16) 0.8959(3) 0.1200(3) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.61896(18) 0.9437(3) 0.2022(2) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.6616(2) 0.8591(2) 0.2107(2) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.61583(18) 0.8097(2) 0.1374(3) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.36339(18) 0.6825(2) 0.0432(3) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.40248(16) 0.5981(2) 0.0519(3) 0.049(2) Uani 1 1 d . . . . .
O7 O 0.36948(18) 0.5478(3) 0.1048(2) 0.050(2) Uani 1 1 d . . . . .
O8 O 0.3263(2) 0.6342(2) 0.0855(2) 0.0455(19) Uani 1 1 d . . . . .
O9 O 0.3807(2) 0.7537(3) 0.1045(2) 0.059(2) Uani 1 1 d . . . . .
O10 O 0.42277(18) 0.7339(3) 0.0816(2) 0.057(2) Uani 1 1 d . . . . .
O11 O 0.51907(19) 0.8401(3) 0.1115(2) 0.057(2) Uani 1 1 d . . . . .
O12 O 0.51964(18) 0.9107(3) 0.1418(2) 0.056(2) Uani 1 1 d . . . . .
O13 O 0.55971(19) 0.7588(3) 0.1349(3) 0.055(2) Uani 1 1 d . . . . .
O14 O 0.6079(2) 0.7378(3) 0.1892(3) 0.060(2) Uani 1 1 d . . . . .
O15 O 0.46565(19) 0.5821(3) 0.1205(2) 0.058(2) Uani 1 1 d . . . . .
O16 O 0.46231(18) 0.6527(3) 0.0894(3) 0.051(2) Uani 1 1 d . . . . .
O17 O 0.33844(17) 0.7115(3) 0.1438(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.33474(19) 0.6402(3) 0.1713(2) 0.067(2) Uani 1 1 d . . . . .
O19 O 0.66353(19) 0.8490(4) 0.2951(2) 0.072(3) Uani 1 1 d . . . . .
O20 O 0.65705(19) 0.7790(3) 0.2619(3) 0.073(3) Uani 1 1 d . . . . .
O21 O 0.5534(2) 0.9657(3) 0.2135(2) 0.116(3) Uani 1 1 d . . . . .
O22 O 0.4385(2) 0.5225(3) 0.1644(3) 0.107(3) Uani 1 1 d . . . . .
C1 C 0.5728(3) 0.9180(6) 0.0839(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.5690(3) 0.8920(5) 0.0469(6) 0.065(4) Uani 1 1 d . . . . .
C3 C 0.5625(3) 0.9156(5) 0.0084(5) 0.072(4) Uani 1 1 d . . . . .
H3A H 0.5590 0.8980 -0.0162 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5610(3) 0.9636(6) 0.0051(5) 0.070(4) Uani 1 1 d . U . . .
C5 C 0.5653(3) 0.9882(4) 0.0409(5) 0.067(4) Uani 1 1 d . . . . .
H5A H 0.5644 1.0209 0.0397 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5711(3) 0.9656(6) 0.0799(4) 0.056(4) Uani 1 1 d . . . . .
C7 C 0.5534(4) 0.9890(6) -0.0383(5) 0.111(5) Uiso 1 1 d . . . . .
C8 C 0.5206(6) 1.0131(8) -0.0529(7) 0.225(10) Uiso 1 1 d . . . . .
H8A H 0.5199 1.0341 -0.0309 0.338 Uiso 1 1 calc R U . . .
H8B H 0.5177 1.0306 -0.0784 0.338 Uiso 1 1 calc R U . . .
H8C H 0.5028 0.9902 -0.0589 0.338 Uiso 1 1 calc R U . . .
C9 C 0.5800(5) 1.0260(7) -0.0347(6) 0.178(8) Uiso 1 1 d . . . . .
H9A H 0.6020 1.0116 -0.0251 0.268 Uiso 1 1 calc R U . . .
H9B H 0.5752 1.0403 -0.0622 0.268 Uiso 1 1 calc R U . . .
H9C H 0.5797 1.0497 -0.0145 0.268 Uiso 1 1 calc R U . . .
C10 C 0.5549(6) 0.9561(8) -0.0722(7) 0.236(11) Uiso 1 1 d . . . . .
H10A H 0.5765 0.9404 -0.0623 0.355 Uiso 1 1 calc R U . . .
H10B H 0.5371 0.9331 -0.0783 0.355 Uiso 1 1 calc R U . . .
H10C H 0.5520 0.9735 -0.0978 0.355 Uiso 1 1 calc R U . . .
C11 C 0.6355(4) 0.9763(5) 0.1896(5) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.6190(3) 1.0060(5) 0.1542(5) 0.062(4) Uani 1 1 d . . . . .
C13 C 0.6369(4) 1.0388(5) 0.1426(4) 0.075(4) Uani 1 1 d . . . . .
H13A H 0.6250 1.0589 0.1202 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6707(4) 1.0444(5) 0.1612(5) 0.074(4) Uani 1 1 d . U . . .
C15 C 0.6871(3) 1.0158(5) 0.1966(4) 0.068(4) Uani 1 1 d . . . . .
H15A H 0.7103 1.0194 0.2111 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6707(4) 0.9830(4) 0.2111(4) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.6913(4) 1.0831(5) 0.1476(5) 0.091(4) Uiso 1 1 d . . . . .
C18 C 0.6717(5) 1.1054(7) 0.1086(7) 0.206(9) Uiso 1 1 d . . . . .
H18A H 0.6629 1.0821 0.0865 0.309 Uiso 1 1 calc R U . . .
H18B H 0.6532 1.1219 0.1121 0.309 Uiso 1 1 calc R U . . .
H18C H 0.6856 1.1272 0.1008 0.309 Uiso 1 1 calc R U . . .
C19 C 0.7053(4) 1.1172(6) 0.1823(6) 0.168(7) Uiso 1 1 d . . . . .
H19A H 0.7185 1.1010 0.2082 0.251 Uiso 1 1 calc R U . . .
H19B H 0.7194 1.1391 0.1750 0.251 Uiso 1 1 calc R U . . .
H19C H 0.6871 1.1338 0.1864 0.251 Uiso 1 1 calc R U . . .
C20 C 0.7213(5) 1.0597(7) 0.1417(6) 0.194(8) Uiso 1 1 d . . . . .
H20A H 0.7350 1.0444 0.1678 0.291 Uiso 1 1 calc R U . . .
H20B H 0.7133 1.0370 0.1190 0.291 Uiso 1 1 calc R U . . .
H20C H 0.7345 1.0831 0.1344 0.291 Uiso 1 1 calc R U . . .
C21 C 0.6934(4) 0.8649(6) 0.2136(4) 0.052(3) Uani 1 1 d . . . . .
C22 C 0.7120(4) 0.9045(5) 0.2330(4) 0.057(4) Uani 1 1 d . . . . .
C23 C 0.7440(4) 0.9106(5) 0.2350(4) 0.075(4) Uani 1 1 d . . . . .
H23A H 0.7559 0.9377 0.2475 0.090 Uiso 1 1 calc R U . . .
C24 C 0.7595(3) 0.8769(7) 0.2187(5) 0.079(4) Uani 1 1 d . U . . .
C25 C 0.7432(4) 0.8362(5) 0.2005(4) 0.089(4) Uani 1 1 d . . . . .
H25A H 0.7539 0.8135 0.1902 0.107 Uiso 1 1 calc R U . . .
C26 C 0.7093(4) 0.8298(5) 0.1978(4) 0.068(4) Uani 1 1 d . . . . .
C27 C 0.7985(6) 0.8800(8) 0.2218(7) 0.168(7) Uiso 1 1 d . . . . .
C28 C 0.8033(7) 0.9318(10) 0.2108(9) 0.299(14) Uiso 1 1 d . . . . .
H28A H 0.7896 0.9378 0.1813 0.448 Uiso 1 1 calc R U . . .
H28B H 0.7965 0.9524 0.2288 0.448 Uiso 1 1 calc R U . . .
H28C H 0.8267 0.9372 0.2155 0.448 Uiso 1 1 calc R U . . .
C29 C 0.8214(7) 0.8818(10) 0.2664(10) 0.300(14) Uiso 1 1 d . . . . .
H29A H 0.8099 0.8955 0.2833 0.451 Uiso 1 1 calc R U . . .
H29B H 0.8286 0.8505 0.2764 0.451 Uiso 1 1 calc R U . . .
H29C H 0.8408 0.9006 0.2689 0.451 Uiso 1 1 calc R U . . .
C30 C 0.8003(8) 0.8635(11) 0.1807(10) 0.324(16) Uiso 1 1 d . . . . .
H30A H 0.7788 0.8688 0.1578 0.485 Uiso 1 1 calc R U . . .
H30B H 0.8177 0.8806 0.1751 0.485 Uiso 1 1 calc R U . . .
H30C H 0.8055 0.8305 0.1826 0.485 Uiso 1 1 calc R U . . .
C31 C 0.6304(4) 0.8062(4) 0.1090(5) 0.053(3) Uani 1 1 d . . . . .
C32 C 0.6642(4) 0.7924(4) 0.1222(4) 0.054(3) Uani 1 1 d . . . . .
C33 C 0.6793(3) 0.7873(4) 0.0916(7) 0.073(4) Uani 1 1 d . . . . .
H33A H 0.7016 0.7766 0.1003 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6614(5) 0.7978(5) 0.0487(6) 0.072(4) Uani 1 1 d . . . . .
C35 C 0.6274(4) 0.8115(4) 0.0361(5) 0.066(4) Uani 1 1 d . . . . .
H35A H 0.6149 0.8183 0.0074 0.079 Uiso 1 1 calc R U . . .
C36 C 0.6123(3) 0.8150(4) 0.0655(6) 0.055(3) Uani 1 1 d . . . . .
C37 C 0.6777(4) 0.7929(5) 0.0157(5) 0.102(5) Uiso 1 1 d . . . . .
C38 C 0.6764(4) 0.8385(6) -0.0077(5) 0.152(6) Uiso 1 1 d . . . . .
H38A H 0.6872 0.8629 0.0126 0.229 Uiso 1 1 calc R U . . .
H38B H 0.6879 0.8348 -0.0272 0.229 Uiso 1 1 calc R U . . .
H38C H 0.6532 0.8470 -0.0235 0.229 Uiso 1 1 calc R U . . .
C39 C 0.7140(5) 0.7758(7) 0.0343(6) 0.195(8) Uiso 1 1 d . . . . .
H39A H 0.7274 0.7973 0.0561 0.292 Uiso 1 1 calc R U . . .
H39B H 0.7147 0.7452 0.0466 0.292 Uiso 1 1 calc R U . . .
H39C H 0.7229 0.7741 0.0120 0.292 Uiso 1 1 calc R U . . .
C40 C 0.6608(5) 0.7567(6) -0.0167(6) 0.172(7) Uiso 1 1 d . . . . .
H40A H 0.6612 0.7271 -0.0027 0.257 Uiso 1 1 calc R U . . .
H40B H 0.6377 0.7658 -0.0324 0.257 Uiso 1 1 calc R U . . .
H40C H 0.6724 0.7535 -0.0361 0.257 Uiso 1 1 calc R U . . .
C41 C 0.3442(4) 0.6926(4) 0.0037(5) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.3115(4) 0.7095(4) -0.0081(5) 0.047(3) Uani 1 1 d . . . . .
C43 C 0.2919(3) 0.7185(4) -0.0507(6) 0.059(3) Uani 1 1 d . . . . .
H43A H 0.2701 0.7298 -0.0573 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3028(4) 0.7118(5) -0.0831(4) 0.065(4) Uani 1 1 d . . . . .
C45 C 0.3356(4) 0.6957(4) -0.0717(5) 0.066(4) Uani 1 1 d . . . . .
H45A H 0.3444 0.6916 -0.0930 0.079 Uiso 1 1 calc R U . . .
C46 C 0.3557(3) 0.6856(4) -0.0300(6) 0.054(3) Uani 1 1 d . . . . .
C47 C 0.2801(4) 0.7230(5) -0.1290(5) 0.095(4) Uiso 1 1 d . . . . .
C48 C 0.2589(5) 0.7627(6) -0.1329(6) 0.171(7) Uiso 1 1 d . . . . .
H48A H 0.2726 0.7892 -0.1187 0.257 Uiso 1 1 calc R U . . .
H48B H 0.2471 0.7700 -0.1627 0.257 Uiso 1 1 calc R U . . .
H48C H 0.2428 0.7559 -0.1200 0.257 Uiso 1 1 calc R U . . .
C49 C 0.2987(5) 0.7378(7) -0.1558(6) 0.194(8) Uiso 1 1 d . . . . .
H49A H 0.3143 0.7135 -0.1560 0.291 Uiso 1 1 calc R U . . .
H49B H 0.2829 0.7434 -0.1845 0.291 Uiso 1 1 calc R U . . .
H49C H 0.3109 0.7662 -0.1443 0.291 Uiso 1 1 calc R U . . .
C50 C 0.2631(5) 0.6807(7) -0.1487(6) 0.202(9) Uiso 1 1 d . . . . .
H50A H 0.2795 0.6560 -0.1444 0.303 Uiso 1 1 calc R U . . .
H50B H 0.2471 0.6718 -0.1362 0.303 Uiso 1 1 calc R U . . .
H50C H 0.2514 0.6859 -0.1789 0.303 Uiso 1 1 calc R U . . .
C51 C 0.3983(2) 0.5774(6) 0.0149(5) 0.043(3) Uani 1 1 d . . . . .
C52 C 0.3951(3) 0.6043(4) -0.0220(5) 0.052(3) Uani 1 1 d . . . . .
C53 C 0.3910(3) 0.5825(5) -0.0594(5) 0.074(4) Uani 1 1 d . . . . .
H53A H 0.3888 0.6009 -0.0832 0.089 Uiso 1 1 calc R U . . .
C54 C 0.3899(3) 0.5358(7) -0.0638(5) 0.091(5) Uani 1 1 d . U . . .
C55 C 0.3932(3) 0.5083(4) -0.0287(5) 0.078(4) Uani 1 1 d . . . . .
H55A H 0.3922 0.4757 -0.0313 0.093 Uiso 1 1 calc R U . . .
C56 C 0.3979(2) 0.5290(6) 0.0102(4) 0.054(3) Uani 1 1 d . . . . .
C57 C 0.3821(6) 0.5065(9) -0.1078(8) 0.191(8) Uiso 1 1 d . . . . .
C58 C 0.3499(8) 0.4774(10) -0.1184(9) 0.308(15) Uiso 1 1 d . . . . .
H58A H 0.3311 0.4979 -0.1218 0.462 Uiso 1 1 calc R U . . .
H58B H 0.3456 0.4604 -0.1446 0.462 Uiso 1 1 calc R U . . .
H58C H 0.3526 0.4556 -0.0955 0.462 Uiso 1 1 calc R U . . .
C59 C 0.4081(6) 0.4702(8) -0.1037(7) 0.214(9) Uiso 1 1 d . . . . .
H59A H 0.4095 0.4489 -0.0809 0.321 Uiso 1 1 calc R U . . .
H59B H 0.4020 0.4530 -0.1301 0.321 Uiso 1 1 calc R U . . .
H59C H 0.4297 0.4850 -0.0974 0.321 Uiso 1 1 calc R U . . .
C60 C 0.3785(5) 0.5412(7) -0.1429(6) 0.194(9) Uiso 1 1 d . . . . .
H60A H 0.3614 0.5640 -0.1443 0.292 Uiso 1 1 calc R U . . .
H60B H 0.3997 0.5570 -0.1371 0.292 Uiso 1 1 calc R U . . .
H60C H 0.3720 0.5250 -0.1698 0.292 Uiso 1 1 calc R U . . .
C61 C 0.3507(4) 0.5156(5) 0.0791(4) 0.044(3) Uani 1 1 d . . . . .
C62 C 0.3626(3) 0.4861(5) 0.0551(4) 0.057(3) Uani 1 1 d . . . . .
C63 C 0.3420(4) 0.4506(5) 0.0273(4) 0.077(4) Uani 1 1 d . . . . .
H63A H 0.3503 0.4318 0.0109 0.093 Uiso 1 1 calc R U . . .
C64 C 0.3094(4) 0.4453(5) 0.0258(4) 0.069(4) Uani 1 1 d . U . . .
C65 C 0.2965(3) 0.4736(5) 0.0490(4) 0.057(3) Uani 1 1 d . . . . .
H65A H 0.2743 0.4693 0.0470 0.068 Uiso 1 1 calc R U . . .
C66 C 0.3157(4) 0.5082(4) 0.0752(4) 0.042(3) Uani 1 1 d . . . . .
C67 C 0.2876(4) 0.4024(5) -0.0017(5) 0.101(5) Uiso 1 1 d . . . . .
C68 C 0.2528(5) 0.4198(6) -0.0269(6) 0.170(7) Uiso 1 1 d . . . . .
H68A H 0.2540 0.4447 -0.0455 0.256 Uiso 1 1 calc R U . . .
H68B H 0.2394 0.3945 -0.0436 0.256 Uiso 1 1 calc R U . . .
H68C H 0.2427 0.4314 -0.0076 0.256 Uiso 1 1 calc R U . . .
C69 C 0.2994(4) 0.3861(6) -0.0356(6) 0.169(7) Uiso 1 1 d . . . . .
H69A H 0.2997 0.4121 -0.0536 0.253 Uiso 1 1 calc R U . . .
H69B H 0.3218 0.3732 -0.0226 0.253 Uiso 1 1 calc R U . . .
H69C H 0.2842 0.3623 -0.0525 0.253 Uiso 1 1 calc R U . . .
C70 C 0.2865(5) 0.3643(6) 0.0271(6) 0.173(7) Uiso 1 1 d . . . . .
H70A H 0.2787 0.3765 0.0485 0.260 Uiso 1 1 calc R U . . .
H70B H 0.2712 0.3403 0.0109 0.260 Uiso 1 1 calc R U . . .
H70C H 0.3087 0.3512 0.0408 0.260 Uiso 1 1 calc R U . . .
C71 C 0.2936(3) 0.6299(4) 0.0620(4) 0.042(3) Uani 1 1 d . . . . .
C72 C 0.2766(4) 0.5892(4) 0.0656(3) 0.048(3) Uani 1 1 d . . . . .
C73 C 0.2421(4) 0.5833(4) 0.0388(4) 0.056(3) Uani 1 1 d . . . . .
H73A H 0.2313 0.5553 0.0403 0.067 Uiso 1 1 calc R U . . .
C74 C 0.2239(3) 0.6175(5) 0.0105(4) 0.064(4) Uani 1 1 d . . . . .
C75 C 0.2412(3) 0.6580(5) 0.0098(4) 0.065(4) Uani 1 1 d . . . . .
H75A H 0.2297 0.6822 -0.0085 0.078 Uiso 1 1 calc R U . . .
C76 C 0.2755(3) 0.6647(4) 0.0354(4) 0.046(3) Uani 1 1 d . U . . .
C77 C 0.1875(4) 0.6137(5) -0.0204(5) 0.094(4) Uiso 1 1 d . . . . .
C78 C 0.1851(4) 0.6225(6) -0.0647(5) 0.140(6) Uiso 1 1 d . . . . .
H78A H 0.1987 0.5997 -0.0723 0.211 Uiso 1 1 calc R U . . .
H78B H 0.1619 0.6198 -0.0841 0.211 Uiso 1 1 calc R U . . .
H78C H 0.1933 0.6535 -0.0666 0.211 Uiso 1 1 calc R U . . .
C79 C 0.1666(4) 0.6490(6) -0.0111(5) 0.157(7) Uiso 1 1 d . . . . .
H79A H 0.1673 0.6446 0.0175 0.235 Uiso 1 1 calc R U . . .
H79B H 0.1750 0.6798 -0.0137 0.235 Uiso 1 1 calc R U . . .
H79C H 0.1436 0.6460 -0.0311 0.235 Uiso 1 1 calc R U . . .
C80 C 0.1734(4) 0.5663(6) -0.0168(6) 0.169(7) Uiso 1 1 d . . . . .
H80A H 0.1869 0.5423 -0.0228 0.254 Uiso 1 1 calc R U . . .
H80B H 0.1739 0.5621 0.0117 0.254 Uiso 1 1 calc R U . . .
H80C H 0.1505 0.5641 -0.0370 0.254 Uiso 1 1 calc R U . . .
C81 C 0.4714(3) 0.8633(4) 0.1248(3) 0.042(3) Uani 1 1 d . U . . .
C82 C 0.4558(3) 0.8188(4) 0.1102(3) 0.046(3) Uani 1 1 d . . . . .
H82A H 0.4665 0.7965 0.0993 0.056 Uiso 1 1 calc R U . . .
C83 C 0.4238(3) 0.8087(5) 0.1123(3) 0.038(3) Uani 1 1 d . . . . .
C84 C 0.4084(3) 0.8415(6) 0.1287(4) 0.040(3) Uani 1 1 d . . . . .
H84A H 0.3875 0.8351 0.1303 0.048 Uiso 1 1 calc R U . . .
C85 C 0.4245(4) 0.8850(5) 0.1431(3) 0.042(3) Uani 1 1 d . . . . .
C86 C 0.4550(3) 0.8953(4) 0.1405(3) 0.042(3) Uani 1 1 d . . . . .
H86A H 0.4648 0.9246 0.1495 0.050 Uiso 1 1 calc R U . . .
C87 C 0.4069(3) 0.9184(7) 0.1633(4) 0.052(4) Uani 1 1 d . . . . .
C88 C 0.3921(4) 0.9017(4) 0.1897(5) 0.046(3) Uani 1 1 d . . . . .
H88A H 0.3926 0.8694 0.1941 0.055 Uiso 1 1 calc R U . . .
C89 C 0.3763(3) 0.9742(8) 0.2049(5) 0.079(4) Uani 1 1 d . . . . .
H89A H 0.3661 0.9936 0.2189 0.095 Uiso 1 1 calc R U . . .
C90 C 0.3915(4) 0.9932(5) 0.1782(6) 0.091(5) Uani 1 1 d . . . . .
H90A H 0.3915 1.0257 0.1746 0.109 Uiso 1 1 calc R U . . .
C91 C 0.4062(3) 0.9661(9) 0.1575(4) 0.078(4) Uani 1 1 d . . . . .
H91A H 0.4157 0.9795 0.1394 0.094 Uiso 1 1 calc R U . . .
C92 C 0.5063(3) 0.8722(6) 0.1257(4) 0.043(3) Uani 1 1 d . . . . .
C93 C 0.4075(4) 0.7613(5) 0.0985(3) 0.044(3) Uani 1 1 d . . . . .
C94 C 0.5291(4) 0.6723(6) 0.1377(4) 0.048(3) Uani 1 1 d . . . . .
H94A H 0.5163 0.6945 0.1180 0.058 Uiso 1 1 calc R U . . .
C95 C 0.5631(4) 0.6833(6) 0.1648(5) 0.042(3) Uani 1 1 d . . . . .
C96 C 0.5802(3) 0.6498(7) 0.1935(4) 0.045(3) Uani 1 1 d . . . . .
H96A H 0.6020 0.6566 0.2125 0.054 Uiso 1 1 calc R U . . .
C97 C 0.5669(4) 0.6068(6) 0.1958(4) 0.038(3) Uani 1 1 d . . . . .
C98 C 0.5337(4) 0.5958(4) 0.1689(5) 0.041(3) Uani 1 1 d . . . . .
H98A H 0.5245 0.5665 0.1703 0.049 Uiso 1 1 calc R U . . .
C99 C 0.5149(3) 0.6296(6) 0.1402(4) 0.041(3) Uani 1 1 d . . . . .
C100 C 0.5869(3) 0.5735(6) 0.2320(5) 0.048(4) Uani 1 1 d . . . . .
C101 C 0.6060(3) 0.5888(4) 0.2727(6) 0.042(3) Uani 1 1 d . . . . .
H10D H 0.6065 0.6210 0.2780 0.050 Uiso 1 1 calc R U . . .
C102 C 0.5862(3) 0.5255(7) 0.2248(4) 0.052(3) Uani 1 1 d . . . . .
H10E H 0.5740 0.5135 0.1977 0.062 Uiso 1 1 calc R U . . .
C103 C 0.6035(4) 0.4958(5) 0.2576(6) 0.072(4) Uani 1 1 d . . . . .
H10F H 0.6028 0.4634 0.2536 0.086 Uiso 1 1 calc R U . . .
C104 C 0.6218(3) 0.5151(7) 0.2963(5) 0.069(4) Uani 1 1 d . . . . .
H10G H 0.6341 0.4951 0.3186 0.083 Uiso 1 1 calc R U . . .
C105 C 0.3320(3) 0.6849(6) 0.1700(4) 0.067(4) Uani 1 1 d . . . . .
C106 C 0.6656(3) 0.8045(6) 0.2956(5) 0.074(4) Uani 1 1 d . . . . .
C107 C 0.5784(4) 0.7304(5) 0.1630(5) 0.044(3) Uani 1 1 d . . . . .
C108 C 0.4779(3) 0.6200(6) 0.1140(4) 0.050(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.009(8) . ?
Co1 O2 2.032(8) . ?
Co1 O12 2.029(8) . ?
Co1 O21 2.159(9) . ?
Co1 S1 2.503(3) . ?
Co1 Cl1 2.620(3) . ?
Co2 O2 1.990(8) . ?
Co2 O3 2.008(7) . ?
Co2 O19 2.035(9) . ?
Co2 N1 2.120(11) 2_655 ?
Co2 S2 2.501(3) . ?
Co2 Cl1 2.621(3) . ?
Co3 O4 1.983(8) . ?
Co3 O20 2.002(9) . ?
Co3 O14 2.007(9) . ?
Co3 O3 2.050(7) . ?
Co3 S3 2.550(3) . ?
Co3 Cl1 2.722(3) . ?
Co4 O4 1.980(8) . ?
Co4 O11 1.991(8) . ?
Co4 O13 2.019(9) . ?
Co4 O1 2.026(8) . ?
Co4 S4 2.539(3) . ?
Co4 Cl1 2.726(3) . ?
Co5 O5 1.971(8) . ?
Co5 O8 2.014(7) . ?
Co5 O9 2.016(8) . ?
Co5 O17 2.021(8) . ?
Co5 S5 2.517(3) . ?
Co5 Cl2 2.697(3) . ?
Co6 O5 1.992(8) . ?
Co6 O6 2.003(7) . ?
Co6 O10 2.004(9) . ?
Co6 O16 2.005(8) . ?
Co6 S6 2.541(3) . ?
Co7 O6 1.987(8) . ?
Co7 O7 2.003(7) . ?
Co7 O15 2.055(8) . ?
Co7 O22 2.146(8) . ?
Co7 S7 2.513(3) . ?
Co7 Cl2 2.616(3) . ?
Co8 O8 1.986(7) . ?
Co8 O7 2.026(8) . ?
Co8 O18 2.046(9) . ?
Co8 N2 2.110(10) 2_655 ?
Co8 S8 2.505(3) . ?
Co8 Cl2 2.650(3) . ?
S1 C6 1.795(13) . ?
S1 C12 1.807(12) . ?
S2 C22 1.766(12) . ?
S2 C16 1.764(12) . ?
S3 C32 1.766(13) . ?
S3 C26 1.784(13) . ?
S4 C2 1.779(14) . ?
S4 C36 1.780(12) . ?
S5 C42 1.777(12) . ?
S5 C76 1.787(11) . ?
S6 C52 1.784(12) . ?
S6 C46 1.801(12) . ?
S7 C62 1.786(12) . ?
S7 C56 1.795(13) . ?
S8 C66 1.748(11) . ?
S8 C72 1.776(11) . ?
N1 C89 1.302(15) . ?
N1 C88 1.346(13) . ?
N1 Co2 2.120(11) 2_655 ?
N2 C101 1.293(12) . ?
N2 C104 1.347(14) . ?
N2 Co8 2.110(10) 2_655 ?
O1 C1 1.316(13) . ?
O2 C11 1.327(12) . ?
O3 C21 1.328(12) . ?
O4 C31 1.324(13) . ?
O5 C41 1.304(13) . ?
O6 C51 1.326(13) . ?
O7 C61 1.307(13) . ?
O8 C71 1.322(11) . ?
O9 C93 1.250(13) . ?
O10 C93 1.275(13) . ?
O11 C92 1.243(13) . ?
O12 C92 1.259(14) . ?
O13 C107 1.272(13) . ?
O14 C107 1.252(13) . ?
O15 C108 1.251(13) . ?
O16 C108 1.257(13) . ?
O17 C105 1.266(14) . ?
O18 C105 1.274(14) . ?
O19 C106 1.268(14) . ?
O20 C106 1.277(14) . ?
C1 C6 1.358(15) . ?
C1 C2 1.403(16) . ?
C2 C3 1.392(15) . ?
C3 C4 1.366(15) . ?
C4 C5 1.344(15) . ?
C4 C7 1.551(17) . ?
C5 C6 1.396(14) . ?
C7 C8 1.46(2) . ?
C7 C10 1.50(2) . ?
C7 C9 1.517(19) . ?
C11 C16 1.409(14) . ?
C11 C12 1.413(14) . ?
C12 C13 1.348(14) . ?
C13 C14 1.346(15) . ?
C14 C15 1.395(15) . ?
C14 C17 1.577(17) . ?
C15 C16 1.357(14) . ?
C17 C18 1.41(2) . ?
C17 C19 1.461(18) . ?
C17 C20 1.513(19) . ?
C21 C22 1.390(15) . ?
C21 C26 1.414(15) . ?
C22 C23 1.347(15) . ?
C23 C24 1.387(16) . ?
C24 C25 1.368(16) . ?
C24 C27 1.63(2) . ?
C25 C26 1.422(16) . ?
C27 C29 1.45(3) . ?
C27 C30 1.49(3) . ?
C27 C28 1.55(3) . ?
C31 C32 1.391(15) . ?
C31 C36 1.397(15) . ?
C32 C33 1.410(16) . ?
C33 C34 1.389(16) . ?
C34 C35 1.403(16) . ?
C34 C37 1.517(18) . ?
C35 C36 1.369(14) . ?
C37 C40 1.477(19) . ?
C37 C38 1.507(18) . ?
C37 C39 1.51(2) . ?
C41 C42 1.384(14) . ?
C41 C46 1.406(15) . ?
C42 C43 1.384(14) . ?
C43 C44 1.348(15) . ?
C44 C45 1.377(15) . ?
C44 C47 1.517(17) . ?
C45 C46 1.374(15) . ?
C47 C48 1.419(18) . ?
C47 C50 1.43(2) . ?
C47 C49 1.465(19) . ?
C51 C56 1.384(14) . ?
C51 C52 1.423(15) . ?
C52 C53 1.354(14) . ?
C53 C54 1.333(16) . ?
C54 C55 1.378(16) . ?
C54 C57 1.62(2) . ?
C55 C56 1.380(14) . ?
C57 C59 1.48(2) . ?
C57 C60 1.50(2) . ?
C57 C58 1.52(3) . ?
C61 C62 1.385(14) . ?
C61 C66 1.456(14) . ?
C62 C63 1.429(15) . ?
C63 C64 1.376(15) . ?
C64 C65 1.370(14) . ?
C64 C67 1.598(17) . ?
C65 C66 1.366(13) . ?
C67 C70 1.466(19) . ?
C67 C69 1.481(18) . ?
C67 C68 1.487(19) . ?
C71 C76 1.363(13) . ?
C71 C72 1.393(14) . ?
C72 C73 1.417(14) . ?
C73 C74 1.377(14) . ?
C74 C75 1.372(14) . ?
C74 C77 1.512(17) . ?
C75 C76 1.400(14) . ?
C77 C79 1.449(18) . ?
C77 C78 1.479(16) . ?
C77 C80 1.495(19) . ?
C81 C86 1.365(13) . ?
C81 C82 1.429(13) . ?
C81 C92 1.493(15) . ?
C82 C83 1.419(13) . ?
C83 C84 1.366(13) . ?
C83 C93 1.506(15) . ?
C84 C85 1.408(14) . ?
C85 C86 1.367(13) . ?
C85 C87 1.516(16) . ?
C87 C88 1.350(14) . ?
C87 C91 1.369(16) . ?
C89 C90 1.399(16) . ?
C90 C91 1.336(16) . ?
C94 C99 1.371(13) . ?
C94 C95 1.426(14) . ?
C95 C96 1.355(13) . ?
C95 C107 1.500(15) . ?
C96 C97 1.358(13) . ?
C97 C98 1.396(13) . ?
C97 C100 1.525(15) . ?
C98 C99 1.384(13) . ?
C99 C108 1.513(16) . ?
C100 C101 1.377(14) . ?
C100 C102 1.383(13) . ?
C102 C103 1.365(14) . ?
C103 C104 1.359(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 95.4(3) . . ?
O1 Co1 O12 89.8(3) . . ?
O2 Co1 O12 172.0(3) . . ?
O1 Co1 O21 172.1(3) . . ?
O2 Co1 O21 92.0(3) . . ?
O12 Co1 O21 83.1(3) . . ?
O1 Co1 S1 81.3(2) . . ?
O2 Co1 S1 82.7(3) . . ?
O12 Co1 S1 104.2(2) . . ?
O21 Co1 S1 97.0(3) . . ?
O1 Co1 Cl1 84.2(3) . . ?
O2 Co1 Cl1 81.5(3) . . ?
O12 Co1 Cl1 93.0(2) . . ?
O21 Co1 Cl1 99.6(3) . . ?
S1 Co1 Cl1 157.37(12) . . ?
O2 Co2 O3 95.6(3) . . ?
O2 Co2 O19 175.0(3) . . ?
O3 Co2 O19 88.7(3) . . ?
O2 Co2 N1 90.7(4) . 2_655 ?
O3 Co2 N1 173.3(5) . 2_655 ?
O19 Co2 N1 84.9(5) . 2_655 ?
O2 Co2 S2 82.3(2) . . ?
O3 Co2 S2 81.1(2) . . ?
O19 Co2 S2 100.9(3) . . ?
N1 Co2 S2 102.2(4) 2_655 . ?
O2 Co2 Cl1 82.3(2) . . ?
O3 Co2 Cl1 84.8(2) . . ?
O19 Co2 Cl1 95.6(3) . . ?
N1 Co2 Cl1 93.7(4) 2_655 . ?
S2 Co2 Cl1 157.93(11) . . ?
O4 Co3 O20 177.0(3) . . ?
O4 Co3 O14 88.5(3) . . ?
O20 Co3 O14 88.9(3) . . ?
O4 Co3 O3 90.7(3) . . ?
O20 Co3 O3 91.6(3) . . ?
O14 Co3 O3 171.4(3) . . ?
O4 Co3 S3 80.3(2) . . ?
O20 Co3 S3 102.0(3) . . ?
O14 Co3 S3 108.4(2) . . ?
O3 Co3 S3 79.9(2) . . ?
O4 Co3 Cl1 85.4(2) . . ?
O20 Co3 Cl1 93.0(3) . . ?
O14 Co3 Cl1 90.0(2) . . ?
O3 Co3 Cl1 81.4(2) . . ?
S3 Co3 Cl1 156.24(11) . . ?
O4 Co4 O11 176.0(3) . . ?
O4 Co4 O13 87.4(3) . . ?
O11 Co4 O13 89.2(3) . . ?
O4 Co4 O1 91.8(3) . . ?
O11 Co4 O1 91.3(3) . . ?
O13 Co4 O1 172.1(3) . . ?
O4 Co4 S4 81.5(3) . . ?
O11 Co4 S4 101.5(2) . . ?
O13 Co4 S4 107.0(2) . . ?
O1 Co4 S4 80.7(2) . . ?
O4 Co4 Cl1 85.4(3) . . ?
O11 Co4 Cl1 92.6(2) . . ?
O13 Co4 Cl1 90.9(2) . . ?
O1 Co4 Cl1 81.1(2) . . ?
S4 Co4 Cl1 157.12(11) . . ?
O5 Co5 O8 90.9(3) . . ?
O5 Co5 O9 88.5(3) . . ?
O8 Co5 O9 172.7(3) . . ?
O5 Co5 O17 178.8(3) . . ?
O8 Co5 O17 90.2(3) . . ?
O9 Co5 O17 90.3(3) . . ?
O5 Co5 S5 81.2(2) . . ?
O8 Co5 S5 81.1(2) . . ?
O9 Co5 S5 106.0(2) . . ?
O17 Co5 S5 99.2(2) . . ?
O5 Co5 Cl2 86.1(2) . . ?
O8 Co5 Cl2 82.0(2) . . ?
O9 Co5 Cl2 90.7(2) . . ?
O17 Co5 Cl2 93.9(2) . . ?
S5 Co5 Cl2 158.66(11) . . ?
O5 Co6 O6 91.8(3) . . ?
O5 Co6 O10 88.2(3) . . ?
O6 Co6 O10 172.6(3) . . ?
O5 Co6 O16 173.6(3) . . ?
O6 Co6 O16 90.3(3) . . ?
O10 Co6 O16 88.9(3) . . ?
O5 Co6 S6 81.5(2) . . ?
O6 Co6 S6 81.7(2) . . ?
O10 Co6 S6 105.6(2) . . ?
O16 Co6 S6 104.9(2) . . ?
O6 Co7 O7 97.9(3) . . ?
O6 Co7 O15 89.5(3) . . ?
O7 Co7 O15 169.6(3) . . ?
O6 Co7 O22 170.1(3) . . ?
O7 Co7 O22 90.9(3) . . ?
O15 Co7 O22 82.4(3) . . ?
O6 Co7 S7 81.6(2) . . ?
O7 Co7 S7 82.3(3) . . ?
O15 Co7 S7 106.0(2) . . ?
O22 Co7 S7 95.1(3) . . ?
O6 Co7 Cl2 85.1(2) . . ?
O7 Co7 Cl2 82.3(2) . . ?
O15 Co7 Cl2 91.2(2) . . ?
O22 Co7 Cl2 100.7(3) . . ?
S7 Co7 Cl2 158.10(11) . . ?
O8 Co8 O7 96.3(3) . . ?
O8 Co8 O18 87.2(3) . . ?
O7 Co8 O18 175.4(3) . . ?
O8 Co8 N2 170.1(4) . 2_655 ?
O7 Co8 N2 92.3(4) . 2_655 ?
O18 Co8 N2 83.9(4) . 2_655 ?
O8 Co8 S8 81.8(2) . . ?
O7 Co8 S8 82.8(2) . . ?
O18 Co8 S8 100.8(2) . . ?
N2 Co8 S8 104.2(4) 2_655 . ?
O8 Co8 Cl2 83.7(2) . . ?
O7 Co8 Cl2 81.0(2) . . ?
O18 Co8 Cl2 96.4(2) . . ?
N2 Co8 Cl2 92.8(3) 2_655 . ?
S8 Co8 Cl2 156.88(11) . . ?
C6 S1 C12 102.6(5) . . ?
C6 S1 Co1 93.6(6) . . ?
C12 S1 Co1 94.2(6) . . ?
C22 S2 C16 103.0(5) . . ?
C22 S2 Co2 94.4(6) . . ?
C16 S2 Co2 94.3(5) . . ?
C32 S3 C26 102.1(5) . . ?
C32 S3 Co3 94.0(6) . . ?
C26 S3 Co3 94.5(6) . . ?
C2 S4 C36 102.5(5) . . ?
C2 S4 Co4 93.3(6) . . ?
C36 S4 Co4 93.8(6) . . ?
C42 S5 C76 102.9(5) . . ?
C42 S5 Co5 94.5(6) . . ?
C76 S5 Co5 94.0(5) . . ?
C52 S6 C46 103.0(5) . . ?
C52 S6 Co6 94.1(6) . . ?
C46 S6 Co6 93.4(6) . . ?
C62 S7 C56 101.8(5) . . ?
C62 S7 Co7 93.4(6) . . ?
C56 S7 Co7 94.5(6) . . ?
C66 S8 C72 104.5(5) . . ?
C66 S8 Co8 94.5(5) . . ?
C72 S8 Co8 93.0(5) . . ?
Co1 Cl1 Co2 80.33(9) . . ?
Co1 Cl1 Co3 121.23(11) . . ?
Co2 Cl1 Co3 75.24(8) . . ?
Co1 Cl1 Co4 75.32(8) . . ?
Co2 Cl1 Co4 120.56(10) . . ?
Co3 Cl1 Co4 73.03(8) . . ?
Co7 Cl2 Co8 80.37(9) . . ?
Co7 Cl2 Co5 120.29(11) . . ?
Co8 Cl2 Co5 74.96(8) . . ?
C89 N1 C88 119.1(11) . . ?
C89 N1 Co2 121.8(14) . 2_655 ?
C88 N1 Co2 118.9(13) . 2_655 ?
C101 N2 C104 117.0(10) . . ?
C101 N2 Co8 117.4(12) . 2_655 ?
C104 N2 Co8 125.6(12) . 2_655 ?
C1 O1 Co1 120.4(8) . . ?
C1 O1 Co4 123.2(8) . . ?
Co1 O1 Co4 108.2(4) . . ?
C11 O2 Co2 122.4(8) . . ?
C11 O2 Co1 121.8(8) . . ?
Co2 O2 Co1 114.4(4) . . ?
C21 O3 Co2 121.3(9) . . ?
C21 O3 Co3 123.4(9) . . ?
Co2 O3 Co3 107.0(4) . . ?
C31 O4 Co4 124.3(8) . . ?
C31 O4 Co3 125.8(9) . . ?
Co4 O4 Co3 109.7(4) . . ?
C41 O5 Co5 123.7(8) . . ?
C41 O5 Co6 124.5(7) . . ?
Co5 O5 Co6 110.3(4) . . ?
C51 O6 Co7 122.8(8) . . ?
C51 O6 Co6 123.4(8) . . ?
Co7 O6 Co6 110.3(4) . . ?
C61 O7 Co7 121.9(7) . . ?
C61 O7 Co8 122.0(7) . . ?
Co7 O7 Co8 115.0(4) . . ?
C71 O8 Co8 123.1(6) . . ?
C71 O8 Co5 122.3(7) . . ?
Co8 O8 Co5 108.9(4) . . ?
C93 O9 Co5 131.0(8) . . ?
C93 O10 Co6 129.3(8) . . ?
C92 O11 Co4 129.6(8) . . ?
C92 O12 Co1 129.6(7) . . ?
C107 O13 Co4 130.4(8) . . ?
C107 O14 Co3 131.0(8) . . ?
C108 O15 Co7 130.3(8) . . ?
C108 O16 Co6 130.6(8) . . ?
C105 O17 Co5 131.0(8) . . ?
C105 O18 Co8 131.7(8) . . ?
C106 O19 Co2 132.7(9) . . ?
C106 O20 Co3 132.0(9) . . ?
O1 C1 C6 123.5(15) . . ?
O1 C1 C2 119.7(14) . . ?
C6 C1 C2 116.8(12) . . ?
C3 C2 C1 119.3(12) . . ?
C3 C2 S4 120.1(14) . . ?
C1 C2 S4 120.4(12) . . ?
C2 C3 C4 122.8(12) . . ?
C5 C4 C3 117.6(13) . . ?
C5 C4 C7 120.6(16) . . ?
C3 C4 C7 121.8(15) . . ?
C4 C5 C6 121.1(12) . . ?
C1 C6 C5 122.4(12) . . ?
C1 C6 S1 117.8(12) . . ?
C5 C6 S1 119.6(12) . . ?
C8 C7 C10 110.1(16) . . ?
C8 C7 C4 111.7(14) . . ?
C10 C7 C4 111.9(15) . . ?
C8 C7 C9 107.0(15) . . ?
C10 C7 C9 104.5(15) . . ?
C4 C7 C9 111.3(13) . . ?
O2 C11 C16 121.3(13) . . ?
O2 C11 C12 122.0(14) . . ?
C16 C11 C12 116.7(11) . . ?
C13 C12 C11 119.9(11) . . ?
C13 C12 S1 121.5(12) . . ?
C11 C12 S1 118.6(12) . . ?
C14 C13 C12 124.6(12) . . ?
C13 C14 C15 115.6(11) . . ?
C13 C14 C17 124.2(15) . . ?
C15 C14 C17 120.0(14) . . ?
C16 C15 C14 123.2(12) . . ?
C15 C16 C11 119.8(11) . . ?
C15 C16 S2 121.3(12) . . ?
C11 C16 S2 118.9(11) . . ?
C18 C17 C19 111.5(15) . . ?
C18 C17 C20 108.0(15) . . ?
C19 C17 C20 106.6(14) . . ?
C18 C17 C14 112.4(15) . . ?
C19 C17 C14 109.5(12) . . ?
C20 C17 C14 108.6(13) . . ?
O3 C21 C22 121.4(15) . . ?
O3 C21 C26 119.9(15) . . ?
C22 C21 C26 118.7(11) . . ?
C23 C22 C21 120.9(12) . . ?
C23 C22 S2 120.6(14) . . ?
C21 C22 S2 118.5(13) . . ?
C22 C23 C24 120.8(12) . . ?
C25 C24 C23 121.6(12) . . ?
C25 C24 C27 114.2(17) . . ?
C23 C24 C27 124.1(17) . . ?
C24 C25 C26 118.0(13) . . ?
C21 C26 C25 120.0(12) . . ?
C21 C26 S3 119.4(13) . . ?
C25 C26 S3 120.6(14) . . ?
C29 C27 C30 136(2) . . ?
C29 C27 C28 97(2) . . ?
C30 C27 C28 91(2) . . ?
C29 C27 C24 110(2) . . ?
C30 C27 C24 109(2) . . ?
C28 C27 C24 104.9(18) . . ?
O4 C31 C32 119.8(15) . . ?
O4 C31 C36 121.3(15) . . ?
C32 C31 C36 118.9(12) . . ?
C31 C32 C33 119.6(12) . . ?
C31 C32 S3 119.9(13) . . ?
C33 C32 S3 120.2(15) . . ?
C34 C33 C32 120.9(12) . . ?
C33 C34 C35 118.5(11) . . ?
C33 C34 C37 121.2(19) . . ?
C35 C34 C37 120.3(18) . . ?
C36 C35 C34 120.6(12) . . ?
C35 C36 C31 121.4(11) . . ?
C35 C36 S4 119.5(14) . . ?
C31 C36 S4 119.1(13) . . ?
C40 C37 C38 107.6(14) . . ?
C40 C37 C39 102.7(14) . . ?
C38 C37 C39 108.9(14) . . ?
C40 C37 C34 112.0(14) . . ?
C38 C37 C34 111.5(13) . . ?
C39 C37 C34 113.6(15) . . ?
O5 C41 C42 123.1(13) . . ?
O5 C41 C46 121.1(13) . . ?
C42 C41 C46 115.8(12) . . ?
C41 C42 C43 120.6(11) . . ?
C41 C42 S5 117.2(12) . . ?
C43 C42 S5 122.2(14) . . ?
C44 C43 C42 123.8(11) . . ?
C43 C44 C45 116.1(10) . . ?
C43 C44 C47 120.8(16) . . ?
C45 C44 C47 123.1(17) . . ?
C44 C45 C46 122.1(12) . . ?
C45 C46 C41 121.5(11) . . ?
C45 C46 S6 119.5(14) . . ?
C41 C46 S6 118.9(12) . . ?
C48 C47 C50 115.8(16) . . ?
C48 C47 C49 100.5(14) . . ?
C50 C47 C49 104.5(15) . . ?
C48 C47 C44 113.7(14) . . ?
C50 C47 C44 108.4(14) . . ?
C49 C47 C44 113.6(14) . . ?
O6 C51 C56 122.8(13) . . ?
O6 C51 C52 121.1(13) . . ?
C56 C51 C52 116.1(12) . . ?
C53 C52 C51 120.1(11) . . ?
C53 C52 S6 121.0(13) . . ?
C51 C52 S6 118.8(11) . . ?
C54 C53 C52 123.0(13) . . ?
C53 C54 C55 118.9(14) . . ?
C53 C54 C57 126.7(18) . . ?
C55 C54 C57 114.2(18) . . ?
C54 C55 C56 120.1(13) . . ?
C55 C56 C51 121.7(12) . . ?
C55 C56 S7 120.9(12) . . ?
C51 C56 S7 117.4(11) . . ?
C59 C57 C60 113(2) . . ?
C59 C57 C58 103(2) . . ?
C60 C57 C58 111(2) . . ?
C59 C57 C54 112.6(19) . . ?
C60 C57 C54 107.8(19) . . ?
C58 C57 C54 111(2) . . ?
O7 C61 C62 122.9(12) . . ?
O7 C61 C66 120.7(12) . . ?
C62 C61 C66 116.3(12) . . ?
C61 C62 C63 122.6(11) . . ?
C61 C62 S7 119.0(11) . . ?
C63 C62 S7 118.4(12) . . ?
C64 C63 C62 117.7(11) . . ?
C65 C64 C63 121.7(11) . . ?
C65 C64 C67 120.7(13) . . ?
C63 C64 C67 117.5(14) . . ?
C66 C65 C64 121.3(11) . . ?
C65 C66 C61 120.4(10) . . ?
C65 C66 S8 119.9(11) . . ?
C61 C66 S8 119.7(11) . . ?
C70 C67 C69 112.4(14) . . ?
C70 C67 C68 110.5(14) . . ?
C69 C67 C68 102.5(14) . . ?
C70 C67 C64 109.6(13) . . ?
C69 C67 C64 113.3(13) . . ?
C68 C67 C64 108.3(13) . . ?
O8 C71 C76 122.3(12) . . ?
O8 C71 C72 119.3(11) . . ?
C76 C71 C72 118.4(11) . . ?
C71 C72 C73 119.3(10) . . ?
C71 C72 S8 120.5(10) . . ?
C73 C72 S8 120.2(11) . . ?
C74 C73 C72 122.5(11) . . ?
C73 C74 C75 115.9(11) . . ?
C73 C74 C77 126.1(13) . . ?
C75 C74 C77 117.9(12) . . ?
C74 C75 C76 123.0(11) . . ?
C71 C76 C75 120.6(11) . . ?
C71 C76 S5 119.0(10) . . ?
C75 C76 S5 120.4(10) . . ?
C79 C77 C78 106.5(13) . . ?
C79 C77 C80 108.1(14) . . ?
C78 C77 C80 110.8(13) . . ?
C79 C77 C74 110.7(13) . . ?
C78 C77 C74 110.2(12) . . ?
C80 C77 C74 110.3(13) . . ?
C86 C81 C82 119.0(11) . . ?
C86 C81 C92 121.8(12) . . ?
C82 C81 C92 119.1(12) . . ?
C83 C82 C81 119.4(10) . . ?
C84 C83 C82 119.8(11) . . ?
C84 C83 C93 120.0(12) . . ?
C82 C83 C93 120.2(13) . . ?
C83 C84 C85 119.6(11) . . ?
C86 C85 C84 121.0(11) . . ?
C86 C85 C87 122.3(13) . . ?
C84 C85 C87 116.6(13) . . ?
C85 C86 C81 121.2(11) . . ?
C88 C87 C91 116.7(14) . . ?
C88 C87 C85 120.2(16) . . ?
C91 C87 C85 123.1(16) . . ?
N1 C88 C87 124.5(12) . . ?
N1 C89 C90 118.6(12) . . ?
C91 C90 C89 121.9(13) . . ?
C90 C91 C87 119.2(14) . . ?
O11 C92 O12 127.7(11) . . ?
O11 C92 C81 116.2(13) . . ?
O12 C92 C81 116.1(12) . . ?
O9 C93 O10 127.8(11) . . ?
O9 C93 C83 116.6(13) . . ?
O10 C93 C83 115.6(13) . . ?
C99 C94 C95 121.2(11) . . ?
C96 C95 C94 116.5(11) . . ?
C96 C95 C107 122.0(15) . . ?
C94 C95 C107 121.4(16) . . ?
C95 C96 C97 123.2(11) . . ?
C96 C97 C98 120.3(11) . . ?
C96 C97 C100 119.0(15) . . ?
C98 C97 C100 120.2(15) . . ?
C99 C98 C97 118.4(11) . . ?
C94 C99 C98 120.3(11) . . ?
C94 C99 C108 120.5(15) . . ?
C98 C99 C108 119.0(16) . . ?
C101 C100 C102 116.8(12) . . ?
C101 C100 C97 122.9(15) . . ?
C102 C100 C97 120.3(16) . . ?
N2 C101 C100 124.8(11) . . ?
C103 C102 C100 120.0(11) . . ?
C104 C103 C102 117.8(12) . . ?
N2 C104 C103 123.7(12) . . ?
O17 C105 O18 125.4(12) . . ?
O19 C106 O20 124.0(14) . . ?
O14 C107 O13 126.8(12) . . ?
O14 C107 C95 117.3(13) . . ?
O13 C107 C95 115.9(13) . . ?
O15 C108 O16 126.8(12) . . ?
O15 C108 C99 117.7(13) . . ?
O16 C108 C99 115.4(13) . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.069

# start Validation Reply Form
_vrf_THETM01_117_0m_a_sq_d       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: It is due to disorder of the solvents
which could not be  defined from the DF maps.
;

_vrf_PLAT201_117_0m_a_sq_d       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         32 Report
RESPONSE: The butyl groups are refined isotropically.
;

_vrf_PLAT222_117_0m_a_sq_d       
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: It is due to disorder of butyl groups.
;

_vrf_PLAT602_117_0m_a_sq_d       
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: They can be assigned the cage cavities and 
the interstices among the cages.
;

_vrf_PLAT049_117_0m_a_sq_d       
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9091 Check 
RESPONSE: It is due to the porous structure.
;

_vrf_PLAT220_117_0m_a_sq_d       
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        8.5 Ratio 
RESPONSE: It is due to disorder.
;

_vrf_PLAT242_117_0m_a_sq_d       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check 
RESPONSE: It is due to disorder of butyl group.
;

_vrf_PLAT341_117_0m_a_sq_d       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02256 Ang.  
RESPONSE: It is due to disorder.
;

# end Validation Reply Form



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_118
_database_code_depnum_ccdc_archive 'CCDC 1445473'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            '{Co16 Cl4 [C40H44S4O4]4 [C13H7NO4]8}'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H232 Cl4 Co16 N8 O48 S16'
# Unidentified solvents are not included in the calculation.
_chemical_formula_weight         5882.20

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   30.1630(3)
_cell_length_b                   30.1630(3)
_cell_length_c                   21.6122(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19662.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9726
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      44.38

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             6024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.578
_shelx_estimated_absorpt_T_min   0.482
_shelx_estimated_absorpt_T_max   0.559
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            164962
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         44.487
_diffrn_reflns_theta_full        44.487
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4033
_reflns_number_gt                3702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1998P)²+169.0547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4033
_refine_ls_number_parameters     343
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.1102
_refine_ls_wR_factor_ref         0.3110
_refine_ls_wR_factor_gt          0.3034
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.67938(11) 0.67861(11) 0.10559(8) 0.0573(8) Uani 1 1 d . . . . .
Co2 Co 0.62500(16) 0.73212(15) 0.0000 0.0640(14) Uani 1 2 d S T P . .
Co3 Co 0.73191(14) 0.62455(14) 0.0000 0.0556(13) Uani 1 2 d S T P . .
Cl1 Cl 0.6487(2) 0.6474(2) 0.0000 0.0597(13) Uani 1 2 d S T P . .
S1 S 0.72607(19) 0.72377(19) 0.17872(15) 0.0740(12) Uani 1 1 d . U . . .
S2 S 0.6341(4) 0.8171(3) 0.0000 0.109(3) Uani 1 2 d S T P . .
S3 S 0.8160(2) 0.6328(3) 0.0000 0.068(2) Uani 1 2 d S T P . .
O1 O 0.7388(5) 0.6683(5) 0.0654(5) 0.090(5) Uani 1 1 d . . . . .
O2 O 0.6730(3) 0.7378(4) 0.0641(5) 0.050(3) Uani 1 1 d . U . . .
O3 O 0.7224(4) 0.5759(4) 0.0664(6) 0.064(3) Uani 1 1 d . U . . .
O4 O 0.6857(4) 0.6156(4) 0.1400(5) 0.063(3) Uani 1 1 d . . . . .
O5 O 0.7207(4) 0.4178(3) 0.0673(6) 0.057(3) Uani 1 1 d . U . . .
O6 O 0.6829(4) 0.3819(4) 0.1423(6) 0.067(3) Uani 1 1 d . U . . .
C1 C 0.7775(7) 0.6802(6) 0.0888(9) 0.073(6) Uani 1 1 d . U . . .
C2 C 0.8143(8) 0.6673(6) 0.0637(10) 0.089(6) Uani 1 1 d . U . . .
C3 C 0.8556(6) 0.6842(6) 0.0950(9) 0.078(6) Uani 1 1 d . U . . .
H3 H 0.8839 0.6752 0.0805 0.093 Uiso 1 1 calc R U . . .
C4 C 0.8524(8) 0.7130(8) 0.1453(13) 0.120(8) Uani 1 1 d . U . . .
C5 C 0.8130(7) 0.7242(7) 0.1726(11) 0.094(7) Uani 1 1 d . U . . .
H5 H 0.8113 0.7410 0.2097 0.112 Uiso 1 1 calc R U . . .
C6 C 0.7739(6) 0.7081(6) 0.1400(10) 0.072(5) Uani 1 1 d . U . . .
C7 C 0.6839(5) 0.7731(5) 0.0907(8) 0.049(5) Uani 1 1 d . U . . .
C8 C 0.7080(6) 0.7776(7) 0.1455(9) 0.081(5) Uani 1 1 d . U . . .
C9 C 0.7122(6) 0.8213(7) 0.1746(10) 0.090(6) Uani 1 1 d . U . . .
H9 H 0.7291 0.8226 0.2117 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6952(6) 0.8586(5) 0.1550(9) 0.069(5) Uani 1 1 d D U . . .
C11 C 0.6679(8) 0.8577(8) 0.0996(12) 0.118(8) Uani 1 1 d . U . . .
H11 H 0.6509 0.8825 0.0866 0.142 Uiso 1 1 calc R U . . .
C12 C 0.6684(6) 0.8172(7) 0.0664(10) 0.075(6) Uani 1 1 d . U . . .
C13 C 0.7020(6) 0.5792(7) 0.1189(10) 0.067(6) Uani 1 1 d . U . . .
C14 C 0.6923(6) 0.5371(6) 0.1481(9) 0.059(5) Uani 1 1 d . U . . .
C15 C 0.6722(7) 0.5382(8) 0.2017(12) 0.090(6) Uani 1 1 d . U . . .
H15 H 0.6660 0.5664 0.2191 0.107 Uiso 1 1 calc R U . . .
C16 C 0.6590(5) 0.5001(9) 0.2361(6) 0.094(5) Uani 1 1 d D U . . .
C17 C 0.6674(6) 0.4594(6) 0.2097(8) 0.055(5) Uani 1 1 d . U . . .
H17 H 0.6600 0.4327 0.2307 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6875(5) 0.4580(5) 0.1498(8) 0.046(4) Uani 1 1 d . U . . .
C19 C 0.6999(4) 0.4974(7) 0.1203(6) 0.052(3) Uani 1 1 d . U . . .
H19 H 0.7136 0.4964 0.0807 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9034(9) 0.7044(9) 0.1855(14) 0.134(10) Uiso 1 1 d D . . . .
C27 C 0.8995(10) 0.7348(11) 0.2395(18) 0.169(13) Uiso 1 1 d . . . . .
C28A C 0.9300(15) 0.7414(14) 0.154(2) 0.146(14) Uiso 0.57(3) 1 d D . P . .
C28B C 0.9428(16) 0.681(2) 0.156(3) 0.146(14) Uiso 0.43(3) 1 d D . P . .
C29 C 0.9197(13) 0.6519(14) 0.203(2) 0.214(17) Uiso 1 1 d . . . . .
C30 C 0.7172(10) 0.9010(8) 0.1845(12) 0.188(15) Uiso 1 1 d D . . . .
C31 C 0.6718(10) 0.9245(9) 0.1924(17) 0.154(11) Uiso 1 1 d D . . . .
C32 C 0.7276(9) 0.8898(9) 0.2542(13) 0.140(10) Uiso 1 1 d D . . . .
C33A C 0.7296(12) 0.9355(10) 0.1353(14) 0.085(9) Uiso 0.62(3) 1 d D . P . .
C33B C 0.7576(14) 0.9179(17) 0.147(2) 0.085(9) Uiso 0.38(3) 1 d D . P . .
C25 C 0.6968(5) 0.4154(6) 0.1150(8) 0.043(5) Uani 1 1 d . U . . .
C20 C 0.6407(15) 0.4975(14) 0.3023(11) 0.217(10) Uani 0.57(2) 1 d DG . P A 1
C21 C 0.6224(17) 0.5348(12) 0.3301(14) 0.217(10) Uani 0.57(2) 1 d G . P A 1
N1 N 0.6052(16) 0.5320(12) 0.3896(14) 0.217(10) Uani 0.57(2) 1 d G . P A 1
C22 C 0.6063(14) 0.4920(13) 0.4214(10) 0.217(10) Uani 0.57(2) 1 d G . P A 1
C23 C 0.6247(18) 0.4547(11) 0.3936(15) 0.217(10) Uani 0.57(2) 1 d G . P A 1
C24 C 0.6419(18) 0.4575(12) 0.3340(16) 0.217(10) Uani 0.57(2) 1 d G . P A 1
C34 C 0.6329(18) 0.5020(18) 0.2971(17) 0.217(10) Uani 0.43(2) 1 d DG . P A 2
C35 C 0.5910(19) 0.5209(15) 0.3013(17) 0.217(10) Uani 0.43(2) 1 d G . P A 2
N2 N 0.5658(16) 0.5152(16) 0.355(2) 0.217(10) Uani 0.43(2) 1 d G . P A 2
C36 C 0.5825(19) 0.4905(16) 0.4037(17) 0.217(10) Uani 0.43(2) 1 d G . P A 2
C37 C 0.624(2) 0.4716(17) 0.3995(17) 0.217(10) Uani 0.43(2) 1 d G . P A 2
C38 C 0.6497(16) 0.4774(19) 0.346(2) 0.217(10) Uani 0.43(2) 1 d G . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.007(11) . ?
Co1 O1 2.014(14) . ?
Co1 O4 2.049(12) . ?
Co1 O6 2.017(12) 3_655 ?
Co1 S1 2.517(4) . ?
Co1 Cl1 2.637(3) . ?
Co2 O5 1.975(12) 12_655 ?
Co2 O5 1.975(12) 3_655 ?
Co2 O2 2.012(11) . ?
Co2 O2 2.012(11) 10 ?
Co2 S2 2.577(10) . ?
Co2 Cl1 2.655(8) . ?
Co3 O1 1.946(13) 10 ?
Co3 O1 1.946(13) . ?
Co3 O3 2.074(12) . ?
Co3 O3 2.074(12) 10 ?
Co3 S3 2.549(8) . ?
Co3 Cl1 2.603(9) . ?
Cl1 Co1 2.637(3) 10 ?
S1 C6 1.73(2) . ?
S1 C8 1.86(2) . ?
S2 C12 1.77(2) . ?
S2 C12 1.77(2) 10 ?
S3 C2 1.73(3) 10 ?
S3 C2 1.73(3) . ?
O1 C1 1.32(2) . ?
O2 C7 1.253(18) . ?
O3 C13 1.29(2) . ?
O4 C13 1.29(2) . ?
O5 C25 1.259(18) . ?
O5 Co2 1.975(12) 11_565 ?
O6 C25 1.242(18) . ?
O6 Co1 2.017(12) 4_565 ?
C1 C2 1.30(3) . ?
C1 C6 1.40(3) . ?
C2 C3 1.51(3) . ?
C3 C4 1.39(3) . ?
C4 C5 1.37(3) . ?
C4 C26 1.79(4) . ?
C5 C6 1.46(3) . ?
C7 C8 1.40(3) . ?
C7 C12 1.50(2) . ?
C8 C9 1.47(3) . ?
C9 C10 1.31(2) . ?
C10 C11 1.45(3) . ?
C10 C30 1.575(18) . ?
C11 C12 1.42(3) . ?
C13 C14 1.45(3) . ?
C14 C15 1.31(3) . ?
C14 C19 1.36(2) . ?
C15 C16 1.43(3) . ?
C16 C17 1.38(3) . ?
C16 C34 1.537(18) . ?
C16 C20 1.534(16) . ?
C17 C18 1.43(2) . ?
C18 C19 1.40(2) . ?
C18 C25 1.52(2) . ?
C26 C27 1.49(4) . ?
C26 C28A 1.53(2) . ?
C26 C28B 1.52(2) . ?
C26 C29 1.70(5) . ?
C30 C33A 1.533(19) . ?
C30 C33B 1.55(2) . ?
C30 C31 1.551(19) . ?
C30 C32 1.578(19) . ?
C20 C21 1.3900 . ?
C20 C24 1.3900 . ?
C21 N1 1.3900 . ?
N1 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C34 C35 1.3900 . ?
C34 C38 1.3900 . ?
C35 N2 1.3900 . ?
N2 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 91.7(4) . . ?
O2 Co1 O4 174.7(4) . . ?
O1 Co1 O4 86.0(6) . . ?
O2 Co1 O6 91.8(5) . 3_655 ?
O1 Co1 O6 174.2(5) . 3_655 ?
O4 Co1 O6 90.1(3) . 3_655 ?
O2 Co1 S1 81.5(3) . . ?
O1 Co1 S1 81.7(4) . . ?
O4 Co1 S1 102.8(3) . . ?
O6 Co1 S1 103.4(4) 3_655 . ?
O2 Co1 Cl1 84.2(4) . . ?
O1 Co1 Cl1 83.4(4) . . ?
O4 Co1 Cl1 90.9(3) . . ?
O6 Co1 Cl1 92.4(4) 3_655 . ?
S1 Co1 Cl1 158.94(14) . . ?
O5 Co2 O5 94.9(7) 12_655 3_655 ?
O5 Co2 O2 173.0(5) 12_655 . ?
O5 Co2 O2 88.8(4) 3_655 . ?
O5 Co2 O2 88.8(4) 12_655 10 ?
O5 Co2 O2 173.0(5) 3_655 10 ?
O2 Co2 O2 87.0(6) . 10 ?
O5 Co2 S2 104.1(4) 12_655 . ?
O5 Co2 S2 104.1(4) 3_655 . ?
O2 Co2 S2 80.7(4) . . ?
O2 Co2 S2 80.7(4) 10 . ?
O5 Co2 Cl1 90.4(4) 12_655 . ?
O5 Co2 Cl1 90.4(4) 3_655 . ?
O2 Co2 Cl1 83.6(4) . . ?
O2 Co2 Cl1 83.6(4) 10 . ?
S2 Co2 Cl1 158.3(4) . . ?
O1 Co3 O1 93.2(8) 10 . ?
O1 Co3 O3 176.8(5) 10 . ?
O1 Co3 O3 89.6(5) . . ?
O1 Co3 O3 89.6(5) 10 10 ?
O1 Co3 O3 176.8(5) . 10 ?
O3 Co3 O3 87.6(7) . 10 ?
O1 Co3 S3 80.1(4) 10 . ?
O1 Co3 S3 80.1(4) . . ?
O3 Co3 S3 102.0(4) . . ?
O3 Co3 S3 102.0(4) 10 . ?
O1 Co3 Cl1 85.6(5) 10 . ?
O1 Co3 Cl1 85.6(5) . . ?
O3 Co3 Cl1 93.1(4) . . ?
O3 Co3 Cl1 93.1(4) 10 . ?
S3 Co3 Cl1 159.1(3) . . ?
Co3 Cl1 Co1 75.88(18) . 10 ?
Co3 Cl1 Co1 75.88(18) . . ?
Co1 Cl1 Co1 119.87(17) 10 . ?
Co3 Cl1 Co2 120.94(18) . . ?
Co1 Cl1 Co2 75.53(17) 10 . ?
Co1 Cl1 Co2 75.53(17) . . ?
C6 S1 C8 107.2(6) . . ?
C6 S1 Co1 90.9(7) . . ?
C8 S1 Co1 93.8(6) . . ?
C12 S2 C12 108.5(13) . 10 ?
C12 S2 Co2 93.7(7) . . ?
C12 S2 Co2 93.7(7) 10 . ?
C2 S3 C2 105.9(12) 10 . ?
C2 S3 Co3 91.7(8) 10 . ?
C2 S3 Co3 91.7(8) . . ?
C1 O1 Co3 123.7(14) . . ?
C1 O1 Co1 125.4(13) . . ?
Co3 O1 Co1 108.8(6) . . ?
C7 O2 Co1 121.8(11) . . ?
C7 O2 Co2 125.2(11) . . ?
Co1 O2 Co2 107.5(5) . . ?
C13 O3 Co3 128.1(12) . . ?
C13 O4 Co1 134.3(12) . . ?
C25 O5 Co2 131.7(11) . 11_565 ?
C25 O6 Co1 125.4(12) . 4_565 ?
C2 C1 O1 121(2) . . ?
C2 C1 C6 125(2) . . ?
O1 C1 C6 113.4(19) . . ?
C1 C2 C3 115(2) . . ?
C1 C2 S3 122.8(19) . . ?
C3 C2 S3 122.5(17) . . ?
C4 C3 C2 120(2) . . ?
C5 C4 C3 123(2) . . ?
C5 C4 C26 125(2) . . ?
C3 C4 C26 103.2(19) . . ?
C4 C5 C6 114(2) . . ?
C1 C6 C5 121.5(19) . . ?
C1 C6 S1 127.7(16) . . ?
C5 C6 S1 110.5(17) . . ?
O2 C7 C8 127.3(17) . . ?
O2 C7 C12 120.7(16) . . ?
C8 C7 C12 111.9(17) . . ?
C7 C8 C9 120(2) . . ?
C7 C8 S1 113.4(13) . . ?
C9 C8 S1 126.5(16) . . ?
C10 C9 C8 127(2) . . ?
C9 C10 C11 118.2(18) . . ?
C9 C10 C30 113.8(18) . . ?
C11 C10 C30 125.9(19) . . ?
C10 C11 C12 115(2) . . ?
C11 C12 C7 126(2) . . ?
C11 C12 S2 114.0(17) . . ?
C7 C12 S2 117.5(15) . . ?
O4 C13 O3 124.0(18) . . ?
O4 C13 C14 121.2(18) . . ?
O3 C13 C14 114.1(17) . . ?
C15 C14 C19 119.5(19) . . ?
C15 C14 C13 117.3(19) . . ?
C19 C14 C13 123.1(17) . . ?
C14 C15 C16 125(2) . . ?
C17 C16 C15 116.7(13) . . ?
C17 C16 C34 119(3) . . ?
C15 C16 C34 124(3) . . ?
C17 C16 C20 114(2) . . ?
C15 C16 C20 129(3) . . ?
C16 C17 C18 118.6(16) . . ?
C17 C18 C19 120.2(14) . . ?
C17 C18 C25 123.5(15) . . ?
C19 C18 C25 116.4(15) . . ?
C14 C19 C18 120.0(11) . . ?
C27 C26 C28A 86(3) . . ?
C27 C26 C28B 133(3) . . ?
C28A C26 C28B 75(3) . . ?
C27 C26 C29 115(3) . . ?
C28A C26 C29 129(3) . . ?
C28B C26 C29 55(3) . . ?
C27 C26 C4 103(2) . . ?
C28A C26 C4 97(3) . . ?
C28B C26 C4 123(3) . . ?
C29 C26 C4 119(2) . . ?
C33A C30 C33B 39(2) . . ?
C33A C30 C31 89(2) . . ?
C33B C30 C31 127(3) . . ?
C33A C30 C10 112(2) . . ?
C33B C30 C10 113(3) . . ?
C31 C30 C10 92.5(18) . . ?
C33A C30 C32 139(2) . . ?
C33B C30 C32 114(3) . . ?
C31 C30 C32 100(2) . . ?
C10 C30 C32 107(2) . . ?
O5 C25 O6 129.0(16) . . ?
O5 C25 C18 117.5(14) . . ?
O6 C25 C18 113.0(15) . . ?
C21 C20 C24 120.0 . . ?
C21 C20 C16 120(3) . . ?
C24 C20 C16 120(3) . . ?
N1 C21 C20 120.0 . . ?
C21 N1 C22 120.0 . . ?
C23 C22 N1 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C20 120.0 . . ?
C35 C34 C38 120.0 . . ?
C35 C34 C16 123(4) . . ?
C38 C34 C16 117(4) . . ?
N2 C35 C34 120.0 . . ?
C35 N2 C36 120.0 . . ?
N2 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C34 120.0 . . ?

_refine_diff_density_max         1.880
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.125

# start Validation Reply Form


_vrf_THETM01_118                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: It is due to disorder of the solvents
which could not be  defined from the DF maps.
;


_vrf_PLAT602_118                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: They can be assigned the cage cavities and 
the interstices among the cages.
;

_vrf_PLAT043_118                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     177.39 Check 
RESPONSE: The unidentified  H atoms of the butyl groups are included 
to calculate the molecular weight.
;

_vrf_PLAT049_118                 
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9636 Check 
RESPONSE: It is due to the porous structure.
;

_vrf_PLAT201_118                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: Some butyl groups are refined isotropically.
;

_vrf_PLAT241_118                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C30 Check 
RESPONSE: It is due to disorder.
;

_vrf_PLAT242_118                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: It is due to disorder.
;

_vrf_PLAT327_118                 
;
PROBLEM: Possible Missing H on sp3? Carbon ..............        C26 Check 
RESPONSE: Atom C26 is connected to three methyl groups and
a benzene ring.
;

_vrf_PLAT341_118                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0312 Ang.  
RESPONSE: It is due to disorder.
;

# end Validation Reply Form


