# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_FO6443
_database_code_depnum_ccdc_archive 'CCDC 1986221'
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H130 Co2 N8 Na2 O14 S4'
_chemical_formula_sum            'C94 H130 Co2 N8 Na2 O14 S4'
_chemical_formula_weight         1888.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2513(3)
_cell_length_b                   15.5659(4)
_cell_length_c                   29.1361(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.708(1)
_cell_angle_gamma                90
_cell_volume                     5013.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    24143
_cell_measurement_theta_min      1.933
_cell_measurement_theta_max      27.476

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24143
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             10918
_reflns_number_gt                9650
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0333P)²+7.5544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10918
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_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 0.47900(3) 0.52659(2) 0.63193(2) 0.01712(9) Uani 1 1 d . . . . .
S1 S 0.65332(5) 0.41932(4) 0.58790(2) 0.01703(13) Uani 1 1 d . . . . .
S2 S 0.52346(6) 0.72184(4) 0.61237(2) 0.01764(13) Uani 1 1 d . . . . .
Na1 Na 0.54584(10) 0.59514(6) 0.51576(3) 0.0221(2) Uani 1 1 d . . . . .
O1 O 0.66167(16) 0.50794(11) 0.57374(6) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.59678(16) 0.36167(11) 0.55152(6) 0.0225(4) Uani 1 1 d . . . . .
O3 O 0.46790(17) 0.68578(11) 0.56786(6) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.64672(17) 0.75052(11) 0.61603(7) 0.0239(4) Uani 1 1 d . . . . .
O5 O 0.30841(16) 0.50559(11) 0.60496(6) 0.0224(4) Uani 1 1 d . . . . .
O6 O 0.39149(17) 0.49849(12) 0.54179(6) 0.0240(4) Uani 1 1 d . . . . .
O7 O 0.7128(2) 0.69449(14) 0.52857(8) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.58055(18) 0.42339(13) 0.63061(7) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.5479(2) 0.44477(14) 0.72802(7) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.52627(19) 0.51228(13) 0.70305(7) 0.0177(4) Uani 1 1 d . . . . .
N4 N 0.51586(19) 0.64841(13) 0.65038(7) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.5695(2) 0.35260(15) 0.65903(9) 0.0182(5) Uani 1 1 d . . . . .
C2 C 0.5832(2) 0.26680(16) 0.64530(9) 0.0222(5) Uani 1 1 d . . . . .
H2A H 0.602100 0.255451 0.615433 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5696(2) 0.19883(16) 0.67452(10) 0.0259(6) Uani 1 1 d . . . . .
H3A H 0.579235 0.141781 0.664217 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5423(3) 0.21202(17) 0.71850(10) 0.0276(6) Uani 1 1 d . . . . .
H4A H 0.530128 0.164788 0.737763 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5332(3) 0.29509(17) 0.73355(10) 0.0251(6) Uani 1 1 d . . . . .
H5A H 0.518664 0.304982 0.764202 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5449(2) 0.36578(16) 0.70462(9) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.5555(2) 0.59062(16) 0.72733(9) 0.0187(5) Uani 1 1 d . . . . .
C8 C 0.5904(2) 0.59638(17) 0.77579(9) 0.0221(5) Uani 1 1 d . . . . .
H8A H 0.589721 0.546706 0.794686 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6258(2) 0.67436(18) 0.79604(9) 0.0256(6) Uani 1 1 d . . . . .
H9A H 0.647909 0.679286 0.829025 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6289(2) 0.74627(17) 0.76755(10) 0.0252(5) Uani 1 1 d . . . . .
H10A H 0.654487 0.799890 0.781552 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5956(2) 0.74131(17) 0.71958(9) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.598994 0.791082 0.701000 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5567(2) 0.66280(16) 0.69823(9) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.4332(2) 0.81147(15) 0.62477(8) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.3199(2) 0.79514(16) 0.63762(9) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.2606(2) 0.86401(17) 0.65433(10) 0.0251(6) Uani 1 1 d . . . . .
H15A H 0.186338 0.853679 0.664424 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3065(3) 0.94708(17) 0.65670(10) 0.0257(6) Uani 1 1 d . . . . .
C17 C 0.4116(3) 0.96179(16) 0.64022(10) 0.0252(6) Uani 1 1 d . . . . .
H17A H 0.440720 1.019062 0.640179 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4776(2) 0.89641(16) 0.62350(9) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.2533(2) 0.70926(16) 0.63172(9) 0.0214(5) Uani 1 1 d . . . . .
H19A H 0.297940 0.669936 0.613729 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2468(3) 0.66629(18) 0.67848(9) 0.0255(6) Uani 1 1 d . . . . .
H20A H 0.328103 0.663156 0.697598 0.038 Uiso 1 1 calc R U . . .
H20B H 0.213844 0.608155 0.672851 0.038 Uiso 1 1 calc R U . . .
H20C H 0.194229 0.700049 0.694922 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1249(3) 0.72085(19) 0.60386(10) 0.0283(6) Uani 1 1 d . . . . .
H21A H 0.127671 0.754891 0.575779 0.042 Uiso 1 1 calc R U . . .
H21B H 0.075281 0.750658 0.623173 0.042 Uiso 1 1 calc R U . . .
H21C H 0.089542 0.664436 0.594773 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2378(3) 1.02122(18) 0.67407(11) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.288500 1.074019 0.674121 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2200(3) 1.0065(2) 0.72401(11) 0.0421(8) Uani 1 1 d . . . . .
H23A H 0.298890 0.998471 0.744403 0.063 Uiso 1 1 calc R U . . .
H23B H 0.170239 0.955208 0.725185 0.063 Uiso 1 1 calc R U . . .
H23C H 0.179438 1.056497 0.734591 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1187(3) 1.0377(2) 0.64121(12) 0.0416(8) Uani 1 1 d . . . . .
H24A H 0.133713 1.047152 0.609520 0.062 Uiso 1 1 calc R U . . .
H24B H 0.080010 1.088710 0.651588 0.062 Uiso 1 1 calc R U . . .
H24C H 0.065476 0.987897 0.641290 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5877(3) 0.92481(17) 0.60321(10) 0.0261(6) Uani 1 1 d . . . . .
H25A H 0.611689 0.875510 0.584882 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6955(3) 0.9459(2) 0.64172(12) 0.0360(7) Uani 1 1 d . . . . .
H26A H 0.720792 0.894097 0.660034 0.054 Uiso 1 1 calc R U . . .
H26B H 0.672222 0.990373 0.662174 0.054 Uiso 1 1 calc R U . . .
H26C H 0.762689 0.966896 0.627663 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5569(3) 1.00091(19) 0.56949(11) 0.0363(7) Uani 1 1 d . . . . .
H27A H 0.624109 1.011100 0.553081 0.054 Uiso 1 1 calc R U . . .
H27B H 0.543368 1.052419 0.587176 0.054 Uiso 1 1 calc R U . . .
H27C H 0.483481 0.987747 0.546730 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8043(2) 0.38503(15) 0.61121(8) 0.0175(5) Uani 1 1 d . . . . .
C29 C 0.8729(2) 0.43922(16) 0.64519(9) 0.0195(5) Uani 1 1 d . . . . .
C30 C 0.9945(2) 0.41977(17) 0.66050(9) 0.0217(5) Uani 1 1 d . . . . .
H30A H 1.041521 0.456331 0.682945 0.026 Uiso 1 1 calc R U . . .
C31 C 1.0500(2) 0.34939(17) 0.64441(9) 0.0218(5) Uani 1 1 d . . . . .
C32 C 0.9795(2) 0.29627(17) 0.61206(9) 0.0227(5) Uani 1 1 d . . . . .
H32A H 1.016392 0.247142 0.601353 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8574(2) 0.31114(15) 0.59442(8) 0.0190(5) Uani 1 1 d . . . . .
C34 C 0.8264(2) 0.51870(16) 0.66779(10) 0.0222(5) Uani 1 1 d . . . . .
H34A H 0.737707 0.523930 0.655269 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8431(3) 0.50741(18) 0.72078(10) 0.0269(6) Uani 1 1 d . . . . .
H35A H 0.800819 0.455424 0.727853 0.040 Uiso 1 1 calc R U . . .
H35B H 0.809813 0.557434 0.734426 0.040 Uiso 1 1 calc R U . . .
H35C H 0.929513 0.502137 0.733999 0.040 Uiso 1 1 calc R U . . .
C36 C 0.8876(3) 0.60081(18) 0.65464(11) 0.0315(6) Uani 1 1 d . . . . .
H36A H 0.852033 0.650855 0.667382 0.047 Uiso 1 1 calc R U . . .
H36B H 0.875567 0.605665 0.620549 0.047 Uiso 1 1 calc R U . . .
H36C H 0.974430 0.598371 0.667574 0.047 Uiso 1 1 calc R U . . .
C37 C 1.1820(2) 0.33070(18) 0.66474(10) 0.0245(5) Uani 1 1 d . . . . .
H37A H 1.223910 0.387080 0.671984 0.029 Uiso 1 1 calc R U . . .
C38 C 1.1900(3) 0.2818(2) 0.71089(10) 0.0347(7) Uani 1 1 d . . . . .
H38A H 1.153148 0.316224 0.732682 0.052 Uiso 1 1 calc R U . . .
H38B H 1.275066 0.270831 0.724437 0.052 Uiso 1 1 calc R U . . .
H38C H 1.146909 0.226998 0.705050 0.052 Uiso 1 1 calc R U . . .
C39 C 1.2478(3) 0.2824(2) 0.63174(11) 0.0311(6) Uani 1 1 d . . . . .
H39A H 1.242977 0.315169 0.602733 0.047 Uiso 1 1 calc R U . . .
H39B H 1.210008 0.226007 0.624686 0.047 Uiso 1 1 calc R U . . .
H39C H 1.332760 0.274785 0.646469 0.047 Uiso 1 1 calc R U . . .
C40 C 0.7941(2) 0.24963(16) 0.55657(9) 0.0225(5) Uani 1 1 d . . . . .
H40A H 0.706457 0.247627 0.558697 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8432(3) 0.15734(19) 0.56152(12) 0.0374(7) Uani 1 1 d . . . . .
H41A H 0.844360 0.136932 0.593418 0.056 Uiso 1 1 calc R U . . .
H41B H 0.925498 0.156307 0.554946 0.056 Uiso 1 1 calc R U . . .
H41C H 0.791031 0.119908 0.539345 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8037(3) 0.2852(2) 0.50845(10) 0.0359(7) Uani 1 1 d . . . . .
H42A H 0.768034 0.342822 0.504799 0.054 Uiso 1 1 calc R U . . .
H42B H 0.760289 0.247304 0.484140 0.054 Uiso 1 1 calc R U . . .
H42C H 0.889040 0.288369 0.505581 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3012(2) 0.49401(15) 0.56079(9) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.1773(3) 0.47566(19) 0.53291(10) 0.0307(6) Uani 1 1 d . . . . .
H44A H 0.184970 0.450498 0.502759 0.046 Uiso 1 1 calc R U . . .
H44B H 0.131161 0.529284 0.527679 0.046 Uiso 1 1 calc R U . . .
H44C H 0.135192 0.435246 0.550116 0.046 Uiso 1 1 calc R U . . .
C45 C 0.7483(3) 0.7614(2) 0.50028(13) 0.0445(8) Uani 1 1 d . . . . .
H45A H 0.790004 0.733955 0.476588 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6390(4) 0.8071(3) 0.47450(15) 0.0581(10) Uani 1 1 d . . . . .
H46A H 0.587967 0.766535 0.453907 0.087 Uiso 1 1 calc R U . . .
H46B H 0.664344 0.853608 0.455773 0.087 Uiso 1 1 calc R U . . .
H46C H 0.592995 0.831210 0.496922 0.087 Uiso 1 1 calc R U . . .
C47 C 0.8382(4) 0.8222(3) 0.52962(17) 0.0631(12) Uani 1 1 d . . . . .
H47A H 0.910567 0.790100 0.543897 0.095 Uiso 1 1 calc R U . . .
H47B H 0.800878 0.847930 0.554195 0.095 Uiso 1 1 calc R U . . .
H47C H 0.860807 0.867676 0.509622 0.095 Uiso 1 1 calc R U . . .
H7B H 0.707(4) 0.716(3) 0.5566(16) 0.072(14) Uiso 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 O5 1.9615(19) . ?
Co1 N1 1.976(2) . ?
Co1 N4 1.993(2) . ?
Co1 N3 2.053(2) . ?
S1 O2 1.4434(18) . ?
S1 O1 1.4478(18) . ?
S1 N1 1.613(2) . ?
S1 C28 1.790(2) . ?
S2 O4 1.4419(19) . ?
S2 O3 1.4445(19) . ?
S2 N4 1.605(2) . ?
S2 C13 1.801(2) . ?
Na1 O3 2.358(2) . ?
Na1 O1 2.361(2) . ?
Na1 O2 2.388(2) 3_666 ?
Na1 O7 2.408(3) . ?
Na1 O6 2.423(2) 3_666 ?
Na1 O6 2.519(2) . ?
Na1 Na1 3.214(2) 3_666 ?
O5 C43 1.287(3) . ?
O6 C43 1.246(3) . ?
O7 C45 1.430(4) . ?
O7 H7B 0.90(5) . ?
N1 C1 1.398(3) . ?
N2 N3 1.276(3) . ?
N2 C6 1.403(3) . ?
N3 C7 1.418(3) . ?
N4 C12 1.402(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.421(4) . ?
C2 C3 1.384(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5A 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.376(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.398(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.404(3) . ?
C11 H11A 0.9500 . ?
C13 C18 1.416(3) . ?
C13 C14 1.417(4) . ?
C14 C15 1.397(3) . ?
C14 C19 1.527(3) . ?
C15 C16 1.389(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(4) . ?
C16 C22 1.527(4) . ?
C17 C18 1.400(4) . ?
C17 H17A 0.9500 . ?
C18 C25 1.534(4) . ?
C19 C21 1.530(4) . ?
C19 C20 1.532(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.517(4) . ?
C22 C23 1.522(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(4) . ?
C25 C27 1.537(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.415(3) . ?
C28 C33 1.424(3) . ?
C29 C30 1.392(4) . ?
C29 C34 1.538(3) . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C37 1.521(4) . ?
C32 C33 1.394(4) . ?
C32 H32A 0.9500 . ?
C33 C40 1.532(3) . ?
C34 C35 1.530(4) . ?
C34 C36 1.534(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.517(4) . ?
C37 C38 1.533(4) . ?
C37 H37A 1.0000 . ?
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 C42 1.530(4) . ?
C40 C41 1.536(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.504(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.497(5) . ?
C45 C47 1.526(6) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

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
O5 Co1 N1 112.53(8) . . ?
O5 Co1 N4 113.93(8) . . ?
N1 Co1 N4 133.36(9) . . ?
O5 Co1 N3 115.90(8) . . ?
N1 Co1 N3 83.63(8) . . ?
N4 Co1 N3 80.17(8) . . ?
O2 S1 O1 115.21(11) . . ?
O2 S1 N1 111.93(11) . . ?
O1 S1 N1 104.58(10) . . ?
O2 S1 C28 110.55(11) . . ?
O1 S1 C28 106.56(11) . . ?
N1 S1 C28 107.53(11) . . ?
O4 S2 O3 115.88(11) . . ?
O4 S2 N4 110.08(11) . . ?
O3 S2 N4 105.85(11) . . ?
O4 S2 C13 108.40(11) . . ?
O3 S2 C13 108.36(11) . . ?
N4 S2 C13 108.00(11) . . ?
O3 Na1 O1 96.04(7) . . ?
O3 Na1 O2 94.96(7) . 3_666 ?
O1 Na1 O2 161.18(8) . 3_666 ?
O3 Na1 O7 83.61(8) . . ?
O1 Na1 O7 86.98(8) . . ?
O2 Na1 O7 109.41(8) 3_666 . ?
O3 Na1 O6 175.06(8) . 3_666 ?
O1 Na1 O6 87.50(7) . 3_666 ?
O2 Na1 O6 80.72(7) 3_666 3_666 ?
O7 Na1 O6 100.05(8) . 3_666 ?
O3 Na1 O6 78.69(7) . . ?
O1 Na1 O6 76.17(7) . . ?
O2 Na1 O6 91.12(7) 3_666 . ?
O7 Na1 O6 153.97(8) . . ?
O6 Na1 O6 98.90(7) 3_666 . ?
O3 Na1 Na1 126.69(7) . 3_666 ?
O1 Na1 Na1 77.28(6) . 3_666 ?
O2 Na1 Na1 83.90(6) 3_666 3_666 ?
O7 Na1 Na1 146.70(8) . 3_666 ?
O6 Na1 Na1 50.74(5) 3_666 3_666 ?
O6 Na1 Na1 48.16(5) . 3_666 ?
S1 O1 Na1 134.04(11) . . ?
S1 O2 Na1 124.42(11) . 3_666 ?
S2 O3 Na1 131.29(11) . . ?
C43 O5 Co1 107.41(16) . . ?
C43 O6 Na1 129.78(17) . 3_666 ?
C43 O6 Na1 146.30(16) . . ?
Na1 O6 Na1 81.10(7) 3_666 . ?
C45 O7 Na1 132.2(2) . . ?
C45 O7 H7B 109(3) . . ?
Na1 O7 H7B 101(3) . . ?
C1 N1 S1 122.66(17) . . ?
C1 N1 Co1 120.95(16) . . ?
S1 N1 Co1 115.16(11) . . ?
N3 N2 C6 117.4(2) . . ?
N2 N3 C7 115.0(2) . . ?
N2 N3 Co1 130.63(17) . . ?
C7 N3 Co1 113.76(16) . . ?
C12 N4 S2 121.50(17) . . ?
C12 N4 Co1 115.68(15) . . ?
S2 N4 Co1 121.78(12) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 C6 119.6(2) . . ?
C2 C1 C6 116.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
N2 C6 C5 113.0(2) . . ?
N2 C6 C1 126.1(2) . . ?
C5 C6 C1 120.2(2) . . ?
C8 C7 C12 121.7(2) . . ?
C8 C7 N3 123.7(2) . . ?
C12 C7 N3 114.4(2) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
N4 C12 C11 126.7(2) . . ?
N4 C12 C7 115.6(2) . . ?
C11 C12 C7 117.7(2) . . ?
C18 C13 C14 120.9(2) . . ?
C18 C13 S2 120.23(19) . . ?
C14 C13 S2 118.84(18) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C19 117.0(2) . . ?
C13 C14 C19 125.1(2) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C22 120.7(3) . . ?
C15 C16 C22 120.9(3) . . ?
C16 C17 C18 123.1(2) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C17 C18 C13 117.2(2) . . ?
C17 C18 C25 116.3(2) . . ?
C13 C18 C25 126.4(2) . . ?
C14 C19 C21 110.6(2) . . ?
C14 C19 C20 112.7(2) . . ?
C21 C19 C20 109.1(2) . . ?
C14 C19 H19A 108.1 . . ?
C21 C19 H19A 108.1 . . ?
C20 C19 H19A 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.8(3) . . ?
C24 C22 C16 111.2(2) . . ?
C23 C22 C16 111.6(2) . . ?
C24 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C16 C22 H22A 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C18 111.5(2) . . ?
C26 C25 C27 111.0(2) . . ?
C18 C25 C27 111.5(2) . . ?
C26 C25 H25A 107.6 . . ?
C18 C25 H25A 107.6 . . ?
C27 C25 H25A 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.9(2) . . ?
C29 C28 S1 116.31(18) . . ?
C33 C28 S1 122.65(19) . . ?
C30 C29 C28 118.1(2) . . ?
C30 C29 C34 115.5(2) . . ?
C28 C29 C34 126.5(2) . . ?
C31 C30 C29 122.8(2) . . ?
C31 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C30 C31 C32 117.7(2) . . ?
C30 C31 C37 119.2(2) . . ?
C32 C31 C37 123.0(2) . . ?
C31 C32 C33 123.5(2) . . ?
C31 C32 H32A 118.3 . . ?
C33 C32 H32A 118.3 . . ?
C32 C33 C28 117.0(2) . . ?
C32 C33 C40 117.1(2) . . ?
C28 C33 C40 125.7(2) . . ?
C35 C34 C36 111.8(2) . . ?
C35 C34 C29 110.6(2) . . ?
C36 C34 C29 111.0(2) . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
C29 C34 H34A 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C31 113.8(2) . . ?
C39 C37 C38 110.7(2) . . ?
C31 C37 C38 109.3(2) . . ?
C39 C37 H37A 107.6 . . ?
C31 C37 H37A 107.6 . . ?
C38 C37 H37A 107.6 . . ?
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 . . ?
C42 C40 C33 109.3(2) . . ?
C42 C40 C41 109.8(2) . . ?
C33 C40 C41 114.0(2) . . ?
C42 C40 H40A 107.9 . . ?
C33 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O5 122.1(2) . . ?
O6 C43 C44 121.4(2) . . ?
O5 C43 C44 116.5(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C46 110.2(3) . . ?
O7 C45 C47 110.8(3) . . ?
C46 C45 C47 112.5(3) . . ?
O7 C45 H45A 107.7 . . ?
C46 C45 H45A 107.7 . . ?
C47 C45 H45A 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_FO6545
_database_code_depnum_ccdc_archive 'CCDC 1986224'
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H126 Co2 Cs2 N8 O16 S4, 4(C2 H6 O)'
_chemical_formula_sum            'C98 H150 Co2 Cs2 N8 O20 S4'
_chemical_formula_weight         2272.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.3365(3)
_cell_length_b                   14.3483(4)
_cell_length_c                   15.5549(4)
_cell_angle_alpha                83.193(1)
_cell_angle_beta                 70.741(1)
_cell_angle_gamma                68.091(1)
_cell_volume                     2802.45(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    25640
_cell_measurement_theta_min      1.610
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25640
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12709
_reflns_number_gt                10092
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0128P)²+19.4507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12709
_refine_ls_number_parameters     639
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.009
_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
Cs1 Cs 0.55902(3) 0.64225(3) 0.54532(2) 0.02739(10) Uani 1 1 d . . . . .
Co1 Co 0.79595(5) 0.35855(5) 0.32512(4) 0.02150(15) Uani 1 1 d . . . . .
S1 S 0.76660(10) 0.59498(10) 0.30759(8) 0.0254(3) Uani 1 1 d . . . . .
S2 S 0.69775(9) 0.31546(10) 0.52757(8) 0.0205(2) Uani 1 1 d . . . . .
O1 O 0.6590(3) 0.5960(3) 0.3392(2) 0.0355(10) Uani 1 1 d . . . . .
O2 O 0.7949(3) 0.6387(3) 0.3695(2) 0.0376(10) Uani 1 1 d . . . . .
O3 O 0.6692(3) 0.4235(3) 0.5188(2) 0.0279(8) Uani 1 1 d . . . . .
O4 O 0.6110(3) 0.2807(3) 0.5437(2) 0.0304(9) Uani 1 1 d . . . . .
O5 O 0.8150(3) 0.2583(3) 0.2327(2) 0.0312(9) Uani 1 1 d . . . . .
O6 O 0.6657(4) 0.3223(4) 0.1961(3) 0.0526(13) Uani 1 1 d . . . . .
O7 O 0.6335(3) 0.4230(4) 0.3368(3) 0.0350(10) Uani 1 1 d . . . . .
N1 N 0.7914(3) 0.2699(3) 0.4357(3) 0.0187(8) Uani 1 1 d . . . . .
N2 N 1.0123(3) 0.2005(3) 0.3140(3) 0.0210(9) Uani 1 1 d . . . . .
N3 N 0.9578(3) 0.2913(3) 0.3038(3) 0.0192(8) Uani 1 1 d . . . . .
N4 N 0.8431(3) 0.4800(3) 0.2862(3) 0.0222(9) Uani 1 1 d . . . . .
C1 C 0.8534(4) 0.1684(4) 0.4250(3) 0.0192(10) Uani 1 1 d . . . . .
C2 C 0.8200(4) 0.0921(4) 0.4755(3) 0.0243(11) Uani 1 1 d . . . . .
H2A H 0.751878 0.110106 0.519655 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8834(5) -0.0085(4) 0.4626(4) 0.0310(12) Uani 1 1 d . . . . .
H3A H 0.857897 -0.057883 0.497488 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9842(5) -0.0381(4) 0.3993(4) 0.0313(12) Uani 1 1 d . . . . .
H4A H 1.027430 -0.107141 0.389992 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0194(4) 0.0350(4) 0.3507(3) 0.0259(11) Uani 1 1 d . . . . .
H5A H 1.088552 0.015714 0.308191 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9564(4) 0.1376(4) 0.3618(3) 0.0200(10) Uani 1 1 d . . . . .
C7 C 1.0164(4) 0.3548(4) 0.2656(3) 0.0182(9) Uani 1 1 d . . . . .
C8 C 1.1265(4) 0.3223(4) 0.2395(3) 0.0239(11) Uani 1 1 d . . . . .
H8A H 1.166679 0.253614 0.245577 0.029 Uiso 1 1 calc R U . . .
C9 C 1.1768(4) 0.3900(4) 0.2050(3) 0.0282(12) Uani 1 1 d . . . . .
H9A H 1.251768 0.368262 0.186796 0.034 Uiso 1 1 calc R U . . .
C10 C 1.1169(4) 0.4903(4) 0.1971(3) 0.0278(12) Uani 1 1 d . . . . .
H10A H 1.151782 0.536765 0.172394 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0067(4) 0.5242(4) 0.2246(3) 0.0240(10) Uani 1 1 d . . . . .
H11A H 0.967478 0.593510 0.219804 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9534(4) 0.4567(4) 0.2594(3) 0.0199(10) Uani 1 1 d . . . . .
C13 C 0.7794(4) 0.6658(4) 0.2037(3) 0.0222(10) Uani 1 1 d . . . . .
C14 C 0.7758(4) 0.7664(4) 0.2046(3) 0.0230(10) Uani 1 1 d . . . . .
C15 C 0.8054(4) 0.8112(4) 0.1208(3) 0.0275(11) Uani 1 1 d . . . . .
H15A H 0.805939 0.877332 0.119970 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8342(4) 0.7641(4) 0.0384(3) 0.0257(11) Uani 1 1 d . . . . .
C17 C 0.8259(4) 0.6707(4) 0.0401(3) 0.0239(11) Uani 1 1 d . . . . .
H17A H 0.840740 0.639642 -0.015929 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7965(4) 0.6206(4) 0.1215(3) 0.0195(10) Uani 1 1 d . . . . .
C19 C 0.7347(4) 0.8309(4) 0.2894(4) 0.0311(12) Uani 1 1 d . . . . .
H19A H 0.704747 0.793539 0.343120 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8241(5) 0.8530(6) 0.3054(4) 0.0471(17) Uani 1 1 d . . . . .
H20A H 0.876829 0.789993 0.316698 0.071 Uiso 1 1 calc R U . . .
H20B H 0.795313 0.897670 0.358221 0.071 Uiso 1 1 calc R U . . .
H20C H 0.857472 0.885575 0.251405 0.071 Uiso 1 1 calc R U . . .
C21 C 0.6466(5) 0.9303(5) 0.2805(5) 0.0457(16) Uani 1 1 d . . . . .
H21A H 0.590478 0.915719 0.268378 0.069 Uiso 1 1 calc R U . . .
H21B H 0.675851 0.969438 0.230138 0.069 Uiso 1 1 calc R U . . .
H21C H 0.617316 0.968809 0.337275 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8708(5) 0.8134(4) -0.0526(4) 0.0324(13) Uani 1 1 d . . . . .
H22A H 0.901804 0.760642 -0.100990 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9552(5) 0.8552(5) -0.0576(4) 0.0353(13) Uani 1 1 d . . . . .
H23A H 0.982543 0.876895 -0.119983 0.053 Uiso 1 1 calc R U . . .
H23B H 1.013057 0.803104 -0.040007 0.053 Uiso 1 1 calc R U . . .
H23C H 0.924567 0.912750 -0.016042 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7767(6) 0.8956(6) -0.0735(5) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.800726 0.923569 -0.133825 0.093 Uiso 1 1 calc R U . . .
H24B H 0.744996 0.948904 -0.027473 0.093 Uiso 1 1 calc R U . . .
H24C H 0.724031 0.867122 -0.072718 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7814(4) 0.5224(4) 0.1130(3) 0.0208(10) Uani 1 1 d . . . . .
H25A H 0.753882 0.498404 0.175943 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8856(4) 0.4404(4) 0.0645(4) 0.0274(11) Uani 1 1 d . . . . .
H26A H 0.937546 0.431036 0.095838 0.041 Uiso 1 1 calc R U . . .
H26B H 0.912211 0.460193 0.001330 0.041 Uiso 1 1 calc R U . . .
H26C H 0.873631 0.377249 0.065359 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6987(4) 0.5407(4) 0.0649(3) 0.0276(11) Uani 1 1 d . . . . .
H27A H 0.634082 0.595771 0.095341 0.041 Uiso 1 1 calc R U . . .
H27B H 0.682738 0.479547 0.067326 0.041 Uiso 1 1 calc R U . . .
H27C H 0.726410 0.558488 0.001204 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7523(4) 0.2788(4) 0.6206(3) 0.0190(9) Uani 1 1 d . . . . .
C29 C 0.7141(4) 0.2222(4) 0.6955(3) 0.0193(10) Uani 1 1 d . . . . .
C30 C 0.7552(4) 0.2081(4) 0.7673(3) 0.0210(10) Uani 1 1 d . . . . .
H30A H 0.729678 0.170921 0.818414 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8307(4) 0.2450(4) 0.7689(3) 0.0200(10) Uani 1 1 d . . . . .
C32 C 0.8694(4) 0.2977(4) 0.6935(3) 0.0199(10) Uani 1 1 d . . . . .
H32A H 0.922531 0.322308 0.693144 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8323(4) 0.3157(3) 0.6180(3) 0.0184(9) Uani 1 1 d . . . . .
C34 C 0.6267(4) 0.1803(4) 0.7085(3) 0.0229(10) Uani 1 1 d . . . . .
H34A H 0.617776 0.178691 0.647606 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5227(4) 0.2502(5) 0.7703(4) 0.0385(14) Uani 1 1 d . . . . .
H35A H 0.503327 0.316547 0.742103 0.058 Uiso 1 1 calc R U . . .
H35B H 0.530895 0.256418 0.829279 0.058 Uiso 1 1 calc R U . . .
H35C H 0.467137 0.222595 0.779403 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6539(5) 0.0737(4) 0.7457(4) 0.0382(14) Uani 1 1 d . . . . .
H36A H 0.723550 0.031316 0.707456 0.057 Uiso 1 1 calc R U . . .
H36B H 0.600530 0.046712 0.745301 0.057 Uiso 1 1 calc R U . . .
H36C H 0.655260 0.074429 0.808162 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8705(4) 0.2289(4) 0.8507(3) 0.0252(11) Uani 1 1 d . . . . .
H37A H 0.928209 0.256974 0.835722 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7826(5) 0.2850(5) 0.9340(4) 0.0375(14) Uani 1 1 d . . . . .
H38A H 0.755577 0.356706 0.920171 0.056 Uiso 1 1 calc R U . . .
H38B H 0.810729 0.275758 0.985198 0.056 Uiso 1 1 calc R U . . .
H38C H 0.725177 0.258513 0.950191 0.056 Uiso 1 1 calc R U . . .
C39 C 0.9171(5) 0.1166(4) 0.8704(4) 0.0361(14) Uani 1 1 d . . . . .
H39A H 0.972019 0.082122 0.815537 0.054 Uiso 1 1 calc R U . . .
H39B H 0.860958 0.088205 0.888628 0.054 Uiso 1 1 calc R U . . .
H39C H 0.947950 0.107769 0.919775 0.054 Uiso 1 1 calc R U . . .
C40 C 0.8839(4) 0.3737(4) 0.5395(3) 0.0206(10) Uani 1 1 d . . . . .
H40A H 0.854349 0.377904 0.488659 0.025 Uiso 1 1 calc R U . . .
C41 C 1.0039(4) 0.3177(4) 0.5043(4) 0.0307(12) Uani 1 1 d . . . . .
H41A H 1.018293 0.248921 0.487145 0.046 Uiso 1 1 calc R U . . .
H41B H 1.034946 0.315747 0.552214 0.046 Uiso 1 1 calc R U . . .
H41C H 1.034961 0.352513 0.450976 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8588(5) 0.4809(4) 0.5688(4) 0.0296(12) Uani 1 1 d . . . . .
H42A H 0.885846 0.518536 0.515839 0.044 Uiso 1 1 calc R U . . .
H42B H 0.892296 0.478663 0.615014 0.044 Uiso 1 1 calc R U . . .
H42C H 0.782010 0.514154 0.594230 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7473(5) 0.2512(5) 0.2009(4) 0.0340(13) Uani 1 1 d . . . . .
C44 C 0.7695(6) 0.1499(6) 0.1657(5) 0.0551(19) Uani 1 1 d . . . . .
H44A H 0.820379 0.140132 0.104245 0.083 Uiso 1 1 calc R U . . .
H44B H 0.703695 0.145452 0.163758 0.083 Uiso 1 1 calc R U . . .
H44C H 0.799128 0.097804 0.206048 0.083 Uiso 1 1 calc R U . . .
O1EA O 0.4777(5) 0.6489(6) 0.8881(5) 0.096(2) Uani 1 1 d . . . . .
H1EA H 0.452403 0.665478 0.944033 0.143 Uiso 1 1 d R U . . .
C1EA C 0.5492(6) 0.5417(7) 0.8791(5) 0.060(2) Uani 1 1 d . . . . .
H1EC H 0.606965 0.532352 0.904481 0.073 Uiso 1 1 calc R U . . .
H1ED H 0.509172 0.498771 0.913764 0.073 Uiso 1 1 calc R U . . .
C2EA C 0.5936(6) 0.5122(6) 0.7834(5) 0.065(2) Uani 1 1 d . . . . .
H2EA H 0.660232 0.454836 0.774187 0.098 Uiso 1 1 calc R U . . .
H2EB H 0.606911 0.568609 0.746039 0.098 Uiso 1 1 calc R U . . .
H2EC H 0.543595 0.493177 0.765548 0.098 Uiso 1 1 calc R U . . .
O1EB O 0.5630(6) 0.7920(6) 0.8269(5) 0.107(2) Uani 1 1 d . . . . .
H1EJ H 0.525155 0.755583 0.840463 0.161 Uiso 1 1 d R U . . .
C1EB C 0.5146(10) 0.8744(9) 0.8908(7) 0.097(3) Uani 1 1 d . . . . .
H1EE H 0.558247 0.917306 0.874288 0.116 Uiso 1 1 calc R U . . .
H1EF H 0.444224 0.915543 0.884878 0.116 Uiso 1 1 calc R U . . .
C2EB C 0.5024(10) 0.8456(10) 0.9816(7) 0.108(4) Uani 1 1 d . . . . .
H2ED H 0.469148 0.905610 1.020417 0.161 Uiso 1 1 calc R U . . .
H2EE H 0.457635 0.804621 0.999346 0.161 Uiso 1 1 calc R U . . .
H2EF H 0.571856 0.806387 0.988738 0.161 Uiso 1 1 calc R U . . .
O8 O 0.6456(12) 0.7543(12) 0.6378(11) 0.094(3) Uani 0.5 1 d . U P A 1
H8B H 0.626450 0.773675 0.692558 0.141 Uiso 0.5 1 d R U P A 1
C45 C 0.6980(9) 0.8131(10) 0.5859(8) 0.039(3) Uani 0.5 1 d . . P A 1
H45A H 0.748445 0.775830 0.529635 0.047 Uiso 0.5 1 calc R U P A 1
H45B H 0.739661 0.826231 0.619632 0.047 Uiso 0.5 1 calc R U P A 1
C46 C 0.6312(11) 0.9065(14) 0.5615(9) 0.061(5) Uani 0.5 1 d . . P A 1
H46A H 0.674414 0.944662 0.524291 0.091 Uiso 0.5 1 calc R U P A 1
H46B H 0.591016 0.894339 0.526666 0.091 Uiso 0.5 1 calc R U P A 1
H46C H 0.582220 0.944807 0.616783 0.091 Uiso 0.5 1 calc R U P A 1
O8W O 0.5883(12) 0.7906(12) 0.6475(10) 0.094(3) Uani 0.5 1 d . U P A 2
H8W1 H 0.582987 0.768038 0.710347 0.141 Uiso 0.5 1 d R U P A 2
H8W2 H 0.533150 0.856508 0.647688 0.141 Uiso 0.5 1 d R U P A 2
H1O7 H 0.637(4) 0.400(4) 0.290(4) 0.017(15) Uiso 1 1 d . . . . .
H2O7 H 0.622(6) 0.477(5) 0.331(5) 0.04(2) Uiso 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
Cs1 O3 2.949(4) . ?
Cs1 O4 2.989(3) 2_666 ?
Cs1 O8W 3.024(15) . ?
Cs1 O8 3.068(16) . ?
Cs1 O1 3.089(4) . ?
Cs1 O7 3.168(4) 2_666 ?
Cs1 O2 3.567(4) . ?
Cs1 S1 3.8496(12) . ?
Cs1 S2 4.0160(12) 2_666 ?
Cs1 Cs1 5.4412(7) 2_666 ?
Co1 N1 2.013(4) . ?
Co1 O5 2.036(4) . ?
Co1 N4 2.054(4) . ?
Co1 N3 2.079(4) . ?
Co1 O7 2.112(4) . ?
S1 O2 1.441(4) . ?
S1 O1 1.452(4) . ?
S1 N4 1.604(4) . ?
S1 C13 1.797(5) . ?
S2 O4 1.445(4) . ?
S2 O3 1.449(4) . ?
S2 N1 1.604(4) . ?
S2 C28 1.801(5) . ?
O5 C43 1.265(6) . ?
O6 C43 1.250(7) . ?
O7 H1O7 0.82(6) . ?
O7 H2O7 0.73(7) . ?
N1 C1 1.390(6) . ?
N2 N3 1.268(6) . ?
N2 C6 1.413(6) . ?
N3 C7 1.416(6) . ?
N4 C12 1.410(6) . ?
C1 C2 1.409(7) . ?
C1 C6 1.414(7) . ?
C2 C3 1.385(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(7) . ?
C5 H5A 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.414(7) . ?
C8 C9 1.376(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.405(7) . ?
C11 H11A 0.9500 . ?
C13 C18 1.410(7) . ?
C13 C14 1.426(7) . ?
C14 C15 1.391(7) . ?
C14 C19 1.522(7) . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(7) . ?
C16 C22 1.526(7) . ?
C17 C18 1.398(7) . ?
C17 H17A 0.9500 . ?
C18 C25 1.530(7) . ?
C19 C20 1.528(8) . ?
C19 C21 1.540(8) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.517(8) . ?
C22 C24 1.526(9) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.530(7) . ?
C25 C26 1.530(7) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.415(6) . ?
C28 C33 1.420(7) . ?
C29 C30 1.389(6) . ?
C29 C34 1.530(6) . ?
C30 C31 1.379(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(7) . ?
C31 C37 1.519(6) . ?
C32 C33 1.402(6) . ?
C32 H32A 0.9500 . ?
C33 C40 1.534(6) . ?
C34 C35 1.523(7) . ?
C34 C36 1.523(7) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.526(8) . ?
C37 C39 1.534(7) . ?
C37 H37A 1.0000 . ?
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 C42 1.532(7) . ?
C40 C41 1.535(7) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.498(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1EA C1EA 1.489(10) . ?
O1EA H1EA 0.8500 . ?
C1EA C2EA 1.457(10) . ?
C1EA H1EC 0.9900 . ?
C1EA H1ED 0.9900 . ?
C2EA H2EA 0.9800 . ?
C2EA H2EB 0.9800 . ?
C2EA H2EC 0.9800 . ?
O1EB C1EB 1.441(11) . ?
O1EB H1EJ 0.8500 . ?
C1EB C2EB 1.396(13) . ?
C1EB H1EE 0.9900 . ?
C1EB H1EF 0.9900 . ?
C2EB H2ED 0.9800 . ?
C2EB H2EE 0.9800 . ?
C2EB H2EF 0.9800 . ?
O8 C45 1.356(18) . ?
O8 H8B 0.8499 . ?
C45 C46 1.42(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O8W H8W1 0.9800 . ?
O8W H8W2 0.9800 . ?

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
O3 Cs1 O4 111.10(11) . 2_666 ?
O3 Cs1 O8W 130.9(3) . . ?
O4 Cs1 O8W 118.0(3) 2_666 . ?
O3 Cs1 O8 117.8(3) . . ?
O4 Cs1 O8 130.8(3) 2_666 . ?
O3 Cs1 O1 71.04(10) . . ?
O4 Cs1 O1 70.89(10) 2_666 . ?
O8W Cs1 O1 126.1(3) . . ?
O8 Cs1 O1 119.8(3) . . ?
O3 Cs1 O7 82.64(13) . 2_666 ?
O4 Cs1 O7 71.22(10) 2_666 2_666 ?
O8W Cs1 O7 111.3(3) . 2_666 ?
O8 Cs1 O7 119.3(3) . 2_666 ?
O1 Cs1 O7 120.93(13) . 2_666 ?
O3 Cs1 O2 80.30(10) . . ?
O4 Cs1 O2 105.02(9) 2_666 . ?
O8W Cs1 O2 88.2(3) . . ?
O8 Cs1 O2 78.7(3) . . ?
O1 Cs1 O2 42.29(10) . . ?
O7 Cs1 O2 159.74(13) 2_666 . ?
O3 Cs1 S1 71.80(7) . . ?
O4 Cs1 S1 88.99(7) 2_666 . ?
O8W Cs1 S1 109.2(3) . . ?
O8 Cs1 S1 100.6(3) . . ?
O1 Cs1 S1 20.66(8) . . ?
O7 Cs1 S1 139.47(11) 2_666 . ?
O2 Cs1 S1 21.98(7) . . ?
O3 Cs1 S2 101.11(8) . 2_666 ?
O4 Cs1 S2 16.86(7) 2_666 2_666 ?
O8 Cs1 S2 140.3(3) . 2_666 ?
O1 Cs1 S2 78.79(7) . 2_666 ?
O7 Cs1 S2 55.31(8) 2_666 2_666 ?
O2 Cs1 S2 117.78(6) . 2_666 ?
S1 Cs1 S2 98.81(3) . 2_666 ?
O3 Cs1 Cs1 49.05(7) . 2_666 ?
O4 Cs1 Cs1 64.63(8) 2_666 2_666 ?
O8 Cs1 Cs1 162.8(3) . 2_666 ?
O1 Cs1 Cs1 69.71(8) . 2_666 ?
O7 Cs1 Cs1 53.59(11) 2_666 2_666 ?
O2 Cs1 Cs1 106.44(7) . 2_666 ?
S1 Cs1 Cs1 86.10(2) . 2_666 ?
S2 Cs1 Cs1 52.288(19) 2_666 2_666 ?
N1 Co1 O5 99.05(16) . . ?
N1 Co1 N4 133.06(16) . . ?
O5 Co1 N4 121.83(16) . . ?
N1 Co1 N3 81.70(15) . . ?
O5 Co1 N3 86.67(15) . . ?
N4 Co1 N3 78.98(16) . . ?
N1 Co1 O7 100.71(16) . . ?
O5 Co1 O7 89.36(19) . . ?
N4 Co1 O7 101.67(19) . . ?
N3 Co1 O7 175.65(18) . . ?
O2 S1 O1 115.2(2) . . ?
O2 S1 N4 110.6(2) . . ?
O1 S1 N4 106.8(2) . . ?
O2 S1 C13 108.2(2) . . ?
O1 S1 C13 106.4(2) . . ?
N4 S1 C13 109.5(2) . . ?
O2 S1 Cs1 67.90(17) . . ?
O1 S1 Cs1 48.63(16) . . ?
N4 S1 Cs1 114.78(15) . . ?
C13 S1 Cs1 133.77(17) . . ?
O4 S2 O3 114.4(2) . . ?
O4 S2 N1 112.5(2) . . ?
O3 S2 N1 105.3(2) . . ?
O4 S2 C28 109.7(2) . . ?
O3 S2 C28 106.8(2) . . ?
N1 S2 C28 107.7(2) . . ?
O4 S2 Cs1 36.88(14) . 2_666 ?
O3 S2 Cs1 85.27(15) . 2_666 ?
N1 S2 Cs1 101.61(14) . 2_666 ?
C28 S2 Cs1 143.53(16) . 2_666 ?
S1 O1 Cs1 110.7(2) . . ?
S1 O2 Cs1 90.1(2) . . ?
S2 O3 Cs1 163.7(2) . . ?
S2 O4 Cs1 126.26(19) . 2_666 ?
C43 O5 Co1 129.0(4) . . ?
Co1 O7 Cs1 130.7(2) . 2_666 ?
Co1 O7 H1O7 98(4) . . ?
Cs1 O7 H1O7 93(4) 2_666 . ?
Co1 O7 H2O7 106(6) . . ?
Cs1 O7 H2O7 116(6) 2_666 . ?
H1O7 O7 H2O7 108(7) . . ?
C1 N1 S2 122.7(3) . . ?
C1 N1 Co1 119.1(3) . . ?
S2 N1 Co1 116.9(2) . . ?
N3 N2 C6 116.9(4) . . ?
N2 N3 C7 115.3(4) . . ?
N2 N3 Co1 129.5(3) . . ?
C7 N3 Co1 114.9(3) . . ?
C12 N4 S1 118.7(4) . . ?
C12 N4 Co1 114.7(3) . . ?
S1 N4 Co1 124.7(2) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 C6 119.9(4) . . ?
C2 C1 C6 116.7(4) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 N2 112.7(4) . . ?
C5 C6 C1 120.1(5) . . ?
N2 C6 C1 126.6(4) . . ?
C8 C7 C12 122.0(5) . . ?
C8 C7 N3 123.9(4) . . ?
C12 C7 N3 114.1(4) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 N4 126.3(5) . . ?
C11 C12 C7 116.9(4) . . ?
N4 C12 C7 116.7(4) . . ?
C18 C13 C14 120.4(4) . . ?
C18 C13 S1 119.9(4) . . ?
C14 C13 S1 119.7(4) . . ?
C15 C14 C13 117.3(4) . . ?
C15 C14 C19 117.3(5) . . ?
C13 C14 C19 125.2(5) . . ?
C16 C15 C14 123.1(5) . . ?
C16 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C15 C16 C17 118.1(5) . . ?
C15 C16 C22 122.0(5) . . ?
C17 C16 C22 119.9(5) . . ?
C16 C17 C18 122.2(5) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C13 118.1(5) . . ?
C17 C18 C25 116.2(4) . . ?
C13 C18 C25 125.6(4) . . ?
C14 C19 C20 110.8(5) . . ?
C14 C19 C21 110.4(5) . . ?
C20 C19 C21 109.8(5) . . ?
C14 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C21 C19 H19A 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.1(5) . . ?
C23 C22 C16 113.4(4) . . ?
C24 C22 C16 110.4(5) . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
C16 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 111.1(4) . . ?
C27 C25 C18 110.3(4) . . ?
C26 C25 C18 112.0(4) . . ?
C27 C25 H25A 107.7 . . ?
C26 C25 H25A 107.7 . . ?
C18 C25 H25A 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.1(4) . . ?
C29 C28 S2 122.8(4) . . ?
C33 C28 S2 116.0(3) . . ?
C30 C29 C28 117.1(4) . . ?
C30 C29 C34 116.1(4) . . ?
C28 C29 C34 126.7(4) . . ?
C31 C30 C29 123.8(4) . . ?
C31 C30 H30A 118.1 . . ?
C29 C30 H30A 118.1 . . ?
C30 C31 C32 118.1(4) . . ?
C30 C31 C37 121.2(4) . . ?
C32 C31 C37 120.7(4) . . ?
C31 C32 C33 122.0(4) . . ?
C31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C32 C33 C28 117.9(4) . . ?
C32 C33 C40 115.8(4) . . ?
C28 C33 C40 126.3(4) . . ?
C35 C34 C36 110.9(5) . . ?
C35 C34 C29 109.6(4) . . ?
C36 C34 C29 112.3(4) . . ?
C35 C34 H34A 107.9 . . ?
C36 C34 H34A 107.9 . . ?
C29 C34 H34A 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 C38 110.9(4) . . ?
C31 C37 C39 110.8(4) . . ?
C38 C37 C39 111.1(5) . . ?
C31 C37 H37A 108.0 . . ?
C38 C37 H37A 108.0 . . ?
C39 C37 H37A 108.0 . . ?
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 . . ?
C42 C40 C33 111.2(4) . . ?
C42 C40 C41 110.7(4) . . ?
C33 C40 C41 110.4(4) . . ?
C42 C40 H40A 108.2 . . ?
C33 C40 H40A 108.2 . . ?
C41 C40 H40A 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O5 124.7(6) . . ?
O6 C43 C44 119.1(6) . . ?
O5 C43 C44 116.3(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1EA O1EA H1EA 109.0 . . ?
C2EA C1EA O1EA 109.7(6) . . ?
C2EA C1EA H1EC 109.7 . . ?
O1EA C1EA H1EC 109.7 . . ?
C2EA C1EA H1ED 109.7 . . ?
O1EA C1EA H1ED 109.7 . . ?
H1EC C1EA H1ED 108.2 . . ?
C1EA C2EA H2EA 109.5 . . ?
C1EA C2EA H2EB 109.5 . . ?
H2EA C2EA H2EB 109.5 . . ?
C1EA C2EA H2EC 109.5 . . ?
H2EA C2EA H2EC 109.5 . . ?
H2EB C2EA H2EC 109.5 . . ?
C1EB O1EB H1EJ 108.7 . . ?
C2EB C1EB O1EB 114.5(10) . . ?
C2EB C1EB H1EE 108.6 . . ?
O1EB C1EB H1EE 108.6 . . ?
C2EB C1EB H1EF 108.6 . . ?
O1EB C1EB H1EF 108.6 . . ?
H1EE C1EB H1EF 107.6 . . ?
C1EB C2EB H2ED 109.5 . . ?
C1EB C2EB H2EE 109.5 . . ?
H2ED C2EB H2EE 109.5 . . ?
C1EB C2EB H2EF 109.5 . . ?
H2ED C2EB H2EF 109.5 . . ?
H2EE C2EB H2EF 109.5 . . ?
C45 O8 Cs1 118.5(10) . . ?
C45 O8 H8B 106.4 . . ?
Cs1 O8 H8B 131.4 . . ?
O8 C45 C46 114.1(12) . . ?
O8 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
O8 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cs1 O8W H8W1 109.7 . . ?
Cs1 O8W H8W2 109.1 . . ?
H8W1 O8W H8W2 109.5 . . ?

_refine_diff_density_max         1.341
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_FO6553
_database_code_depnum_ccdc_archive 'CCDC 1986223'
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H130 Co2 K2 N8 O16 S4 [+ solvent]'
_chemical_formula_sum            'C92 H130 Co2 K2 N8 O16 S4'
_chemical_formula_weight         1928.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.0537(3)
_cell_length_b                   14.4047(2)
_cell_length_c                   15.4849(3)
_cell_angle_alpha                83.385(1)
_cell_angle_beta                 70.121(1)
_cell_angle_gamma                68.089(1)
_cell_volume                     2734.77(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    27162
_cell_measurement_theta_min      2.082
_cell_measurement_theta_max      27.482

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27162
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12421
_reflns_number_gt                10809
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0632P)²+4.5825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12421
_refine_ls_number_parameters     568
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.013
_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 0.29205(3) 0.35102(3) 0.32246(2) 0.01979(10) Uani 1 1 d . . . . .
K1 K 0.05837(5) 0.61897(4) 0.52949(4) 0.02683(14) Uani 1 1 d . . . . .
S1 S 0.18928(5) 0.31410(4) 0.52817(4) 0.01834(13) Uani 1 1 d . . . . .
S2 S 0.25869(6) 0.58571(5) 0.31037(4) 0.02671(16) Uani 1 1 d . . . . .
O1 O 0.16016(15) 0.42154(13) 0.51835(13) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.09928(15) 0.28064(15) 0.54619(13) 0.0254(4) Uani 1 1 d . . . . .
O3 O 0.14937(17) 0.58460(16) 0.33967(15) 0.0401(6) Uani 1 1 d . . . . .
O4 O 0.2831(2) 0.62697(17) 0.37648(15) 0.0459(6) Uani 1 1 d . . . . .
O5 O 0.12427(17) 0.4120(2) 0.33680(16) 0.0310(5) Uani 1 1 d . . . . .
O6 O 0.31554(16) 0.25004(15) 0.22961(13) 0.0284(4) Uani 1 1 d . . . . .
O7 O 0.1663(2) 0.3135(3) 0.19029(18) 0.0607(8) Uani 1 1 d . . . . .
N1 N 0.28494(17) 0.26714(15) 0.43572(14) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.51261(17) 0.19514(16) 0.31461(15) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.45752(17) 0.28501(16) 0.30240(14) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.33978(18) 0.47237(16) 0.28553(15) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.3479(2) 0.16489(18) 0.42643(16) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.3116(2) 0.0907(2) 0.47725(18) 0.0236(5) Uani 1 1 d . . . . .
H2A H 0.240664 0.109492 0.520504 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3773(2) -0.0099(2) 0.46576(19) 0.0273(6) Uani 1 1 d . . . . .
H3A H 0.350534 -0.058515 0.501451 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4810(2) -0.0404(2) 0.4031(2) 0.0287(6) Uani 1 1 d . . . . .
H4A H 0.524897 -0.109383 0.394706 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5191(2) 0.0311(2) 0.35334(19) 0.0251(5) Uani 1 1 d . . . . .
H5A H 0.590730 0.010683 0.311135 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4553(2) 0.13312(19) 0.36310(17) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.5164(2) 0.34921(19) 0.26517(16) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.6293(2) 0.3178(2) 0.23933(18) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.671051 0.249320 0.243764 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6798(2) 0.3865(2) 0.20740(19) 0.0290(6) Uani 1 1 d . . . . .
H9A H 0.756501 0.365744 0.189543 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6175(2) 0.4864(2) 0.20162(19) 0.0298(6) Uani 1 1 d . . . . .
H10A H 0.652384 0.533582 0.179288 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5058(2) 0.5187(2) 0.22756(18) 0.0263(6) Uani 1 1 d . . . . .
H11A H 0.465100 0.587637 0.223589 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4521(2) 0.45010(19) 0.25987(16) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.2732(2) 0.66045(19) 0.20857(17) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.2907(2) 0.61836(19) 0.12411(17) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.3179(2) 0.6719(2) 0.04428(18) 0.0256(5) Uani 1 1 d . . . . .
H15A H 0.332023 0.643322 -0.013159 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3250(3) 0.7650(2) 0.04558(19) 0.0301(6) Uani 1 1 d . . . . .
C17 C 0.2968(3) 0.8080(2) 0.1307(2) 0.0296(6) Uani 1 1 d . . . . .
H17A H 0.296768 0.873731 0.132527 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2684(2) 0.7598(2) 0.21341(18) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.2779(3) 0.5201(2) 0.11226(19) 0.0305(4) Uani 1 1 d D U . . .
H19A H 0.248891 0.494573 0.174772 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1964(3) 0.5375(3) 0.0615(2) 0.0388(4) Uani 1 1 d D U . . .
H20A H 0.128499 0.591006 0.092545 0.058 Uiso 1 1 calc R U . . .
H20B H 0.182378 0.475760 0.061301 0.058 Uiso 1 1 calc R U . . .
H20C H 0.226080 0.556791 -0.001930 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3864(3) 0.4403(3) 0.0621(2) 0.0388(4) Uani 1 1 d D U . . .
H21A H 0.438106 0.430629 0.094641 0.058 Uiso 1 1 calc R U . . .
H21B H 0.414560 0.462084 -0.000709 0.058 Uiso 1 1 calc R U . . .
H21C H 0.375904 0.377134 0.060053 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3607(3) 0.8169(2) -0.04475(19) 0.0305(4) Uani 1 1 d . U . . .
H22A H 0.393737 0.764610 -0.094249 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2697(3) 0.8944(3) -0.0662(2) 0.0388(4) Uani 1 1 d D U . . .
H23A H 0.296262 0.923326 -0.125915 0.058 Uiso 1 1 calc R U . . .
H23B H 0.233786 0.946931 -0.018646 0.058 Uiso 1 1 calc R U . . .
H23C H 0.217950 0.864982 -0.068475 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4464(3) 0.8574(3) -0.0499(2) 0.0388(4) Uani 1 1 d D U . . .
H24A H 0.472120 0.882321 -0.111814 0.058 Uiso 1 1 calc R U . . .
H24B H 0.507141 0.804161 -0.036048 0.058 Uiso 1 1 calc R U . . .
H24C H 0.416082 0.912313 -0.005143 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2277(3) 0.8208(2) 0.3015(2) 0.0306(6) Uani 1 1 d D . . . .
H25A H 0.196779 0.782445 0.354480 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3181(4) 0.8412(4) 0.3181(3) 0.0619(12) Uani 1 1 d D . . . .
H26A H 0.375416 0.777626 0.321900 0.093 Uiso 1 1 calc R U . . .
H26B H 0.289755 0.878916 0.375801 0.093 Uiso 1 1 calc R U . . .
H26C H 0.347815 0.880349 0.267306 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1378(4) 0.9227(3) 0.2965(3) 0.0543(10) Uani 1 1 d D . . . .
H27A H 0.110018 0.959415 0.354651 0.081 Uiso 1 1 calc R U . . .
H27B H 0.078682 0.910818 0.285327 0.081 Uiso 1 1 calc R U . . .
H27C H 0.168076 0.962048 0.246267 0.081 Uiso 1 1 calc R U . . .
C28 C 0.2463(2) 0.27907(18) 0.62018(16) 0.0180(5) Uani 1 1 d . . . . .
C29 C 0.3284(2) 0.31555(18) 0.61570(16) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.3678(2) 0.29713(18) 0.68972(17) 0.0203(5) Uani 1 1 d . . . . .
H30A H 0.422499 0.321793 0.687716 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3305(2) 0.24430(19) 0.76617(17) 0.0210(5) Uani 1 1 d . . . . .
C32 C 0.2520(2) 0.20742(19) 0.76710(17) 0.0212(5) Uani 1 1 d . . . . .
H32A H 0.226918 0.170128 0.818708 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2082(2) 0.22230(18) 0.69629(17) 0.0190(5) Uani 1 1 d . . . . .
C34 C 0.3807(2) 0.37331(19) 0.53610(17) 0.0222(5) Uani 1 1 d . . . . .
H34A H 0.351076 0.376004 0.485232 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5034(2) 0.3198(2) 0.49954(19) 0.0292(6) Uani 1 1 d . . . . .
H35A H 0.519880 0.250609 0.482722 0.044 Uiso 1 1 calc R U . . .
H35B H 0.534846 0.319827 0.547122 0.044 Uiso 1 1 calc R U . . .
H35C H 0.534154 0.354506 0.445297 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3520(3) 0.4814(2) 0.5656(2) 0.0313(6) Uani 1 1 d . . . . .
H36A H 0.379131 0.518916 0.512087 0.047 Uiso 1 1 calc R U . . .
H36B H 0.385424 0.480801 0.611937 0.047 Uiso 1 1 calc R U . . .
H36C H 0.273156 0.513241 0.591584 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3740(2) 0.2270(2) 0.84598(17) 0.0242(5) Uani 1 1 d . . . . .
H37A H 0.433545 0.254479 0.829089 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2859(3) 0.2833(3) 0.9318(2) 0.0360(7) Uani 1 1 d . . . . .
H38A H 0.258127 0.354764 0.918494 0.054 Uiso 1 1 calc R U . . .
H38B H 0.316516 0.273871 0.981762 0.054 Uiso 1 1 calc R U . . .
H38C H 0.226691 0.257358 0.950147 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4219(3) 0.1152(2) 0.8644(2) 0.0357(7) Uani 1 1 d . . . . .
H39A H 0.454882 0.105990 0.912730 0.054 Uiso 1 1 calc R U . . .
H39B H 0.477181 0.080912 0.808052 0.054 Uiso 1 1 calc R U . . .
H39C H 0.364273 0.087111 0.884140 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1195(2) 0.1788(2) 0.71153(18) 0.0223(5) Uani 1 1 d . . . . .
H40A H 0.105421 0.181586 0.652001 0.027 Uiso 1 1 calc R U . . .
C41 C 0.0149(2) 0.2436(3) 0.7818(2) 0.0361(7) Uani 1 1 d . . . . .
H41A H -0.040427 0.213462 0.794574 0.054 Uiso 1 1 calc R U . . .
H41B H -0.010740 0.310817 0.757205 0.054 Uiso 1 1 calc R U . . .
H41C H 0.028874 0.248118 0.838772 0.054 Uiso 1 1 calc R U . . .
C42 C 0.1538(3) 0.0694(2) 0.7413(2) 0.0357(7) Uani 1 1 d . . . . .
H42A H 0.099339 0.041917 0.742350 0.054 Uiso 1 1 calc R U . . .
H42B H 0.160242 0.065641 0.802765 0.054 Uiso 1 1 calc R U . . .
H42C H 0.223918 0.030735 0.697746 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2495(3) 0.2418(3) 0.19566(19) 0.0344(7) Uani 1 1 d . . . . .
C44 C 0.2732(4) 0.1409(3) 0.1588(3) 0.0581(11) Uani 1 1 d . . . . .
H44A H 0.316001 0.135885 0.093529 0.087 Uiso 1 1 calc R U . . .
H44B H 0.204874 0.132293 0.166273 0.087 Uiso 1 1 calc R U . . .
H44C H 0.314019 0.088739 0.192613 0.087 Uiso 1 1 calc R U . . .
O8 O 0.0936(4) 0.7235(3) 0.6346(3) 0.1017(13) Uani 1 1 d . U . . .
H8C H 0.053000 0.754543 0.685074 0.152 Uiso 1 1 d R U . . .
C45 C 0.1846(5) 0.7643(5) 0.5916(5) 0.0877(16) Uani 1 1 d . U . . .
H45A H 0.226347 0.758316 0.633492 0.105 Uiso 0.674(17) 1 calc R U P A 1
H45B H 0.234506 0.730094 0.532570 0.105 Uiso 0.674(17) 1 calc R U P A 1
H45C H 0.251678 0.709900 0.595190 0.105 Uiso 0.326(17) 1 calc R U P A 2
H45D H 0.191886 0.772567 0.525562 0.105 Uiso 0.326(17) 1 calc R U P A 2
C46 C 0.1239(12) 0.8678(10) 0.5782(10) 0.132(5) Uani 0.674(17) 1 d . U P A 1
H46A H 0.174014 0.903543 0.550244 0.198 Uiso 0.674(17) 1 calc R U P A 1
H46B H 0.082275 0.871046 0.537686 0.198 Uiso 0.674(17) 1 calc R U P A 1
H46C H 0.074192 0.899000 0.637651 0.198 Uiso 0.674(17) 1 calc R U P A 1
C46A C 0.1879(16) 0.8498(13) 0.6188(13) 0.081(7) Uani 0.326(17) 1 d . U P A 2
H46D H 0.254936 0.859514 0.580200 0.122 Uiso 0.326(17) 1 calc R U P A 2
H46E H 0.125433 0.907149 0.612748 0.122 Uiso 0.326(17) 1 calc R U P A 2
H46F H 0.185839 0.843838 0.683092 0.122 Uiso 0.326(17) 1 calc R U P A 2
H1O5 H 0.128(3) 0.394(3) 0.293(3) 0.034(11) Uiso 1 1 d . . . B 2
H2O5 H 0.111(4) 0.477(4) 0.329(3) 0.055(13) Uiso 1 1 d . . . C 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 N1 2.007(2) . ?
Co1 O6 2.023(2) . ?
Co1 N4 2.053(2) . ?
Co1 N3 2.082(2) . ?
Co1 O5 2.127(2) . ?
K1 O8 2.614(4) . ?
K1 O1 2.6595(19) . ?
K1 O2 2.712(2) 2_566 ?
K1 O3 2.798(2) . ?
K1 O5 2.847(2) 2_566 ?
K1 O4 3.274(3) . ?
K1 S2 3.5412(9) . ?
K1 S1 3.6401(9) 2_566 ?
K1 K1 4.6053(12) 2_566 ?
S1 O2 1.4471(19) . ?
S1 O1 1.4496(19) . ?
S1 N1 1.597(2) . ?
S1 C28 1.799(3) . ?
S2 O4 1.432(2) . ?
S2 O3 1.452(2) . ?
S2 N4 1.603(2) . ?
S2 C13 1.800(3) . ?
O5 H1O5 0.73(4) . ?
O5 H2O5 0.89(5) . ?
O6 C43 1.256(4) . ?
O7 C43 1.259(4) . ?
N1 C1 1.401(3) . ?
N2 N3 1.267(3) . ?
N2 C6 1.408(3) . ?
N3 C7 1.413(3) . ?
N4 C12 1.406(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.390(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.398(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.379(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.409(4) . ?
C11 H11A 0.9500 . ?
C13 C14 1.411(4) . ?
C13 C18 1.418(4) . ?
C14 C15 1.396(4) . ?
C14 C19 1.530(4) . ?
C15 C16 1.386(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C22 1.526(4) . ?
C17 C18 1.392(4) . ?
C17 H17A 0.9500 . ?
C18 C25 1.527(4) . ?
C19 C21 1.530(5) . ?
C19 C20 1.533(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.459(5) . ?
C22 C24 1.500(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(5) . ?
C25 C27 1.553(5) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.415(3) . ?
C28 C33 1.421(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.535(3) . ?
C30 C31 1.387(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C37 1.513(4) . ?
C32 C33 1.390(4) . ?
C32 H32A 0.9500 . ?
C33 C40 1.534(3) . ?
C34 C35 1.527(4) . ?
C34 C36 1.537(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.528(4) . ?
C37 C39 1.531(4) . ?
C37 H37A 1.0000 . ?
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 C41 1.530(4) . ?
C40 C42 1.531(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.500(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O8 C45 1.522(7) . ?
O8 H8C 0.8500 . ?
C45 C46A 1.368(18) . ?
C45 C46 1.447(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?

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
N1 Co1 O6 100.50(8) . . ?
N1 Co1 N4 130.88(9) . . ?
O6 Co1 N4 122.52(8) . . ?
N1 Co1 N3 81.64(8) . . ?
O6 Co1 N3 86.52(8) . . ?
N4 Co1 N3 78.79(9) . . ?
N1 Co1 O5 99.08(8) . . ?
O6 Co1 O5 89.91(10) . . ?
N4 Co1 O5 103.16(9) . . ?
N3 Co1 O5 176.43(10) . . ?
O8 K1 O1 119.06(12) . . ?
O8 K1 O2 116.47(12) . 2_566 ?
O1 K1 O2 124.08(6) . 2_566 ?
O8 K1 O3 129.58(12) . . ?
O1 K1 O3 77.66(6) . . ?
O2 K1 O3 72.54(6) 2_566 . ?
O8 K1 O5 96.91(12) . 2_566 ?
O1 K1 O5 88.37(7) . 2_566 ?
O2 K1 O5 79.05(6) 2_566 2_566 ?
O3 K1 O5 132.58(8) . 2_566 ?
O8 K1 O4 85.73(11) . . ?
O1 K1 O4 85.09(6) . . ?
O2 K1 O4 105.20(6) 2_566 . ?
O3 K1 O4 46.31(7) . . ?
O5 K1 O4 173.43(7) 2_566 . ?
O8 K1 S2 109.23(11) . . ?
O1 K1 S2 77.51(4) . . ?
O2 K1 S2 90.62(4) 2_566 . ?
O3 K1 S2 22.86(5) . . ?
O5 K1 S2 153.80(6) 2_566 . ?
O4 K1 S2 23.84(4) . . ?
O8 K1 S1 125.71(11) . 2_566 ?
O1 K1 S1 110.03(5) . 2_566 ?
O2 K1 S1 20.36(4) 2_566 2_566 ?
O3 K1 S1 80.88(5) . 2_566 ?
O5 K1 S1 61.68(5) 2_566 2_566 ?
O4 K1 S1 121.39(5) . 2_566 ?
S2 K1 S1 102.38(2) . 2_566 ?
O8 K1 K1 154.65(11) . 2_566 ?
O1 K1 K1 52.31(5) . 2_566 ?
O2 K1 K1 74.45(5) 2_566 2_566 ?
O3 K1 K1 74.68(5) . 2_566 ?
O5 K1 K1 61.38(6) 2_566 2_566 ?
O4 K1 K1 114.52(5) . 2_566 ?
S2 K1 K1 92.73(2) . 2_566 ?
S1 K1 K1 57.886(16) 2_566 2_566 ?
O2 S1 O1 113.69(12) . . ?
O2 S1 N1 112.81(11) . . ?
O1 S1 N1 105.37(11) . . ?
O2 S1 C28 110.48(11) . . ?
O1 S1 C28 107.00(11) . . ?
N1 S1 C28 107.07(11) . . ?
O2 S1 K1 40.70(8) . 2_566 ?
O1 S1 K1 78.82(8) . 2_566 ?
N1 S1 K1 104.90(8) . 2_566 ?
C28 S1 K1 144.38(8) . 2_566 ?
O4 S2 O3 114.64(16) . . ?
O4 S2 N4 110.31(13) . . ?
O3 S2 N4 106.93(13) . . ?
O4 S2 C13 108.44(13) . . ?
O3 S2 C13 106.65(12) . . ?
N4 S2 C13 109.74(12) . . ?
O4 S2 K1 67.56(11) . . ?
O3 S2 K1 48.45(10) . . ?
N4 S2 K1 114.49(8) . . ?
C13 S2 K1 133.93(9) . . ?
S1 O1 K1 165.43(12) . . ?
S1 O2 K1 118.94(10) . 2_566 ?
S2 O3 K1 108.69(14) . . ?
S2 O4 K1 88.60(13) . . ?
Co1 O5 K1 131.54(9) . 2_566 ?
Co1 O5 H1O5 98(3) . . ?
K1 O5 H1O5 106(3) 2_566 . ?
Co1 O5 H2O5 103(3) . . ?
K1 O5 H2O5 110(3) 2_566 . ?
H1O5 O5 H2O5 105(4) . . ?
C43 O6 Co1 129.4(2) . . ?
C1 N1 S1 122.06(17) . . ?
C1 N1 Co1 118.69(16) . . ?
S1 N1 Co1 117.82(12) . . ?
N3 N2 C6 117.4(2) . . ?
N2 N3 C7 116.2(2) . . ?
N2 N3 Co1 129.21(17) . . ?
C7 N3 Co1 114.51(16) . . ?
C12 N4 S2 119.38(18) . . ?
C12 N4 Co1 114.95(16) . . ?
S2 N4 Co1 123.44(12) . . ?
C2 C1 N1 123.5(2) . . ?
C2 C1 C6 117.2(2) . . ?
N1 C1 C6 119.2(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 N2 113.3(2) . . ?
C5 C6 C1 119.7(2) . . ?
N2 C6 C1 126.5(2) . . ?
C8 C7 C12 121.6(2) . . ?
C8 C7 N3 123.7(2) . . ?
C12 C7 N3 114.6(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
N4 C12 C7 116.5(2) . . ?
N4 C12 C11 126.2(2) . . ?
C7 C12 C11 117.3(2) . . ?
C14 C13 C18 120.7(2) . . ?
C14 C13 S2 119.15(19) . . ?
C18 C13 S2 120.2(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C19 116.4(2) . . ?
C13 C14 C19 125.5(2) . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 C22 119.6(3) . . ?
C17 C16 C22 122.8(3) . . ?
C16 C17 C18 123.3(3) . . ?
C16 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C17 C18 C13 117.2(2) . . ?
C17 C18 C25 117.2(2) . . ?
C13 C18 C25 125.5(2) . . ?
C21 C19 C14 111.9(3) . . ?
C21 C19 C20 110.3(3) . . ?
C14 C19 C20 110.6(2) . . ?
C21 C19 H19A 108.0 . . ?
C14 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.7(3) . . ?
C23 C22 C16 112.5(3) . . ?
C24 C22 C16 113.4(2) . . ?
C23 C22 H22A 106.6 . . ?
C24 C22 H22A 106.6 . . ?
C16 C22 H22A 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C18 111.6(3) . . ?
C26 C25 C27 108.4(3) . . ?
C18 C25 C27 110.5(3) . . ?
C26 C25 H25A 108.8 . . ?
C18 C25 H25A 108.8 . . ?
C27 C25 H25A 108.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 120.9(2) . . ?
C29 C28 S1 116.38(18) . . ?
C33 C28 S1 122.64(19) . . ?
C30 C29 C28 117.9(2) . . ?
C30 C29 C34 115.6(2) . . ?
C28 C29 C34 126.5(2) . . ?
C31 C30 C29 122.7(2) . . ?
C31 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C30 C31 C32 117.8(2) . . ?
C30 C31 C37 121.3(2) . . ?
C32 C31 C37 120.9(2) . . ?
C31 C32 C33 123.3(2) . . ?
C31 C32 H32A 118.3 . . ?
C33 C32 H32A 118.4 . . ?
C32 C33 C28 117.4(2) . . ?
C32 C33 C40 115.5(2) . . ?
C28 C33 C40 127.1(2) . . ?
C35 C34 C29 111.0(2) . . ?
C35 C34 C36 110.8(2) . . ?
C29 C34 C36 110.9(2) . . ?
C35 C34 H34A 108.0 . . ?
C29 C34 H34A 108.0 . . ?
C36 C34 H34A 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 C38 110.7(2) . . ?
C31 C37 C39 111.2(2) . . ?
C38 C37 C39 111.3(2) . . ?
C31 C37 H37A 107.8 . . ?
C38 C37 H37A 107.8 . . ?
C39 C37 H37A 107.8 . . ?
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 . . ?
C41 C40 C42 111.2(2) . . ?
C41 C40 C33 109.4(2) . . ?
C42 C40 C33 112.1(2) . . ?
C41 C40 H40A 108.0 . . ?
C42 C40 H40A 108.0 . . ?
C33 C40 H40A 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O7 123.6(3) . . ?
O6 C43 C44 117.4(3) . . ?
O7 C43 C44 119.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O8 K1 117.7(3) . . ?
C45 O8 H8C 108.6 . . ?
K1 O8 H8C 131.0 . . ?
C46A C45 O8 125.4(9) . . ?
C46 C45 O8 101.0(7) . . ?
C46 C45 H45A 111.6 . . ?
O8 C45 H45A 111.6 . . ?
C46 C45 H45B 111.6 . . ?
O8 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
C46A C45 H45C 106.0 . . ?
O8 C45 H45C 106.0 . . ?
C46A C45 H45D 106.0 . . ?
O8 C45 H45D 106.0 . . ?
H45C C45 H45D 106.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?

_refine_diff_density_max         1.644
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.083


####################################################################### 
# 
# 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_FO6457
_database_code_depnum_ccdc_archive 'CCDC 1986222'
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H124 Co2 N8 Na2 O14 S4 [+ solvent]'
_chemical_formula_sum            'C92 H124 Co2 N8 Na2 O14 S4'
_chemical_formula_weight         1858.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.6152(4)
_cell_length_b                   14.7527(4)
_cell_length_c                   15.6217(5)
_cell_angle_alpha                71.507(1)
_cell_angle_beta                 82.660(2)
_cell_angle_gamma                64.815(1)
_cell_volume                     2890.57(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    35063
_cell_measurement_theta_min      1.704
_cell_measurement_theta_max      27.480

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.420
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-source
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35063
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13062
_reflns_number_gt                9545
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0945P)²+9.6261P] 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         13062
_refine_ls_number_parameters     560
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2180
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.084
_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 0.38268(5) 0.28387(5) 0.34226(4) 0.03449(18) Uani 1 1 d . . . . .
S1 S 0.61102(8) 0.26126(9) 0.31853(7) 0.0332(2) Uani 1 1 d . . . . .
S2 S 0.33745(7) 0.19586(8) 0.53937(7) 0.0270(2) Uani 1 1 d . . . . .
Na1 Na 0.59024(12) 0.04492(13) 0.48923(13) 0.0353(4) Uani 1 1 d . . . . .
O1 O 0.6182(2) 0.1556(3) 0.3558(2) 0.0454(8) Uani 1 1 d . . . . .
O2 O 0.6516(2) 0.2996(3) 0.3716(2) 0.0427(8) Uani 1 1 d . . . . .
O3 O 0.4446(2) 0.1719(2) 0.5320(2) 0.0321(6) Uani 1 1 d . . . . .
O4 O 0.3138(2) 0.1057(2) 0.5578(2) 0.0317(6) Uani 1 1 d . . . . .
O5 O 0.4519(3) 0.0892(3) 0.3844(3) 0.0519(10) Uani 1 1 d . . . . .
O6 O 0.3760(3) 0.2059(3) 0.2647(3) 0.0545(9) Uani 1 1 d . . . . .
O7 O 0.7185(3) 0.0119(3) 0.5806(3) 0.0536(10) Uani 1 1 d . . . . .
N1 N 0.4920(3) 0.3352(3) 0.2994(2) 0.0299(7) Uani 1 1 d . . . . .
N2 N 0.2976(3) 0.4435(3) 0.3062(2) 0.0300(7) Uani 1 1 d . . . . .
N3 N 0.2038(3) 0.4968(3) 0.3174(2) 0.0347(8) Uani 1 1 d . . . . .
N4 N 0.2885(2) 0.2835(3) 0.4455(2) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.4595(3) 0.4443(3) 0.2659(3) 0.0291(8) Uani 1 1 d . . . . .
C2 C 0.5202(4) 0.4998(4) 0.2305(3) 0.0354(10) Uani 1 1 d . . . . .
H2A H 0.591416 0.462356 0.229052 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4788(4) 0.6068(4) 0.1979(3) 0.0388(10) Uani 1 1 d . . . . .
H3A H 0.521867 0.642061 0.173937 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3759(4) 0.6644(4) 0.1991(3) 0.0456(12) Uani 1 1 d . . . . .
H4A H 0.348128 0.738700 0.176274 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3137(4) 0.6125(4) 0.2339(3) 0.0384(10) Uani 1 1 d . . . . .
H5A H 0.242651 0.651331 0.235439 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3545(3) 0.5035(3) 0.2669(3) 0.0282(8) Uani 1 1 d . . . . .
C7 C 0.1463(3) 0.4419(4) 0.3678(3) 0.0326(9) Uani 1 1 d . . . . .
C8 C 0.0420(3) 0.5020(4) 0.3549(3) 0.0409(11) Uani 1 1 d . . . . .
H8A H 0.018332 0.568961 0.311247 0.049 Uiso 1 1 calc R U . . .
C9 C -0.0266(3) 0.4656(4) 0.4044(4) 0.0455(12) Uani 1 1 d . . . . .
H9A H -0.097116 0.505731 0.393618 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0082(3) 0.3698(4) 0.4701(4) 0.0421(11) Uani 1 1 d . . . . .
H10A H -0.038827 0.345126 0.505779 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1117(3) 0.3088(4) 0.4847(3) 0.0366(10) Uani 1 1 d . . . . .
H11A H 0.133852 0.243132 0.530097 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1838(3) 0.3426(3) 0.4335(3) 0.0289(9) Uani 1 1 d . . . . .
C13 C 0.6787(3) 0.2685(3) 0.2131(3) 0.0319(9) Uani 1 1 d . . . . .
C14 C 0.7799(3) 0.2542(4) 0.2155(3) 0.0410(11) Uani 1 1 d . . . . .
C15 C 0.8268(4) 0.2795(6) 0.1325(4) 0.0609(17) Uani 1 1 d . . . . .
H15A H 0.894584 0.271902 0.133043 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7781(5) 0.3154(5) 0.0489(3) 0.0611(18) Uani 1 1 d D . . . .
C17 C 0.6827(4) 0.3157(4) 0.0511(3) 0.0440(12) Uani 1 1 d . . . . .
H17A H 0.650762 0.333606 -0.004781 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6310(3) 0.2914(4) 0.1301(3) 0.0338(9) Uani 1 1 d . . . . .
C19 C 0.8453(4) 0.2066(5) 0.3007(4) 0.0490(13) Uani 1 1 d . . . . .
H19A H 0.805666 0.181275 0.352426 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8708(5) 0.2885(5) 0.3221(5) 0.0626(17) Uani 1 1 d . . . . .
H20A H 0.808120 0.348714 0.326136 0.094 Uiso 1 1 calc R U . . .
H20B H 0.912960 0.311815 0.273955 0.094 Uiso 1 1 calc R U . . .
H20C H 0.907581 0.257093 0.379689 0.094 Uiso 1 1 calc R U . . .
C21 C 0.9417(4) 0.1125(6) 0.2927(5) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.975825 0.075423 0.351635 0.109 Uiso 1 1 calc R U . . .
H21B H 0.986690 0.136548 0.248695 0.109 Uiso 1 1 calc R U . . .
H21C H 0.924440 0.065009 0.272748 0.109 Uiso 1 1 calc R U . . .
C22 C 0.8170(6) 0.3593(6) -0.0422(4) 0.046(2) Uani 0.643(7) 1 d D . P A 1
H22A H 0.758933 0.393288 -0.085599 0.055 Uiso 0.643(7) 1 calc R U P A 1
C23 C 0.8965(8) 0.2662(8) -0.0723(7) 0.080(3) Uani 0.643(7) 1 d D . P A 1
H23A H 0.923113 0.292336 -0.131278 0.120 Uiso 0.643(7) 1 calc R U P A 1
H23B H 0.951838 0.226108 -0.027923 0.120 Uiso 0.643(7) 1 calc R U P A 1
H23C H 0.865091 0.220930 -0.076735 0.120 Uiso 0.643(7) 1 calc R U P A 1
C24 C 0.8552(8) 0.4438(8) -0.0479(7) 0.060(2) Uani 0.643(7) 1 d D . P A 1
H24A H 0.878640 0.467014 -0.109203 0.090 Uiso 0.643(7) 1 calc R U P A 1
H24B H 0.800075 0.503638 -0.032925 0.090 Uiso 0.643(7) 1 calc R U P A 1
H24C H 0.911282 0.414382 -0.005013 0.090 Uiso 0.643(7) 1 calc R U P A 1
C22A C 0.8517(9) 0.3043(12) -0.0277(8) 0.046(2) Uani 0.357(7) 1 d D . P A 2
H22B H 0.825681 0.283150 -0.071031 0.055 Uiso 0.357(7) 1 calc R U P A 2
C23A C 0.9664(10) 0.2368(17) -0.0163(12) 0.080(3) Uani 0.357(7) 1 d D . P A 2
H23D H 0.998136 0.242161 -0.075863 0.120 Uiso 0.357(7) 1 calc R U P A 2
H23E H 0.995565 0.261864 0.019597 0.120 Uiso 0.357(7) 1 calc R U P A 2
H23F H 0.978363 0.163588 0.014447 0.120 Uiso 0.357(7) 1 calc R U P A 2
C24A C 0.8279(15) 0.4219(12) -0.0681(13) 0.060(2) Uani 0.357(7) 1 d D . P A 2
H24D H 0.869976 0.432123 -0.121296 0.090 Uiso 0.357(7) 1 calc R U P A 2
H24E H 0.756399 0.460707 -0.085605 0.090 Uiso 0.357(7) 1 calc R U P A 2
H24F H 0.842360 0.447586 -0.022944 0.090 Uiso 0.357(7) 1 calc R U P A 2
C25 C 0.5327(3) 0.2846(4) 0.1207(3) 0.0363(10) Uani 1 1 d . . . . .
H25A H 0.507464 0.260394 0.182635 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5490(4) 0.2044(4) 0.0705(3) 0.0434(11) Uani 1 1 d . . . . .
H26A H 0.485991 0.196130 0.070291 0.065 Uiso 1 1 calc R U . . .
H26B H 0.602246 0.136818 0.101132 0.065 Uiso 1 1 calc R U . . .
H26C H 0.569202 0.229262 0.008269 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4506(4) 0.3905(4) 0.0704(3) 0.0456(12) Uani 1 1 d . . . . .
H27A H 0.387821 0.382460 0.068267 0.068 Uiso 1 1 calc R U . . .
H27B H 0.473004 0.414394 0.008792 0.068 Uiso 1 1 calc R U . . .
H27C H 0.438704 0.442153 0.102103 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2902(3) 0.2564(3) 0.6279(3) 0.0288(8) Uani 1 1 d . . . . .
C29 C 0.2318(3) 0.2224(4) 0.6998(3) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.2109(4) 0.2671(4) 0.7699(3) 0.0436(11) Uani 1 1 d . . . . .
H30A H 0.173487 0.244117 0.819839 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2419(4) 0.3437(4) 0.7708(3) 0.0445(11) Uani 1 1 d . . . . .
C32 C 0.2947(3) 0.3780(4) 0.6975(3) 0.0371(10) Uani 1 1 d . . . . .
H32A H 0.314301 0.431839 0.696977 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3206(3) 0.3379(3) 0.6248(3) 0.0298(9) Uani 1 1 d . . . . .
C34 C 0.1939(4) 0.1376(4) 0.7109(3) 0.0389(10) Uani 1 1 d . . . . .
H34A H 0.195922 0.127267 0.650362 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2637(5) 0.0327(4) 0.7750(4) 0.0561(14) Uani 1 1 d . . . . .
H35A H 0.235103 -0.018988 0.785067 0.084 Uiso 1 1 calc R U . . .
H35B H 0.269718 0.042767 0.832785 0.084 Uiso 1 1 calc R U . . .
H35C H 0.330754 0.007656 0.747938 0.084 Uiso 1 1 calc R U . . .
C36 C 0.0849(4) 0.1681(5) 0.7444(5) 0.0595(16) Uani 1 1 d . . . . .
H36A H 0.061116 0.115773 0.742701 0.089 Uiso 1 1 calc R U . . .
H36B H 0.041576 0.236880 0.705412 0.089 Uiso 1 1 calc R U . . .
H36C H 0.082039 0.171187 0.806461 0.089 Uiso 1 1 calc R U . . .
C37 C 0.2187(6) 0.3867(8) 0.8508(5) 0.0896(15) Uani 1 1 d . . . . .
H37A H 0.243258 0.443871 0.832477 0.108 Uiso 1 1 calc R U . . .
C38 C 0.1060(6) 0.4419(8) 0.8619(5) 0.0896(15) Uani 1 1 d . . . . .
H38A H 0.093046 0.477873 0.908139 0.134 Uiso 1 1 calc R U . . .
H38B H 0.076181 0.390503 0.880430 0.134 Uiso 1 1 calc R U . . .
H38C H 0.075800 0.493289 0.804445 0.134 Uiso 1 1 calc R U . . .
C39 C 0.2887(6) 0.3031(8) 0.9301(5) 0.0896(15) Uani 1 1 d . . . . .
H39A H 0.358734 0.277807 0.909316 0.134 Uiso 1 1 calc R U . . .
H39B H 0.268397 0.244345 0.952794 0.134 Uiso 1 1 calc R U . . .
H39C H 0.283206 0.333967 0.978586 0.134 Uiso 1 1 calc R U . . .
C40 C 0.3786(3) 0.3838(4) 0.5483(3) 0.0343(9) Uani 1 1 d . . . . .
H40A H 0.384109 0.353008 0.498278 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3226(4) 0.5023(4) 0.5111(4) 0.0459(12) Uani 1 1 d . . . . .
H41A H 0.357653 0.528204 0.457622 0.069 Uiso 1 1 calc R U . . .
H41B H 0.320836 0.535103 0.557230 0.069 Uiso 1 1 calc R U . . .
H41C H 0.253374 0.519792 0.494478 0.069 Uiso 1 1 calc R U . . .
C42 C 0.4865(4) 0.3537(5) 0.5781(4) 0.0506(13) Uani 1 1 d . . . . .
H42A H 0.524550 0.376576 0.525792 0.076 Uiso 1 1 calc R U . . .
H42B H 0.520055 0.277467 0.603926 0.076 Uiso 1 1 calc R U . . .
H42C H 0.483611 0.387710 0.623591 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4236(4) 0.1097(4) 0.3135(4) 0.0478(13) Uani 1 1 d . . . . .
C44 C 0.4382(5) 0.0262(5) 0.2655(5) 0.0637(16) Uani 1 1 d . . . . .
H44A H 0.372820 0.039806 0.242491 0.096 Uiso 1 1 calc R U . . .
H44B H 0.465681 -0.043967 0.308767 0.096 Uiso 1 1 calc R U . . .
H44C H 0.485181 0.030296 0.215211 0.096 Uiso 1 1 calc R U . . .
C45 C 0.8142(4) -0.0732(4) 0.5849(4) 0.0560(15) Uani 1 1 d . . . . .
H45A H 0.804218 -0.136628 0.588377 0.067 Uiso 1 1 calc R U . . .
H45B H 0.850321 -0.087578 0.640347 0.067 Uiso 1 1 calc R U . . .
C46 C 0.8766(5) -0.0512(5) 0.5053(6) 0.073(2) Uani 1 1 d . . . . .
H46A H 0.939278 -0.113746 0.507691 0.109 Uiso 1 1 calc R U . . .
H46B H 0.892800 0.006786 0.505302 0.109 Uiso 1 1 calc R U . . .
H46C H 0.838909 -0.031919 0.450034 0.109 Uiso 1 1 calc R U . . .


_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 O6 1.952(4) . ?
Co1 N4 1.982(3) . ?
Co1 N1 2.002(3) . ?
Co1 N2 2.062(4) . ?
S1 O2 1.437(4) . ?
S1 O1 1.442(3) . ?
S1 N1 1.617(4) . ?
S1 C13 1.807(4) . ?
S2 O4 1.447(3) . ?
S2 O3 1.450(3) . ?
S2 N4 1.616(4) . ?
S2 C28 1.790(4) . ?
Na1 O7 2.292(4) . ?
Na1 O1 2.317(4) . ?
Na1 O3 2.350(3) . ?
Na1 O4 2.359(3) 2_656 ?
Na1 O5 2.497(4) . ?
Na1 O5 2.538(5) 2_656 ?
Na1 Na1 3.361(3) 2_656 ?
O5 C43 1.136(7) . ?
O6 C43 1.300(6) . ?
O7 C45 1.419(6) . ?
N1 C1 1.403(5) . ?
N2 N3 1.279(5) . ?
N2 C6 1.415(5) . ?
N3 C7 1.410(6) . ?
N4 C12 1.405(5) . ?
C1 C2 1.402(6) . ?
C1 C6 1.408(6) . ?
C2 C3 1.369(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.402(6) . ?
C7 C12 1.416(6) . ?
C8 C9 1.374(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.406(6) . ?
C11 H11A 0.9500 . ?
C13 C14 1.405(6) . ?
C13 C18 1.427(6) . ?
C14 C15 1.404(8) . ?
C14 C19 1.530(7) . ?
C15 C16 1.404(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(7) . ?
C16 C22A 1.504(4) . ?
C16 C22 1.514(4) . ?
C17 C18 1.391(6) . ?
C17 H17A 0.9500 . ?
C18 C25 1.511(6) . ?
C19 C21 1.526(7) . ?
C19 C20 1.544(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.539(4) . ?
C22 C24 1.544(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A C23A 1.541(4) . ?
C22A C24A 1.542(4) . ?
C22A H22B 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C27 1.538(7) . ?
C25 C26 1.540(7) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.416(6) . ?
C28 C33 1.434(6) . ?
C29 C30 1.390(6) . ?
C29 C34 1.525(6) . ?
C30 C31 1.389(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(7) . ?
C31 C37 1.512(8) . ?
C32 C33 1.382(6) . ?
C32 H32A 0.9500 . ?
C33 C40 1.523(6) . ?
C34 C36 1.530(7) . ?
C34 C35 1.541(7) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.511(11) . ?
C37 C39 1.544(12) . ?
C37 H37A 1.0000 . ?
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 C41 1.525(6) . ?
C40 C42 1.536(6) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.564(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.480(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O6 Co1 N4 113.34(15) . . ?
O6 Co1 N1 109.67(15) . . ?
N4 Co1 N1 136.82(14) . . ?
O6 Co1 N2 118.05(16) . . ?
N4 Co1 N2 83.50(14) . . ?
N1 Co1 N2 79.83(14) . . ?
O2 S1 O1 117.4(2) . . ?
O2 S1 N1 109.6(2) . . ?
O1 S1 N1 105.90(19) . . ?
O2 S1 C13 106.5(2) . . ?
O1 S1 C13 107.6(2) . . ?
N1 S1 C13 109.68(19) . . ?
O4 S2 O3 114.25(18) . . ?
O4 S2 N4 112.78(18) . . ?
O3 S2 N4 104.95(18) . . ?
O4 S2 C28 109.85(19) . . ?
O3 S2 C28 106.96(18) . . ?
N4 S2 C28 107.65(18) . . ?
O7 Na1 O1 102.48(15) . . ?
O7 Na1 O3 106.11(14) . . ?
O1 Na1 O3 96.82(12) . . ?
O7 Na1 O4 92.26(13) . 2_656 ?
O1 Na1 O4 92.70(13) . 2_656 ?
O3 Na1 O4 156.85(13) . 2_656 ?
O7 Na1 O5 176.94(16) . . ?
O1 Na1 O5 74.62(14) . . ?
O3 Na1 O5 73.51(12) . . ?
O4 Na1 O5 88.88(13) 2_656 . ?
O7 Na1 O5 86.73(15) . 2_656 ?
O1 Na1 O5 168.97(15) . 2_656 ?
O3 Na1 O5 86.27(12) . 2_656 ?
O4 Na1 O5 80.73(12) 2_656 2_656 ?
O5 Na1 O5 96.26(15) . 2_656 ?
O7 Na1 Na1 134.34(14) . 2_656 ?
O1 Na1 Na1 122.97(13) . 2_656 ?
O3 Na1 Na1 74.93(9) . 2_656 ?
O4 Na1 Na1 82.17(10) 2_656 2_656 ?
O5 Na1 Na1 48.65(11) . 2_656 ?
O5 Na1 Na1 47.61(9) 2_656 2_656 ?
S1 O1 Na1 140.5(2) . . ?
S2 O3 Na1 136.75(19) . . ?
S2 O4 Na1 125.48(17) . 2_656 ?
C43 O5 Na1 150.2(4) . . ?
C43 O5 Na1 118.9(3) . 2_656 ?
Na1 O5 Na1 83.74(15) . 2_656 ?
C43 O6 Co1 101.6(4) . . ?
C45 O7 Na1 122.1(3) . . ?
C1 N1 S1 119.8(3) . . ?
C1 N1 Co1 115.7(3) . . ?
S1 N1 Co1 123.5(2) . . ?
N3 N2 C6 115.1(4) . . ?
N3 N2 Co1 131.0(3) . . ?
C6 N2 Co1 113.9(3) . . ?
N2 N3 C7 117.7(4) . . ?
C12 N4 S2 122.2(3) . . ?
C12 N4 Co1 121.5(3) . . ?
S2 N4 Co1 115.32(18) . . ?
C2 C1 N1 127.0(4) . . ?
C2 C1 C6 117.1(4) . . ?
N1 C1 C6 115.9(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 N2 124.7(4) . . ?
C1 C6 N2 114.5(4) . . ?
C8 C7 N3 112.5(4) . . ?
C8 C7 C12 120.7(4) . . ?
N3 C7 C12 126.4(4) . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
N4 C12 C11 123.2(4) . . ?
N4 C12 C7 119.9(4) . . ?
C11 C12 C7 116.8(4) . . ?
C14 C13 C18 121.0(4) . . ?
C14 C13 S1 117.3(3) . . ?
C18 C13 S1 121.7(3) . . ?
C15 C14 C13 117.5(5) . . ?
C15 C14 C19 117.2(4) . . ?
C13 C14 C19 125.3(5) . . ?
C14 C15 C16 123.1(5) . . ?
C14 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C17 C16 C15 116.4(4) . . ?
C17 C16 C22A 126.0(8) . . ?
C15 C16 C22A 112.3(8) . . ?
C17 C16 C22 117.2(6) . . ?
C15 C16 C22 126.3(5) . . ?
C16 C17 C18 124.0(5) . . ?
C16 C17 H17A 118.0 . . ?
C18 C17 H17A 118.0 . . ?
C17 C18 C13 117.0(4) . . ?
C17 C18 C25 117.1(4) . . ?
C13 C18 C25 125.7(4) . . ?
C21 C19 C14 111.0(5) . . ?
C21 C19 C20 110.7(4) . . ?
C14 C19 C20 111.7(5) . . ?
C21 C19 H19A 107.8 . . ?
C14 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 107.6(6) . . ?
C16 C22 C24 115.8(6) . . ?
C23 C22 C24 112.9(8) . . ?
C16 C22 H22A 106.6 . . ?
C23 C22 H22A 106.6 . . ?
C24 C22 H22A 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C22A C23A 124.6(11) . . ?
C16 C22A C24A 96.3(10) . . ?
C23A C22A C24A 111.8(14) . . ?
C16 C22A H22B 107.6 . . ?
C23A C22A H22B 107.6 . . ?
C24A C22A H22B 107.6 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C18 C25 C27 112.7(4) . . ?
C18 C25 C26 110.7(4) . . ?
C27 C25 C26 108.5(4) . . ?
C18 C25 H25A 108.3 . . ?
C27 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.7(4) . . ?
C29 C28 S2 122.6(3) . . ?
C33 C28 S2 115.6(3) . . ?
C30 C29 C28 116.6(4) . . ?
C30 C29 C34 116.3(4) . . ?
C28 C29 C34 127.0(4) . . ?
C31 C30 C29 123.4(5) . . ?
C31 C30 H30A 118.3 . . ?
C29 C30 H30A 118.3 . . ?
C32 C31 C30 118.0(5) . . ?
C32 C31 C37 121.6(5) . . ?
C30 C31 C37 120.4(6) . . ?
C31 C32 C33 123.3(4) . . ?
C31 C32 H32A 118.3 . . ?
C33 C32 H32A 118.3 . . ?
C32 C33 C28 116.9(4) . . ?
C32 C33 C40 117.5(4) . . ?
C28 C33 C40 125.6(4) . . ?
C29 C34 C36 112.6(4) . . ?
C29 C34 C35 110.8(4) . . ?
C36 C34 C35 109.9(4) . . ?
C29 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C35 C34 H34A 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C31 111.0(6) . . ?
C38 C37 C39 122.1(7) . . ?
C31 C37 C39 108.5(7) . . ?
C38 C37 H37A 104.5 . . ?
C31 C37 H37A 104.5 . . ?
C39 C37 H37A 104.5 . . ?
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 . . ?
C33 C40 C41 111.6(4) . . ?
C33 C40 C42 111.3(4) . . ?
C41 C40 C42 110.9(4) . . ?
C33 C40 H40A 107.6 . . ?
C41 C40 H40A 107.6 . . ?
C42 C40 H40A 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 O6 122.3(6) . . ?
O5 C43 C44 123.7(5) . . ?
O6 C43 C44 114.0(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C46 111.7(5) . . ?
O7 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O7 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.095


