# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Comp3
_database_code_depnum_ccdc_archive 'CCDC 1892069'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C172 H152 Co2 K2 N18 O4 P12 S12, 1.696(C4 H8 O), 0.304(C H2 Cl2)'
_chemical_formula_sum            
'C179.09 H166.18 Cl0.61 Co2 K2 N18 O5.70 P12 S12'
_chemical_formula_weight         3635.79

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'
P P 0.1023 0.0942 '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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   16.0136(4)
_cell_length_b                   16.3827(4)
_cell_length_c                   20.3288(5)
_cell_angle_alpha                67.6410(10)
_cell_angle_beta                 88.9410(10)
_cell_angle_gamma                62.3750(10)
_cell_volume                     4288.04(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9323
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.03

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1887
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS 2008/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            111939
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.463
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16862
_reflns_number_gt                15466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+4.2781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16862
_refine_ls_number_parameters     1469
_refine_ls_number_restraints     2420
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_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
S2 S 0.21747(3) 0.92187(3) 0.13898(3) 0.02367(10) Uani 1 1 d . . . . .
S5 S 0.77905(3) 0.31113(3) 0.35872(2) 0.01876(9) Uani 1 1 d . . . . .
S6 S 1.00408(3) 0.46308(4) 0.14854(3) 0.02635(11) Uani 1 1 d . . . . .
Co1 Co 0.61213(2) 0.43892(2) 0.27856(2) 0.01436(5) Uani 1 1 d . . . . .
K1 K 0.54474(3) 0.48560(3) 0.08091(2) 0.02238(9) Uani 1 1 d . . . . .
P2 P 0.21487(3) 0.79492(3) 0.16793(2) 0.01721(9) Uani 1 1 d D . . . .
P6 P 0.87791(3) 0.57636(3) 0.13824(2) 0.01620(9) Uani 1 1 d D . . . .
N1 N 0.47689(10) 0.55581(11) 0.21854(8) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.42576(10) 0.54501(11) 0.17435(8) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.33616(10) 0.62314(11) 0.15246(8) 0.0190(3) Uani 1 1 d . . . . .
N7 N 0.68626(10) 0.48806(11) 0.20238(8) 0.0152(3) Uani 1 1 d . . . . .
N8 N 0.64042(10) 0.56698(11) 0.13782(8) 0.0175(3) Uani 1 1 d . . . . .
N9 N 0.69931(10) 0.60175(11) 0.10847(8) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.41956(12) 0.64305(13) 0.22553(9) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.32968(12) 0.68535(13) 0.18319(9) 0.0171(3) Uani 1 1 d . . . . .
S1 S 0.60268(3) 0.55915(3) 0.33219(2) 0.01863(9) Uani 1 1 d . . . . .
P1 P 0.47133(3) 0.67452(3) 0.28351(2) 0.01738(9) Uani 1 1 d D . . . .
C3 C 0.4760(3) 0.7884(2) 0.22905(17) 0.0210(6) Uani 0.911(11) 1 d D U P A 1
C4 C 0.4967(2) 0.8006(2) 0.16051(18) 0.0260(6) Uani 0.911(11) 1 d D U P A 1
H4 H 0.503236 0.752881 0.142336 0.031 Uiso 0.911(11) 1 calc R U P A 1
C5 C 0.5080(2) 0.8835(2) 0.1185(2) 0.0351(7) Uani 0.911(11) 1 d D U P A 1
H5 H 0.522160 0.892457 0.071459 0.042 Uiso 0.911(11) 1 calc R U P A 1
C6 C 0.4984(3) 0.9528(2) 0.1454(2) 0.0381(8) Uani 0.911(11) 1 d D U P A 1
H6 H 0.504202 1.010236 0.116179 0.046 Uiso 0.911(11) 1 calc R U P A 1
C7 C 0.4805(3) 0.9390(2) 0.21420(19) 0.0364(8) Uani 0.911(11) 1 d D U P A 1
H7 H 0.475587 0.986016 0.232596 0.044 Uiso 0.911(11) 1 calc R U P A 1
C8 C 0.4695(3) 0.8564(2) 0.25695(16) 0.0277(7) Uani 0.911(11) 1 d D U P A 1
H8 H 0.457647 0.846475 0.304596 0.033 Uiso 0.911(11) 1 calc R U P A 1
C3A C 0.482(4) 0.779(3) 0.2163(14) 0.024(3) Uani 0.089(11) 1 d D U P A 2
C4A C 0.480(3) 0.802(2) 0.1422(15) 0.025(3) Uani 0.089(11) 1 d D U P A 2
H4A H 0.466855 0.765161 0.122056 0.030 Uiso 0.089(11) 1 calc R U P A 2
C5A C 0.498(3) 0.880(2) 0.0978(16) 0.030(3) Uani 0.089(11) 1 d D U P A 2
H5A H 0.495608 0.895435 0.047638 0.036 Uiso 0.089(11) 1 calc R U P A 2
C6A C 0.518(3) 0.934(2) 0.1264(16) 0.034(3) Uani 0.089(11) 1 d D U P A 2
H6A H 0.536602 0.982126 0.097024 0.041 Uiso 0.089(11) 1 calc R U P A 2
C7A C 0.513(3) 0.919(2) 0.1978(15) 0.033(3) Uani 0.089(11) 1 d D U P A 2
H7A H 0.517129 0.962741 0.215903 0.039 Uiso 0.089(11) 1 calc R U P A 2
C8A C 0.500(3) 0.838(2) 0.2426(14) 0.029(3) Uani 0.089(11) 1 d D U P A 2
H8A H 0.504150 0.822404 0.292843 0.035 Uiso 0.089(11) 1 calc R U P A 2
C9 C 0.39489(13) 0.70000(14) 0.34794(10) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.31999(14) 0.79647(16) 0.33448(11) 0.0293(4) Uani 1 1 d . . . . .
H10 H 0.306859 0.852358 0.289835 0.035 Uiso 1 1 calc R U . . .
C11 C 0.26437(16) 0.81064(18) 0.38682(12) 0.0371(5) Uani 1 1 d . . . . .
H11 H 0.213367 0.876531 0.377721 0.045 Uiso 1 1 calc R U . . .
C12 C 0.28244(15) 0.73067(19) 0.45116(12) 0.0359(5) Uani 1 1 d . . . . .
H12 H 0.244928 0.741507 0.486869 0.043 Uiso 1 1 calc R U . . .
C13 C 0.35491(16) 0.63443(18) 0.46434(12) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.366236 0.578806 0.508629 0.039 Uiso 1 1 calc R U . . .
C14 C 0.41129(15) 0.61856(15) 0.41316(11) 0.0272(4) Uani 1 1 d . . . . .
H14 H 0.461254 0.552096 0.422469 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1365(6) 0.7955(7) 0.1035(2) 0.0206(10) Uani 0.716(6) 1 d D U P B 1
C16 C 0.0934(3) 0.8772(3) 0.0370(2) 0.0414(10) Uani 0.716(6) 1 d D U P B 1
H16 H 0.108295 0.930487 0.023850 0.050 Uiso 0.716(6) 1 calc R U P B 1
C17 C 0.0281(4) 0.8827(3) -0.0113(2) 0.0514(11) Uani 0.716(6) 1 d D U P B 1
H17 H -0.000882 0.939463 -0.057042 0.062 Uiso 0.716(6) 1 calc R U P B 1
C18 C 0.0055(4) 0.8070(4) 0.0068(2) 0.0335(10) Uani 0.716(6) 1 d D U P B 1
H18 H -0.039729 0.811644 -0.025869 0.040 Uiso 0.716(6) 1 calc R U P B 1
C19 C 0.0487(3) 0.7240(3) 0.07271(19) 0.0309(8) Uani 0.716(6) 1 d D U P B 1
H19 H 0.034220 0.670593 0.084940 0.037 Uiso 0.716(6) 1 calc R U P B 1
C20 C 0.1132(3) 0.7183(3) 0.12127(18) 0.0269(7) Uani 0.716(6) 1 d D U P B 1
H20 H 0.141799 0.661320 0.166938 0.032 Uiso 0.716(6) 1 calc R U P B 1
C15A C 0.1387(17) 0.8045(19) 0.0969(5) 0.021(2) Uani 0.284(6) 1 d D U P B 2
C16A C 0.1393(7) 0.8551(7) 0.0257(4) 0.0307(16) Uani 0.284(6) 1 d D U P B 2
H16A H 0.180216 0.883721 0.012905 0.037 Uiso 0.284(6) 1 calc R U P B 2
C17A C 0.0790(8) 0.8635(7) -0.0270(4) 0.0354(17) Uani 0.284(6) 1 d D U P B 2
H17A H 0.080744 0.896180 -0.076521 0.043 Uiso 0.284(6) 1 calc R U P B 2
C18A C 0.0172(9) 0.8264(11) -0.0105(6) 0.030(2) Uani 0.284(6) 1 d D U P B 2
H18A H -0.026102 0.836538 -0.047863 0.037 Uiso 0.284(6) 1 calc R U P B 2
C19A C 0.0183(7) 0.7744(9) 0.0605(5) 0.0361(17) Uani 0.284(6) 1 d D U P B 2
H19A H -0.021812 0.744678 0.072699 0.043 Uiso 0.284(6) 1 calc R U P B 2
C20A C 0.0782(7) 0.7647(9) 0.1156(5) 0.0328(17) Uani 0.284(6) 1 d D U P B 2
H20A H 0.077135 0.731128 0.165079 0.039 Uiso 0.284(6) 1 calc R U P B 2
C21 C 0.17109(13) 0.75839(14) 0.25131(10) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.09960(15) 0.83389(17) 0.26776(11) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.076299 0.903365 0.236589 0.035 Uiso 1 1 calc R U . . .
C23 C 0.06243(17) 0.80746(19) 0.32978(12) 0.0368(5) Uani 1 1 d . . . . .
H23 H 0.013712 0.859059 0.340941 0.044 Uiso 1 1 calc R U . . .
C24 C 0.09553(16) 0.7075(2) 0.37497(12) 0.0365(5) Uani 1 1 d . . . . .
H24 H 0.069943 0.690177 0.417447 0.044 Uiso 1 1 calc R U . . .
C25 C 0.16571(16) 0.63201(19) 0.35918(12) 0.0380(5) Uani 1 1 d . . . . .
H25 H 0.187821 0.562756 0.390299 0.046 Uiso 1 1 calc R U . . .
C26 C 0.20423(15) 0.65749(16) 0.29739(11) 0.0303(4) Uani 1 1 d . . . . .
H26 H 0.253375 0.605456 0.286852 0.036 Uiso 1 1 calc R U . . .
S3 S 0.54282(4) 0.36699(3) 0.38011(2) 0.02263(10) Uani 1 1 d . . . . .
S4 S 0.63354(4) -0.01694(4) 0.34215(3) 0.03088(11) Uani 1 1 d . . . . .
P3 P 0.54844(3) 0.25711(3) 0.35762(2) 0.01711(9) Uani 1 1 d . . . . .
P4 P 0.72115(3) 0.03216(3) 0.30033(3) 0.01942(10) Uani 1 1 d . . . . .
N4 N 0.62520(10) 0.32579(11) 0.24646(8) 0.0158(3) Uani 1 1 d . . . . .
N5 N 0.67768(11) 0.30477(11) 0.19697(8) 0.0182(3) Uani 1 1 d . . . . .
N6 N 0.70908(11) 0.20902(11) 0.20805(8) 0.0196(3) Uani 1 1 d . . . . .
C27 C 0.62196(12) 0.24133(13) 0.29048(9) 0.0158(3) Uani 1 1 d . . . . .
C28 C 0.67581(12) 0.16685(13) 0.26604(9) 0.0172(3) Uani 1 1 d . . . . .
C29 C 0.43121(13) 0.28574(15) 0.32020(10) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.35064(15) 0.37255(17) 0.31705(13) 0.0365(5) Uani 1 1 d . . . . .
H30 H 0.356835 0.414584 0.336130 0.044 Uiso 1 1 calc R U . . .
C31 C 0.26077(17) 0.3976(2) 0.28576(15) 0.0489(7) Uani 1 1 d . . . . .
H31 H 0.205430 0.457119 0.283379 0.059 Uiso 1 1 calc R U . . .
C32 C 0.25138(17) 0.3369(2) 0.25824(13) 0.0491(7) Uani 1 1 d . . . . .
H32 H 0.189704 0.354425 0.237021 0.059 Uiso 1 1 calc R U . . .
C33 C 0.33162(18) 0.2504(2) 0.26143(15) 0.0490(6) Uani 1 1 d . . . . .
H33 H 0.325051 0.208415 0.242512 0.059 Uiso 1 1 calc R U . . .
C34 C 0.42191(16) 0.22478(19) 0.29225(13) 0.0378(5) Uani 1 1 d . . . . .
H34 H 0.477145 0.165535 0.294144 0.045 Uiso 1 1 calc R U . . .
C35 C 0.60096(14) 0.14016(14) 0.43832(10) 0.0213(4) Uani 1 1 d . . . . .
C36 C 0.54463(16) 0.10182(16) 0.47711(11) 0.0306(4) Uani 1 1 d . . . . .
H36 H 0.477884 0.133767 0.458831 0.037 Uiso 1 1 calc R U . . .
C37 C 0.58734(19) 0.01644(18) 0.54273(12) 0.0404(5) Uani 1 1 d . . . . .
H37 H 0.549551 -0.009781 0.569793 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6852(2) -0.03068(17) 0.56885(12) 0.0426(6) Uani 1 1 d . . . . .
H38 H 0.714341 -0.090068 0.613120 0.051 Uiso 1 1 calc R U . . .
C39 C 0.74079(17) 0.00848(16) 0.53067(11) 0.0337(5) Uani 1 1 d . . . . .
H39 H 0.807653 -0.023969 0.548790 0.040 Uiso 1 1 calc R U . . .
C40 C 0.69822(14) 0.09523(15) 0.46593(10) 0.0249(4) Uani 1 1 d . . . . .
H40 H 0.735360 0.123830 0.440559 0.030 Uiso 1 1 calc R U . . .
C41 C 0.76020(14) 0.00213(14) 0.22389(10) 0.0232(4) Uani 1 1 d . . . . .
C42 C 0.70302(16) -0.01492(16) 0.18671(12) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.644356 -0.009312 0.200762 0.040 Uiso 1 1 calc R U . . .
C43 C 0.73071(18) -0.04010(17) 0.12919(12) 0.0389(5) Uani 1 1 d . . . . .
H43 H 0.690290 -0.050364 0.103409 0.047 Uiso 1 1 calc R U . . .
C44 C 0.81557(19) -0.05032(19) 0.10915(13) 0.0440(6) Uani 1 1 d . . . . .
H44 H 0.834135 -0.067323 0.069449 0.053 Uiso 1 1 calc R U . . .
C45 C 0.87390(19) -0.0359(2) 0.14676(14) 0.0512(7) Uani 1 1 d . . . . .
H45 H 0.934023 -0.045179 0.133969 0.061 Uiso 1 1 calc R U . . .
C46 C 0.84585(17) -0.00767(19) 0.20350(12) 0.0383(5) Uani 1 1 d . . . . .
H46 H 0.885493 0.004763 0.228051 0.046 Uiso 1 1 calc R U . . .
C47 C 0.82894(13) -0.02276(13) 0.36619(10) 0.0205(4) Uani 1 1 d . . . . .
C48 C 0.86165(15) -0.11881(14) 0.42260(10) 0.0259(4) Uani 1 1 d . . . . .
H48 H 0.828423 -0.154928 0.425288 0.031 Uiso 1 1 calc R U . . .
C49 C 0.94215(16) -0.16186(15) 0.47469(10) 0.0318(5) Uani 1 1 d . . . . .
H49 H 0.964251 -0.227531 0.512576 0.038 Uiso 1 1 calc R U . . .
C50 C 0.99038(16) -0.10940(17) 0.47162(11) 0.0341(5) Uani 1 1 d . . . . .
H50 H 1.045454 -0.138880 0.507442 0.041 Uiso 1 1 calc R U . . .
C51 C 0.95820(15) -0.01361(16) 0.41612(11) 0.0309(4) Uani 1 1 d . . . . .
H51 H 0.991155 0.022502 0.414348 0.037 Uiso 1 1 calc R U . . .
C52 C 0.87825(14) 0.02988(15) 0.36316(10) 0.0247(4) Uani 1 1 d . . . . .
H52 H 0.857058 0.095148 0.324994 0.030 Uiso 1 1 calc R U . . .
C53 C 0.77737(12) 0.46991(12) 0.21495(9) 0.0143(3) Uani 1 1 d . . . . .
C54 C 0.78485(12) 0.54329(13) 0.15515(9) 0.0149(3) Uani 1 1 d . . . . .
P5 P 0.85670(3) 0.36211(3) 0.29660(2) 0.01489(9) Uani 1 1 d D . . . .
C55 C 0.9453(11) 0.2656(16) 0.2714(11) 0.0167(17) Uani 0.49(3) 1 d D U P C 1
C56 C 1.0384(9) 0.1992(10) 0.3107(8) 0.0254(19) Uani 0.49(3) 1 d D U P C 1
H56 H 1.059777 0.206702 0.350271 0.030 Uiso 0.49(3) 1 calc R U P C 1
C57 C 1.1002(9) 0.1217(10) 0.2921(7) 0.031(2) Uani 0.49(3) 1 d D U P C 1
H57 H 1.164235 0.076713 0.318711 0.037 Uiso 0.49(3) 1 calc R U P C 1
C58 C 1.0700(10) 0.1091(10) 0.2355(8) 0.0273(19) Uani 0.49(3) 1 d D U P C 1
H58 H 1.112978 0.056027 0.222957 0.033 Uiso 0.49(3) 1 calc R U P C 1
C59 C 0.9769(9) 0.1741(10) 0.1971(7) 0.0272(16) Uani 0.49(3) 1 d D U P C 1
H59 H 0.956183 0.165785 0.157713 0.033 Uiso 0.49(3) 1 calc R U P C 1
C60 C 0.9128(8) 0.2519(9) 0.2155(7) 0.0212(16) Uani 0.49(3) 1 d D U P C 1
H60 H 0.848100 0.294800 0.190144 0.025 Uiso 0.49(3) 1 calc R U P C 1
C55A C 0.9395(11) 0.2682(16) 0.2667(11) 0.0207(19) Uani 0.51(3) 1 d D U P C 2
C56A C 1.0270(10) 0.1870(10) 0.3107(8) 0.033(3) Uani 0.51(3) 1 d D U P C 2
H56A H 1.046680 0.181856 0.356534 0.039 Uiso 0.51(3) 1 calc R U P C 2
C57A C 1.0852(10) 0.1134(10) 0.2868(8) 0.039(2) Uani 0.51(3) 1 d D U P C 2
H57A H 1.146005 0.059569 0.315828 0.047 Uiso 0.51(3) 1 calc R U P C 2
C58A C 1.0556(10) 0.1180(10) 0.2217(7) 0.0265(17) Uani 0.51(3) 1 d D U P C 2
H58A H 1.095616 0.067474 0.205868 0.032 Uiso 0.51(3) 1 calc R U P C 2
C59A C 0.9673(9) 0.1966(9) 0.1796(7) 0.0302(16) Uani 0.51(3) 1 d D U P C 2
H59A H 0.944761 0.198073 0.136088 0.036 Uiso 0.51(3) 1 calc R U P C 2
C60A C 0.9118(8) 0.2729(9) 0.2006(6) 0.0258(18) Uani 0.51(3) 1 d D U P C 2
H60A H 0.853749 0.329463 0.169386 0.031 Uiso 0.51(3) 1 calc R U P C 2
C61 C 0.9134(8) 0.3982(12) 0.3487(8) 0.0168(15) Uani 0.521(17) 1 d D U P C 1
C62 C 0.8666(5) 0.4328(6) 0.3988(4) 0.0186(13) Uani 0.521(17) 1 d D U P C 1
H62 H 0.806905 0.435435 0.406409 0.022 Uiso 0.521(17) 1 calc R U P C 1
C63 C 0.9072(6) 0.4635(6) 0.4375(4) 0.0254(13) Uani 0.521(17) 1 d D U P C 1
H63 H 0.874838 0.488536 0.470993 0.030 Uiso 0.521(17) 1 calc R U P C 1
C64 C 0.9947(7) 0.4575(7) 0.4273(5) 0.0313(15) Uani 0.521(17) 1 d D U P C 1
H64 H 1.022542 0.478167 0.454133 0.038 Uiso 0.521(17) 1 calc R U P C 1
C65 C 1.0427(7) 0.4219(8) 0.3786(5) 0.0313(14) Uani 0.521(17) 1 d D U P C 1
H65 H 1.103768 0.416712 0.373019 0.038 Uiso 0.521(17) 1 calc R U P C 1
C66 C 1.0014(7) 0.3936(7) 0.3377(5) 0.0249(15) Uani 0.521(17) 1 d D U P C 1
H66 H 1.032762 0.371482 0.302733 0.030 Uiso 0.521(17) 1 calc R U P C 1
C61A C 0.9263(9) 0.3960(14) 0.3401(8) 0.0181(17) Uani 0.479(17) 1 d D U P C 2
C62A C 0.8789(7) 0.4474(7) 0.3819(5) 0.0249(16) Uani 0.479(17) 1 d D U P C 2
H62A H 0.813293 0.466566 0.383131 0.030 Uiso 0.479(17) 1 calc R U P C 2
C63A C 0.9271(8) 0.4709(7) 0.4220(6) 0.0308(16) Uani 0.479(17) 1 d D U P C 2
H63A H 0.893426 0.508442 0.448810 0.037 Uiso 0.479(17) 1 calc R U P C 2
C64A C 1.0234(7) 0.4398(8) 0.4230(6) 0.0320(17) Uani 0.479(17) 1 d D U P C 2
H64A H 1.057107 0.452902 0.452023 0.038 Uiso 0.479(17) 1 calc R U P C 2
C65A C 1.0700(7) 0.3893(8) 0.3811(5) 0.0320(15) Uani 0.479(17) 1 d D U P C 2
H65A H 1.136193 0.368338 0.381155 0.038 Uiso 0.479(17) 1 calc R U P C 2
C66A C 1.0222(7) 0.3685(8) 0.3388(6) 0.0252(15) Uani 0.479(17) 1 d D U P C 2
H66A H 1.054903 0.335652 0.309095 0.030 Uiso 0.479(17) 1 calc R U P C 2
C67 C 0.83587(12) 0.67922(14) 0.04778(9) 0.0186(4) Uani 1 1 d . . . . .
C68 C 0.87604(14) 0.66014(15) -0.00962(10) 0.0233(4) Uani 1 1 d . . . . .
H68 H 0.924070 0.593443 -0.001680 0.028 Uiso 1 1 calc R U . . .
C69 C 0.84578(16) 0.73887(16) -0.07868(11) 0.0292(4) Uani 1 1 d . . . . .
H69 H 0.872647 0.725662 -0.117971 0.035 Uiso 1 1 calc R U . . .
C70 C 0.77679(16) 0.83613(16) -0.09022(11) 0.0306(5) Uani 1 1 d . . . . .
H70 H 0.756474 0.889662 -0.137428 0.037 Uiso 1 1 calc R U . . .
C71 C 0.73720(15) 0.85588(16) -0.03334(12) 0.0324(5) Uani 1 1 d . . . . .
H71 H 0.690292 0.923015 -0.041364 0.039 Uiso 1 1 calc R U . . .
C72 C 0.76598(14) 0.77772(15) 0.03533(11) 0.0267(4) Uani 1 1 d . . . . .
H72 H 0.737952 0.791263 0.074187 0.032 Uiso 1 1 calc R U . . .
C73 C 0.8756(10) 0.6344(19) 0.1991(12) 0.0203(16) Uani 0.541(19) 1 d D U P D 1
C74 C 0.9566(7) 0.6386(9) 0.2146(6) 0.0244(14) Uani 0.541(19) 1 d D U P D 1
H74 H 1.012070 0.609551 0.195495 0.029 Uiso 0.541(19) 1 calc R U P D 1
C75 C 0.9555(7) 0.6858(7) 0.2585(5) 0.0318(15) Uani 0.541(19) 1 d D U P D 1
H75 H 1.010712 0.689314 0.269655 0.038 Uiso 0.541(19) 1 calc R U P D 1
C76 C 0.8751(8) 0.7278(7) 0.2864(4) 0.0267(15) Uani 0.541(19) 1 d D U P D 1
H76 H 0.874818 0.761725 0.315394 0.032 Uiso 0.541(19) 1 calc R U P D 1
C77 C 0.7954(8) 0.7210(7) 0.2726(5) 0.0283(14) Uani 0.541(19) 1 d D U P D 1
H77 H 0.740358 0.749671 0.292281 0.034 Uiso 0.541(19) 1 calc R U P D 1
C78 C 0.7956(8) 0.6718(7) 0.2298(5) 0.0245(15) Uani 0.541(19) 1 d D U P D 1
H78 H 0.742142 0.663904 0.221675 0.029 Uiso 0.541(19) 1 calc R U P D 1
C73A C 0.8648(12) 0.636(2) 0.2004(14) 0.0191(16) Uani 0.459(19) 1 d D U P D 2
C74A C 0.9407(9) 0.6406(10) 0.2274(7) 0.0275(18) Uani 0.459(19) 1 d D U P D 2
H74A H 1.002090 0.608013 0.216121 0.033 Uiso 0.459(19) 1 calc R U P D 2
C75A C 0.9285(9) 0.6926(8) 0.2711(5) 0.0329(17) Uani 0.459(19) 1 d D U P D 2
H75A H 0.980454 0.697527 0.287416 0.039 Uiso 0.459(19) 1 calc R U P D 2
C76A C 0.8417(9) 0.7361(8) 0.2899(5) 0.0303(18) Uani 0.459(19) 1 d D U P D 2
H76A H 0.834347 0.768079 0.321646 0.036 Uiso 0.459(19) 1 calc R U P D 2
C77A C 0.7644(9) 0.7341(8) 0.2630(5) 0.0294(16) Uani 0.459(19) 1 d D U P D 2
H77A H 0.703718 0.765802 0.275592 0.035 Uiso 0.459(19) 1 calc R U P D 2
C78A C 0.7753(8) 0.6859(9) 0.2176(6) 0.0232(16) Uani 0.459(19) 1 d D U P D 2
H78A H 0.721292 0.686886 0.197977 0.028 Uiso 0.459(19) 1 calc R U P D 2
O1 O 0.6623(4) 0.4712(5) -0.0253(3) 0.0314(9) Uani 0.747(17) 1 d D U P E 1
C79 C 0.7549(3) 0.3939(3) 0.0209(4) 0.0360(11) Uani 0.747(17) 1 d D U P E 1
H79A H 0.785047 0.336929 0.006226 0.043 Uiso 0.747(17) 1 calc R U P E 1
H79B H 0.748217 0.367134 0.072103 0.043 Uiso 0.747(17) 1 calc R U P E 1
C80 C 0.8152(5) 0.4462(5) 0.0111(3) 0.0386(11) Uani 0.747(17) 1 d D U P E 1
H80A H 0.882771 0.400113 0.011435 0.046 Uiso 0.747(17) 1 calc R U P E 1
H80B H 0.813395 0.469524 0.049661 0.046 Uiso 0.747(17) 1 calc R U P E 1
C81 C 0.7663(5) 0.5371(5) -0.0639(4) 0.0382(12) Uani 0.747(17) 1 d D U P E 1
H81A H 0.739251 0.602345 -0.059488 0.046 Uiso 0.747(17) 1 calc R U P E 1
H81B H 0.812359 0.534735 -0.097260 0.046 Uiso 0.747(17) 1 calc R U P E 1
C82 C 0.6877(5) 0.5241(5) -0.0903(3) 0.0327(11) Uani 0.747(17) 1 d D U P E 1
H82A H 0.631634 0.590847 -0.120584 0.039 Uiso 0.747(17) 1 calc R U P E 1
H82B H 0.711052 0.483723 -0.119178 0.039 Uiso 0.747(17) 1 calc R U P E 1
O1A O 0.6812(12) 0.4627(17) -0.0144(10) 0.032(2) Uani 0.253(17) 1 d D U P E 2
C79A C 0.7648(10) 0.4037(12) 0.0419(9) 0.038(3) Uani 0.253(17) 1 d D U P E 2
H79C H 0.788934 0.330625 0.055867 0.045 Uiso 0.253(17) 1 calc R U P E 2
H79D H 0.747712 0.417489 0.085039 0.045 Uiso 0.253(17) 1 calc R U P E 2
C80A C 0.8428(12) 0.4294(15) 0.0165(11) 0.037(2) Uani 0.253(17) 1 d D U P E 2
H80C H 0.898177 0.371850 0.011541 0.044 Uiso 0.253(17) 1 calc R U P E 2
H80D H 0.865307 0.448944 0.050076 0.044 Uiso 0.253(17) 1 calc R U P E 2
C81A C 0.7899(14) 0.5200(16) -0.0577(12) 0.037(3) Uani 0.253(17) 1 d D U P E 2
H81C H 0.762027 0.585199 -0.053167 0.044 Uiso 0.253(17) 1 calc R U P E 2
H81D H 0.833637 0.519496 -0.092717 0.044 Uiso 0.253(17) 1 calc R U P E 2
C82A C 0.7122(13) 0.5034(17) -0.0806(10) 0.034(3) Uani 0.253(17) 1 d D U P E 2
H82C H 0.658119 0.568118 -0.115783 0.041 Uiso 0.253(17) 1 calc R U P E 2
H82D H 0.737559 0.454715 -0.103116 0.041 Uiso 0.253(17) 1 calc R U P E 2
O2 O 0.44906(13) 0.66705(13) -0.04041(10) 0.0302(4) Uani 0.933(3) 1 d D U P E 1
C83 C 0.36276(17) 0.73737(17) -0.02598(12) 0.0304(5) Uani 0.933(3) 1 d D U P E
1
H83A H 0.330530 0.702032 0.004642 0.036 Uiso 0.933(3) 1 calc R U P E 1
H83B H 0.317256 0.791779 -0.071629 0.036 Uiso 0.933(3) 1 calc R U P E 1
C84 C 0.39916(18) 0.78023(18) 0.01385(12) 0.0345(6) Uani 0.933(3) 1 d D U P E 1
H84A H 0.423669 0.733962 0.065987 0.041 Uiso 0.933(3) 1 calc R U P E 1
H84B H 0.347915 0.847657 0.008781 0.041 Uiso 0.933(3) 1 calc R U P E 1
C85 C 0.4808(2) 0.7882(2) -0.02457(16) 0.0381(6) Uani 0.933(3) 1 d D U P E 1
H85A H 0.458709 0.858544 -0.060703 0.046 Uiso 0.933(3) 1 calc R U P E 1
H85B H 0.536737 0.766501 0.010773 0.046 Uiso 0.933(3) 1 calc R U P E 1
C86 C 0.5056(2) 0.7168(2) -0.06106(15) 0.0442(7) Uani 0.933(3) 1 d D U P E 1
H86A H 0.491358 0.755299 -0.114370 0.053 Uiso 0.933(3) 1 calc R U P E 1
H86B H 0.574848 0.665842 -0.045715 0.053 Uiso 0.933(3) 1 calc R U P E 1
O2A O 0.480(2) 0.6481(19) -0.0541(16) 0.047(4) Uani 0.067(3) 1 d D U P E 2
C83A C 0.411(2) 0.723(3) -0.0315(18) 0.043(3) Uani 0.067(3) 1 d D U P E 2
H83C H 0.393463 0.689472 0.013913 0.052 Uiso 0.067(3) 1 calc R U P E 2
H83D H 0.352236 0.770908 -0.069391 0.052 Uiso 0.067(3) 1 calc R U P E 2
C84A C 0.460(3) 0.777(3) -0.020(2) 0.044(3) Uani 0.067(3) 1 d D U P E 2
H84C H 0.493186 0.745058 0.031335 0.053 Uiso 0.067(3) 1 calc R U P E 2
H84D H 0.413428 0.849629 -0.032777 0.053 Uiso 0.067(3) 1 calc R U P E 2
C85A C 0.533(2) 0.767(2) -0.0708(19) 0.053(4) Uani 0.067(3) 1 d D U P E 2
H85C H 0.514936 0.833353 -0.111052 0.064 Uiso 0.067(3) 1 calc R U P E 2
H85D H 0.598526 0.737903 -0.044156 0.064 Uiso 0.067(3) 1 calc R U P E 2
C86A C 0.529(2) 0.695(2) -0.0992(16) 0.050(4) Uani 0.067(3) 1 d D U P E 2
H86C H 0.494200 0.733556 -0.150124 0.060 Uiso 0.067(3) 1 calc R U P E 2
H86D H 0.594845 0.643404 -0.097268 0.060 Uiso 0.067(3) 1 calc R U P E 2
O3B O 0.25382(13) 0.39504(13) 0.47885(10) 0.0410(5) Uani 0.848(2) 1 d D U P F 1
C87B C 0.2803(3) 0.28944(18) 0.5197(2) 0.0579(11) Uani 0.848(2) 1 d D U P F 1
H87E H 0.292171 0.254639 0.487135 0.069 Uiso 0.848(2) 1 calc R U P F 1
H87F H 0.228839 0.283693 0.545343 0.069 Uiso 0.848(2) 1 calc R U P F 1
C88B C 0.3734(2) 0.2427(3) 0.57445(19) 0.0614(11) Uani 0.848(2) 1 d D U P F 1
H88E H 0.415824 0.170508 0.584393 0.074 Uiso 0.848(2) 1 calc R U P F 1
H88F H 0.358106 0.247543 0.620697 0.074 Uiso 0.848(2) 1 calc R U P F 1
C89B C 0.4219(2) 0.3066(3) 0.5371(4) 0.0358(12) Uani 0.848(2) 1 d D U P F 1
H89E H 0.461810 0.308073 0.572779 0.043 Uiso 0.848(2) 1 calc R U P F 1
H89F H 0.461480 0.281798 0.503735 0.043 Uiso 0.848(2) 1 calc R U P F 1
C90B C 0.33108(16) 0.41132(19) 0.49555(16) 0.0405(6) Uani 0.848(2) 1 d D U P F
1
H90E H 0.312451 0.450014 0.525702 0.049 Uiso 0.848(2) 1 calc R U P F 1
H90F H 0.344348 0.450849 0.450217 0.049 Uiso 0.848(2) 1 calc R U P F 1
Cl1 Cl 0.2363(5) 0.3281(6) 0.5142(4) 0.0540(17) Uani 0.1257(18) 1 d D U P G 2
Cl2 Cl 0.4046(7) 0.3263(8) 0.5233(8) 0.0489(19) Uani 0.1257(18) 1 d D U P G 2
C91 C 0.3330(11) 0.2905(19) 0.5749(13) 0.053(3) Uani 0.1257(18) 1 d D U P G 2
H91A H 0.312982 0.324181 0.608225 0.064 Uiso 0.1257(18) 1 calc R U P G 2
H91B H 0.366653 0.216014 0.603759 0.064 Uiso 0.1257(18) 1 calc R U P G 2
Cl1A Cl 0.2837(17) 0.4135(16) 0.5406(13) 0.050(5) Uani 0.0261(13) 1 d D U P H 3
Cl2A Cl 0.378(2) 0.2436(19) 0.5198(17) 0.074(6) Uani 0.0261(13) 1 d D U P H 3
C91A C 0.348(8) 0.285(2) 0.5861(18) 0.051(4) Uani 0.0261(13) 1 d D U P H 3
H91C H 0.309117 0.258232 0.615211 0.061 Uiso 0.0261(13) 1 calc R U P H 3
H91D H 0.406380 0.264390 0.618745 0.061 Uiso 0.0261(13) 1 calc R U P H 3


_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
S2 P2 1.9549(7) . ?
S5 P5 1.9852(6) . ?
S5 Co1 2.5612(5) . ?
S6 P6 1.9526(6) . ?
Co1 N1 2.0784(14) . ?
Co1 N7 2.0797(14) . ?
Co1 N4 2.1118(14) . ?
Co1 S3 2.4819(5) . ?
Co1 S1 2.5382(5) . ?
Co1 K1 3.8667(5) . ?
K1 O2A 2.64(2) 2_665 ?
K1 O2 2.7577(17) . ?
K1 O2A 2.77(3) . ?
K1 N2 2.7819(15) . ?
K1 N5 2.8096(15) . ?
K1 O1 2.844(6) . ?
K1 O2 2.8765(18) 2_665 ?
K1 O1A 2.882(19) . ?
K1 N8 2.9321(15) . ?
K1 O1 3.183(7) 2_665 ?
K1 N4 3.1890(14) . ?
K1 C83A 3.26(3) . ?
P2 C2 1.7988(18) . ?
P2 C21 1.8156(19) . ?
P2 C15A 1.820(7) . ?
P2 C15 1.824(3) . ?
P6 C54 1.7946(17) . ?
P6 C73 1.815(5) . ?
P6 C67 1.8196(18) . ?
P6 C73A 1.823(6) . ?
N1 N2 1.338(2) . ?
N1 C1 1.356(2) . ?
N2 N3 1.335(2) . ?
N3 C2 1.350(2) . ?
N7 N8 1.341(2) . ?
N7 C53 1.355(2) . ?
N8 N9 1.337(2) . ?
N9 C54 1.354(2) . ?
C1 C2 1.400(2) . ?
C1 P1 1.7992(17) . ?
S1 P1 1.9857(6) . ?
P1 C3 1.807(2) . ?
P1 C9 1.8085(19) . ?
P1 C3A 1.826(9) . ?
C3 C4 1.387(3) . ?
C3 C8 1.394(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.385(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.392(3) . ?
C3A C8A 1.396(13) . ?
C3A C4A 1.403(13) . ?
C4A C5A 1.399(14) . ?
C5A C6A 1.382(14) . ?
C6A C7A 1.385(14) . ?
C7A C8A 1.395(14) . ?
C9 C10 1.392(3) . ?
C9 C14 1.396(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.367(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.385(3) . ?
C15 C16 1.377(6) . ?
C15 C20 1.399(6) . ?
C16 C17 1.397(5) . ?
C17 C18 1.366(6) . ?
C18 C19 1.377(5) . ?
C19 C20 1.388(4) . ?
C15A C16A 1.370(11) . ?
C15A C20A 1.375(11) . ?
C16A C17A 1.379(9) . ?
C17A C18A 1.361(10) . ?
C18A C19A 1.364(10) . ?
C19A C20A 1.401(10) . ?
C21 C26 1.385(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.369(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.394(3) . ?
S3 P3 1.9830(6) . ?
S4 P4 1.9544(7) . ?
P3 C35 1.7986(18) . ?
P3 C27 1.8007(18) . ?
P3 C29 1.8132(19) . ?
P4 C28 1.8014(18) . ?
P4 C41 1.8189(19) . ?
P4 C47 1.8193(19) . ?
N4 N5 1.342(2) . ?
N4 C27 1.357(2) . ?
N5 N6 1.330(2) . ?
N6 C28 1.360(2) . ?
C27 C28 1.396(2) . ?
C29 C34 1.384(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.375(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.389(3) . ?
C35 C40 1.392(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.389(3) . ?
C37 C38 1.390(4) . ?
C38 C39 1.390(3) . ?
C39 C40 1.389(3) . ?
C41 C46 1.380(3) . ?
C41 C42 1.383(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.364(4) . ?
C44 C45 1.372(4) . ?
C45 C46 1.393(3) . ?
C47 C48 1.397(3) . ?
C47 C52 1.400(3) . ?
C48 C49 1.385(3) . ?
C49 C50 1.383(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.388(3) . ?
C53 C54 1.398(2) . ?
C53 P5 1.8041(17) . ?
P5 C55 1.811(5) . ?
P5 C55A 1.812(5) . ?
P5 C61 1.818(5) . ?
P5 C61A 1.821(6) . ?
C55 C56 1.388(10) . ?
C55 C60 1.393(10) . ?
C56 C57 1.386(9) . ?
C57 C58 1.376(9) . ?
C58 C59 1.380(8) . ?
C59 C60 1.398(9) . ?
C55A C60A 1.385(9) . ?
C55A C56A 1.394(10) . ?
C56A C57A 1.394(9) . ?
C57A C58A 1.378(9) . ?
C58A C59A 1.381(8) . ?
C59A C60A 1.376(9) . ?
C61 C62 1.392(8) . ?
C61 C66 1.393(8) . ?
C62 C63 1.384(8) . ?
C63 C64 1.376(7) . ?
C64 C65 1.379(8) . ?
C65 C66 1.394(8) . ?
C61A C66A 1.388(8) . ?
C61A C62A 1.391(9) . ?
C62A C63A 1.395(9) . ?
C63A C64A 1.379(8) . ?
C64A C65A 1.381(8) . ?
C65A C66A 1.390(9) . ?
C67 C68 1.392(3) . ?
C67 C72 1.395(3) . ?
C68 C69 1.392(3) . ?
C69 C70 1.381(3) . ?
C70 C71 1.382(3) . ?
C71 C72 1.385(3) . ?
C73 C74 1.379(9) . ?
C73 C78 1.393(8) . ?
C74 C75 1.381(8) . ?
C75 C76 1.378(7) . ?
C76 C77 1.375(7) . ?
C77 C78 1.392(8) . ?
C73A C74A 1.391(9) . ?
C73A C78A 1.400(9) . ?
C74A C75A 1.402(9) . ?
C75A C76A 1.361(8) . ?
C76A C77A 1.382(8) . ?
C77A C78A 1.388(9) . ?
O1 C79 1.445(5) . ?
O1 C82 1.448(5) . ?
C79 C80 1.529(6) . ?
C80 C81 1.546(5) . ?
C81 C82 1.509(6) . ?
O1A C79A 1.431(12) . ?
O1A C82A 1.449(13) . ?
C79A C80A 1.517(13) . ?
C80A C81A 1.540(14) . ?
C81A C82A 1.507(13) . ?
O2 C86 1.439(3) . ?
O2 C83 1.445(3) . ?
C83 C84 1.522(3) . ?
C84 C85 1.542(3) . ?
C85 C86 1.515(4) . ?
O2A C86A 1.437(8) . ?
O2A C83A 1.440(9) . ?
C83A C84A 1.517(9) . ?
C84A C85A 1.542(7) . ?
C85A C86A 1.511(8) . ?
O3B C87B 1.4496(10) . ?
O3B C90B 1.4517(10) . ?
C87B C88B 1.5499(10) . ?
C88B C89B 1.5504(10) . ?
C89B C90B 1.5498(10) . ?
Cl1 C91 1.705(16) . ?
Cl2 C91 1.694(16) . ?
Cl1A C91A 1.698(17) . ?
Cl2A C91A 1.698(17) . ?

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
P5 S5 Co1 99.55(2) . . ?
N1 Co1 N7 94.79(6) . . ?
N1 Co1 N4 99.88(6) . . ?
N7 Co1 N4 93.96(5) . . ?
N1 Co1 S3 92.01(4) . . ?
N7 Co1 S3 172.95(4) . . ?
N4 Co1 S3 86.69(4) . . ?
N1 Co1 S1 84.59(4) . . ?
N7 Co1 S1 90.57(4) . . ?
N4 Co1 S1 173.33(4) . . ?
S3 Co1 S1 88.213(16) . . ?
N1 Co1 S5 172.46(4) . . ?
N7 Co1 S5 84.60(4) . . ?
N4 Co1 S5 87.66(4) . . ?
S3 Co1 S5 88.417(17) . . ?
S1 Co1 S5 87.895(16) . . ?
N1 Co1 K1 61.13(4) . . ?
N7 Co1 K1 61.50(4) . . ?
N4 Co1 K1 55.54(4) . . ?
S3 Co1 K1 123.949(15) . . ?
S1 Co1 K1 131.120(14) . . ?
S5 Co1 K1 124.401(14) . . ?
O2A K1 O2A 102.6(6) 2_665 . ?
O2A K1 N2 109.4(6) 2_665 . ?
O2 K1 N2 96.90(5) . . ?
O2A K1 N2 108.9(6) . . ?
O2A K1 N5 79.5(7) 2_665 . ?
O2 K1 N5 167.50(5) . . ?
O2A K1 N5 157.4(6) . . ?
N2 K1 N5 91.14(4) . . ?
O2 K1 O1 73.28(13) . . ?
N2 K1 O1 166.34(16) . . ?
N5 K1 O1 97.10(12) . . ?
O2 K1 O2 106.16(4) . 2_665 ?
N2 K1 O2 120.10(5) . 2_665 ?
N5 K1 O2 77.66(5) . 2_665 ?
O1 K1 O2 72.54(17) . 2_665 ?
O2A K1 O1A 85.9(8) 2_665 . ?
O2A K1 O1A 65.7(7) . . ?
N2 K1 O1A 164.7(5) . . ?
N5 K1 O1A 92.2(4) . . ?
O2A K1 N8 158.9(7) 2_665 . ?
O2 K1 N8 90.84(5) . . ?
O2A K1 N8 92.0(5) . . ?
N2 K1 N8 79.44(4) . . ?
N5 K1 N8 81.21(4) . . ?
O1 K1 N8 91.02(16) . . ?
O2 K1 N8 151.17(5) 2_665 . ?
O1A K1 N8 86.3(5) . . ?
O2 K1 O1 69.04(12) . 2_665 ?
N2 K1 O1 71.88(13) . 2_665 ?
N5 K1 O1 122.84(12) . 2_665 ?
O1 K1 O1 111.91(13) . 2_665 ?
O2 K1 O1 66.76(15) 2_665 2_665 ?
N8 K1 O1 142.04(15) . 2_665 ?
O2A K1 N4 88.2(6) 2_665 . ?
O2 K1 N4 160.96(5) . . ?
O2A K1 N4 169.2(5) . . ?
N2 K1 N4 66.30(4) . . ?
N5 K1 N4 24.84(4) . . ?
O1 K1 N4 121.47(12) . . ?
O2 K1 N4 90.66(4) 2_665 . ?
O1A K1 N4 116.2(3) . . ?
N8 K1 N4 77.70(4) . . ?
O1 K1 N4 111.28(11) 2_665 . ?
O2A K1 C83A 116.4(9) 2_665 . ?
O2A K1 C83A 26.1(4) . . ?
N2 K1 C83A 83.1(5) . . ?
N5 K1 C83A 164.1(6) . . ?
O1A K1 C83A 89.7(6) . . ?
N8 K1 C83A 83.2(5) . . ?
N4 K1 C83A 146.3(5) . . ?
C2 P2 C21 104.00(8) . . ?
C2 P2 C15A 105.5(9) . . ?
C21 P2 C15A 107.4(5) . . ?
C2 P2 C15 104.7(3) . . ?
C21 P2 C15 102.51(19) . . ?
C2 P2 S2 114.77(6) . . ?
C21 P2 S2 114.56(6) . . ?
C15A P2 S2 109.9(6) . . ?
C15 P2 S2 114.8(2) . . ?
C54 P6 C73 105.1(5) . . ?
C54 P6 C67 105.84(8) . . ?
C73 P6 C67 105.1(9) . . ?
C54 P6 C73A 100.0(6) . . ?
C67 P6 C73A 105.6(10) . . ?
C54 P6 S6 114.22(6) . . ?
C73 P6 S6 113.4(6) . . ?
C67 P6 S6 112.39(6) . . ?
C73A P6 S6 117.5(7) . . ?
N2 N1 C1 108.67(14) . . ?
N2 N1 Co1 121.74(11) . . ?
C1 N1 Co1 128.56(12) . . ?
N2 N1 K1 52.23(8) . . ?
C1 N1 K1 136.97(11) . . ?
Co1 N1 K1 86.43(5) . . ?
N3 N2 N1 109.73(14) . . ?
N3 N2 K1 124.09(11) . . ?
N1 N2 K1 105.41(10) . . ?
N2 N3 C2 107.81(14) . . ?
N8 N7 C53 108.61(13) . . ?
N8 N7 Co1 121.77(11) . . ?
C53 N7 Co1 126.98(11) . . ?
N8 N7 K1 58.27(8) . . ?
C53 N7 K1 138.23(10) . . ?
Co1 N7 K1 86.05(4) . . ?
N9 N8 N7 109.76(13) . . ?
N9 N8 K1 128.73(10) . . ?
N7 N8 K1 98.84(9) . . ?
N8 N9 C54 107.60(14) . . ?
N1 C1 C2 105.93(15) . . ?
N1 C1 P1 117.43(12) . . ?
C2 C1 P1 136.63(13) . . ?
N3 C2 C1 107.86(15) . . ?
N3 C2 P2 118.44(13) . . ?
C1 C2 P2 133.60(14) . . ?
P1 S1 Co1 100.42(2) . . ?
C1 P1 C3 108.98(13) . . ?
C1 P1 C9 108.81(8) . . ?
C3 P1 C9 108.31(13) . . ?
C1 P1 C3A 100.6(10) . . ?
C9 P1 C3A 118.1(15) . . ?
C1 P1 S1 108.26(6) . . ?
C3 P1 S1 110.44(14) . . ?
C9 P1 S1 111.98(6) . . ?
C3A P1 S1 108.2(18) . . ?
C4 C3 C8 120.5(2) . . ?
C4 C3 P1 117.4(2) . . ?
C8 C3 P1 121.77(19) . . ?
C3 C4 C5 119.6(2) . . ?
C6 C5 C4 119.8(3) . . ?
C7 C6 C5 120.5(2) . . ?
C6 C7 C8 120.3(2) . . ?
C7 C8 C3 119.3(2) . . ?
C8A C3A C4A 117.3(13) . . ?
C8A C3A P1 116.2(15) . . ?
C4A C3A P1 126.5(17) . . ?
C5A C4A C3A 120.5(15) . . ?
C6A C5A C4A 120.6(16) . . ?
C5A C6A C7A 120.0(16) . . ?
C6A C7A C8A 118.7(15) . . ?
C7A C8A C3A 122.5(15) . . ?
C10 C9 C14 119.16(18) . . ?
C10 C9 P1 122.75(16) . . ?
C14 C9 P1 118.08(14) . . ?
C9 C10 C11 119.6(2) . . ?
C12 C11 C10 120.7(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C13 C14 120.2(2) . . ?
C13 C14 C9 120.17(19) . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 P2 119.7(4) . . ?
C20 C15 P2 122.0(4) . . ?
C15 C16 C17 120.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C17 C18 C19 119.8(4) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C15 120.6(3) . . ?
C16A C15A C20A 121.0(7) . . ?
C16A C15A P2 119.6(7) . . ?
C20A C15A P2 119.3(8) . . ?
C15A C16A C17A 118.4(7) . . ?
C18A C17A C16A 122.2(8) . . ?
C17A C18A C19A 119.1(9) . . ?
C18A C19A C20A 120.3(8) . . ?
C15A C20A C19A 119.0(7) . . ?
C26 C21 C22 119.27(18) . . ?
C26 C21 P2 121.68(15) . . ?
C22 C21 P2 119.00(15) . . ?
C23 C22 C21 119.9(2) . . ?
C24 C23 C22 120.4(2) . . ?
C23 C24 C25 120.4(2) . . ?
C24 C25 C26 119.8(2) . . ?
C21 C26 C25 120.2(2) . . ?
P3 S3 Co1 98.87(2) . . ?
C35 P3 C27 108.97(8) . . ?
C35 P3 C29 109.64(9) . . ?
C27 P3 C29 106.92(8) . . ?
C35 P3 S3 109.62(6) . . ?
C27 P3 S3 109.11(6) . . ?
C29 P3 S3 112.48(7) . . ?
C28 P4 C41 104.34(8) . . ?
C28 P4 C47 103.78(8) . . ?
C41 P4 C47 106.97(9) . . ?
C28 P4 S4 116.67(6) . . ?
C41 P4 S4 112.31(7) . . ?
C47 P4 S4 111.90(6) . . ?
N5 N4 C27 108.28(14) . . ?
N5 N4 Co1 121.85(11) . . ?
C27 N4 Co1 123.87(11) . . ?
N5 N4 K1 61.56(8) . . ?
C27 N4 K1 136.90(11) . . ?
Co1 N4 K1 91.37(5) . . ?
N6 N5 N4 109.98(14) . . ?
N6 N5 K1 129.55(11) . . ?
N4 N5 K1 93.61(9) . . ?
N5 N6 C28 107.83(14) . . ?
N4 C27 C28 106.44(15) . . ?
N4 C27 P3 114.74(12) . . ?
C28 C27 P3 138.72(14) . . ?
N6 C28 C27 107.47(15) . . ?
N6 C28 P4 116.90(13) . . ?
C27 C28 P4 134.96(14) . . ?
C34 C29 C30 120.08(19) . . ?
C34 C29 P3 120.92(16) . . ?
C30 C29 P3 118.94(16) . . ?
C29 C30 C31 119.5(2) . . ?
C32 C31 C30 120.5(2) . . ?
C31 C32 C33 120.0(2) . . ?
C32 C33 C34 120.1(2) . . ?
C29 C34 C33 119.8(2) . . ?
C40 C35 C36 120.51(18) . . ?
C40 C35 P3 117.54(14) . . ?
C36 C35 P3 121.50(15) . . ?
C37 C36 C35 119.3(2) . . ?
C36 C37 C38 120.2(2) . . ?
C39 C38 C37 120.5(2) . . ?
C40 C39 C38 119.8(2) . . ?
C39 C40 C35 119.79(19) . . ?
C46 C41 C42 119.15(19) . . ?
C46 C41 P4 122.53(16) . . ?
C42 C41 P4 118.28(16) . . ?
C41 C42 C43 120.4(2) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C45 119.5(2) . . ?
C44 C45 C46 120.7(2) . . ?
C41 C46 C45 119.7(2) . . ?
C48 C47 C52 119.11(18) . . ?
C48 C47 P4 119.03(15) . . ?
C52 C47 P4 121.82(14) . . ?
C49 C48 C47 120.55(19) . . ?
C50 C49 C48 120.11(19) . . ?
C49 C50 C51 119.9(2) . . ?
C50 C51 C52 120.6(2) . . ?
C51 C52 C47 119.78(18) . . ?
N7 C53 C54 106.11(14) . . ?
N7 C53 P5 117.37(12) . . ?
C54 C53 P5 136.46(13) . . ?
N9 C54 C53 107.92(14) . . ?
N9 C54 P6 120.05(13) . . ?
C53 C54 P6 131.63(13) . . ?
C53 P5 C55 108.3(6) . . ?
C53 P5 C55A 105.3(6) . . ?
C53 P5 C61 111.2(5) . . ?
C55 P5 C61 111.3(8) . . ?
C53 P5 C61A 110.1(6) . . ?
C55A P5 C61A 107.7(8) . . ?
C53 P5 S5 108.46(6) . . ?
C55 P5 S5 110.8(10) . . ?
C55A P5 S5 110.5(10) . . ?
C61 P5 S5 106.7(4) . . ?
C61A P5 S5 114.4(5) . . ?
C56 C55 C60 120.0(7) . . ?
C56 C55 P5 122.7(9) . . ?
C60 C55 P5 116.8(9) . . ?
C57 C56 C55 119.7(9) . . ?
C58 C57 C56 120.8(8) . . ?
C57 C58 C59 119.7(8) . . ?
C58 C59 C60 120.6(8) . . ?
C55 C60 C59 119.1(7) . . ?
C60A C55A C56A 119.0(7) . . ?
C60A C55A P5 119.0(8) . . ?
C56A C55A P5 121.9(9) . . ?
C57A C56A C55A 119.5(9) . . ?
C58A C57A C56A 120.7(8) . . ?
C57A C58A C59A 119.4(8) . . ?
C60A C59A C58A 120.2(8) . . ?
C59A C60A C55A 120.9(7) . . ?
C62 C61 C66 120.2(6) . . ?
C62 C61 P5 119.0(6) . . ?
C66 C61 P5 120.8(7) . . ?
C63 C62 C61 119.9(5) . . ?
C64 C63 C62 119.6(6) . . ?
C63 C64 C65 121.2(6) . . ?
C64 C65 C66 119.8(6) . . ?
C61 C66 C65 119.2(6) . . ?
C66A C61A C62A 119.1(6) . . ?
C66A C61A P5 125.5(8) . . ?
C62A C61A P5 115.2(7) . . ?
C61A C62A C63A 120.5(6) . . ?
C64A C63A C62A 120.3(7) . . ?
C63A C64A C65A 119.0(7) . . ?
C64A C65A C66A 121.3(6) . . ?
C61A C66A C65A 119.7(7) . . ?
C68 C67 C72 119.33(17) . . ?
C68 C67 P6 119.57(14) . . ?
C72 C67 P6 121.07(14) . . ?
C67 C68 C69 119.93(18) . . ?
C70 C69 C68 120.17(19) . . ?
C69 C70 C71 120.24(18) . . ?
C70 C71 C72 119.94(19) . . ?
C71 C72 C67 120.38(19) . . ?
C74 C73 C78 121.2(6) . . ?
C74 C73 P6 117.5(7) . . ?
C78 C73 P6 121.3(7) . . ?
C73 C74 C75 118.7(6) . . ?
C76 C75 C74 120.8(6) . . ?
C77 C76 C75 120.5(6) . . ?
C76 C77 C78 119.7(6) . . ?
C77 C78 C73 119.0(6) . . ?
C74A C73A C78A 117.5(7) . . ?
C74A C73A P6 121.5(8) . . ?
C78A C73A P6 120.8(8) . . ?
C73A C74A C75A 121.3(7) . . ?
C76A C75A C74A 119.7(7) . . ?
C75A C76A C77A 120.4(7) . . ?
C76A C77A C78A 120.0(7) . . ?
C77A C78A C73A 120.9(7) . . ?
C79 O1 C82 102.7(3) . . ?
C79 O1 K1 100.2(3) . . ?
C82 O1 K1 147.4(4) . . ?
C79 O1 K1 144.2(4) . 2_665 ?
C82 O1 K1 103.8(3) . 2_665 ?
K1 O1 K1 68.09(13) . 2_665 ?
O1 C79 C80 105.5(4) . . ?
O1 C79 K1 55.2(3) . . ?
C80 C79 K1 119.3(5) . . ?
C79 C80 C81 103.4(4) . . ?
C82 C81 C80 103.8(4) . . ?
O1 C82 C81 105.3(4) . . ?
C79A O1A C82A 105.9(10) . . ?
C79A O1A K1 95.6(9) . . ?
C82A O1A K1 151.2(13) . . ?
O1A C79A C80A 110.5(10) . . ?
O1A C79A K1 59.1(8) . . ?
C80A C79A K1 146.8(14) . . ?
C79A C80A C81A 101.8(9) . . ?
C82A C81A C80A 103.4(10) . . ?
O1A C82A C81A 105.1(12) . . ?
C86 O2 C83 105.38(19) . . ?
C86 O2 K1 111.76(15) . . ?
C83 O2 K1 110.57(13) . . ?
C86 O2 K1 126.90(15) . 2_665 ?
C83 O2 K1 122.32(13) . 2_665 ?
K1 O2 K1 73.84(4) . 2_665 ?
O2 C83 C84 103.62(18) . . ?
O2 C83 K1 46.92(10) . . ?
C84 C83 K1 92.42(13) . . ?
C83 C84 C85 102.91(18) . . ?
C86 C85 C84 103.57(18) . . ?
O2 C86 C85 108.22(19) . . ?
C86A O2A C83A 105.6(9) . . ?
C86A O2A K1 131(2) . . ?
C83A O2A K1 96.1(18) . . ?
K1 O2A K1 77.4(6) 2_665 . ?
O2A C83A C84A 105.8(8) . . ?
O2A C83A K1 57.8(15) . . ?
C84A C83A K1 105.4(19) . . ?
C83A C84A C85A 103.7(5) . . ?
C86A C85A C84A 104.6(4) . . ?
O2A C86A C85A 107.4(7) . . ?
C87B O3B C90B 109.78(18) . . ?
O3B C87B C88B 105.3(2) . . ?
C87B C88B C89B 104.9(3) . . ?
C90B C89B C88B 99.4(2) . . ?
O3B C90B C89B 108.6(2) . . ?
Cl2 C91 Cl1 104.7(13) . . ?
Cl1A C91A Cl2A 104.1(15) . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
####################################################################### 
# 
# 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_Comp4a
_database_code_depnum_ccdc_archive 'CCDC 1892073'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C166.40 H147.33 Co2 K2 N18 O4 P12 Se12, 0.934(C6 H5), 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 Se12'
_chemical_formula_weight         4194.53

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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                   16.1384(8)
_cell_length_b                   16.3880(8)
_cell_length_c                   20.6000(11)
_cell_angle_alpha                67.7161(8)
_cell_angle_beta                 89.7051(9)
_cell_angle_gamma                62.5180(7)
_cell_volume                     4375.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    2.904
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77713
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19956
_reflns_number_gt                17481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+38.1413P] 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         19956
_refine_ls_number_parameters     2094
_refine_ls_number_restraints     6658
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.072
_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
Se3 Se 0.21493(4) 0.69813(4) 0.13535(3) 0.01841(11) Uani 1 1 d . . . . .
Se4 Se -0.01276(5) 0.53855(5) 0.35230(4) 0.03617(16) Uani 1 1 d . . . . .
Se5 Se 0.45693(5) 0.63520(5) 0.11862(4) 0.03615(16) Uani 1 1 d . . . . .
Co1 Co 0.38394(5) 0.56363(5) 0.22293(4) 0.01592(14) Uani 1 1 d D . . . .
K1 K 0.45121(10) 0.51400(9) 0.41885(7) 0.0275(3) Uani 1 1 d D . . . .
P3 P 0.13637(10) 0.63932(10) 0.20289(8) 0.0211(3) Uani 1 1 d D . . . .
P4 P 0.12330(9) 0.42039(10) 0.36111(8) 0.0188(3) Uani 1 1 d D . . . .
P5 P 0.44580(10) 0.75286(12) 0.14538(8) 0.0259(3) Uani 1 1 d D . . . .
N4 N 0.3078(3) 0.5160(3) 0.2963(2) 0.0163(8) Uani 1 1 d . . . . .
N5 N 0.3542(3) 0.4379(3) 0.3603(2) 0.0195(9) Uani 1 1 d . . . . .
N6 N 0.2980(3) 0.4009(3) 0.3893(2) 0.0206(9) Uani 1 1 d . . . . .
N7 N 0.3717(3) 0.6773(3) 0.2539(2) 0.0177(9) Uani 1 1 d . . . . .
N8 N 0.3190(3) 0.6962(3) 0.3022(2) 0.0215(9) Uani 1 1 d . . . . .
N9 N 0.2848(3) 0.7920(3) 0.2919(3) 0.0235(10) Uani 1 1 d . . . . .
C1 C 0.5758(5) 0.3586(6) 0.2753(5) 0.0232(4) Uani 0.532(3) 1 d D U P A 1
C2 C 0.6669(5) 0.3221(6) 0.3131(5) 0.0241(5) Uani 0.532(3) 1 d D U P A 1
N1 N 0.5169(5) 0.4429(6) 0.2840(5) 0.0230(5) Uani 0.532(3) 1 d D U P A 1
N2 N 0.5675(5) 0.4587(7) 0.3247(4) 0.0235(5) Uani 0.532(3) 1 d D U P A 1
N3 N 0.6595(5) 0.3855(7) 0.3429(5) 0.0240(5) Uani 0.532(3) 1 d D U P A 1
P1 P 0.5279(4) 0.3223(4) 0.2196(3) 0.0228(4) Uani 0.532(3) 1 d D U P A 1
Se1 Se 0.3855(5) 0.4431(5) 0.1666(4) 0.0194(6) Uani 0.532(3) 1 d D U P A 1
C3 C 0.6025(7) 0.2991(6) 0.1552(5) 0.0246(5) Uani 0.532(3) 1 d D U P A 1
C4 C 0.6762(6) 0.2030(7) 0.1677(5) 0.0255(6) Uani 0.532(3) 1 d D U P A 1
H4 H 0.6909 0.1468 0.2122 0.031 Uiso 0.532(3) 1 calc R U P A 1
C5 C 0.7284(6) 0.1889(7) 0.1154(5) 0.0263(7) Uani 0.532(3) 1 d D U P A 1
H5 H 0.7773 0.1228 0.1233 0.032 Uiso 0.532(3) 1 calc R U P A 1
C6 C 0.7089(7) 0.2718(7) 0.0516(5) 0.0266(7) Uani 0.532(3) 1 d D U P A 1
H6 H 0.7467 0.2625 0.0168 0.032 Uiso 0.532(3) 1 calc R U P A 1
C7 C 0.6356(7) 0.3667(7) 0.0384(5) 0.0268(7) Uani 0.532(3) 1 d D U P A 1
H7 H 0.6220 0.4230 -0.0057 0.032 Uiso 0.532(3) 1 calc R U P A 1
C8 C 0.5815(7) 0.3800(7) 0.0898(5) 0.0259(6) Uani 0.532(3) 1 d D U P A 1
H8 H 0.5293 0.4453 0.0801 0.031 Uiso 0.532(3) 1 calc R U P A 1
C9 C 0.5242(7) 0.2085(6) 0.2758(5) 0.0247(5) Uani 0.532(3) 1 d D U P A 1
C10 C 0.4958(8) 0.2020(7) 0.3397(5) 0.0255(6) Uani 0.532(3) 1 d D U P A 1
H10 H 0.4812 0.2549 0.3542 0.031 Uiso 0.532(3) 1 calc R U P A 1
C11 C 0.4887(8) 0.1172(7) 0.3832(5) 0.0261(7) Uani 0.532(3) 1 d D U P A 1
H11 H 0.4787 0.1070 0.4305 0.031 Uiso 0.532(3) 1 calc R U P A 1
C12 C 0.4961(8) 0.0484(7) 0.3575(5) 0.0264(7) Uani 0.532(3) 1 d D U P A 1
H12 H 0.4866 -0.0065 0.3858 0.032 Uiso 0.532(3) 1 calc R U P A 1
C13 C 0.5172(8) 0.0589(7) 0.2913(5) 0.0262(7) Uani 0.532(3) 1 d D U P A 1
H13 H 0.5227 0.0109 0.2740 0.031 Uiso 0.532(3) 1 calc R U P A 1
C14 C 0.5305(8) 0.1394(6) 0.2493(5) 0.0255(6) Uani 0.532(3) 1 d D U P A 1
H14 H 0.5437 0.1473 0.2030 0.031 Uiso 0.532(3) 1 calc R U P A 1
P2 P 0.7810(3) 0.2117(4) 0.3301(3) 0.0252(3) Uani 0.532(3) 1 d D U P A 1
Se2 Se 0.7755(6) 0.0748(4) 0.3671(4) 0.0261(9) Uani 0.532(3) 1 d D U P A 1
C15 C 0.8233(8) 0.2437(6) 0.2470(5) 0.0272(5) Uani 0.532(3) 1 d D U P A 1
C16 C 0.8926(8) 0.1664(6) 0.2327(5) 0.0286(6) Uani 0.532(3) 1 d D U P A 1
H16 H 0.9146 0.0976 0.2648 0.034 Uiso 0.532(3) 1 calc R U P A 1
C17 C 0.9298(8) 0.1892(7) 0.1718(5) 0.0296(7) Uani 0.532(3) 1 d D U P A 1
H17 H 0.9762 0.1357 0.1617 0.035 Uiso 0.532(3) 1 calc R U P A 1
C18 C 0.8999(8) 0.2889(7) 0.1256(5) 0.0294(7) Uani 0.532(3) 1 d D U P A 1
H18 H 0.9259 0.3039 0.0840 0.035 Uiso 0.532(3) 1 calc R U P A 1
C19 C 0.8327(8) 0.3660(7) 0.1398(5) 0.0290(7) Uani 0.532(3) 1 d D U P A 1
H19 H 0.8137 0.4346 0.1090 0.035 Uiso 0.532(3) 1 calc R U P A 1
C20 C 0.7922(8) 0.3444(6) 0.1991(5) 0.0281(7) Uani 0.532(3) 1 d D U P A 1
H20 H 0.7430 0.3983 0.2072 0.034 Uiso 0.532(3) 1 calc R U P A 1
C21 C 0.8618(7) 0.2133(6) 0.3910(5) 0.0264(5) Uani 0.532(3) 1 d D U P A 1
C22 C 0.9207(7) 0.1225(7) 0.4495(5) 0.0269(5) Uani 0.532(3) 1 d D U P A 1
H22 H 0.9149 0.0643 0.4584 0.032 Uiso 0.532(3) 1 calc R U P A 1
C23 C 0.9884(7) 0.1165(7) 0.4955(6) 0.0274(6) Uani 0.532(3) 1 d D U P A 1
H23 H 1.0284 0.0539 0.5356 0.033 Uiso 0.532(3) 1 calc R U P A 1
C24 C 0.9983(7) 0.1985(7) 0.4839(6) 0.0273(6) Uani 0.532(3) 1 d D U P A 1
H24 H 1.0436 0.1939 0.5164 0.033 Uiso 0.532(3) 1 calc R U P A 1
C25 C 0.9411(7) 0.2897(7) 0.4239(5) 0.0269(6) Uani 0.532(3) 1 d D U P A 1
H25 H 0.9474 0.3475 0.4154 0.032 Uiso 0.532(3) 1 calc R U P A 1
C26 C 0.8751(7) 0.2960(7) 0.3768(5) 0.0266(5) Uani 0.532(3) 1 d D U P A 1
H26 H 0.8389 0.3569 0.3347 0.032 Uiso 0.532(3) 1 calc R U P A 1
C1A C 0.5770(6) 0.3588(7) 0.2765(6) 0.0232(5) Uani 0.468(3) 1 d D U P A 2
C2A C 0.6661(5) 0.3148(7) 0.3204(6) 0.0241(5) Uani 0.468(3) 1 d D U P A 2
N1A N 0.5200(6) 0.4460(7) 0.2821(7) 0.0230(5) Uani 0.468(3) 1 d D U P A 2
N2A N 0.5702(6) 0.4557(8) 0.3278(5) 0.0235(5) Uani 0.468(3) 1 d D U P A 2
N3A N 0.6587(6) 0.3755(8) 0.3527(6) 0.0240(5) Uani 0.468(3) 1 d D U P A 2
P1A P 0.5264(5) 0.3205(4) 0.2239(3) 0.0229(4) Uani 0.468(3) 1 d D U P A 2
Se1A Se 0.3910(5) 0.4479(5) 0.1617(5) 0.0221(9) Uani 0.468(3) 1 d D U P A 2
C3A C 0.6066(8) 0.2793(6) 0.1670(6) 0.0246(5) Uani 0.468(3) 1 d D U P A 2
C4A C 0.6573(8) 0.1793(7) 0.1768(6) 0.0255(6) Uani 0.468(3) 1 d D U P A 2
H4A H 0.6562 0.1271 0.2174 0.031 Uiso 0.468(3) 1 calc R U P A 2
C5A C 0.7098(8) 0.1558(8) 0.1265(6) 0.0265(7) Uani 0.468(3) 1 d D U P A 2
H5A H 0.7442 0.0874 0.1325 0.032 Uiso 0.468(3) 1 calc R U P A 2
C6A C 0.7120(8) 0.2319(8) 0.0677(6) 0.0268(7) Uani 0.468(3) 1 d D U P A 2
H6A H 0.7462 0.2155 0.0327 0.032 Uiso 0.468(3) 1 calc R U P A 2
C7A C 0.6655(8) 0.3305(8) 0.0595(6) 0.0266(6) Uani 0.468(3) 1 d D U P A 2
H7A H 0.6689 0.3821 0.0198 0.032 Uiso 0.468(3) 1 calc R U P A 2
C8A C 0.6135(8) 0.3538(8) 0.1098(6) 0.0257(6) Uani 0.468(3) 1 d D U P A 2
H8A H 0.5822 0.4218 0.1050 0.031 Uiso 0.468(3) 1 calc R U P A 2
C9A C 0.5103(8) 0.2175(7) 0.2848(5) 0.0246(5) Uani 0.468(3) 1 d D U P A 2
C10A C 0.5091(9) 0.2034(8) 0.3546(5) 0.0256(6) Uani 0.468(3) 1 d D U P A 2
H10A H 0.5259 0.2403 0.3728 0.031 Uiso 0.468(3) 1 calc R U P A 2
C11A C 0.4828(9) 0.1339(9) 0.3990(6) 0.0266(7) Uani 0.468(3) 1 d D U P A 2
H11A H 0.4713 0.1316 0.4448 0.032 Uiso 0.468(3) 1 calc R U P A 2
C12A C 0.4737(9) 0.0690(8) 0.3762(6) 0.0268(7) Uani 0.468(3) 1 d D U P A 2
H12A H 0.4621 0.0176 0.4081 0.032 Uiso 0.468(3) 1 calc R U P A 2
C13A C 0.4814(9) 0.0783(8) 0.3078(6) 0.0265(6) Uani 0.468(3) 1 d D U P A 2
H13A H 0.4755 0.0331 0.2924 0.032 Uiso 0.468(3) 1 calc R U P A 2
C14A C 0.4977(9) 0.1540(8) 0.2610(5) 0.0258(6) Uani 0.468(3) 1 d D U P A 2
H14A H 0.5003 0.1624 0.2129 0.031 Uiso 0.468(3) 1 calc R U P A 2
P2A P 0.7820(4) 0.2107(5) 0.3308(3) 0.0253(4) Uani 0.468(3) 1 d D U P A 2
Se2A Se 0.7855(6) 0.0707(5) 0.3588(5) 0.0238(9) Uani 0.468(3) 1 d D U P A 2
C15A C 0.8197(9) 0.2562(7) 0.2475(6) 0.0272(5) Uani 0.468(3) 1 d D U P A 2
C16A C 0.8763(9) 0.1883(7) 0.2204(6) 0.0287(6) Uani 0.468(3) 1 d D U P A 2
H16A H 0.8931 0.1189 0.2441 0.034 Uiso 0.468(3) 1 calc R U P A 2
C17A C 0.9086(9) 0.2221(8) 0.1584(6) 0.0294(7) Uani 0.468(3) 1 d D U P A 2
H17A H 0.9506 0.1749 0.1413 0.035 Uiso 0.468(3) 1 calc R U P A 2
C18A C 0.8802(9) 0.3237(8) 0.1216(6) 0.0294(7) Uani 0.468(3) 1 d D U P A 2
H18A H 0.9018 0.3463 0.0789 0.035 Uiso 0.468(3) 1 calc R U P A 2
C19A C 0.8208(9) 0.3923(8) 0.1464(6) 0.0290(7) Uani 0.468(3) 1 d D U P A 2
H19A H 0.7990 0.4627 0.1199 0.035 Uiso 0.468(3) 1 calc R U P A 2
C20A C 0.7927(9) 0.3587(7) 0.2102(6) 0.0282(7) Uani 0.468(3) 1 d D U P A 2
H20A H 0.7547 0.4057 0.2288 0.034 Uiso 0.468(3) 1 calc R U P A 2
C21A C 0.8622(10) 0.2079(11) 0.3952(6) 0.0263(5) Uani 0.291(3) 1 d D U P A 2
C22A C 0.8773(14) 0.1443(13) 0.4665(7) 0.0267(5) Uani 0.291(3) 1 d D U P A 2
H22A H 0.8470 0.1043 0.4802 0.032 Uiso 0.291(3) 1 calc R U P A 2
C23A C 0.9372(13) 0.1390(13) 0.5185(7) 0.0269(6) Uani 0.291(3) 1 d D U P A 2
H23A H 0.9518 0.0910 0.5668 0.032 Uiso 0.291(3) 1 calc R U P A 2
C24A C 0.9748(13) 0.2013(13) 0.5011(8) 0.0271(6) Uani 0.291(3) 1 d D U P A 2
H24A H 1.0059 0.2060 0.5374 0.033 Uiso 0.291(3) 1 calc R U P A 2
C25A C 0.9669(12) 0.2586(14) 0.4286(8) 0.0269(6) Uani 0.291(3) 1 d D U P A 2
H25A H 1.0050 0.2900 0.4149 0.032 Uiso 0.291(3) 1 calc R U P A 2
C26A C 0.9034(12) 0.2693(13) 0.3768(7) 0.0267(5) Uani 0.291(3) 1 d D U P A 2
H26A H 0.8881 0.3186 0.3288 0.032 Uiso 0.291(3) 1 calc R U P A 2
C21B C 0.8507(18) 0.189(3) 0.4122(9) 0.0263(5) Uani 0.177(3) 1 d D U P A 3
C22B C 0.8340(19) 0.160(2) 0.4817(12) 0.0266(6) Uani 0.177(3) 1 d D U P A 3
H22B H 0.7824 0.1474 0.4908 0.032 Uiso 0.177(3) 1 calc R U P A 3
C23B C 0.8909(18) 0.150(2) 0.5380(14) 0.0270(6) Uani 0.177(3) 1 d D U P A 3
H23B H 0.8724 0.1411 0.5829 0.032 Uiso 0.177(3) 1 calc R U P A 3
C24B C 0.9751(18) 0.153(2) 0.5279(13) 0.0271(6) Uani 0.177(3) 1 d D U P A 3
H24B H 1.0212 0.1317 0.5678 0.033 Uiso 0.177(3) 1 calc R U P A 3
C25B C 0.9907(18) 0.186(2) 0.4587(12) 0.0270(6) Uani 0.177(3) 1 d D U P A 3
H25B H 1.0445 0.1955 0.4504 0.032 Uiso 0.177(3) 1 calc R U P A 3
C26B C 0.9272(18) 0.207(2) 0.4010(13) 0.0268(5) Uani 0.177(3) 1 d D U P A 3
H26B H 0.9363 0.2340 0.3536 0.032 Uiso 0.177(3) 1 calc R U P A 3
C27 C 0.2179(4) 0.5323(4) 0.2836(3) 0.0164(10) Uani 1 1 d . . . . .
C28 C 0.2131(4) 0.4569(4) 0.3431(3) 0.0164(10) Uani 1 1 d . . . . .
C29 C 0.0468(7) 0.7376(10) 0.2249(8) 0.035(2) Uani 0.496(3) 1 d D U P B 1
C30 C 0.0763(7) 0.7489(8) 0.2808(6) 0.030(2) Uani 0.496(3) 1 d D U P B 1
H30 H 0.1405 0.7070 0.3068 0.036 Uiso 0.496(3) 1 calc R U P B 1
C31 C 0.0092(7) 0.8243(9) 0.2987(7) 0.034(2) Uani 0.496(3) 1 d D U P B 1
H31 H 0.0284 0.8374 0.3354 0.040 Uiso 0.496(3) 1 calc R U P B 1
C32 C -0.0860(8) 0.8804(9) 0.2631(7) 0.037(3) Uani 0.496(3) 1 d D U P B 1
H32 H -0.1311 0.9317 0.2757 0.044 Uiso 0.496(3) 1 calc R U P B 1
C33 C -0.1161(7) 0.8623(9) 0.2092(6) 0.039(2) Uani 0.496(3) 1 d D U P B 1
H33 H -0.1813 0.9002 0.1858 0.046 Uiso 0.496(3) 1 calc R U P B 1
C34 C -0.0494(7) 0.7882(8) 0.1901(6) 0.032(2) Uani 0.496(3) 1 d D U P B 1
H34 H -0.0682 0.7723 0.1550 0.038 Uiso 0.496(3) 1 calc R U P B 1
C35 C 0.0669(7) 0.6037(13) 0.1627(9) 0.031(2) Uani 0.496(3) 1 d D U P B 1
C36 C -0.0324(7) 0.6538(9) 0.1576(6) 0.031(2) Uani 0.496(3) 1 d D U P B 1
H36 H -0.0617 0.6970 0.1809 0.037 Uiso 0.496(3) 1 calc R U P B 1
C37 C -0.0858(7) 0.6367(10) 0.1164(6) 0.034(2) Uani 0.496(3) 1 d D U P B 1
H37 H -0.1531 0.6676 0.1119 0.041 Uiso 0.496(3) 1 calc R U P B 1
C38 C -0.0402(7) 0.5743(9) 0.0821(7) 0.033(2) Uani 0.496(3) 1 d D U P B 1
H38 H -0.0772 0.5620 0.0552 0.040 Uiso 0.496(3) 1 calc R U P B 1
C39 C 0.0581(7) 0.5291(9) 0.0860(6) 0.0309(19) Uani 0.496(3) 1 d D U P B 1
H39 H 0.0877 0.4866 0.0622 0.037 Uiso 0.496(3) 1 calc R U P B 1
C40 C 0.1122(7) 0.5474(9) 0.1254(6) 0.0283(19) Uani 0.496(3) 1 d D U P B 1
H40 H 0.1786 0.5217 0.1264 0.034 Uiso 0.496(3) 1 calc R U P B 1
C29A C 0.0604(9) 0.7286(10) 0.2374(8) 0.035(3) Uani 0.321(3) 1 d D U P B 2
C30A C 0.0857(9) 0.7166(10) 0.3059(8) 0.031(3) Uani 0.321(3) 1 d D U P B 2
H30A H 0.1402 0.6555 0.3379 0.038 Uiso 0.321(3) 1 calc R U P B 2
C31A C 0.0335(10) 0.7916(10) 0.3291(8) 0.035(3) Uani 0.321(3) 1 d D U P B 2
H31A H 0.0527 0.7812 0.3764 0.042 Uiso 0.321(3) 1 calc R U P B 2
C32A C -0.0467(10) 0.8819(10) 0.2834(8) 0.034(3) Uani 0.321(3) 1 d D U P B 2
H32A H -0.0825 0.9332 0.2992 0.041 Uiso 0.321(3) 1 calc R U P B 2
C33A C -0.0735(10) 0.8957(10) 0.2143(8) 0.040(3) Uani 0.321(3) 1 d D U P B 2
H33A H -0.1281 0.9569 0.1826 0.048 Uiso 0.321(3) 1 calc R U P B 2
C34A C -0.0209(10) 0.8204(11) 0.1916(8) 0.039(3) Uani 0.321(3) 1 d D U P B 2
H34A H -0.0401 0.8310 0.1442 0.047 Uiso 0.321(3) 1 calc R U P B 2
C35A C 0.0790(15) 0.602(2) 0.1519(14) 0.028(3) Uani 0.321(3) 1 d D U P B 2
C36A C 0.0049(14) 0.5792(15) 0.1693(9) 0.028(2) Uani 0.321(3) 1 d D U P B 2
H36A H -0.0229 0.5896 0.2082 0.034 Uiso 0.321(3) 1 calc R U P B 2
C37A C -0.0290(13) 0.5420(15) 0.1316(10) 0.030(2) Uani 0.321(3) 1 d D U P B 2
H37A H -0.0849 0.5373 0.1403 0.036 Uiso 0.321(3) 1 calc R U P B 2
C38A C 0.0186(14) 0.5116(14) 0.0812(10) 0.028(2) Uani 0.321(3) 1 d D U P B 2
H38A H -0.0015 0.4820 0.0576 0.033 Uiso 0.321(3) 1 calc R U P B 2
C39A C 0.0966(16) 0.5259(18) 0.0667(11) 0.028(2) Uani 0.321(3) 1 d D U P B 2
H39A H 0.1296 0.5066 0.0321 0.034 Uiso 0.321(3) 1 calc R U P B 2
C40A C 0.1270(14) 0.568(2) 0.1021(13) 0.027(2) Uani 0.321(3) 1 d D U P B 2
H40A H 0.1820 0.5738 0.0923 0.032 Uiso 0.321(3) 1 calc R U P B 2
C29B C 0.0429(19) 0.7381(16) 0.2237(14) 0.035(3) Uani 0.183(3) 1 d D U P B 3
C30B C 0.034(2) 0.7231(14) 0.2936(12) 0.035(3) Uani 0.183(3) 1 d D U P B 3
H30B H 0.0711 0.6569 0.3313 0.041 Uiso 0.183(3) 1 calc R U P B 3
C31B C -0.027(2) 0.8027(16) 0.3101(11) 0.034(3) Uani 0.183(3) 1 d D U P B 3
H31B H -0.0333 0.7896 0.3584 0.041 Uiso 0.183(3) 1 calc R U P B 3
C32B C -0.079(3) 0.9015(16) 0.2567(14) 0.033(3) Uani 0.183(3) 1 d D U P B 3
H32B H -0.1260 0.9545 0.2669 0.040 Uiso 0.183(3) 1 calc R U P B 3
C33B C -0.061(2) 0.9207(14) 0.1878(13) 0.035(3) Uani 0.183(3) 1 d D U P B 3
H33B H -0.0925 0.9880 0.1510 0.042 Uiso 0.183(3) 1 calc R U P B 3
C34B C 0.004(2) 0.8406(18) 0.1733(12) 0.033(3) Uani 0.183(3) 1 d D U P B 3
H34B H 0.0237 0.8551 0.1286 0.040 Uiso 0.183(3) 1 calc R U P B 3
C35B C 0.087(2) 0.599(2) 0.1493(16) 0.028(3) Uani 0.183(3) 1 d D U P B 3
C36B C 0.0005(19) 0.5984(16) 0.1584(12) 0.030(3) Uani 0.183(3) 1 d D U P B 3
H36B H -0.0319 0.6196 0.1925 0.036 Uiso 0.183(3) 1 calc R U P B 3
C37B C -0.0385(18) 0.5678(18) 0.1183(15) 0.031(3) Uani 0.183(3) 1 d D U P B 3
H37B H -0.0970 0.5683 0.1253 0.037 Uiso 0.183(3) 1 calc R U P B 3
C38B C 0.008(2) 0.536(2) 0.0678(15) 0.029(3) Uani 0.183(3) 1 d D U P B 3
H38B H -0.0189 0.5155 0.0404 0.035 Uiso 0.183(3) 1 calc R U P B 3
C39B C 0.093(2) 0.536(3) 0.0580(17) 0.028(3) Uani 0.183(3) 1 d D U P B 3
H39B H 0.1255 0.5147 0.0237 0.034 Uiso 0.183(3) 1 calc R U P B 3
C40B C 0.132(2) 0.567(3) 0.098(2) 0.027(3) Uani 0.183(3) 1 d D U P B 3
H40B H 0.1907 0.5659 0.0908 0.032 Uiso 0.183(3) 1 calc R U P B 3
C41 C 0.1309(10) 0.3625(11) 0.2998(7) 0.0240(18) Uani 0.65(2) 1 d D U P C 1
C42 C 0.0521(8) 0.3617(10) 0.2737(8) 0.034(2) Uani 0.65(2) 1 d D U P C 1
H42 H -0.0074 0.3951 0.2859 0.041 Uiso 0.65(2) 1 calc R U P C 1
C43 C 0.0591(8) 0.3132(10) 0.2303(8) 0.040(2) Uani 0.65(2) 1 d D U P C 1
H43 H 0.0057 0.3103 0.2145 0.048 Uiso 0.65(2) 1 calc R U P C 1
C44 C 0.1451(9) 0.2685(10) 0.2100(7) 0.036(2) Uani 0.65(2) 1 d D U P C 1
H44 H 0.1511 0.2343 0.1804 0.043 Uiso 0.65(2) 1 calc R U P C 1
C45 C 0.2223(9) 0.2739(13) 0.2328(9) 0.032(2) Uani 0.65(2) 1 d D U P C 1
H45 H 0.2809 0.2434 0.2186 0.038 Uiso 0.65(2) 1 calc R U P C 1
C46 C 0.2152(10) 0.3231(18) 0.2762(12) 0.0238(19) Uani 0.65(2) 1 d D U P C 1
H46 H 0.2673 0.3298 0.2895 0.029 Uiso 0.65(2) 1 calc R U P C 1
C41A C 0.1286(19) 0.359(2) 0.3027(12) 0.025(3) Uani 0.35(2) 1 d D U P C 2
C42A C 0.0555(16) 0.3368(18) 0.2988(14) 0.031(3) Uani 0.35(2) 1 d D U P C 2
H42A H 0.0055 0.3571 0.3238 0.037 Uiso 0.35(2) 1 calc R U P C 2
C43A C 0.0558(14) 0.2856(18) 0.2588(14) 0.034(3) Uani 0.35(2) 1 d D U P C 2
H43A H 0.0071 0.2686 0.2578 0.041 Uiso 0.35(2) 1 calc R U P C 2
C44A C 0.1254(17) 0.2589(19) 0.2205(13) 0.032(3) Uani 0.35(2) 1 d D U P C 2
H44A H 0.1209 0.2308 0.1888 0.038 Uiso 0.35(2) 1 calc R U P C 2
C45A C 0.2023(17) 0.273(2) 0.2279(17) 0.028(3) Uani 0.35(2) 1 d D U P C 2
H45A H 0.2522 0.2521 0.2031 0.034 Uiso 0.35(2) 1 calc R U P C 2
C46A C 0.206(2) 0.318(3) 0.272(2) 0.025(3) Uani 0.35(2) 1 d D U P C 2
H46A H 0.2614 0.3212 0.2818 0.030 Uiso 0.35(2) 1 calc R U P C 2
C47 C 0.1701(4) 0.3172(4) 0.4507(3) 0.0224(11) Uani 1 1 d . . . . .
C48 C 0.2391(4) 0.2188(4) 0.4629(3) 0.0259(12) Uani 1 1 d . . . . .
H48 H 0.2638 0.2048 0.4241 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2714(5) 0.1420(5) 0.5309(4) 0.0342(14) Uani 1 1 d . . . . .
H49 H 0.3182 0.0751 0.5386 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2373(5) 0.1606(5) 0.5876(4) 0.0372(15) Uani 1 1 d . . . . .
H50 H 0.2619 0.1075 0.6347 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1669(5) 0.2570(5) 0.5758(3) 0.0391(16) Uani 1 1 d . . . . .
H51 H 0.1414 0.2696 0.6148 0.047 Uiso 1 1 calc R U . . .
C52 C 0.1328(5) 0.3358(5) 0.5076(3) 0.0332(14) Uani 1 1 d . . . . .
H52 H 0.0844 0.4021 0.4999 0.040 Uiso 1 1 calc R U . . .
C53 C 0.3727(4) 0.7638(4) 0.2114(3) 0.0212(11) Uani 1 1 d . . . . .
C54 C 0.3169(4) 0.8362(4) 0.2354(3) 0.0246(12) Uani 1 1 d D . . . .
C55 C 0.5613(6) 0.7278(10) 0.1811(7) 0.042(2) Uani 0.655(8) 1 d D U P D 1
C56 C 0.6417(7) 0.6428(10) 0.1838(7) 0.052(2) Uani 0.655(8) 1 d D U P D 1
H56 H 0.6364 0.6005 0.1648 0.062 Uiso 0.655(8) 1 calc R U P D 1
C57 C 0.7303(8) 0.6197(11) 0.2144(7) 0.061(3) Uani 0.655(8) 1 d D U P D 1
H57 H 0.7863 0.5598 0.2188 0.073 Uiso 0.655(8) 1 calc R U P D 1
C58 C 0.7355(9) 0.6856(11) 0.2384(8) 0.063(3) Uani 0.655(8) 1 d D U P D 1
H58 H 0.7965 0.6723 0.2567 0.076 Uiso 0.655(8) 1 calc R U P D 1
C59 C 0.6554(8) 0.7699(11) 0.2366(8) 0.064(3) Uani 0.655(8) 1 d D U P D 1
H59 H 0.6608 0.8133 0.2544 0.076 Uiso 0.655(8) 1 calc R U P D 1
C60 C 0.5666(8) 0.7902(10) 0.2082(8) 0.055(2) Uani 0.655(8) 1 d D U P D 1
H60 H 0.5100 0.8467 0.2076 0.066 Uiso 0.655(8) 1 calc R U P D 1
C61 C 0.3920(8) 0.8685(7) 0.0629(5) 0.032(2) Uani 0.655(8) 1 d D U P D 1
C62 C 0.4463(8) 0.9048(8) 0.0228(5) 0.040(2) Uani 0.655(8) 1 d D U P D 1
H62 H 0.5133 0.8716 0.0399 0.048 Uiso 0.655(8) 1 calc R U P D 1
C63 C 0.4032(8) 0.9901(8) -0.0428(5) 0.051(2) Uani 0.655(8) 1 d D U P D 1
H63 H 0.4405 1.0149 -0.0706 0.061 Uiso 0.655(8) 1 calc R U P D 1
C64 C 0.3067(9) 1.0379(10) -0.0671(7) 0.060(3) Uani 0.655(8) 1 d D U P D 1
H64 H 0.2771 1.0974 -0.1110 0.072 Uiso 0.655(8) 1 calc R U P D 1
C65 C 0.2517(12) 1.0009(17) -0.0288(11) 0.048(3) Uani 0.655(8) 1 d D U P D 1
H65 H 0.1847 1.0351 -0.0457 0.058 Uiso 0.655(8) 1 calc R U P D 1
C66 C 0.2957(14) 0.9130(18) 0.0349(14) 0.036(2) Uani 0.655(8) 1 d D U P D 1
H66 H 0.2596 0.8833 0.0593 0.043 Uiso 0.655(8) 1 calc R U P D 1
C55A C 0.5566(8) 0.7350(14) 0.1857(10) 0.045(3) Uani 0.345(8) 1 d D U P D 2
C56A C 0.6410(11) 0.6941(13) 0.1619(9) 0.049(3) Uani 0.345(8) 1 d D U P D 2
H56A H 0.6405 0.6722 0.1254 0.059 Uiso 0.345(8) 1 calc R U P D 2
C57A C 0.7250(11) 0.6838(14) 0.1886(10) 0.057(3) Uani 0.345(8) 1 d D U P D 2
H57A H 0.7803 0.6553 0.1703 0.069 Uiso 0.345(8) 1 calc R U P D 2
C58A C 0.7298(13) 0.7145(15) 0.2418(11) 0.055(3) Uani 0.345(8) 1 d D U P D 2
H58A H 0.7878 0.7074 0.2601 0.066 Uiso 0.345(8) 1 calc R U P D 2
C59A C 0.6489(12) 0.7555(15) 0.2677(11) 0.054(3) Uani 0.345(8) 1 d D U P D 2
H59A H 0.6501 0.7771 0.3043 0.064 Uiso 0.345(8) 1 calc R U P D 2
C60A C 0.5657(12) 0.7647(15) 0.2395(10) 0.045(3) Uani 0.345(8) 1 d D U P D 2
H60A H 0.5107 0.7933 0.2581 0.054 Uiso 0.345(8) 1 calc R U P D 2
C61A C 0.3831(16) 0.8797(12) 0.0731(12) 0.038(3) Uani 0.345(8) 1 d D U P D 2
C62A C 0.4171(14) 0.9474(14) 0.0507(10) 0.046(3) Uani 0.345(8) 1 d D U P D 2
H62A H 0.4737 0.9329 0.0776 0.055 Uiso 0.345(8) 1 calc R U P D 2
C63A C 0.3678(15) 1.0369(14) -0.0116(10) 0.050(3) Uani 0.345(8) 1 d D U P D 2
H63A H 0.3923 1.0822 -0.0286 0.060 Uiso 0.345(8) 1 calc R U P D 2
C64A C 0.2826(15) 1.0603(17) -0.0490(11) 0.049(3) Uani 0.345(8) 1 d D U P D 2
H64A H 0.2509 1.1194 -0.0930 0.059 Uiso 0.345(8) 1 calc R U P D 2
C65A C 0.244(2) 0.997(3) -0.022(2) 0.045(3) Uani 0.345(8) 1 d D U P D 2
H65A H 0.1841 1.0145 -0.0458 0.054 Uiso 0.345(8) 1 calc R U P D 2
C66A C 0.293(3) 0.908(4) 0.040(3) 0.038(3) Uani 0.345(8) 1 d D U P D 2
H66A H 0.2655 0.8668 0.0604 0.046 Uiso 0.345(8) 1 calc R U P D 2
P6 P 0.2625(5) 0.9723(4) 0.2089(5) 0.0290(15) Uani 0.522(9) 1 d D U P E 1
Se6 Se 0.3540(2) 1.0328(3) 0.1765(4) 0.0770(14) Uani 0.522(9) 1 d D U P E 1
C67 C 0.2176(11) 0.9952(16) 0.2846(8) 0.037(2) Uani 0.522(9) 1 d D U P E 1
C68 C 0.2720(12) 1.0109(16) 0.3264(9) 0.045(3) Uani 0.522(9) 1 d D U P E 1
H68 H 0.3308 1.0066 0.3157 0.054 Uiso 0.522(9) 1 calc R U P E 1
C69 C 0.2397(13) 1.0329(16) 0.3835(9) 0.056(3) Uani 0.522(9) 1 d D U P E 1
H69 H 0.2742 1.0476 0.4104 0.067 Uiso 0.522(9) 1 calc R U P E 1
C70 C 0.1572(12) 1.0332(14) 0.4007(9) 0.060(3) Uani 0.522(9) 1 d D U P E 1
H70 H 0.1348 1.0490 0.4395 0.072 Uiso 0.522(9) 1 calc R U P E 1
C71 C 0.1061(11) 1.0112(14) 0.3631(8) 0.057(3) Uani 0.522(9) 1 d D U P E 1
H71 H 0.0508 1.0089 0.3773 0.068 Uiso 0.522(9) 1 calc R U P E 1
C72 C 0.1363(10) 0.9924(12) 0.3040(8) 0.045(3) Uani 0.522(9) 1 d D U P E 1
H72 H 0.1014 0.9777 0.2774 0.054 Uiso 0.522(9) 1 calc R U P E 1
C73 C 0.1590(12) 1.0209(12) 0.1394(9) 0.035(2) Uani 0.522(9) 1 d D U P E 1
C74 C 0.1202(10) 1.1164(9) 0.0803(7) 0.034(2) Uani 0.522(9) 1 d D U P E 1
H74 H 0.1505 1.1557 0.0751 0.041 Uiso 0.522(9) 1 calc R U P E 1
C75 C 0.0393(10) 1.1564(9) 0.0289(7) 0.035(3) Uani 0.522(9) 1 d D U P E 1
H75 H 0.0152 1.2211 -0.0103 0.042 Uiso 0.522(9) 1 calc R U P E 1
C76 C -0.0051(10) 1.0988(8) 0.0369(6) 0.034(2) Uani 0.522(9) 1 d D U P E 1
H76 H -0.0604 1.1243 0.0029 0.041 Uiso 0.522(9) 1 calc R U P E 1
C77 C 0.0315(10) 1.0038(9) 0.0948(6) 0.033(2) Uani 0.522(9) 1 d D U P E 1
H77 H 0.0010 0.9647 0.0997 0.040 Uiso 0.522(9) 1 calc R U P E 1
C78 C 0.1123(11) 0.9654(11) 0.1454(8) 0.032(2) Uani 0.522(9) 1 d D U P E 1
H78 H 0.1359 0.9007 0.1846 0.039 Uiso 0.522(9) 1 calc R U P E 1
P6A P 0.2758(6) 0.9707(4) 0.1992(5) 0.0298(16) Uani 0.478(9) 1 d D U P E 2
Se6A Se 0.3661(4) 1.0243(3) 0.15627(13) 0.0615(11) Uani 0.478(9) 1 d D U P E 2
C67A C 0.2354(11) 0.9988(16) 0.2744(9) 0.033(2) Uani 0.478(9) 1 d D U P E 2
C68A C 0.2965(12) 1.0096(17) 0.3138(9) 0.039(3) Uani 0.478(9) 1 d D U P E 2
H68A H 0.3561 1.0005 0.3016 0.047 Uiso 0.478(9) 1 calc R U P E 2
C69A C 0.2695(11) 1.0336(15) 0.3705(9) 0.043(3) Uani 0.478(9) 1 d D U P E 2
H69A H 0.3131 1.0344 0.4007 0.052 Uiso 0.478(9) 1 calc R U P E 2
C70A C 0.1791(10) 1.0564(13) 0.3835(8) 0.038(3) Uani 0.478(9) 1 d D U P E 2
H70A H 0.1604 1.0758 0.4215 0.046 Uiso 0.478(9) 1 calc R U P E 2
C71A C 0.1145(10) 1.0518(13) 0.3421(8) 0.043(3) Uani 0.478(9) 1 d D U P E 2
H71A H 0.0523 1.0683 0.3513 0.052 Uiso 0.478(9) 1 calc R U P E 2
C72A C 0.1440(11) 1.0221(12) 0.2867(8) 0.040(3) Uani 0.478(9) 1 d D U P E 2
H72A H 0.1018 1.0179 0.2578 0.048 Uiso 0.478(9) 1 calc R U P E 2
C73A C 0.1670(14) 1.0324(13) 0.1331(9) 0.038(2) Uani 0.478(9) 1 d D U P E 2
C74A C 0.1450(13) 1.1294(11) 0.0829(9) 0.041(3) Uani 0.478(9) 1 d D U P E 2
H74A H 0.1809 1.1603 0.0869 0.049 Uiso 0.478(9) 1 calc R U P E 2
C75A C 0.0683(12) 1.1775(11) 0.0272(8) 0.046(3) Uani 0.478(9) 1 d D U P E 2
H75A H 0.0496 1.2439 -0.0082 0.056 Uiso 0.478(9) 1 calc R U P E 2
C76A C 0.0184(12) 1.1296(10) 0.0226(8) 0.043(3) Uani 0.478(9) 1 d D U P E 2
H76A H -0.0353 1.1648 -0.0155 0.051 Uiso 0.478(9) 1 calc R U P E 2
C77A C 0.0441(12) 1.0319(11) 0.0718(8) 0.042(3) Uani 0.478(9) 1 d D U P E 2
H77A H 0.0104 0.9995 0.0662 0.050 Uiso 0.478(9) 1 calc R U P E 2
C78A C 0.1202(13) 0.9820(13) 0.1297(9) 0.039(3) Uani 0.478(9) 1 d D U P E 2
H78A H 0.1388 0.9158 0.1652 0.047 Uiso 0.478(9) 1 calc R U P E 2
O1 O 0.3399(8) 0.5274(10) 0.5247(6) 0.056(3) Uani 0.580(14) 1 d D U P A 1
C79 C 0.3211(10) 0.4696(12) 0.5901(6) 0.054(3) Uani 0.580(14) 1 d D U P A 1
H79A H 0.2988 0.5081 0.6197 0.064 Uiso 0.580(14) 1 calc R U P A 1
H79B H 0.3796 0.4042 0.6184 0.064 Uiso 0.580(14) 1 calc R U P A 1
C80 C 0.2435(11) 0.4515(11) 0.5669(7) 0.056(3) Uani 0.580(14) 1 d D U P A 1
H80A H 0.2715 0.3847 0.5651 0.067 Uiso 0.580(14) 1 calc R U P A 1
H80B H 0.1981 0.4553 0.5997 0.067 Uiso 0.580(14) 1 calc R U P A 1
C81 C 0.1948(11) 0.5386(11) 0.4921(7) 0.059(3) Uani 0.580(14) 1 d D U P A 1
H81A H 0.1262 0.5816 0.4900 0.071 Uiso 0.580(14) 1 calc R U P A 1
H81B H 0.2004 0.5118 0.4556 0.071 Uiso 0.580(14) 1 calc R U P A 1
C82 C 0.2462(10) 0.6002(10) 0.4786(8) 0.060(3) Uani 0.580(14) 1 d D U P A 1
H82A H 0.2510 0.6267 0.4277 0.072 Uiso 0.580(14) 1 calc R U P A 1
H82B H 0.2126 0.6579 0.4917 0.072 Uiso 0.580(14) 1 calc R U P A 1
O1A O 0.3076(10) 0.5441(13) 0.5015(8) 0.052(3) Uani 0.420(14) 1 d D U P A 2
C79A C 0.2778(15) 0.521(2) 0.5681(9) 0.059(3) Uani 0.420(14) 1 d D U P A 2
H79C H 0.2526 0.5802 0.5803 0.071 Uiso 0.420(14) 1 calc R U P A 2
H79D H 0.3317 0.4622 0.6071 0.071 Uiso 0.420(14) 1 calc R U P A 2
C80A C 0.1990(16) 0.4971(19) 0.5567(11) 0.065(3) Uani 0.420(14) 1 d D U P A 2
H80C H 0.2260 0.4274 0.5602 0.078 Uiso 0.420(14) 1 calc R U P A 2
H80D H 0.1565 0.5061 0.5913 0.078 Uiso 0.420(14) 1 calc R U P A 2
C81A C 0.1479(14) 0.5766(19) 0.4810(11) 0.060(3) Uani 0.420(14) 1 d D U P A 2
H81C H 0.1282 0.5482 0.4534 0.073 Uiso 0.420(14) 1 calc R U P A 2
H81D H 0.0905 0.6361 0.4813 0.073 Uiso 0.420(14) 1 calc R U P A 2
C82A C 0.2183(13) 0.6060(15) 0.4491(10) 0.049(3) Uani 0.420(14) 1 d D U P A 2
H82C H 0.2282 0.5950 0.4050 0.059 Uiso 0.420(14) 1 calc R U P A 2
H82D H 0.1944 0.6789 0.4363 0.059 Uiso 0.420(14) 1 calc R U P A 2
O2 O 0.5525(5) 0.3364(4) 0.5418(3) 0.0480(16) Uani 0.834(8) 1 d D U P A 1
C83 C 0.6377(6) 0.2676(7) 0.5267(5) 0.048(2) Uani 0.834(8) 1 d D U P A 1
H83A H 0.6849 0.2140 0.5716 0.057 Uiso 0.834(8) 1 calc R U P A 1
H83B H 0.6674 0.3045 0.4953 0.057 Uiso 0.834(8) 1 calc R U P A 1
C84 C 0.6019(7) 0.2217(7) 0.4884(5) 0.056(2) Uani 0.834(8) 1 d D U P A 1
H84A H 0.5791 0.2652 0.4362 0.067 Uiso 0.834(8) 1 calc R U P A 1
H84B H 0.6523 0.1525 0.4964 0.067 Uiso 0.834(8) 1 calc R U P A 1
C85 C 0.5199(9) 0.2195(10) 0.5251(7) 0.068(2) Uani 0.834(8) 1 d D U P A 1
H85A H 0.4627 0.2465 0.4890 0.081 Uiso 0.834(8) 1 calc R U P A 1
H85B H 0.5384 0.1490 0.5588 0.081 Uiso 0.834(8) 1 calc R U P A 1
C86 C 0.4999(8) 0.2836(8) 0.5639(6) 0.065(2) Uani 0.834(8) 1 d D U P A 1
H86A H 0.4307 0.3327 0.5525 0.078 Uiso 0.834(8) 1 calc R U P A 1
H86B H 0.5199 0.2410 0.6163 0.078 Uiso 0.834(8) 1 calc R U P A 1
O2A O 0.494(3) 0.3500(17) 0.5477(10) 0.061(4) Uani 0.166(8) 1 d D U P A 2
C83A C 0.567(3) 0.276(3) 0.528(2) 0.064(3) Uani 0.166(8) 1 d D U P A 2
H83C H 0.6283 0.2399 0.5617 0.077 Uiso 0.166(8) 1 calc R U P A 2
H83D H 0.5751 0.3100 0.4789 0.077 Uiso 0.166(8) 1 calc R U P A 2
C84A C 0.534(4) 0.201(4) 0.529(3) 0.065(4) Uani 0.166(8) 1 d D U P A 2
H84C H 0.5870 0.1302 0.5543 0.078 Uiso 0.166(8) 1 calc R U P A 2
H84D H 0.5107 0.2142 0.4802 0.078 Uiso 0.166(8) 1 calc R U P A 2
C85A C 0.454(3) 0.223(3) 0.571(3) 0.068(4) Uani 0.166(8) 1 d D U P A 2
H85C H 0.4620 0.1595 0.6091 0.082 Uiso 0.166(8) 1 calc R U P A 2
H85D H 0.3908 0.2596 0.5385 0.082 Uiso 0.166(8) 1 calc R U P A 2
C86A C 0.462(3) 0.291(3) 0.6035(17) 0.069(5) Uani 0.166(8) 1 d D U P A 2
H86C H 0.4002 0.3350 0.6117 0.083 Uiso 0.166(8) 1 calc R U P A 2
H86D H 0.5101 0.2493 0.6492 0.083 Uiso 0.166(8) 1 calc R U P A 2
O3 O 0.7351(6) 0.6124(7) 0.0255(5) 0.0440(17) Uani 0.634(3) 1 d D U P F 1
C87 C 0.7062(10) 0.7158(10) -0.0115(8) 0.055(2) Uani 0.634(3) 1 d D U P F 1
H87A H 0.7592 0.7250 -0.0306 0.067 Uiso 0.634(3) 1 calc R U P F 1
H87B H 0.6841 0.7509 0.0202 0.067 Uiso 0.634(3) 1 calc R U P F 1
C88 C 0.6220(9) 0.7577(10) -0.0742(7) 0.058(3) Uani 0.634(3) 1 d D U P F 1
H88A H 0.5777 0.8312 -0.0901 0.070 Uiso 0.634(3) 1 calc R U P F 1
H88B H 0.6461 0.7452 -0.1158 0.070 Uiso 0.634(3) 1 calc R U P F 1
C89 C 0.5758(8) 0.6965(10) -0.0390(7) 0.045(2) Uani 0.634(3) 1 d D U P F 1
H89A H 0.5391 0.6921 -0.0747 0.054 Uiso 0.634(3) 1 calc R U P F 1
H89B H 0.5331 0.7249 -0.0094 0.054 Uiso 0.634(3) 1 calc R U P F 1
C90 C 0.6608(8) 0.5950(9) 0.0064(8) 0.045(2) Uani 0.634(3) 1 d D U P F 1
H90A H 0.6437 0.5591 0.0502 0.054 Uiso 0.634(3) 1 calc R U P F 1
H90B H 0.6828 0.5527 -0.0206 0.054 Uiso 0.634(3) 1 calc R U P F 1
O3A O 0.765(3) 0.674(4) -0.012(3) 0.051(4) Uani 0.108(3) 1 d D U P G 2
C87A C 0.665(4) 0.741(3) -0.020(4) 0.052(3) Uani 0.108(3) 1 d D U P G 2
H87C H 0.6435 0.8092 -0.0594 0.062 Uiso 0.108(3) 1 calc R U P G 2
H87D H 0.6519 0.7489 0.0251 0.062 Uiso 0.108(3) 1 calc R U P G 2
C88A C 0.617(3) 0.687(5) -0.037(4) 0.050(3) Uani 0.108(3) 1 d D U P G 2
H88C H 0.5525 0.7092 -0.0250 0.060 Uiso 0.108(3) 1 calc R U P G 2
H88D H 0.6116 0.6982 -0.0877 0.060 Uiso 0.108(3) 1 calc R U P G 2
C89A C 0.687(4) 0.578(4) 0.013(5) 0.048(3) Uani 0.108(3) 1 d D U P G 2
H89C H 0.6638 0.5555 0.0575 0.058 Uiso 0.108(3) 1 calc R U P G 2
H89D H 0.6966 0.5324 -0.0103 0.058 Uiso 0.108(3) 1 calc R U P G 2
C90A C 0.779(3) 0.574(4) 0.031(4) 0.048(4) Uani 0.108(3) 1 d D U P G 2
H90C H 0.7950 0.5568 0.0822 0.057 Uiso 0.108(3) 1 calc R U P G 2
H90D H 0.8321 0.5231 0.0191 0.057 Uiso 0.108(3) 1 calc R U P G 2
O3B O 0.7763(13) 0.6051(17) -0.0011(12) 0.049(3) Uani 0.258(3) 1 d D U P H 3
C87B C 0.7245(18) 0.7131(19) -0.028(2) 0.053(3) Uani 0.258(3) 1 d D U P H 3
H87E H 0.7321 0.7450 -0.0770 0.064 Uiso 0.258(3) 1 calc R U P H 3
H87F H 0.7485 0.7349 0.0032 0.064 Uiso 0.258(3) 1 calc R U P H 3
C88B C 0.6175(17) 0.7453(19) -0.0266(18) 0.053(3) Uani 0.258(3) 1 d D U P H 3
H88E H 0.6005 0.7517 0.0181 0.063 Uiso 0.258(3) 1 calc R U P H 3
H88F H 0.5744 0.8097 -0.0685 0.063 Uiso 0.258(3) 1 calc R U P H 3
C89B C 0.6165(17) 0.655(2) -0.031(2) 0.050(3) Uani 0.258(3) 1 d D U P H 3
H89E H 0.6023 0.6166 0.0138 0.060 Uiso 0.258(3) 1 calc R U P H 3
H89F H 0.5674 0.6781 -0.0720 0.060 Uiso 0.258(3) 1 calc R U P H 3
C90B C 0.7145(16) 0.590(2) -0.0395(15) 0.050(3) Uani 0.258(3) 1 d D U P H 3
H90E H 0.7314 0.5173 -0.0185 0.060 Uiso 0.258(3) 1 calc R U P H 3
H90F H 0.7183 0.6113 -0.0907 0.060 Uiso 0.258(3) 1 calc R U P H 3


_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
Se3 P3 2.1365(15) . ?
Se3 Co1 2.6531(9) . ?
Se4 P4 2.1017(14) . ?
Se5 P5 2.1305(18) . ?
Se5 Co1 2.5919(9) . ?
Co1 N1 2.080(6) . ?
Co1 N1A 2.088(6) . ?
Co1 N4 2.092(4) . ?
Co1 N7 2.117(4) . ?
Co1 Se1A 2.611(5) . ?
Co1 Se1 2.635(4) . ?
Co1 K1 3.8561(14) . ?
K1 O2 2.760(6) . ?
K1 O2A 2.765(11) . ?
K1 N2A 2.783(7) . ?
K1 N2 2.798(7) . ?
K1 N8 2.823(5) . ?
K1 O1 2.827(7) . ?
K1 O2 2.836(6) 2_666 ?
K1 O1A 2.838(9) . ?
K1 N5 2.903(4) . ?
K1 O2A 3.04(3) 2_666 ?
K1 N7 3.214(5) . ?
K1 C83A 3.23(4) . ?
P3 C27 1.804(5) . ?
P3 C35 1.806(7) . ?
P3 C29A 1.809(7) . ?
P3 C29 1.812(7) . ?
P3 C35B 1.828(8) . ?
P3 C35A 1.828(7) . ?
P3 C29B 1.829(8) . ?
P4 C28 1.796(5) . ?
P4 C47 1.818(6) . ?
P4 C41 1.819(6) . ?
P4 C41A 1.819(6) . ?
P5 C53 1.801(6) . ?
P5 C55 1.806(7) . ?
P5 C61 1.813(7) . ?
P5 C61A 1.813(8) . ?
P5 C55A 1.823(8) . ?
N4 N5 1.334(6) . ?
N4 C27 1.356(6) . ?
N5 N6 1.333(6) . ?
N6 C28 1.347(7) . ?
N7 N8 1.338(6) . ?
N7 C53 1.362(7) . ?
N8 N9 1.327(6) . ?
N9 C54 1.360(8) . ?
C1 N1 1.348(7) . ?
C1 C2 1.405(8) . ?
C1 P1 1.794(6) . ?
C2 N3 1.354(7) . ?
C2 P2 1.800(6) . ?
N1 N2 1.341(7) . ?
N2 N3 1.343(7) . ?
P1 C9 1.812(7) . ?
P1 C3 1.816(7) . ?
P1 Se1 2.140(4) . ?
C3 C8 1.386(9) . ?
C3 C4 1.389(8) . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.374(9) . ?
C9 C14 1.398(8) . ?
C10 C11 1.397(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.819(7) . ?
P2 C21 1.830(7) . ?
P2 Se2 2.123(4) . ?
C15 C16 1.383(8) . ?
C15 C20 1.398(8) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.384(9) . ?
C21 C26 1.392(9) . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C1A N1A 1.347(8) . ?
C1A C2A 1.403(8) . ?
C1A P1A 1.796(7) . ?
C2A N3A 1.357(8) . ?
C2A P2A 1.799(7) . ?
N1A N2A 1.343(8) . ?
N2A N3A 1.339(8) . ?
P1A C3A 1.812(7) . ?
P1A C9A 1.813(7) . ?
P1A Se1A 2.137(5) . ?
C3A C4A 1.382(9) . ?
C3A C8A 1.389(10) . ?
C4A C5A 1.389(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.370(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.386(10) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.370(10) . ?
C9A C14A 1.397(10) . ?
C10A C11A 1.402(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.377(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.372(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(11) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
P2A C15A 1.819(8) . ?
P2A C21A 1.831(8) . ?
P2A C21B 1.836(10) . ?
P2A Se2A 2.115(5) . ?
C15A C16A 1.382(9) . ?
C15A C20A 1.397(10) . ?
C16A C17A 1.391(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.377(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.371(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.382(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.384(12) . ?
C21A C26A 1.386(11) . ?
C22A C23A 1.396(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.351(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(11) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C21B C22B 1.394(17) . ?
C21B C26B 1.397(17) . ?
C22B C23B 1.392(18) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.392(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.390(18) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.400(18) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27 C28 1.404(7) . ?
C29 C30 1.355(8) . ?
C29 C34 1.409(9) . ?
C30 C31 1.394(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.373(8) . ?
C35 C36 1.405(9) . ?
C36 C37 1.396(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C29A C30A 1.386(9) . ?
C29A C34A 1.411(9) . ?
C30A C31A 1.390(9) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.392(9) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.391(9) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.390(9) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C40A 1.413(9) . ?
C35A C36A 1.419(9) . ?
C36A C37A 1.394(9) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.396(9) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.395(9) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.395(9) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C29B C30B 1.385(9) . ?
C29B C34B 1.417(10) . ?
C30B C31B 1.391(9) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.393(10) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.393(10) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.392(9) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C40B 1.404(9) . ?
C35B C36B 1.414(9) . ?
C36B C37B 1.394(9) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.396(9) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.395(9) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.395(9) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41 C46 1.387(10) . ?
C41 C42 1.392(10) . ?
C42 C43 1.378(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41A C46A 1.388(13) . ?
C41A C42A 1.395(13) . ?
C42A C43A 1.382(13) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.370(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(13) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.391(13) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C52 1.388(8) . ?
C47 C48 1.393(8) . ?
C48 C49 1.371(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.367(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.384(8) . ?
C54 P6A 1.807(8) . ?
C54 P6 1.822(7) . ?
C55 C60 1.370(11) . ?
C55 C56 1.379(11) . ?
C56 C57 1.383(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(11) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.382(11) . ?
C61 C66 1.387(11) . ?
C62 C63 1.394(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C55A C56A 1.394(13) . ?
C55A C60A 1.402(13) . ?
C56A C57A 1.377(13) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.385(14) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.377(14) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.384(13) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61A C66A 1.385(13) . ?
C61A C62A 1.386(13) . ?
C62A C63A 1.392(13) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.390(13) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.389(14) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.384(14) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
P6 C67 1.810(11) . ?
P6 C73 1.846(11) . ?
P6 Se6 2.109(7) . ?
C67 C72 1.385(12) . ?
C67 C68 1.402(12) . ?
C68 C69 1.388(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.399(11) . ?
C73 C74 1.408(11) . ?
C74 C75 1.398(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(11) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
P6A C67A 1.815(11) . ?
P6A C73A 1.816(11) . ?
P6A Se6A 2.064(8) . ?
C67A C72A 1.391(12) . ?
C67A C68A 1.392(12) . ?
C68A C69A 1.377(12) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.382(12) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.396(12) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.404(12) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A C78A 1.372(12) . ?
C73A C74A 1.399(12) . ?
C74A C75A 1.378(12) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.384(13) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.387(12) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.395(12) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
O1 C79 1.447(8) . ?
O1 C82 1.450(8) . ?
O1 K1 3.242(12) 2_666 ?
C79 C80 1.530(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.530(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.531(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O1A C79A 1.421(14) . ?
O1A C82A 1.452(14) . ?
C79A C80A 1.539(15) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A C81A 1.514(16) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A C82A 1.487(15) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
O2 C86 1.433(10) . ?
O2 C83 1.446(10) . ?
O2 K1 2.836(6) 2_666 ?
C83 C84 1.543(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.529(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.474(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2A C83A 1.444(13) . ?
O2A C86A 1.456(13) . ?
O2A K1 3.04(3) 2_666 ?
C83A C84A 1.526(12) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.532(13) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.548(13) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
O3 C87 1.402(12) . ?
O3 C90 1.441(11) . ?
C87 C88 1.571(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.490(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.500(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3A C87A 1.434(17) . ?
O3A C90A 1.439(17) . ?
C87A C88A 1.552(18) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.518(18) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.500(18) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
O3B C87B 1.426(16) . ?
O3B C90B 1.443(16) . ?
C87B C88B 1.557(16) . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C88B C89B 1.521(17) . ?
C88B H88E 0.9900 . ?
C88B H88F 0.9900 . ?
C89B C90B 1.504(17) . ?
C89B H89E 0.9900 . ?
C89B H89F 0.9900 . ?
C90B H90E 0.9900 . ?
C90B H90F 0.9900 . ?

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
P3 Se3 Co1 95.68(4) . . ?
P5 Se5 Co1 95.16(5) . . ?
N1 Co1 N4 94.5(3) . . ?
N1A Co1 N4 96.6(5) . . ?
N1 Co1 N7 101.3(2) . . ?
N1A Co1 N7 100.2(2) . . ?
N4 Co1 N7 94.66(16) . . ?
N1 Co1 Se5 92.7(3) . . ?
N1A Co1 Se5 90.6(5) . . ?
N4 Co1 Se5 172.04(12) . . ?
N7 Co1 Se5 87.29(12) . . ?
N1A Co1 Se1A 86.1(2) . . ?
N4 Co1 Se1A 92.5(3) . . ?
N7 Co1 Se1A 169.9(3) . . ?
Se5 Co1 Se1A 84.7(3) . . ?
N1 Co1 Se1 85.41(19) . . ?
N4 Co1 Se1 89.1(3) . . ?
N7 Co1 Se1 172.0(2) . . ?
Se5 Co1 Se1 88.0(2) . . ?
N1 Co1 Se3 170.65(19) . . ?
N1A Co1 Se3 171.3(2) . . ?
N4 Co1 Se3 85.63(12) . . ?
N7 Co1 Se3 87.97(12) . . ?
Se5 Co1 Se3 86.74(3) . . ?
Se1A Co1 Se3 85.47(13) . . ?
Se1 Co1 Se3 85.25(11) . . ?
N1 Co1 K1 61.3(2) . . ?
N1A Co1 K1 61.8(3) . . ?
N4 Co1 K1 61.94(12) . . ?
N7 Co1 K1 56.47(12) . . ?
Se5 Co1 K1 124.99(3) . . ?
Se1A Co1 K1 133.5(2) . . ?
Se1 Co1 K1 131.41(18) . . ?
Se3 Co1 K1 126.21(3) . . ?
O2A K1 N2A 111.4(8) . . ?
O2 K1 N2 98.4(2) . . ?
O2 K1 N8 169.96(18) . . ?
O2A K1 N8 151.4(8) . . ?
N2A K1 N8 90.8(2) . . ?
N2 K1 N8 89.6(2) . . ?
O2 K1 O1 72.7(3) . . ?
N2 K1 O1 167.8(3) . . ?
N8 K1 O1 98.5(3) . . ?
O2 K1 O2 103.16(15) . 2_666 ?
N2 K1 O2 118.9(2) . 2_666 ?
N8 K1 O2 77.89(15) . 2_666 ?
O1 K1 O2 72.1(3) . 2_666 ?
O2A K1 O1A 64.6(9) . . ?
N2A K1 O1A 163.8(4) . . ?
N8 K1 O1A 89.0(4) . . ?
O2 K1 N5 95.17(16) . . ?
O2A K1 N5 85.9(7) . . ?
N2A K1 N5 80.3(2) . . ?
N2 K1 N5 79.8(2) . . ?
N8 K1 N5 80.25(13) . . ?
O1 K1 N5 92.5(3) . . ?
O2 K1 N5 150.87(17) 2_666 . ?
O1A K1 N5 83.7(3) . . ?
O2A K1 O2A 106.5(5) . 2_666 ?
N2A K1 O2A 103.5(7) . 2_666 ?
N8 K1 O2A 84.2(4) . 2_666 ?
O1A K1 O2A 92.7(7) . 2_666 ?
N5 K1 O2A 164.1(5) . 2_666 ?
O2 K1 N7 162.79(17) . . ?
O2A K1 N7 163.6(7) . . ?
N2A K1 N7 66.3(2) . . ?
N2 K1 N7 65.08(19) . . ?
N8 K1 N7 24.52(12) . . ?
O1 K1 N7 122.8(3) . . ?
O2 K1 N7 89.89(14) 2_666 . ?
O1A K1 N7 112.7(4) . . ?
N5 K1 N7 77.67(12) . . ?
O2A K1 N7 89.6(3) 2_666 . ?
O2A K1 C83A 26.5(5) . . ?
N2A K1 C83A 84.9(6) . . ?
N8 K1 C83A 159.9(8) . . ?
O1A K1 C83A 89.6(6) . . ?
N5 K1 C83A 79.7(8) . . ?
O2A K1 C83A 115.9(9) 2_666 . ?
N7 K1 C83A 145.8(7) . . ?
C27 P3 C35 109.9(6) . . ?
C27 P3 C29A 101.9(5) . . ?
C27 P3 C29 110.1(5) . . ?
C35 P3 C29 103.1(5) . . ?
C27 P3 C35B 110.8(10) . . ?
C27 P3 C35A 111.7(10) . . ?
C29A P3 C35A 117.4(7) . . ?
C27 P3 C29B 111.0(8) . . ?
C35B P3 C29B 112.2(10) . . ?
C27 P3 Se3 108.80(17) . . ?
C35 P3 Se3 115.5(5) . . ?
C29A P3 Se3 110.0(6) . . ?
C29 P3 Se3 109.3(6) . . ?
C35B P3 Se3 103.4(11) . . ?
C35A P3 Se3 106.8(8) . . ?
C29B P3 Se3 110.3(11) . . ?
C28 P4 C47 105.2(2) . . ?
C28 P4 C41 102.1(5) . . ?
C47 P4 C41 106.1(6) . . ?
C28 P4 C41A 104.6(8) . . ?
C47 P4 C41A 104.1(9) . . ?
C28 P4 Se4 114.72(17) . . ?
C47 P4 Se4 111.98(18) . . ?
C41 P4 Se4 115.7(5) . . ?
C41A P4 Se4 115.1(9) . . ?
C53 P5 C55 108.8(5) . . ?
C53 P5 C61 111.2(4) . . ?
C55 P5 C61 109.2(5) . . ?
C53 P5 C61A 102.4(10) . . ?
C53 P5 C55A 104.3(7) . . ?
C61A P5 C55A 107.6(9) . . ?
C53 P5 Se5 109.33(18) . . ?
C55 P5 Se5 111.8(4) . . ?
C61 P5 Se5 106.5(4) . . ?
C61A P5 Se5 115.1(10) . . ?
C55A P5 Se5 116.6(6) . . ?
N5 N4 C27 108.5(4) . . ?
N5 N4 Co1 120.1(3) . . ?
C27 N4 Co1 128.6(3) . . ?
N5 N4 K1 56.6(2) . . ?
C27 N4 K1 138.8(3) . . ?
Co1 N4 K1 85.33(13) . . ?
N6 N5 N4 110.2(4) . . ?
N6 N5 K1 128.5(3) . . ?
N4 N5 K1 100.8(3) . . ?
N5 N6 C28 107.5(4) . . ?
N8 N7 C53 108.1(4) . . ?
N8 N7 Co1 119.5(3) . . ?
C53 N7 Co1 125.8(4) . . ?
N8 N7 K1 61.2(3) . . ?
C53 N7 K1 137.4(3) . . ?
Co1 N7 K1 90.24(14) . . ?
N9 N8 N7 110.2(4) . . ?
N9 N8 K1 130.0(3) . . ?
N7 N8 K1 94.3(3) . . ?
N8 N9 C54 107.4(4) . . ?
N1 C1 C2 105.9(5) . . ?
N1 C1 P1 118.7(5) . . ?
C2 C1 P1 135.3(5) . . ?
N3 C2 C1 108.0(5) . . ?
N3 C2 P2 119.0(5) . . ?
C1 C2 P2 133.0(5) . . ?
N2 N1 C1 109.1(5) . . ?
N2 N1 Co1 118.1(5) . . ?
C1 N1 Co1 129.7(4) . . ?
N2 N1 K1 53.2(4) . . ?
C1 N1 K1 139.0(4) . . ?
Co1 N1 K1 86.2(2) . . ?
N1 N2 N3 109.5(5) . . ?
N1 N2 K1 104.3(5) . . ?
N3 N2 K1 126.4(5) . . ?
N2 N3 C2 107.4(5) . . ?
C1 P1 C9 109.0(4) . . ?
C1 P1 C3 109.5(4) . . ?
C9 P1 C3 110.4(4) . . ?
C1 P1 Se1 107.9(3) . . ?
C9 P1 Se1 109.1(3) . . ?
C3 P1 Se1 111.0(3) . . ?
P1 Se1 Co1 96.33(16) . . ?
C8 C3 C4 119.2(7) . . ?
C8 C3 P1 118.3(5) . . ?
C4 C3 P1 122.4(6) . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 120.9(7) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C14 119.7(7) . . ?
C10 C9 P1 117.9(5) . . ?
C14 C9 P1 121.2(6) . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.4(8) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C2 P2 C15 104.4(4) . . ?
C2 P2 C21 105.6(4) . . ?
C15 P2 C21 102.0(4) . . ?
C2 P2 Se2 113.4(3) . . ?
C15 P2 Se2 115.5(3) . . ?
C21 P2 Se2 114.7(3) . . ?
C16 C15 C20 118.8(7) . . ?
C16 C15 P2 119.2(6) . . ?
C20 C15 P2 121.9(5) . . ?
C15 C16 C17 120.2(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 118.9(7) . . ?
C22 C21 P2 117.0(6) . . ?
C26 C21 P2 123.6(6) . . ?
C21 C22 C23 120.1(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 121.1(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.3(7) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
N1A C1A C2A 106.6(5) . . ?
N1A C1A P1A 118.5(5) . . ?
C2A C1A P1A 134.8(5) . . ?
N3A C2A C1A 107.6(5) . . ?
N3A C2A P2A 118.6(5) . . ?
C1A C2A P2A 133.2(6) . . ?
N2A N1A C1A 108.4(5) . . ?
N2A N1A Co1 121.4(5) . . ?
C1A N1A Co1 129.6(5) . . ?
N2A N1A K1 51.7(5) . . ?
C1A N1A K1 135.9(8) . . ?
Co1 N1A K1 85.6(3) . . ?
N3A N2A N1A 110.1(5) . . ?
N3A N2A K1 122.1(7) . . ?
N1A N2A K1 106.0(6) . . ?
N2A N3A C2A 107.3(5) . . ?
C1A P1A C3A 109.2(4) . . ?
C1A P1A C9A 108.2(4) . . ?
C3A P1A C9A 110.5(4) . . ?
C1A P1A Se1A 107.8(3) . . ?
C3A P1A Se1A 111.2(4) . . ?
C9A P1A Se1A 109.7(4) . . ?
P1A Se1A Co1 96.48(18) . . ?
C4A C3A C8A 119.7(7) . . ?
C4A C3A P1A 123.2(7) . . ?
C8A C3A P1A 117.1(6) . . ?
C3A C4A C5A 119.3(9) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 120.2(8) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C7A C6A C5A 120.7(8) . . ?
C7A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6A C7A C8A 119.0(9) . . ?
C6A C7A H7A 120.5 . . ?
C8A C7A H7A 120.5 . . ?
C7A C8A C3A 120.9(8) . . ?
C7A C8A H8A 119.6 . . ?
C3A C8A H8A 119.6 . . ?
C10A C9A C14A 120.0(7) . . ?
C10A C9A P1A 119.1(6) . . ?
C14A C9A P1A 120.8(6) . . ?
C9A C10A C11A 119.3(8) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 120.0(9) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C13A C12A C11A 120.3(8) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C14A 119.9(8) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C9A 119.8(9) . . ?
C13A C14A H14A 120.1 . . ?
C9A C14A H14A 120.1 . . ?
C2A P2A C15A 104.4(4) . . ?
C2A P2A C21A 105.4(5) . . ?
C15A P2A C21A 102.0(4) . . ?
C2A P2A Se2A 114.2(4) . . ?
C15A P2A Se2A 115.1(4) . . ?
C21A P2A Se2A 114.2(4) . . ?
C16A C15A C20A 119.1(7) . . ?
C16A C15A P2A 119.6(6) . . ?
C20A C15A P2A 121.3(6) . . ?
C15A C16A C17A 119.7(8) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C18A C17A C16A 120.4(8) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C19A C18A C17A 120.2(8) . . ?
C19A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
C18A C19A C20A 119.8(8) . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A C15A 120.5(8) . . ?
C19A C20A H20A 119.7 . . ?
C15A C20A H20A 119.7 . . ?
C22A C21A C26A 119.1(8) . . ?
C22A C21A P2A 116.9(7) . . ?
C26A C21A P2A 123.8(7) . . ?
C21A C22A C23A 119.9(9) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 121.0(10) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A H23A 119.5 . . ?
C23A C24A C25A 118.7(9) . . ?
C23A C24A H24A 120.6 . . ?
C25A C24A H24A 120.6 . . ?
C26A C25A C24A 119.7(9) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C21A C26A C25A 119.9(9) . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C22B C21B C26B 117.5(14) . . ?
C23B C22B C21B 121.6(15) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C24B C23B C22B 119.5(16) . . ?
C24B C23B H23B 120.2 . . ?
C22B C23B H23B 120.2 . . ?
C25B C24B C23B 118.9(15) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 120.5 . . ?
C24B C25B C26B 120.1(16) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C21B C26B C25B 121.0(15) . . ?
C21B C26B H26B 119.5 . . ?
C25B C26B H26B 119.5 . . ?
N4 C27 C28 105.7(4) . . ?
N4 C27 P3 118.0(4) . . ?
C28 C27 P3 136.2(4) . . ?
N6 C28 C27 108.0(4) . . ?
N6 C28 P4 119.6(4) . . ?
C27 C28 P4 132.2(4) . . ?
C30 C29 C34 123.7(7) . . ?
C30 C29 P3 116.4(7) . . ?
C34 C29 P3 119.5(7) . . ?
C29 C30 C31 117.6(8) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 119.3(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C29 117.6(8) . . ?
C33 C34 H34 121.2 . . ?
C29 C34 H34 121.2 . . ?
C40 C35 C36 124.2(7) . . ?
C40 C35 P3 116.2(7) . . ?
C36 C35 P3 117.9(7) . . ?
C37 C36 C35 116.6(8) . . ?
C37 C36 H36 121.7 . . ?
C35 C36 H36 121.7 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 122.1(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C40 118.8(8) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C39 118.2(8) . . ?
C35 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C30A C29A C34A 117.3(8) . . ?
C30A C29A P3 121.9(9) . . ?
C34A C29A P3 120.2(9) . . ?
C29A C30A C31A 121.7(9) . . ?
C29A C30A H30A 119.1 . . ?
C31A C30A H30A 119.1 . . ?
C30A C31A C32A 120.4(10) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C33A C32A C31A 118.9(9) . . ?
C33A C32A H32A 120.5 . . ?
C31A C32A H32A 120.5 . . ?
C34A C33A C32A 120.3(9) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C33A C34A C29A 121.3(9) . . ?
C33A C34A H34A 119.4 . . ?
C29A C34A H34A 119.4 . . ?
C40A C35A C36A 114.3(8) . . ?
C40A C35A P3 117.4(11) . . ?
C36A C35A P3 126.2(13) . . ?
C37A C36A C35A 122.8(9) . . ?
C37A C36A H36A 118.6 . . ?
C35A C36A H36A 118.6 . . ?
C36A C37A C38A 120.4(9) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A H37A 119.8 . . ?
C39A C38A C37A 117.9(9) . . ?
C39A C38A H38A 121.0 . . ?
C37A C38A H38A 121.0 . . ?
C40A C39A C38A 121.1(9) . . ?
C40A C39A H39A 119.5 . . ?
C38A C39A H39A 119.5 . . ?
C39A C40A C35A 122.6(9) . . ?
C39A C40A H40A 118.7 . . ?
C35A C40A H40A 118.7 . . ?
C30B C29B C34B 115.6(10) . . ?
C30B C29B P3 121.7(16) . . ?
C34B C29B P3 118.1(17) . . ?
C29B C30B C31B 121.5(10) . . ?
C29B C30B H30B 119.2 . . ?
C31B C30B H30B 119.2 . . ?
C30B C31B C32B 120.9(11) . . ?
C30B C31B H31B 119.6 . . ?
C32B C31B H31B 119.6 . . ?
C31B C32B C33B 118.4(10) . . ?
C31B C32B H32B 120.8 . . ?
C33B C32B H32B 120.8 . . ?
C34B C33B C32B 119.6(10) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C29B 121.7(11) . . ?
C33B C34B H34B 119.2 . . ?
C29B C34B H34B 119.2 . . ?
C40B C35B C36B 116.9(9) . . ?
C40B C35B P3 122.9(19) . . ?
C36B C35B P3 120.2(19) . . ?
C37B C36B C35B 121.4(10) . . ?
C37B C36B H36B 119.3 . . ?
C35B C36B H36B 119.3 . . ?
C36B C37B C38B 120.4(10) . . ?
C36B C37B H37B 119.8 . . ?
C38B C37B H37B 119.8 . . ?
C39B C38B C37B 119.1(10) . . ?
C39B C38B H38B 120.4 . . ?
C37B C38B H38B 120.4 . . ?
C38B C39B C40B 120.3(10) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B C35B 121.8(10) . . ?
C39B C40B H40B 119.1 . . ?
C35B C40B H40B 119.1 . . ?
C46 C41 C42 119.7(8) . . ?
C46 C41 P4 119.3(9) . . ?
C42 C41 P4 120.9(8) . . ?
C43 C42 C41 120.9(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.3(9) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.9(9) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.9(10) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 118.9(9) . . ?
C41 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46A C41A C42A 118.0(13) . . ?
C46A C41A P4 125.5(16) . . ?
C42A C41A P4 115.6(14) . . ?
C43A C42A C41A 120.0(13) . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C44A C43A C42A 120.8(14) . . ?
C44A C43A H43A 119.6 . . ?
C42A C43A H43A 119.6 . . ?
C43A C44A C45A 120.0(14) . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C46A 119.1(15) . . ?
C44A C45A H45A 120.5 . . ?
C46A C45A H45A 120.5 . . ?
C41A C46A C45A 121.0(15) . . ?
C41A C46A H46A 119.5 . . ?
C45A C46A H46A 119.5 . . ?
C52 C47 C48 119.2(5) . . ?
C52 C47 P4 119.2(4) . . ?
C48 C47 P4 121.5(4) . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.9(6) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.5(6) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 120.7(6) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 119.5(6) . . ?
C51 C52 H52 120.3 . . ?
C47 C52 H52 120.3 . . ?
N7 C53 C54 106.2(5) . . ?
N7 C53 P5 115.3(4) . . ?
C54 C53 P5 138.4(4) . . ?
N9 C54 C53 108.0(5) . . ?
N9 C54 P6A 120.6(5) . . ?
C53 C54 P6A 131.1(5) . . ?
N9 C54 P6 111.4(5) . . ?
C53 C54 P6 140.0(5) . . ?
C60 C55 C56 121.7(8) . . ?
C60 C55 P5 119.4(8) . . ?
C56 C55 P5 118.7(8) . . ?
C55 C56 C57 119.4(10) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 118.5(11) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C59 C58 C57 122.3(11) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C58 C59 C60 118.5(11) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C55 C60 C59 119.4(10) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C66 119.3(9) . . ?
C62 C61 P5 121.7(8) . . ?
C66 C61 P5 118.3(8) . . ?
C61 C62 C63 120.1(9) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 119.7(9) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 121.0(10) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 119.2(12) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C61 C66 C65 120.3(11) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C56A C55A C60A 113.4(11) . . ?
C56A C55A P5 121.6(12) . . ?
C60A C55A P5 124.9(12) . . ?
C57A C56A C55A 123.3(13) . . ?
C57A C56A H56A 118.3 . . ?
C55A C56A H56A 118.3 . . ?
C56A C57A C58A 120.8(14) . . ?
C56A C57A H57A 119.6 . . ?
C58A C57A H57A 119.6 . . ?
C59A C58A C57A 118.7(15) . . ?
C59A C58A H58A 120.7 . . ?
C57A C58A H58A 120.7 . . ?
C58A C59A C60A 118.9(15) . . ?
C58A C59A H59A 120.6 . . ?
C60A C59A H59A 120.6 . . ?
C59A C60A C55A 124.9(13) . . ?
C59A C60A H60A 117.5 . . ?
C55A C60A H60A 117.5 . . ?
C66A C61A C62A 119.7(14) . . ?
C66A C61A P5 114.9(16) . . ?
C62A C61A P5 125.4(13) . . ?
C61A C62A C63A 119.5(13) . . ?
C61A C62A H62A 120.3 . . ?
C63A C62A H62A 120.3 . . ?
C64A C63A C62A 120.2(14) . . ?
C64A C63A H63A 119.9 . . ?
C62A C63A H63A 119.9 . . ?
C65A C64A C63A 119.8(14) . . ?
C65A C64A H64A 120.1 . . ?
C63A C64A H64A 120.1 . . ?
C66A C65A C64A 119.7(16) . . ?
C66A C65A H65A 120.1 . . ?
C64A C65A H65A 120.1 . . ?
C65A C66A C61A 120.3(16) . . ?
C65A C66A H66A 119.9 . . ?
C61A C66A H66A 119.9 . . ?
C67 P6 C54 106.9(8) . . ?
C67 P6 C73 107.8(8) . . ?
C54 P6 C73 100.6(7) . . ?
C67 P6 Se6 110.0(6) . . ?
C54 P6 Se6 115.1(4) . . ?
C73 P6 Se6 115.7(6) . . ?
C72 C67 C68 120.1(11) . . ?
C72 C67 P6 122.9(10) . . ?
C68 C67 P6 116.9(9) . . ?
C69 C68 C67 119.9(12) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 119.2(12) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 121.7(12) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C70 C71 C72 119.5(12) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 119.4(12) . . ?
C67 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C78 C73 C74 116.8(10) . . ?
C78 C73 P6 120.7(8) . . ?
C74 C73 P6 122.5(9) . . ?
C75 C74 C73 123.2(10) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C76 C75 C74 118.2(10) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
C75 C76 C77 120.1(10) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.8(10) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C73 120.9(10) . . ?
C77 C78 H78 119.5 . . ?
C73 C78 H78 119.5 . . ?
C54 P6A C67A 101.4(8) . . ?
C54 P6A C73A 106.0(7) . . ?
C67A P6A C73A 104.6(9) . . ?
C54 P6A Se6A 119.8(5) . . ?
C67A P6A Se6A 113.5(6) . . ?
C73A P6A Se6A 110.2(6) . . ?
C72A C67A C68A 121.1(11) . . ?
C72A C67A P6A 122.5(9) . . ?
C68A C67A P6A 115.9(9) . . ?
C69A C68A C67A 119.2(11) . . ?
C69A C68A H68A 120.4 . . ?
C67A C68A H68A 120.4 . . ?
C68A C69A C70A 120.0(12) . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A C71A 121.6(11) . . ?
C69A C70A H70A 119.2 . . ?
C71A C70A H70A 119.2 . . ?
C70A C71A C72A 118.2(12) . . ?
C70A C71A H71A 120.9 . . ?
C72A C71A H71A 120.9 . . ?
C67A C72A C71A 119.5(11) . . ?
C67A C72A H72A 120.2 . . ?
C71A C72A H72A 120.2 . . ?
C78A C73A C74A 125.1(11) . . ?
C78A C73A P6A 121.7(10) . . ?
C74A C73A P6A 112.7(10) . . ?
C75A C74A C73A 116.2(12) . . ?
C75A C74A H74A 121.9 . . ?
C73A C74A H74A 121.9 . . ?
C74A C75A C76A 120.2(12) . . ?
C74A C75A H75A 119.9 . . ?
C76A C75A H75A 119.9 . . ?
C75A C76A C77A 122.3(12) . . ?
C75A C76A H76A 118.9 . . ?
C77A C76A H76A 118.9 . . ?
C76A C77A C78A 118.8(12) . . ?
C76A C77A H77A 120.6 . . ?
C78A C77A H77A 120.6 . . ?
C73A C78A C77A 117.3(11) . . ?
C73A C78A H78A 121.3 . . ?
C77A C78A H78A 121.3 . . ?
C79 O1 C82 104.2(7) . . ?
C79 O1 K1 144.7(9) . . ?
C82 O1 K1 99.3(7) . . ?
C79 O1 K1 101.5(6) . 2_666 ?
C82 O1 K1 146.9(7) . 2_666 ?
K1 O1 K1 69.5(2) . 2_666 ?
O1 C79 C80 106.2(7) . . ?
O1 C79 H79A 110.5 . . ?
C80 C79 H79A 110.5 . . ?
O1 C79 H79B 110.5 . . ?
C80 C79 H79B 110.5 . . ?
H79A C79 H79B 108.7 . . ?
C81 C80 C79 102.5(7) . . ?
C81 C80 H80A 111.3 . . ?
C79 C80 H80A 111.3 . . ?
C81 C80 H80B 111.3 . . ?
C79 C80 H80B 111.3 . . ?
H80A C80 H80B 109.2 . . ?
C80 C81 C82 106.2(7) . . ?
C80 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
C80 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
O1 C82 C81 103.7(8) . . ?
O1 C82 K1 55.7(6) . . ?
C81 C82 K1 116.8(10) . . ?
O1 C82 H82A 111.0 . . ?
C81 C82 H82A 111.0 . . ?
K1 C82 H82A 55.7 . . ?
O1 C82 H82B 111.0 . . ?
C81 C82 H82B 111.0 . . ?
K1 C82 H82B 132.1 . . ?
H82A C82 H82B 109.0 . . ?
C79A O1A C82A 103.2(11) . . ?
C79A O1A K1 151.6(12) . . ?
C82A O1A K1 104.7(9) . . ?
O1A C79A C80A 104.9(12) . . ?
O1A C79A H79C 110.8 . . ?
C80A C79A H79C 110.8 . . ?
O1A C79A H79D 110.8 . . ?
C80A C79A H79D 110.8 . . ?
H79C C79A H79D 108.8 . . ?
C81A C80A C79A 100.3(12) . . ?
C81A C80A H80C 111.7 . . ?
C79A C80A H80C 111.7 . . ?
C81A C80A H80D 111.7 . . ?
C79A C80A H80D 111.7 . . ?
H80C C80A H80D 109.5 . . ?
C82A C81A C80A 105.4(12) . . ?
C82A C81A H81C 110.7 . . ?
C80A C81A H81C 110.7 . . ?
C82A C81A H81D 110.7 . . ?
C80A C81A H81D 110.7 . . ?
H81C C81A H81D 108.8 . . ?
O1A C82A C81A 108.4(11) . . ?
O1A C82A K1 51.7(7) . . ?
C81A C82A K1 144.6(14) . . ?
O1A C82A H82C 110.0 . . ?
C81A C82A H82C 110.0 . . ?
K1 C82A H82C 63.2 . . ?
O1A C82A H82D 110.0 . . ?
C81A C82A H82D 110.0 . . ?
K1 C82A H82D 104.8 . . ?
H82C C82A H82D 108.4 . . ?
C86 O2 C83 104.8(7) . . ?
C86 O2 K1 111.2(6) . . ?
C83 O2 K1 109.4(5) . . ?
C86 O2 K1 127.7(6) . 2_666 ?
C83 O2 K1 121.5(5) . 2_666 ?
K1 O2 K1 76.84(15) . 2_666 ?
O2 C83 C84 104.1(7) . . ?
O2 C83 K1 47.8(4) . . ?
C84 C83 K1 91.4(5) . . ?
O2 C83 H83A 110.9 . . ?
C84 C83 H83A 110.9 . . ?
K1 C83 H83A 153.8 . . ?
O2 C83 H83B 110.9 . . ?
C84 C83 H83B 110.9 . . ?
K1 C83 H83B 73.4 . . ?
H83A C83 H83B 108.9 . . ?
C85 C84 C83 101.3(8) . . ?
C85 C84 H84A 111.5 . . ?
C83 C84 H84A 111.5 . . ?
C85 C84 H84B 111.5 . . ?
C83 C84 H84B 111.5 . . ?
H84A C84 H84B 109.3 . . ?
C86 C85 C84 106.5(9) . . ?
C86 C85 H85A 110.4 . . ?
C84 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
C84 C85 H85B 110.4 . . ?
H85A C85 H85B 108.6 . . ?
O2 C86 C85 107.6(9) . . ?
O2 C86 H86A 110.2 . . ?
C85 C86 H86A 110.2 . . ?
O2 C86 H86B 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C83A O2A C86A 103.9(11) . . ?
C83A O2A K1 94.9(19) . . ?
C86A O2A K1 150(2) . . ?
C83A O2A K1 116(2) . 2_666 ?
C86A O2A K1 117.1(16) . 2_666 ?
K1 O2A K1 73.5(5) . 2_666 ?
O2A C83A C84A 107.4(11) . . ?
O2A C83A K1 58.6(15) . . ?
C84A C83A K1 123(3) . . ?
O2A C83A H83C 110.2 . . ?
C84A C83A H83C 110.2 . . ?
K1 C83A H83C 126.8 . . ?
O2A C83A H83D 110.2 . . ?
C84A C83A H83D 110.2 . . ?
K1 C83A H83D 51.6 . . ?
H83C C83A H83D 108.5 . . ?
C83A C84A C85A 102.8(9) . . ?
C83A C84A H84C 111.2 . . ?
C85A C84A H84C 111.2 . . ?
C83A C84A H84D 111.2 . . ?
C85A C84A H84D 111.2 . . ?
H84C C84A H84D 109.1 . . ?
C84A C85A C86A 104.7(10) . . ?
C84A C85A H85C 110.8 . . ?
C86A C85A H85C 110.8 . . ?
C84A C85A H85D 110.8 . . ?
C86A C85A H85D 110.8 . . ?
H85C C85A H85D 108.9 . . ?
O2A C86A C85A 101.7(11) . . ?
O2A C86A H86C 111.4 . . ?
C85A C86A H86C 111.4 . . ?
O2A C86A H86D 111.4 . . ?
C85A C86A H86D 111.4 . . ?
H86C C86A H86D 109.3 . . ?
C87 O3 C90 109.2(8) . . ?
O3 C87 C88 104.5(9) . . ?
O3 C87 H87A 110.9 . . ?
C88 C87 H87A 110.9 . . ?
O3 C87 H87B 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C89 C88 C87 101.3(9) . . ?
C89 C88 H88A 111.5 . . ?
C87 C88 H88A 111.5 . . ?
C89 C88 H88B 111.5 . . ?
C87 C88 H88B 111.5 . . ?
H88A C88 H88B 109.3 . . ?
C88 C89 C90 101.6(9) . . ?
C88 C89 H89A 111.4 . . ?
C90 C89 H89A 111.4 . . ?
C88 C89 H89B 111.4 . . ?
C90 C89 H89B 111.4 . . ?
H89A C89 H89B 109.3 . . ?
O3 C90 C89 107.8(9) . . ?
O3 C90 H90A 110.2 . . ?
C89 C90 H90A 110.2 . . ?
O3 C90 H90B 110.2 . . ?
C89 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C87A O3A C90A 104(2) . . ?
O3A C87A C88A 103(2) . . ?
O3A C87A H87C 111.1 . . ?
C88A C87A H87C 111.1 . . ?
O3A C87A H87D 111.1 . . ?
C88A C87A H87D 111.1 . . ?
H87C C87A H87D 109.1 . . ?
C89A C88A C87A 99.8(19) . . ?
C89A C88A H88C 111.8 . . ?
C87A C88A H88C 111.8 . . ?
C89A C88A H88D 111.8 . . ?
C87A C88A H88D 111.8 . . ?
H88C C88A H88D 109.5 . . ?
C90A C89A C88A 106.6(16) . . ?
C90A C89A H89C 110.4 . . ?
C88A C89A H89C 110.4 . . ?
C90A C89A H89D 110.4 . . ?
C88A C89A H89D 110.4 . . ?
H89C C89A H89D 108.6 . . ?
O3A C90A C89A 106.4(18) . . ?
O3A C90A H90C 110.5 . . ?
C89A C90A H90C 110.5 . . ?
O3A C90A H90D 110.4 . . ?
C89A C90A H90D 110.4 . . ?
H90C C90A H90D 108.6 . . ?
C87B O3B C90B 100.4(15) . . ?
O3B C87B C88B 107.4(15) . . ?
O3B C87B H87E 110.2 . . ?
C88B C87B H87E 110.2 . . ?
O3B C87B H87F 110.2 . . ?
C88B C87B H87F 110.2 . . ?
H87E C87B H87F 108.5 . . ?
C89B C88B C87B 99.5(13) . . ?
C89B C88B H88E 111.9 . . ?
C87B C88B H88E 111.9 . . ?
C89B C88B H88F 111.9 . . ?
C87B C88B H88F 111.9 . . ?
H88E C88B H88F 109.6 . . ?
C90B C89B C88B 106.2(14) . . ?
C90B C89B H89E 110.5 . . ?
C88B C89B H89E 110.5 . . ?
C90B C89B H89F 110.5 . . ?
C88B C89B H89F 110.5 . . ?
H89E C89B H89F 108.7 . . ?
O3B C90B C89B 103.9(15) . . ?
O3B C90B H90E 111.0 . . ?
C89B C90B H90E 111.0 . . ?
O3B C90B H90F 111.0 . . ?
C89B C90B H90F 111.0 . . ?
H90E C90B H90F 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N4 N5 N6 1.4(5) . . . . ?
Co1 N4 N5 N6 -161.4(3) . . . . ?
K1 N4 N5 N6 138.3(4) . . . . ?
C27 N4 N5 K1 -136.9(3) . . . . ?
Co1 N4 N5 K1 60.3(3) . . . . ?
N4 N5 N6 C28 -0.4(5) . . . . ?
K1 N5 N6 C28 122.9(4) . . . . ?
C53 N7 N8 N9 1.0(6) . . . . ?
Co1 N7 N8 N9 -152.2(3) . . . . ?
K1 N7 N8 N9 135.7(4) . . . . ?
C53 N7 N8 K1 -134.7(3) . . . . ?
Co1 N7 N8 K1 72.2(3) . . . . ?
N7 N8 N9 C54 -0.4(6) . . . . ?
K1 N8 N9 C54 114.1(4) . . . . ?
N1 C1 C2 N3 -0.04(13) . . . . ?
P1 C1 C2 N3 176.6(10) . . . . ?
N1 C1 C2 P2 177.2(9) . . . . ?
P1 C1 C2 P2 -6.2(14) . . . . ?
C2 C1 N1 N2 -0.06(13) . . . . ?
P1 C1 N1 N2 -177.4(8) . . . . ?
C2 C1 N1 Co1 159.2(10) . . . . ?
P1 C1 N1 Co1 -18.1(9) . . . . ?
C2 C1 N1 K1 -55.4(6) . . . . ?
P1 C1 N1 K1 127.3(7) . . . . ?
C1 N1 N2 N3 0.1(3) . . . . ?
Co1 N1 N2 N3 -161.9(9) . . . . ?
K1 N1 N2 N3 137.7(6) . . . . ?
C1 N1 N2 K1 -137.6(6) . . . . ?
Co1 N1 N2 K1 60.4(6) . . . . ?
N1 N2 N3 C2 -0.2(3) . . . . ?
K1 N2 N3 C2 125.7(7) . . . . ?
C1 C2 N3 N2 0.1(2) . . . . ?
P2 C2 N3 N2 -177.5(8) . . . . ?
N1 C1 P1 C9 -109.5(6) . . . . ?
C2 C1 P1 C9 74.1(10) . . . . ?
N1 C1 P1 C3 129.7(6) . . . . ?
C2 C1 P1 C3 -46.6(10) . . . . ?
N1 C1 P1 Se1 8.7(6) . . . . ?
C2 C1 P1 Se1 -167.6(9) . . . . ?
C1 P1 C3 C8 -89.4(10) . . . . ?
C9 P1 C3 C8 150.6(9) . . . . ?
Se1 P1 C3 C8 29.6(10) . . . . ?
C1 P1 C3 C4 93.7(10) . . . . ?
C9 P1 C3 C4 -26.2(11) . . . . ?
Se1 P1 C3 C4 -147.3(9) . . . . ?
C8 C3 C4 C5 0.5(17) . . . . ?
P1 C3 C4 C5 177.3(9) . . . . ?
C3 C4 C5 C6 2.3(17) . . . . ?
C4 C5 C6 C7 -3.1(17) . . . . ?
C5 C6 C7 C8 0.9(18) . . . . ?
C6 C7 C8 C3 2.1(17) . . . . ?
C4 C3 C8 C7 -2.8(17) . . . . ?
P1 C3 C8 C7 -179.7(9) . . . . ?
C1 P1 C9 C10 40.9(10) . . . . ?
C3 P1 C9 C10 161.1(9) . . . . ?
Se1 P1 C9 C10 -76.7(9) . . . . ?
C1 P1 C9 C14 -152.1(8) . . . . ?
C3 P1 C9 C14 -31.9(10) . . . . ?
Se1 P1 C9 C14 90.3(9) . . . . ?
C14 C9 C10 C11 10.4(17) . . . . ?
P1 C9 C10 C11 177.7(8) . . . . ?
C9 C10 C11 C12 -9.6(17) . . . . ?
C10 C11 C12 C13 4.6(17) . . . . ?
C11 C12 C13 C14 -0.5(17) . . . . ?
C12 C13 C14 C9 1.4(16) . . . . ?
C10 C9 C14 C13 -6.4(16) . . . . ?
P1 C9 C14 C13 -173.2(8) . . . . ?
N3 C2 P2 C15 -105.0(6) . . . . ?
C1 C2 P2 C15 78.1(10) . . . . ?
N3 C2 P2 C21 2.2(7) . . . . ?
C1 C2 P2 C21 -174.8(9) . . . . ?
N3 C2 P2 Se2 128.5(5) . . . . ?
C1 C2 P2 Se2 -48.4(9) . . . . ?
C2 P2 C15 C16 -159.2(10) . . . . ?
C21 P2 C15 C16 91.0(11) . . . . ?
Se2 P2 C15 C16 -34.0(12) . . . . ?
C2 P2 C15 C20 24.7(11) . . . . ?
C21 P2 C15 C20 -85.1(10) . . . . ?
Se2 P2 C15 C20 149.9(9) . . . . ?
C20 C15 C16 C17 -0.1(19) . . . . ?
P2 C15 C16 C17 -176.3(10) . . . . ?
C15 C16 C17 C18 1.5(19) . . . . ?
C16 C17 C18 C19 -0.3(19) . . . . ?
C17 C18 C19 C20 -2.2(19) . . . . ?
C18 C19 C20 C15 3.6(19) . . . . ?
C16 C15 C20 C19 -2.4(19) . . . . ?
P2 C15 C20 C19 173.7(9) . . . . ?
C2 P2 C21 C22 134.2(10) . . . . ?
C15 P2 C21 C22 -116.9(10) . . . . ?
Se2 P2 C21 C22 8.6(11) . . . . ?
C2 P2 C21 C26 -54.1(11) . . . . ?
C15 P2 C21 C26 54.8(10) . . . . ?
Se2 P2 C21 C26 -179.6(9) . . . . ?
C26 C21 C22 C23 3.6(18) . . . . ?
P2 C21 C22 C23 175.7(9) . . . . ?
C21 C22 C23 C24 -0.2(18) . . . . ?
C22 C23 C24 C25 -1.6(18) . . . . ?
C23 C24 C25 C26 0.0(18) . . . . ?
C24 C25 C26 C21 3.5(17) . . . . ?
C22 C21 C26 C25 -5.2(18) . . . . ?
P2 C21 C26 C25 -176.8(9) . . . . ?
N1A C1A C2A N3A 1.9(14) . . . . ?
P1A C1A C2A N3A -173.2(12) . . . . ?
N1A C1A C2A P2A -168.9(11) . . . . ?
P1A C1A C2A P2A 16(2) . . . . ?
C2A C1A N1A N2A -0.8(14) . . . . ?
P1A C1A N1A N2A 175.3(10) . . . . ?
C2A C1A N1A Co1 170.5(12) . . . . ?
P1A C1A N1A Co1 -13.4(17) . . . . ?
C2A C1A N1A K1 -54.2(13) . . . . ?
P1A C1A N1A K1 121.9(7) . . . . ?
C1A N1A N2A N3A -0.7(14) . . . . ?
Co1 N1A N2A N3A -172.8(11) . . . . ?
K1 N1A N2A N3A 133.9(11) . . . . ?
C1A N1A N2A K1 -134.6(10) . . . . ?
Co1 N1A N2A K1 53.3(12) . . . . ?
N1A N2A N3A C2A 1.9(13) . . . . ?
K1 N2A N3A C2A 127.1(9) . . . . ?
C1A C2A N3A N2A -2.4(13) . . . . ?
P2A C2A N3A N2A 170.0(9) . . . . ?
N1A C1A P1A C3A 134.8(10) . . . . ?
C2A C1A P1A C3A -50.4(14) . . . . ?
N1A C1A P1A C9A -104.8(11) . . . . ?
C2A C1A P1A C9A 69.9(14) . . . . ?
N1A C1A P1A Se1A 13.8(11) . . . . ?
C2A C1A P1A Se1A -171.4(13) . . . . ?
C1A P1A C3A C4A 110.8(11) . . . . ?
C9A P1A C3A C4A -8.1(12) . . . . ?
Se1A P1A C3A C4A -130.3(10) . . . . ?
C1A P1A C3A C8A -71.5(11) . . . . ?
C9A P1A C3A C8A 169.6(10) . . . . ?
Se1A P1A C3A C8A 47.4(11) . . . . ?
C8A C3A C4A C5A -4.0(19) . . . . ?
P1A C3A C4A C5A 173.7(10) . . . . ?
C3A C4A C5A C6A 0.7(19) . . . . ?
C4A C5A C6A C7A 2(2) . . . . ?
C5A C6A C7A C8A -2(2) . . . . ?
C6A C7A C8A C3A -1.4(19) . . . . ?
C4A C3A C8A C7A 4(2) . . . . ?
P1A C3A C8A C7A -173.4(10) . . . . ?
C1A P1A C9A C10A 19.0(11) . . . . ?
C3A P1A C9A C10A 138.5(10) . . . . ?
Se1A P1A C9A C10A -98.4(10) . . . . ?
C1A P1A C9A C14A -162.1(9) . . . . ?
C3A P1A C9A C14A -42.5(11) . . . . ?
Se1A P1A C9A C14A 80.5(10) . . . . ?
C14A C9A C10A C11A -8.3(19) . . . . ?
P1A C9A C10A C11A 170.7(10) . . . . ?
C9A C10A C11A C12A 10.6(19) . . . . ?
C10A C11A C12A C13A -6.2(19) . . . . ?
C11A C12A C13A C14A -0.5(19) . . . . ?
C12A C13A C14A C9A 2.7(18) . . . . ?
C10A C9A C14A C13A 1.8(18) . . . . ?
P1A C9A C14A C13A -177.2(9) . . . . ?
N3A C2A P2A C15A -100.9(10) . . . . ?
C1A C2A P2A C15A 69.1(14) . . . . ?
N3A C2A P2A C21A 6.2(11) . . . . ?
C1A C2A P2A C21A 176.2(12) . . . . ?
N3A C2A P2A Se2A 132.4(9) . . . . ?
C1A C2A P2A Se2A -57.6(14) . . . . ?
C2A P2A C15A C16A -147.6(12) . . . . ?
C21A P2A C15A C16A 102.8(13) . . . . ?
Se2A P2A C15A C16A -21.5(13) . . . . ?
C2A P2A C15A C20A 32.6(12) . . . . ?
C21A P2A C15A C20A -77.0(11) . . . . ?
Se2A P2A C15A C20A 158.7(11) . . . . ?
C20A C15A C16A C17A 3(2) . . . . ?
P2A C15A C16A C17A -177.2(11) . . . . ?
C15A C16A C17A C18A -4(2) . . . . ?
C16A C17A C18A C19A 1(2) . . . . ?
C17A C18A C19A C20A 3(2) . . . . ?
C18A C19A C20A C15A -4(2) . . . . ?
C16A C15A C20A C19A 1(2) . . . . ?
P2A C15A C20A C19A -179.1(11) . . . . ?
C2A P2A C21A C22A 93.7(15) . . . . ?
C15A P2A C21A C22A -157.5(15) . . . . ?
Se2A P2A C21A C22A -32.6(16) . . . . ?
C2A P2A C21A C26A -82.7(16) . . . . ?
C15A P2A C21A C26A 26.2(16) . . . . ?
Se2A P2A C21A C26A 151.1(15) . . . . ?
C26A C21A C22A C23A -3(3) . . . . ?
P2A C21A C22A C23A -179.6(15) . . . . ?
C21A C22A C23A C24A 6(3) . . . . ?
C22A C23A C24A C25A -11(3) . . . . ?
C23A C24A C25A C26A 15(3) . . . . ?
C22A C21A C26A C25A 7(3) . . . . ?
P2A C21A C26A C25A -176.9(14) . . . . ?
C24A C25A C26A C21A -13(3) . . . . ?
C26B C21B C22B C23B 0(5) . . . . ?
C21B C22B C23B C24B -10(5) . . . . ?
C22B C23B C24B C25B 13(5) . . . . ?
C23B C24B C25B C26B -7(5) . . . . ?
C22B C21B C26B C25B 7(5) . . . . ?
C24B C25B C26B C21B -4(5) . . . . ?
N5 N4 C27 C28 -1.8(5) . . . . ?
Co1 N4 C27 C28 159.1(3) . . . . ?
K1 N4 C27 C28 -61.9(6) . . . . ?
N5 N4 C27 P3 176.1(3) . . . . ?
Co1 N4 C27 P3 -23.1(6) . . . . ?
K1 N4 C27 P3 115.9(4) . . . . ?
C35 P3 C27 N4 138.8(5) . . . . ?
C29A P3 C27 N4 -104.7(7) . . . . ?
C29 P3 C27 N4 -108.3(7) . . . . ?
C35B P3 C27 N4 124.5(12) . . . . ?
C35A P3 C27 N4 129.1(7) . . . . ?
C29B P3 C27 N4 -110.1(13) . . . . ?
Se3 P3 C27 N4 11.5(4) . . . . ?
C35 P3 C27 C28 -44.1(7) . . . . ?
C29A P3 C27 C28 72.3(8) . . . . ?
C29 P3 C27 C28 68.7(8) . . . . ?
C35B P3 C27 C28 -58.5(13) . . . . ?
C35A P3 C27 C28 -53.9(9) . . . . ?
C29B P3 C27 C28 66.9(14) . . . . ?
Se3 P3 C27 C28 -171.5(5) . . . . ?
N5 N6 C28 C27 -0.8(6) . . . . ?
N5 N6 C28 P4 174.0(3) . . . . ?
N4 C27 C28 N6 1.6(6) . . . . ?
P3 C27 C28 N6 -175.7(4) . . . . ?
N4 C27 C28 P4 -172.3(4) . . . . ?
P3 C27 C28 P4 10.5(9) . . . . ?
C47 P4 C28 N6 7.5(5) . . . . ?
C41 P4 C28 N6 -103.1(6) . . . . ?
C41A P4 C28 N6 -101.9(10) . . . . ?
Se4 P4 C28 N6 131.0(4) . . . . ?
C47 P4 C28 C27 -179.2(5) . . . . ?
C41 P4 C28 C27 70.2(7) . . . . ?
C41A P4 C28 C27 71.4(11) . . . . ?
Se4 P4 C28 C27 -55.7(5) . . . . ?
C27 P3 C29 C30 35.4(15) . . . . ?
C35 P3 C29 C30 152.5(14) . . . . ?
Se3 P3 C29 C30 -84.1(14) . . . . ?
C27 P3 C29 C34 -136.9(13) . . . . ?
C35 P3 C29 C34 -19.8(17) . . . . ?
Se3 P3 C29 C34 103.6(14) . . . . ?
C34 C29 C30 C31 -8(3) . . . . ?
P3 C29 C30 C31 179.6(11) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C29 -3(2) . . . . ?
C30 C29 C34 C33 8(3) . . . . ?
P3 C29 C34 C33 179.3(11) . . . . ?
C27 P3 C35 C40 -77.4(14) . . . . ?
C29 P3 C35 C40 165.3(13) . . . . ?
Se3 P3 C35 C40 46.1(15) . . . . ?
C27 P3 C35 C36 116.9(13) . . . . ?
C29 P3 C35 C36 -0.4(16) . . . . ?
Se3 P3 C35 C36 -119.6(12) . . . . ?
C40 C35 C36 C37 6(2) . . . . ?
P3 C35 C36 C37 170.2(11) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C36 C35 C40 C39 -7(2) . . . . ?
P3 C35 C40 C39 -172.1(11) . . . . ?
C38 C39 C40 C35 4(2) . . . . ?
C27 P3 C29A C30A 15.4(10) . . . . ?
C35A P3 C29A C30A 137.7(13) . . . . ?
Se3 P3 C29A C30A -99.9(9) . . . . ?
C27 P3 C29A C34A -173.3(8) . . . . ?
C35A P3 C29A C34A -51.0(15) . . . . ?
Se3 P3 C29A C34A 71.4(9) . . . . ?
C34A C29A C30A C31A 0.06(15) . . . . ?
P3 C29A C30A C31A 171.6(13) . . . . ?
C29A C30A C31A C32A 0.03(15) . . . . ?
C30A C31A C32A C33A -0.1(3) . . . . ?
C31A C32A C33A C34A 0.0(5) . . . . ?
C32A C33A C34A C29A 0.1(5) . . . . ?
C30A C29A C34A C33A -0.1(3) . . . . ?
P3 C29A C34A C33A -171.8(13) . . . . ?
C27 P3 C35A C40A -88(2) . . . . ?
C29A P3 C35A C40A 155.3(18) . . . . ?
Se3 P3 C35A C40A 31(2) . . . . ?
C27 P3 C35A C36A 75(2) . . . . ?
C29A P3 C35A C36A -42(3) . . . . ?
Se3 P3 C35A C36A -166(2) . . . . ?
C40A C35A C36A C37A -11(3) . . . . ?
P3 C35A C36A C37A -173.6(19) . . . . ?
C35A C36A C37A C38A 9(3) . . . . ?
C36A C37A C38A C39A -4(3) . . . . ?
C37A C38A C39A C40A 1(3) . . . . ?
C38A C39A C40A C35A -3(3) . . . . ?
C36A C35A C40A C39A 7(3) . . . . ?
P3 C35A C40A C39A 172(2) . . . . ?
C27 P3 C29B C30B -6(3) . . . . ?
C35B P3 C29B C30B 118(3) . . . . ?
Se3 P3 C29B C30B -127(3) . . . . ?
C27 P3 C29B C34B 149(2) . . . . ?
C35B P3 C29B C34B -87(3) . . . . ?
Se3 P3 C29B C34B 28(3) . . . . ?
C34B C29B C30B C31B 15(5) . . . . ?
P3 C29B C30B C31B 170(3) . . . . ?
C29B C30B C31B C32B -3(6) . . . . ?
C30B C31B C32B C33B -7(7) . . . . ?
C31B C32B C33B C34B 4(6) . . . . ?
C32B C33B C34B C29B 9(6) . . . . ?
C30B C29B C34B C33B -18(5) . . . . ?
P3 C29B C34B C33B -174(3) . . . . ?
C27 P3 C35B C40B -87.9(14) . . . . ?
C29B P3 C35B C40B 147.4(15) . . . . ?
Se3 P3 C35B C40B 28.6(14) . . . . ?
C27 P3 C35B C36B 92.2(17) . . . . ?
C29B P3 C35B C36B -33(2) . . . . ?
Se3 P3 C35B C36B -151.4(16) . . . . ?
C40B C35B C36B C37B 0.00(14) . . . . ?
P3 C35B C36B C37B 180(2) . . . . ?
C35B C36B C37B C38B 0.00(15) . . . . ?
C36B C37B C38B C39B 0.0(3) . . . . ?
C37B C38B C39B C40B 0.0(4) . . . . ?
C38B C39B C40B C35B 0.0(5) . . . . ?
C36B C35B C40B C39B 0.0(3) . . . . ?
P3 C35B C40B C39B 180(2) . . . . ?
C28 P4 C41 C46 24.0(17) . . . . ?
C47 P4 C41 C46 -86.0(16) . . . . ?
Se4 P4 C41 C46 149.2(15) . . . . ?
C28 P4 C41 C42 -152.8(12) . . . . ?
C47 P4 C41 C42 97.2(13) . . . . ?
Se4 P4 C41 C42 -27.6(14) . . . . ?
C46 C41 C42 C43 7(2) . . . . ?
P4 C41 C42 C43 -176.5(10) . . . . ?
C41 C42 C43 C44 -2.9(18) . . . . ?
C42 C43 C44 C45 -0.6(19) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C42 C41 C46 C45 -7(3) . . . . ?
P4 C41 C46 C45 176.3(14) . . . . ?
C44 C45 C46 C41 3(3) . . . . ?
C28 P4 C41A C46A 20(3) . . . . ?
C47 P4 C41A C46A -90(3) . . . . ?
Se4 P4 C41A C46A 147(3) . . . . ?
C28 P4 C41A C42A -170.8(19) . . . . ?
C47 P4 C41A C42A 79(2) . . . . ?
Se4 P4 C41A C42A -44(2) . . . . ?
C46A C41A C42A C43A -7(4) . . . . ?
P4 C41A C42A C43A -176.7(18) . . . . ?
C41A C42A C43A C44A -2(3) . . . . ?
C42A C43A C44A C45A 7(4) . . . . ?
C43A C44A C45A C46A -3(4) . . . . ?
C42A C41A C46A C45A 12(5) . . . . ?
P4 C41A C46A C45A -180(3) . . . . ?
C44A C45A C46A C41A -7(5) . . . . ?
C28 P4 C47 C52 104.7(5) . . . . ?
C41 P4 C47 C52 -147.6(6) . . . . ?
C41A P4 C47 C52 -145.6(9) . . . . ?
Se4 P4 C47 C52 -20.6(5) . . . . ?
C28 P4 C47 C48 -78.4(5) . . . . ?
C41 P4 C47 C48 29.3(7) . . . . ?
C41A P4 C47 C48 31.3(10) . . . . ?
Se4 P4 C47 C48 156.3(4) . . . . ?
C52 C47 C48 C49 -1.7(9) . . . . ?
P4 C47 C48 C49 -178.5(5) . . . . ?
C47 C48 C49 C50 -0.4(10) . . . . ?
C48 C49 C50 C51 2.4(11) . . . . ?
C49 C50 C51 C52 -2.3(11) . . . . ?
C50 C51 C52 C47 0.1(11) . . . . ?
C48 C47 C52 C51 1.8(10) . . . . ?
P4 C47 C52 C51 178.7(5) . . . . ?
N8 N7 C53 C54 -1.1(6) . . . . ?
Co1 N7 C53 C54 149.9(4) . . . . ?
K1 N7 C53 C54 -67.8(6) . . . . ?
N8 N7 C53 P5 176.6(3) . . . . ?
Co1 N7 C53 P5 -32.4(6) . . . . ?
K1 N7 C53 P5 109.9(4) . . . . ?
C55 P5 C53 N7 -95.6(6) . . . . ?
C61 P5 C53 N7 144.1(5) . . . . ?
C61A P5 C53 N7 149.2(9) . . . . ?
C55A P5 C53 N7 -98.7(7) . . . . ?
Se5 P5 C53 N7 26.7(4) . . . . ?
C55 P5 C53 C54 81.1(8) . . . . ?
C61 P5 C53 C54 -39.2(8) . . . . ?
C61A P5 C53 C54 -34.1(10) . . . . ?
C55A P5 C53 C54 78.0(9) . . . . ?
Se5 P5 C53 C54 -156.6(6) . . . . ?
N8 N9 C54 C53 -0.2(6) . . . . ?
N8 N9 C54 P6A 173.9(5) . . . . ?
N8 N9 C54 P6 172.9(5) . . . . ?
N7 C53 C54 N9 0.8(6) . . . . ?
P5 C53 C54 N9 -176.1(5) . . . . ?
N7 C53 C54 P6A -172.6(6) . . . . ?
P5 C53 C54 P6A 10.6(10) . . . . ?
N7 C53 C54 P6 -169.3(7) . . . . ?
P5 C53 C54 P6 13.8(12) . . . . ?
C53 P5 C55 C60 -52.2(13) . . . . ?
C61 P5 C55 C60 69.3(14) . . . . ?
Se5 P5 C55 C60 -173.0(11) . . . . ?
C53 P5 C55 C56 124.2(11) . . . . ?
C61 P5 C55 C56 -114.2(12) . . . . ?
Se5 P5 C55 C56 3.4(13) . . . . ?
C60 C55 C56 C57 0(2) . . . . ?
P5 C55 C56 C57 -176.6(10) . . . . ?
C55 C56 C57 C58 -3(2) . . . . ?
C56 C57 C58 C59 4(2) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C56 C55 C60 C59 3(2) . . . . ?
P5 C55 C60 C59 179.1(11) . . . . ?
C58 C59 C60 C55 -2(2) . . . . ?
C53 P5 C61 C62 142.7(10) . . . . ?
C55 P5 C61 C62 22.6(13) . . . . ?
Se5 P5 C61 C62 -98.3(10) . . . . ?
C53 P5 C61 C66 -47(2) . . . . ?
C55 P5 C61 C66 -167(2) . . . . ?
Se5 P5 C61 C66 72(2) . . . . ?
C66 C61 C62 C63 5(2) . . . . ?
P5 C61 C62 C63 175.5(9) . . . . ?
C61 C62 C63 C64 0.3(19) . . . . ?
C62 C63 C64 C65 -2(3) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C62 C61 C66 C65 -8(4) . . . . ?
P5 C61 C66 C65 -179(2) . . . . ?
C64 C65 C66 C61 6(4) . . . . ?
C53 P5 C55A C56A 160.7(9) . . . . ?
C61A P5 C55A C56A -91.1(15) . . . . ?
Se5 P5 C55A C56A 40.0(13) . . . . ?
C53 P5 C55A C60A -22.8(12) . . . . ?
C61A P5 C55A C60A 85.4(15) . . . . ?
Se5 P5 C55A C60A -143.5(9) . . . . ?
C60A C55A C56A C57A 0.00(15) . . . . ?
P5 C55A C56A C57A 176.9(14) . . . . ?
C55A C56A C57A C58A -0.04(16) . . . . ?
C56A C57A C58A C59A 0.1(3) . . . . ?
C57A C58A C59A C60A -0.1(5) . . . . ?
C58A C59A C60A C55A 0.1(5) . . . . ?
C56A C55A C60A C59A 0.0(4) . . . . ?
P5 C55A C60A C59A -176.8(15) . . . . ?
C53 P5 C61A C66A -66(4) . . . . ?
C55A P5 C61A C66A -175(4) . . . . ?
Se5 P5 C61A C66A 53(4) . . . . ?
C53 P5 C61A C62A 113(3) . . . . ?
C55A P5 C61A C62A 3(3) . . . . ?
Se5 P5 C61A C62A -128(3) . . . . ?
C66A C61A C62A C63A -10(5) . . . . ?
P5 C61A C62A C63A 171(2) . . . . ?
C61A C62A C63A C64A 3(4) . . . . ?
C62A C63A C64A C65A 4(5) . . . . ?
C63A C64A C65A C66A -3(7) . . . . ?
C64A C65A C66A C61A -4(8) . . . . ?
C62A C61A C66A C65A 10(8) . . . . ?
P5 C61A C66A C65A -171(5) . . . . ?
N9 C54 P6 C67 19.9(7) . . . . ?
C53 C54 P6 C67 -170.3(8) . . . . ?
N9 C54 P6 C73 -92.5(8) . . . . ?
C53 C54 P6 C73 77.3(10) . . . . ?
N9 C54 P6 Se6 142.4(5) . . . . ?
C53 C54 P6 Se6 -47.7(10) . . . . ?
C54 P6 C67 C72 -74.2(17) . . . . ?
C73 P6 C67 C72 33.2(19) . . . . ?
Se6 P6 C67 C72 160.1(15) . . . . ?
C54 P6 C67 C68 102.4(15) . . . . ?
C73 P6 C67 C68 -150.2(15) . . . . ?
Se6 P6 C67 C68 -23.2(17) . . . . ?
C72 C67 C68 C69 -6(3) . . . . ?
P6 C67 C68 C69 177.4(16) . . . . ?
C67 C68 C69 C70 4(3) . . . . ?
C68 C69 C70 C71 1(3) . . . . ?
C69 C70 C71 C72 -3(3) . . . . ?
C68 C67 C72 C71 4(3) . . . . ?
P6 C67 C72 C71 -179.8(14) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C67 P6 C73 C78 -77.7(19) . . . . ?
C54 P6 C73 C78 34.0(18) . . . . ?
Se6 P6 C73 C78 158.7(15) . . . . ?
C67 P6 C73 C74 98.9(19) . . . . ?
C54 P6 C73 C74 -149.3(17) . . . . ?
Se6 P6 C73 C74 -25(2) . . . . ?
C78 C73 C74 C75 0(3) . . . . ?
P6 C73 C74 C75 -177.0(15) . . . . ?
C73 C74 C75 C76 0(3) . . . . ?
C74 C75 C76 C77 0(2) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C77 C78 C73 0(2) . . . . ?
C74 C73 C78 C77 0(3) . . . . ?
P6 C73 C78 C77 177.1(15) . . . . ?
N9 C54 P6A C67A 21.7(8) . . . . ?
C53 C54 P6A C67A -165.7(7) . . . . ?
N9 C54 P6A C73A -87.2(10) . . . . ?
C53 C54 P6A C73A 85.4(10) . . . . ?
N9 C54 P6A Se6A 147.5(5) . . . . ?
C53 C54 P6A Se6A -39.9(9) . . . . ?
C54 P6A C67A C72A -86.0(17) . . . . ?
C73A P6A C67A C72A 24.1(19) . . . . ?
Se6A P6A C67A C72A 144.2(15) . . . . ?
C54 P6A C67A C68A 102.6(16) . . . . ?
C73A P6A C67A C68A -147.4(15) . . . . ?
Se6A P6A C67A C68A -27.3(18) . . . . ?
C72A C67A C68A C69A 7(3) . . . . ?
P6A C67A C68A C69A 178.3(16) . . . . ?
C67A C68A C69A C70A -6(3) . . . . ?
C68A C69A C70A C71A 3(3) . . . . ?
C69A C70A C71A C72A 1(3) . . . . ?
C68A C67A C72A C71A -3(3) . . . . ?
P6A C67A C72A C71A -174.4(14) . . . . ?
C70A C71A C72A C67A 0(2) . . . . ?
C54 P6A C73A C78A 14(2) . . . . ?
C67A P6A C73A C78A -92(2) . . . . ?
Se6A P6A C73A C78A 145.3(18) . . . . ?
C54 P6A C73A C74A -158.4(16) . . . . ?
C67A P6A C73A C74A 94.9(18) . . . . ?
Se6A P6A C73A C74A -27.4(19) . . . . ?
C78A C73A C74A C75A 2(3) . . . . ?
P6A C73A C74A C75A 174.3(15) . . . . ?
C73A C74A C75A C76A -1(3) . . . . ?
C74A C75A C76A C77A -2(3) . . . . ?
C75A C76A C77A C78A 3(3) . . . . ?
C74A C73A C78A C77A -1(3) . . . . ?
P6A C73A C78A C77A -172.4(17) . . . . ?
C76A C77A C78A C73A -2(3) . . . . ?
C82 O1 C79 C80 40.8(13) . . . . ?
K1 O1 C79 C80 -89.5(14) . . . . ?
K1 O1 C79 C80 -160.3(9) 2_666 . . . ?
O1 C79 C80 C81 -23.8(15) . . . . ?
C79 C80 C81 C82 -0.8(16) . . . . ?
C79 O1 C82 C81 -40.2(13) . . . . ?
K1 O1 C82 C81 113.3(11) . . . . ?
K1 O1 C82 C81 179.9(10) 2_666 . . . ?
C79 O1 C82 K1 -153.5(10) . . . . ?
K1 O1 C82 K1 66.6(11) 2_666 . . . ?
C80 C81 C82 O1 24.9(15) . . . . ?
C80 C81 C82 K1 83.0(12) . . . . ?
C82A O1A C79A C80A 42(2) . . . . ?
K1 O1A C79A C80A -126(2) . . . . ?
O1A C79A C80A C81A -40(2) . . . . ?
C79A C80A C81A C82A 21(2) . . . . ?
C79A O1A C82A C81A -28(2) . . . . ?
K1 O1A C82A C81A 146.3(16) . . . . ?
C79A O1A C82A K1 -174.3(17) . . . . ?
C80A C81A C82A O1A 3(2) . . . . ?
C80A C81A C82A K1 51(3) . . . . ?
C86 O2 C83 C84 40.5(9) . . . . ?
K1 O2 C83 C84 -78.8(6) . . . . ?
K1 O2 C83 C84 -164.9(5) 2_666 . . . ?
C86 O2 C83 K1 119.3(7) . . . . ?
K1 O2 C83 K1 -86.1(4) 2_666 . . . ?
O2 C83 C84 C85 -32.9(9) . . . . ?
K1 C83 C84 C85 -79.5(7) . . . . ?
C83 C84 C85 C86 13.8(12) . . . . ?
C83 O2 C86 C85 -31.9(11) . . . . ?
K1 O2 C86 C85 86.2(9) . . . . ?
K1 O2 C86 C85 175.7(7) 2_666 . . . ?
C84 C85 C86 O2 10.2(13) . . . . ?
C86A O2A C83A C84A 38(3) . . . . ?
K1 O2A C83A C84A -118(3) . . . . ?
K1 O2A C83A C84A 168(3) 2_666 . . . ?
C86A O2A C83A K1 156(2) . . . . ?
K1 O2A C83A K1 -74.0(10) 2_666 . . . ?
O2A C83A C84A C85A -15(4) . . . . ?
K1 C83A C84A C85A -78(3) . . . . ?
C83A C84A C85A C86A -12(4) . . . . ?
C83A O2A C86A C85A -44(2) . . . . ?
K1 O2A C86A C85A 83(4) . . . . ?
K1 O2A C86A C85A -173(2) 2_666 . . . ?
C84A C85A C86A O2A 35(3) . . . . ?
C90 O3 C87 C88 -17.7(15) . . . . ?
O3 C87 C88 C89 35.4(15) . . . . ?
C87 C88 C89 C90 -37.9(14) . . . . ?
C87 O3 C90 C89 -6.7(16) . . . . ?
C88 C89 C90 O3 29.3(15) . . . . ?
C90A O3A C87A C88A -45(5) . . . . ?
O3A C87A C88A C89A 39(5) . . . . ?
C87A C88A C89A C90A -20(7) . . . . ?
C87A O3A C90A C89A 31(7) . . . . ?
C88A C89A C90A O3A -5(8) . . . . ?
C90B O3B C87B C88B 45(3) . . . . ?
O3B C87B C88B C89B -24(3) . . . . ?
C87B C88B C89B C90B -5(3) . . . . ?
C87B O3B C90B C89B -46(3) . . . . ?
C88B C89B C90B O3B 32(3) . . . . ?

_refine_diff_density_max         1.825
_refine_diff_density_min         -2.721
_refine_diff_density_rms         0.130

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp9
_database_code_depnum_ccdc_archive 'CCDC 1892078'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H68 N10 Ni2 O4 P6 S6, 5.888(C4 H8 O)'
_chemical_formula_sum            'C105.55 H115.10 N10 Ni2 O9.89 P6 S6'
_chemical_formula_weight         2177.61

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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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                   16.0990(10)
_cell_length_b                   16.7130(10)
_cell_length_c                   20.6239(12)
_cell_angle_alpha                84.1575(13)
_cell_angle_beta                 73.4498(12)
_cell_angle_gamma                79.8242(13)
_cell_volume                     5227.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9013
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.34

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             2279
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            96610
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23891
_reflns_number_gt                19461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+4.6040P] 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         23891
_refine_ls_number_parameters     1694
_refine_ls_number_restraints     3849
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.004
_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
Ni2 Ni 0.61596(2) 0.72293(2) 0.79145(2) 0.01482(6) Uani 1 1 d . . . . .
Ni1 Ni 0.83835(2) 0.69625(2) 0.67560(2) 0.01388(6) Uani 1 1 d . . . . .
S1 S 0.92815(3) 0.79932(3) 0.61229(3) 0.01748(10) Uani 1 1 d . . . . .
S2 S 0.63195(4) 1.06256(4) 0.55379(3) 0.02987(13) Uani 1 1 d . . . . .
S3 S 0.97771(3) 0.63358(3) 0.70927(3) 0.01993(11) Uani 1 1 d . . . . .
S4 S 0.92738(4) 0.89508(4) 0.90240(3) 0.02814(13) Uani 1 1 d . . . . .
S5 S 0.88839(3) 0.62211(3) 0.57197(3) 0.01717(10) Uani 1 1 d . . . . .
S6 S 0.78717(4) 0.30922(3) 0.70913(3) 0.02530(12) Uani 1 1 d . . . . .
P1 P 0.84052(3) 0.87217(3) 0.57437(3) 0.01535(11) Uani 1 1 d . . . . .
P2 P 0.59525(4) 0.99995(3) 0.63905(3) 0.02016(12) Uani 1 1 d . . . . .
P3 P 0.97347(3) 0.72197(3) 0.76827(3) 0.01695(11) Uani 1 1 d D . . . .
P4 P 0.82949(4) 0.83446(3) 0.93298(3) 0.01976(11) Uani 1 1 d . . . . .
P5 P 0.86742(3) 0.51334(3) 0.61630(3) 0.01433(10) Uani 1 1 d . . . . .
P6 P 0.68194(4) 0.39051(3) 0.72343(3) 0.01766(11) Uani 1 1 d . . . . .
O1 O 0.53638(10) 0.82282(9) 0.84471(8) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.56512(10) 0.70637(9) 0.89630(7) 0.0218(3) Uani 1 1 d . . . . .
O3 O 0.48564(12) 0.80875(10) 0.95456(9) 0.0368(4) Uani 1 1 d . . . . .
O5 O 1.04625(17) 0.77368(16) 1.13825(12) 0.0655(7) Uani 1 1 d . . . . .
N1 N 0.73208(11) 0.77831(10) 0.65791(8) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.64927(11) 0.77588(10) 0.69499(9) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.59785(11) 0.84530(10) 0.68666(9) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.80458(11) 0.74150(10) 0.77052(8) 0.0156(3) Uani 1 1 d . . . . .
N5 N 0.72246(11) 0.76151(10) 0.80807(9) 0.0165(3) Uani 1 1 d . . . . .
N6 N 0.72059(12) 0.79332(11) 0.86509(9) 0.0202(4) Uani 1 1 d . . . . .
N7 N 0.75911(11) 0.60674(10) 0.71252(8) 0.0153(3) Uani 1 1 d . . . . .
N8 N 0.68254(11) 0.61315(10) 0.76066(9) 0.0163(3) Uani 1 1 d . . . . .
N9 N 0.64789(11) 0.54501(10) 0.76909(9) 0.0174(4) Uani 1 1 d . . . . .
N10 N 0.52716(12) 0.78076(11) 0.90079(9) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.73390(13) 0.85282(12) 0.62489(10) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.64818(13) 0.89508(12) 0.64347(10) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.85080(14) 0.85366(12) 0.48756(10) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.92637(15) 0.80696(14) 0.45088(11) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.971738 0.785015 0.471621 0.029 Uiso 1 1 calc R U . . .
C5 C 0.93591(17) 0.79219(16) 0.38391(12) 0.0312(5) Uani 1 1 d . . . . .
H5 H 0.988070 0.760760 0.358685 0.037 Uiso 1 1 calc R U . . .
C6 C 0.86974(17) 0.82311(15) 0.35408(12) 0.0292(5) Uani 1 1 d . . . . .
H6 H 0.876289 0.812831 0.308291 0.035 Uiso 1 1 calc R U . . .
C7 C 0.79383(17) 0.86903(14) 0.39047(12) 0.0292(5) Uani 1 1 d . . . . .
H7 H 0.748187 0.889650 0.369683 0.035 Uiso 1 1 calc R U . . .
C8 C 0.78381(16) 0.88526(14) 0.45717(11) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.731928 0.917511 0.481901 0.029 Uiso 1 1 calc R U . . .
C9 C 0.84707(13) 0.97738(12) 0.57930(11) 0.0178(4) Uani 1 1 d . U . . .
C10 C 0.87650(15) 1.02585(13) 0.52118(11) 0.0245(5) Uani 1 1 d . U . . .
H10 H 0.892697 1.003867 0.477828 0.029 Uiso 1 1 calc R U . . .
C11 C 0.88205(16) 1.10671(14) 0.52698(12) 0.0295(5) Uani 1 1 d . U . . .
H11 H 0.902162 1.140130 0.487441 0.035 Uiso 1 1 calc R U . . .
C12 C 0.85839(16) 1.13877(14) 0.59014(13) 0.0290(5) Uani 1 1 d . U . . .
H12 H 0.860384 1.194592 0.593668 0.035 Uiso 1 1 calc R U . . .
C13 C 0.83184(15) 1.08990(14) 0.64815(12) 0.0265(5) Uani 1 1 d . U . . .
H13 H 0.817239 1.111746 0.691448 0.032 Uiso 1 1 calc R U . . .
C14 C 0.82658(14) 1.00881(13) 0.64294(11) 0.0216(4) Uani 1 1 d . U . . .
H14 H 0.809064 0.974903 0.682676 0.026 Uiso 1 1 calc R U . . .
C15 C 0.61169(14) 1.04081(13) 0.71212(11) 0.0223(5) Uani 1 1 d . U . . .
C16 C 0.60327(16) 1.12496(14) 0.71421(14) 0.0318(5) Uani 1 1 d . U . . .
H16 H 0.590760 1.159483 0.677535 0.038 Uiso 1 1 calc R U . . .
C17 C 0.61317(18) 1.15809(16) 0.76979(15) 0.0390(6) Uani 1 1 d . U . . .
H17 H 0.606818 1.215535 0.771262 0.047 Uiso 1 1 calc R U . . .
C18 C 0.63207(17) 1.10896(17) 0.82291(14) 0.0373(6) Uani 1 1 d . U . . .
H18 H 0.639503 1.132461 0.860545 0.045 Uiso 1 1 calc R U . . .
C19 C 0.64035(16) 1.02471(16) 0.82168(13) 0.0323(5) Uani 1 1 d . U . . .
H19 H 0.653302 0.990606 0.858415 0.039 Uiso 1 1 calc R U . . .
C20 C 0.62956(15) 0.99097(14) 0.76651(12) 0.0261(5) Uani 1 1 d . U . . .
H20 H 0.634376 0.933575 0.765741 0.031 Uiso 1 1 calc R U . . .
C21 C 0.48068(14) 0.98701(13) 0.66309(11) 0.0213(4) Uani 1 1 d . U . . .
C22 C 0.44272(16) 0.97442(14) 0.61326(12) 0.0282(5) Uani 1 1 d . U . . .
H22 H 0.474138 0.979912 0.566867 0.034 Uiso 1 1 calc R U . . .
C23 C 0.35909(17) 0.95384(16) 0.63081(14) 0.0345(6) Uani 1 1 d . U . . .
H23 H 0.333688 0.944218 0.596579 0.041 Uiso 1 1 calc R U . . .
C24 C 0.31277(16) 0.94737(15) 0.69836(14) 0.0326(5) Uani 1 1 d . U . . .
H24 H 0.255947 0.932174 0.710555 0.039 Uiso 1 1 calc R U . . .
C25 C 0.34896(15) 0.96297(15) 0.74813(13) 0.0293(5) Uani 1 1 d . U . . .
H25 H 0.315989 0.960528 0.794316 0.035 Uiso 1 1 calc R U . . .
C26 C 0.43310(15) 0.98215(14) 0.73100(12) 0.0261(5) Uani 1 1 d . U . . .
H26 H 0.458217 0.991935 0.765354 0.031 Uiso 1 1 calc R U . . .
C27 C 0.85882(13) 0.75972(12) 0.80408(10) 0.0162(4) Uani 1 1 d . U . . .
C28 C 0.80491(14) 0.79352(12) 0.86419(11) 0.0186(4) Uani 1 1 d . U . . .
C29 C 1.0344(9) 0.8003(6) 0.7213(9) 0.0192(17) Uani 0.574(18) 1 d D U P A 1
C30 C 1.1191(8) 0.7740(6) 0.6819(8) 0.0214(14) Uani 0.574(18) 1 d D U P A 1
H30 H 1.142657 0.717694 0.681367 0.026 Uiso 0.574(18) 1 calc R U P A 1
C31 C 1.1684(6) 0.8308(6) 0.6436(5) 0.0276(15) Uani 0.574(18) 1 d D U P A 1
H31 H 1.226142 0.813618 0.616374 0.033 Uiso 0.574(18) 1 calc R U P A 1
C32 C 1.1336(6) 0.9128(6) 0.6448(4) 0.0235(15) Uani 0.574(18) 1 d D U P A 1
H32 H 1.167894 0.951330 0.618120 0.028 Uiso 0.574(18) 1 calc R U P A 1
C33 C 1.0504(6) 0.9394(5) 0.6841(5) 0.0222(14) Uani 0.574(18) 1 d D U P A 1
H33 H 1.027098 0.995793 0.684511 0.027 Uiso 0.574(18) 1 calc R U P A 1
C34 C 1.0007(7) 0.8824(7) 0.7232(6) 0.0226(16) Uani 0.574(18) 1 d D U P A 1
H34 H 0.943573 0.900003 0.751171 0.027 Uiso 0.574(18) 1 calc R U P A 1
C35 C 1.0242(14) 0.6854(12) 0.8357(9) 0.0205(16) Uani 0.574(18) 1 d D U P A 1
C36 C 1.0830(10) 0.7270(8) 0.8512(6) 0.0204(15) Uani 0.574(18) 1 d D U P A 1
H36 H 1.096965 0.776344 0.826703 0.024 Uiso 0.574(18) 1 calc R U P A 1
C37 C 1.1212(7) 0.6956(6) 0.9027(5) 0.0271(16) Uani 0.574(18) 1 d D U P A 1
H37 H 1.161204 0.723937 0.913675 0.033 Uiso 0.574(18) 1 calc R U P A 1
C38 C 1.1013(6) 0.6235(6) 0.9384(5) 0.0281(17) Uani 0.574(18) 1 d D U P A 1
H38 H 1.127457 0.602947 0.973824 0.034 Uiso 0.574(18) 1 calc R U P A 1
C39 C 1.0441(7) 0.5815(6) 0.9228(5) 0.0297(18) Uani 0.574(18) 1 d D U P A 1
H39 H 1.030895 0.531882 0.947196 0.036 Uiso 0.574(18) 1 calc R U P A 1
C40 C 1.0060(8) 0.6118(9) 0.8716(7) 0.0270(17) Uani 0.574(18) 1 d D U P A 1
H40 H 0.966850 0.582540 0.860590 0.032 Uiso 0.574(18) 1 calc R U P A 1
C29A C 1.0272(12) 0.8077(7) 0.7283(12) 0.019(2) Uani 0.426(18) 1 d D U P A 2
C30A C 1.1111(11) 0.7919(8) 0.6843(11) 0.028(2) Uani 0.426(18) 1 d D U P A 2
H30A H 1.139959 0.737247 0.679308 0.034 Uiso 0.426(18) 1 calc R U P A 2
C31A C 1.1532(8) 0.8547(8) 0.6478(7) 0.0261(18) Uani 0.426(18) 1 d D U P A 2
H31A H 1.210552 0.843559 0.618161 0.031 Uiso 0.426(18) 1 calc R U P A 2
C32A C 1.1098(9) 0.9336(7) 0.6554(6) 0.0260(18) Uani 0.426(18) 1 d D U P A 2
H32A H 1.138306 0.977211 0.631502 0.031 Uiso 0.426(18) 1 calc R U P A 2
C33A C 1.0258(9) 0.9500(7) 0.6972(7) 0.0251(18) Uani 0.426(18) 1 d D U P A 2
H33A H 0.996854 1.004717 0.701244 0.030 Uiso 0.426(18) 1 calc R U P A 2
C34A C 0.9831(10) 0.8873(8) 0.7336(9) 0.0217(19) Uani 0.426(18) 1 d D U P A 2
H34A H 0.924790 0.898674 0.761692 0.026 Uiso 0.426(18) 1 calc R U P A 2
C35A C 1.017(2) 0.6800(16) 0.8380(13) 0.0205(19) Uani 0.426(18) 1 d D U P A 2
C36A C 1.0775(14) 0.7139(11) 0.8585(9) 0.025(2) Uani 0.426(18) 1 d D U P A 2
H36A H 1.094302 0.764244 0.837988 0.030 Uiso 0.426(18) 1 calc R U P A 2
C37A C 1.1133(9) 0.6742(8) 0.9094(7) 0.0252(19) Uani 0.426(18) 1 d D U P A 2
H37A H 1.157160 0.695424 0.922014 0.030 Uiso 0.426(18) 1 calc R U P A 2
C38A C 1.0844(8) 0.6040(8) 0.9411(7) 0.026(2) Uani 0.426(18) 1 d D U P A 2
H38A H 1.107801 0.577121 0.976342 0.032 Uiso 0.426(18) 1 calc R U P A 2
C39A C 1.0221(8) 0.5719(9) 0.9224(7) 0.0264(19) Uani 0.426(18) 1 d D U P A 2
H39A H 1.001692 0.524169 0.945938 0.032 Uiso 0.426(18) 1 calc R U P A 2
C40A C 0.9888(10) 0.6082(11) 0.8699(9) 0.0203(18) Uani 0.426(18) 1 d D U P A 2
H40A H 0.947553 0.584738 0.855885 0.024 Uiso 0.426(18) 1 calc R U P A 2
C41 C 0.84656(15) 0.74853(14) 0.99108(11) 0.0258(5) Uani 1 1 d . U . . .
C42 C 0.80131(17) 0.68248(15) 0.99960(13) 0.0331(6) Uani 1 1 d . U . . .
H42 H 0.764256 0.679488 0.971670 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8106(2) 0.62151(17) 1.04875(15) 0.0454(7) Uani 1 1 d . U . . .
H43 H 0.779992 0.576465 1.054487 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8642(2) 0.62598(19) 1.08955(15) 0.0495(8) Uani 1 1 d . U . . .
H44 H 0.869372 0.584319 1.123760 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9102(2) 0.69007(19) 1.08126(14) 0.0448(7) Uani 1 1 d . U . . .
H45 H 0.947595 0.692288 1.109118 0.054 Uiso 1 1 calc R U . . .
C46 C 0.90152(17) 0.75169(16) 1.03159(12) 0.0328(6) Uani 1 1 d . U . . .
H46 H 0.933273 0.795966 1.025437 0.039 Uiso 1 1 calc R U . . .
C47 C 0.72760(14) 0.89491(14) 0.97752(11) 0.0222(4) Uani 1 1 d . U . . .
C48 C 0.65418(16) 0.86037(15) 1.01238(13) 0.0308(5) Uani 1 1 d . U . . .
H48 H 0.655114 0.803520 1.011307 0.037 Uiso 1 1 calc R U . . .
C49 C 0.57948(17) 0.90817(16) 1.04877(14) 0.0362(6) Uani 1 1 d . U . . .
H49 H 0.529500 0.884029 1.072793 0.043 Uiso 1 1 calc R U . . .
C50 C 0.57752(17) 0.99137(16) 1.05020(13) 0.0351(6) Uani 1 1 d . U . . .
H50 H 0.526700 1.023993 1.075954 0.042 Uiso 1 1 calc R U . . .
C51 C 0.64933(18) 1.02649(16) 1.01425(16) 0.0420(7) Uani 1 1 d . U . . .
H51 H 0.647534 1.083606 1.014262 0.050 Uiso 1 1 calc R U . . .
C52 C 0.72451(17) 0.97846(15) 0.97792(14) 0.0355(6) Uani 1 1 d . U . . .
H52 H 0.774004 1.002908 0.953247 0.043 Uiso 1 1 calc R U . . .
C53 C 0.77430(13) 0.53175(12) 0.68871(10) 0.0148(4) Uani 1 1 d . U . . .
C54 C 0.70414(13) 0.49240(12) 0.72474(10) 0.0159(4) Uani 1 1 d . U . . .
C55 C 0.95812(13) 0.45805(12) 0.64517(10) 0.0169(4) Uani 1 1 d . U . . .
C56 C 1.04218(14) 0.45309(13) 0.60102(11) 0.0226(5) Uani 1 1 d . U . . .
H56 H 1.050629 0.478393 0.556733 0.027 Uiso 1 1 calc R U . . .
C57 C 1.11325(15) 0.41144(14) 0.62155(13) 0.0287(5) Uani 1 1 d . U . . .
H57 H 1.170345 0.406874 0.591019 0.034 Uiso 1 1 calc R U . . .
C58 C 1.10113(16) 0.37610(14) 0.68714(13) 0.0288(5) Uani 1 1 d . U . . .
H58 H 1.150027 0.347808 0.701441 0.035 Uiso 1 1 calc R U . . .
C59 C 1.01784(16) 0.38226(14) 0.73139(12) 0.0278(5) Uani 1 1 d . U . . .
H59 H 1.009823 0.358535 0.776174 0.033 Uiso 1 1 calc R U . . .
C60 C 0.94607(15) 0.42281(13) 0.71078(11) 0.0217(4) Uani 1 1 d . U . . .
H60 H 0.888931 0.426587 0.741198 0.026 Uiso 1 1 calc R U . . .
C61 C 0.83843(13) 0.45356(12) 0.56063(10) 0.0165(4) Uani 1 1 d . U . . .
C62 C 0.88974(14) 0.38078(12) 0.53691(10) 0.0192(4) Uani 1 1 d . U . . .
H62 H 0.939363 0.358591 0.552780 0.023 Uiso 1 1 calc R U . . .
C63 C 0.86753(15) 0.34095(13) 0.48974(11) 0.0243(5) Uani 1 1 d . U . . .
H63 H 0.902899 0.291896 0.472439 0.029 Uiso 1 1 calc R U . . .
C64 C 0.79413(16) 0.37249(14) 0.46792(11) 0.0264(5) Uani 1 1 d . U . . .
H64 H 0.778658 0.344310 0.436403 0.032 Uiso 1 1 calc R U . . .
C65 C 0.74280(15) 0.44507(14) 0.49172(11) 0.0252(5) Uani 1 1 d . U . . .
H65 H 0.692308 0.466347 0.476675 0.030 Uiso 1 1 calc R U . . .
C66 C 0.76561(14) 0.48620(13) 0.53746(11) 0.0210(4) Uani 1 1 d . U . . .
H66 H 0.731689 0.536568 0.553018 0.025 Uiso 1 1 calc R U . . .
C67 C 0.62186(15) 0.39338(14) 0.66078(11) 0.0233(5) Uani 1 1 d . U . . .
C68 C 0.63138(17) 0.32323(15) 0.62658(12) 0.0292(5) Uani 1 1 d . U . . .
H68 H 0.672264 0.276935 0.633432 0.035 Uiso 1 1 calc R U . . .
C69 C 0.5809(2) 0.32115(18) 0.58242(13) 0.0405(7) Uani 1 1 d . U . . .
H69 H 0.586807 0.273065 0.559541 0.049 Uiso 1 1 calc R U . . .
C70 C 0.5226(2) 0.38827(19) 0.57166(14) 0.0452(7) Uani 1 1 d . U . . .
H70 H 0.488124 0.386360 0.541502 0.054 Uiso 1 1 calc R U . . .
C71 C 0.5138(2) 0.45904(18) 0.60476(14) 0.0420(7) Uani 1 1 d . U . . .
H71 H 0.473589 0.505465 0.596972 0.050 Uiso 1 1 calc R U . . .
C72 C 0.56363(17) 0.46182(15) 0.64919(13) 0.0315(5) Uani 1 1 d . U . . .
H72 H 0.558037 0.510224 0.671580 0.038 Uiso 1 1 calc R U . . .
C73 C 0.60346(15) 0.37503(13) 0.80479(11) 0.0211(4) Uani 1 1 d . U . . .
C74 C 0.63410(18) 0.33213(17) 0.85643(13) 0.0352(6) Uani 1 1 d . U . . .
H74 H 0.695095 0.313305 0.849216 0.042 Uiso 1 1 calc R U . . .
C75 C 0.57604(19) 0.31638(19) 0.91889(13) 0.0419(7) Uani 1 1 d . U . . .
H75 H 0.597631 0.287046 0.954194 0.050 Uiso 1 1 calc R U . . .
C76 C 0.48770(19) 0.34298(17) 0.92985(13) 0.0390(6) Uani 1 1 d . U . . .
H76 H 0.447978 0.331457 0.972288 0.047 Uiso 1 1 calc R U . . .
C77 C 0.45753(19) 0.38622(19) 0.87903(15) 0.0467(7) Uani 1 1 d . U . . .
H77 H 0.396574 0.405505 0.886633 0.056 Uiso 1 1 calc R U . . .
C78 C 0.51510(17) 0.40239(17) 0.81616(13) 0.0364(6) Uani 1 1 d . U . . .
H78 H 0.493238 0.432297 0.781204 0.044 Uiso 1 1 calc DR U . . .
O4 O 0.49989(10) 0.69068(9) 0.78102(8) 0.0237(3) Uani 1 1 d D U . . .
C79 C 0.45334(15) 0.63214(14) 0.82775(13) 0.0298(5) Uani 1 1 d D U . . .
H79A H 0.489438 0.603317 0.857162 0.036 Uiso 1 1 calc R U . . .
H79B H 0.438620 0.591505 0.802786 0.036 Uiso 1 1 calc DR U . . .
C80 C 0.37047(16) 0.68163(16) 0.86962(15) 0.0401(7) Uani 1 1 d D U . . .
H80A H 0.377671 0.692615 0.913826 0.048 Uiso 1 1 calc R U . . .
H80B H 0.319734 0.652398 0.877774 0.048 Uiso 1 1 calc R U . . .
C81 C 0.35740(17) 0.76100(17) 0.82710(15) 0.0410(7) Uani 1 1 d D U . . .
H81A H 0.299980 0.768992 0.816804 0.049 Uiso 1 1 calc R U . . .
H81B H 0.360472 0.808271 0.851157 0.049 Uiso 1 1 calc R U . . .
C82 C 0.43228(15) 0.75053(15) 0.76265(13) 0.0320(6) Uani 1 1 d D U . . .
H82A H 0.412814 0.731028 0.726469 0.038 Uiso 1 1 calc R U . . .
H82B H 0.454244 0.802739 0.746474 0.038 Uiso 1 1 calc R U . . .
C83 C 1.1013(3) 0.7911(3) 1.07289(19) 0.0749(11) Uani 1 1 d . U . . .
H83A H 1.070535 0.835183 1.048496 0.090 Uiso 1 1 calc DR U . . .
H83B H 1.118342 0.742104 1.045957 0.090 Uiso 1 1 calc R U . . .
C84 C 1.1794(2) 0.8165(3) 1.08329(19) 0.0697(10) Uani 1 1 d . U . . .
H84A H 1.203443 0.856383 1.046944 0.084 Uiso 1 1 calc R U . . .
H84B H 1.225685 0.769098 1.084466 0.084 Uiso 1 1 calc R U . . .
C85 C 1.1453(2) 0.8550(2) 1.15155(18) 0.0585(9) Uani 1 1 d . U . . .
H85A H 1.190714 0.845799 1.176431 0.070 Uiso 1 1 calc R U . . .
H85B H 1.125739 0.914251 1.146012 0.070 Uiso 1 1 calc R U . . .
C86 C 1.0693(2) 0.8114(2) 1.18749(16) 0.0543(8) Uani 1 1 d . U . . .
H86A H 1.086092 0.770067 1.221270 0.065 Uiso 1 1 calc R U . . .
H86B H 1.018873 0.850632 1.211358 0.065 Uiso 1 1 calc R U . . .
O6 O 0.1543(18) 0.9222(10) 0.8352(8) 0.0342(18) Uani 0.505(7) 1 d D U P B 1
C87 C 0.1447(9) 0.9094(6) 0.9061(7) 0.0388(17) Uani 0.505(7) 1 d D U P B 1
H87A H 0.202993 0.895315 0.914982 0.047 Uiso 0.505(7) 1 calc R U P B 1
H87B H 0.111005 0.864227 0.924896 0.047 Uiso 0.505(7) 1 calc R U P B 1
C88 C 0.0966(4) 0.9875(4) 0.9386(3) 0.0440(14) Uani 0.505(7) 1 d D U P B 1
H88A H 0.036766 0.980275 0.966132 0.053 Uiso 0.505(7) 1 calc R U P B 1
H88B H 0.128359 1.004218 0.968333 0.053 Uiso 0.505(7) 1 calc R U P B 1
C89 C 0.0927(5) 1.0458(5) 0.8858(4) 0.0483(17) Uani 0.505(7) 1 d D U P B 1
H89A H 0.136228 1.082515 0.881456 0.058 Uiso 0.505(7) 1 calc R U P B 1
H89B H 0.033627 1.078954 0.894946 0.058 Uiso 0.505(7) 1 calc R U P B 1
C90 C 0.112(2) 1.0026(11) 0.8217(9) 0.0365(17) Uani 0.505(7) 1 d D U P B 1
H90A H 0.057285 1.000503 0.809729 0.044 Uiso 0.505(7) 1 calc R U P B 1
H90B H 0.151269 1.030929 0.783871 0.044 Uiso 0.505(7) 1 calc R U P B 1
O6A O 0.148(2) 0.9226(13) 0.8364(11) 0.035(2) Uani 0.383(7) 1 d D U P B 2
C87A C 0.1572(12) 0.9193(7) 0.9038(9) 0.042(2) Uani 0.383(7) 1 d D U P B 2
H87C H 0.214551 0.887471 0.905683 0.050 Uiso 0.383(7) 1 calc R U P B 2
H87D H 0.110106 0.893123 0.936154 0.050 Uiso 0.383(7) 1 calc R U P B 2
C88A C 0.1512(6) 1.0052(5) 0.9211(4) 0.0441(17) Uani 0.383(7) 1 d D U P B 2
H88C H 0.110868 1.014607 0.966823 0.053 Uiso 0.383(7) 1 calc R U P B 2
H88D H 0.209752 1.016090 0.921046 0.053 Uiso 0.383(7) 1 calc R U P B 2
C89A C 0.1205(7) 1.0561(6) 0.8735(6) 0.0450(18) Uani 0.383(7) 1 d D U P B 2
H89C H 0.162468 1.093888 0.851467 0.054 Uiso 0.383(7) 1 calc R U P B 2
H89D H 0.063446 1.088723 0.895400 0.054 Uiso 0.383(7) 1 calc R U P B 2
C90A C 0.110(3) 1.0042(14) 0.8216(13) 0.036(2) Uani 0.383(7) 1 d D U P B 2
H90C H 0.046714 1.006804 0.824621 0.043 Uiso 0.383(7) 1 calc R U P B 2
H90D H 0.139983 1.023431 0.775303 0.043 Uiso 0.383(7) 1 calc R U P B 2
O7 O 0.7212(2) 0.4074(2) 0.33161(17) 0.0523(9) Uani 0.658(3) 1 d D U P C 1
C91 C 0.6936(4) 0.3981(3) 0.2739(3) 0.0494(11) Uani 0.658(3) 1 d D U P C 1
H91A H 0.630891 0.391677 0.287503 0.059 Uiso 0.658(3) 1 calc R U P C 1
H91B H 0.728262 0.349215 0.250401 0.059 Uiso 0.658(3) 1 calc R U P C 1
C92 C 0.7073(4) 0.4745(4) 0.2267(3) 0.0513(12) Uani 0.658(3) 1 d D U P C 1
H92A H 0.722139 0.461844 0.178477 0.062 Uiso 0.658(3) 1 calc R U P C 1
H92B H 0.655045 0.517202 0.237014 0.062 Uiso 0.658(3) 1 calc R U P C 1
C93 C 0.7840(3) 0.4991(3) 0.2440(2) 0.0426(10) Uani 0.658(3) 1 d D U P C 1
H93A H 0.785870 0.558103 0.233984 0.051 Uiso 0.658(3) 1 calc R U P C 1
H93B H 0.840347 0.468037 0.218929 0.051 Uiso 0.658(3) 1 calc R U P C 1
C94 C 0.7640(3) 0.4770(3) 0.3215(2) 0.0439(10) Uani 0.658(3) 1 d D U P C 1
H94A H 0.818866 0.464277 0.335771 0.053 Uiso 0.658(3) 1 calc R U P C 1
H94B H 0.725390 0.522545 0.347609 0.053 Uiso 0.658(3) 1 calc R U P C 1
O7A O 0.7832(9) 0.4776(10) 0.2747(8) 0.055(2) Uani 0.165(2) 1 d D U P D 2
C91A C 0.7448(14) 0.4384(9) 0.2324(9) 0.051(2) Uani 0.165(2) 1 d D U P D 2
H91C H 0.703901 0.402060 0.259639 0.061 Uiso 0.165(2) 1 calc R U P D 2
H91D H 0.790308 0.407526 0.196789 0.061 Uiso 0.165(2) 1 calc R U P D 2
C92A C 0.6973(10) 0.5130(8) 0.2031(8) 0.051(2) Uani 0.165(2) 1 d D U P D 2
H92C H 0.737244 0.535707 0.162255 0.061 Uiso 0.165(2) 1 calc R U P D 2
H92D H 0.646839 0.499189 0.190399 0.061 Uiso 0.165(2) 1 calc R U P D 2
C93A C 0.6677(12) 0.5706(10) 0.2553(8) 0.050(2) Uani 0.165(2) 1 d D U P D 2
H93C H 0.602820 0.579592 0.271424 0.059 Uiso 0.165(2) 1 calc R U P D 2
H93D H 0.687484 0.623341 0.237707 0.059 Uiso 0.165(2) 1 calc R U P D 2
C94A C 0.7070(11) 0.5345(10) 0.3129(7) 0.048(2) Uani 0.165(2) 1 d D U P D 2
H94C H 0.725871 0.576540 0.333630 0.058 Uiso 0.165(2) 1 calc R U P D 2
H94D H 0.665742 0.505230 0.348338 0.058 Uiso 0.165(2) 1 calc R U P D 2
O7B O 0.6412(8) 0.4352(8) 0.2800(6) 0.050(2) Uani 0.177(3) 1 d D U P E 3
C91B C 0.6826(8) 0.4999(11) 0.2383(9) 0.051(2) Uani 0.177(3) 1 d D U P E 3
H91E H 0.637662 0.545310 0.229915 0.062 Uiso 0.177(3) 1 calc R U P E 3
H91F H 0.719389 0.479576 0.194094 0.062 Uiso 0.177(3) 1 calc R U P E 3
C92B C 0.7375(14) 0.5277(10) 0.2757(10) 0.055(2) Uani 0.177(3) 1 d D U P E 3
H92E H 0.702067 0.562610 0.312958 0.066 Uiso 0.177(3) 1 calc R U P E 3
H92F H 0.783966 0.556472 0.245416 0.066 Uiso 0.177(3) 1 calc R U P E 3
C93B C 0.7744(12) 0.4447(11) 0.3018(12) 0.053(2) Uani 0.177(3) 1 d D U P E 3
H93E H 0.831406 0.423732 0.270251 0.064 Uiso 0.177(3) 1 calc R U P E 3
H93F H 0.783487 0.448406 0.346822 0.064 Uiso 0.177(3) 1 calc R U P E 3
C94B C 0.7082(12) 0.3891(10) 0.3067(12) 0.052(2) Uani 0.177(3) 1 d D U P E 3
H94E H 0.735984 0.340565 0.280078 0.062 Uiso 0.177(3) 1 calc R U P E 3
H94F H 0.683522 0.370728 0.354412 0.062 Uiso 0.177(3) 1 calc R U P E 3
O8 O 0.6077(4) 0.6482(3) 0.5268(4) 0.0469(13) Uani 0.720(16) 1 d D U P F 1
C95 C 0.5442(6) 0.6793(4) 0.5861(4) 0.0472(13) Uani 0.720(16) 1 d D U P F 1
H95A H 0.571920 0.680001 0.623115 0.057 Uiso 0.720(16) 1 calc R U P F 1
H95B H 0.497037 0.645163 0.601771 0.057 Uiso 0.720(16) 1 calc R U P F 1
C96 C 0.5075(5) 0.7647(4) 0.5658(4) 0.0412(13) Uani 0.720(16) 1 d D U P F 1
H96A H 0.492651 0.800869 0.603990 0.049 Uiso 0.720(16) 1 calc R U P F 1
H96B H 0.454288 0.765034 0.550719 0.049 Uiso 0.720(16) 1 calc R U P F 1
C97 C 0.5813(5) 0.7910(4) 0.5080(4) 0.0479(15) Uani 0.720(16) 1 d D U P F 1
H97A H 0.561269 0.807396 0.466777 0.057 Uiso 0.720(16) 1 calc R U P F 1
H97B H 0.603501 0.837296 0.520368 0.057 Uiso 0.720(16) 1 calc R U P F 1
C98 C 0.6517(4) 0.7166(4) 0.4966(5) 0.0575(16) Uani 0.720(16) 1 d D U P F 1
H98A H 0.679149 0.710236 0.447580 0.069 Uiso 0.720(16) 1 calc R U P F 1
H98B H 0.697874 0.721388 0.518468 0.069 Uiso 0.720(16) 1 calc R U P F 1
O8A O 0.6289(11) 0.6477(9) 0.5062(9) 0.048(2) Uani 0.280(16) 1 d D U P F 2
C95A C 0.5780(14) 0.6766(10) 0.5715(9) 0.048(2) Uani 0.280(16) 1 d D U P F 2
H95C H 0.616618 0.680790 0.600326 0.058 Uiso 0.280(16) 1 calc R U P F 2
H95D H 0.535792 0.639550 0.595028 0.058 Uiso 0.280(16) 1 calc R U P F 2
C96A C 0.5300(13) 0.7602(12) 0.5560(11) 0.047(3) Uani 0.280(16) 1 d D U P F 2
H96C H 0.469346 0.756793 0.555617 0.056 Uiso 0.280(16) 1 calc R U P F 2
H96D H 0.527686 0.798788 0.590081 0.056 Uiso 0.280(16) 1 calc R U P F 2
C97A C 0.5827(14) 0.7862(11) 0.4875(10) 0.050(3) Uani 0.280(16) 1 d D U P F 2
H97C H 0.607078 0.835930 0.489761 0.060 Uiso 0.280(16) 1 calc R U P F 2
H97D H 0.545967 0.797594 0.455455 0.060 Uiso 0.280(16) 1 calc R U P F 2
C98A C 0.6556(11) 0.7156(10) 0.4655(11) 0.059(3) Uani 0.280(16) 1 d D U P F 2
H98C H 0.664968 0.706312 0.417099 0.071 Uiso 0.280(16) 1 calc R U P F 2
H98D H 0.711086 0.726855 0.471786 0.071 Uiso 0.280(16) 1 calc R U P F 2
O9 O 0.76326(17) 0.3970(2) 0.95926(14) 0.0429(7) Uani 0.812(6) 1 d D U P G 1
C99 C 0.8163(2) 0.4249(2) 0.89575(18) 0.0400(9) Uani 0.812(6) 1 d D U P G 1
H99A H 0.808092 0.397446 0.858192 0.048 Uiso 0.812(6) 1 calc R U P G 1
H99B H 0.879039 0.413305 0.894855 0.048 Uiso 0.812(6) 1 calc R U P G 1
C100 C 0.7868(3) 0.5157(2) 0.8888(2) 0.0436(10) Uani 0.812(6) 1 d D U P G 1
H10A H 0.795223 0.534890 0.840648 0.052 Uiso 0.812(6) 1 calc R U P G 1
H10B H 0.818705 0.546328 0.909870 0.052 Uiso 0.812(6) 1 calc R U P G 1
C101 C 0.6905(3) 0.5237(4) 0.9267(3) 0.0456(15) Uani 0.812(6) 1 d D U P G 1
H10C H 0.654921 0.513336 0.897283 0.055 Uiso 0.812(6) 1 calc R U P G 1
H10D H 0.668263 0.578425 0.944693 0.055 Uiso 0.812(6) 1 calc R U P G 1
C102 C 0.6899(3) 0.4583(6) 0.9835(4) 0.0399(11) Uani 0.812(6) 1 d D U P G 1
H10E H 0.694837 0.481431 1.024288 0.048 Uiso 0.812(6) 1 calc R U P G 1
H10F H 0.634675 0.435016 0.995349 0.048 Uiso 0.812(6) 1 calc R U P G 1
O9A O 0.7637(8) 0.4339(9) 0.9813(6) 0.040(2) Uani 0.188(6) 1 d D U P G 2
C99A C 0.8210(8) 0.4618(12) 0.9188(7) 0.042(2) Uani 0.188(6) 1 d D U P G 2
H99C H 0.866602 0.416578 0.898338 0.050 Uiso 0.188(6) 1 calc R U P G 2
H99D H 0.850170 0.505830 0.926839 0.050 Uiso 0.188(6) 1 calc R U P G 2
C200 C 0.7629(10) 0.4927(12) 0.8734(7) 0.043(3) Uani 0.188(6) 1 d D U P G 2
H20A H 0.783018 0.540495 0.844701 0.052 Uiso 0.188(6) 1 calc R U P G 2
H20B H 0.762509 0.449803 0.843821 0.052 Uiso 0.188(6) 1 calc R U P G 2
C201 C 0.6742(12) 0.5157(19) 0.9201(12) 0.038(3) Uani 0.188(6) 1 d D U P G 2
H20C H 0.627870 0.507613 0.899547 0.046 Uiso 0.188(6) 1 calc R U P G 2
H20D H 0.664789 0.573214 0.931703 0.046 Uiso 0.188(6) 1 calc R U P G 2
C202 C 0.6743(10) 0.459(3) 0.9822(16) 0.039(3) Uani 0.188(6) 1 d D U P G 2
H20E H 0.641549 0.486911 1.023919 0.047 Uiso 0.188(6) 1 calc R U P G 2
H20F H 0.646582 0.410789 0.980350 0.047 Uiso 0.188(6) 1 calc R U P G 2
O10 O 1.2862(7) 0.2438(8) 0.7103(5) 0.0565(17) Uani 0.413(3) 1 d D U P H 1
C103 C 1.3663(6) 0.2726(8) 0.7164(5) 0.0671(19) Uani 0.413(3) 1 d D U P H 1
H10G H 1.419816 0.240462 0.688445 0.080 Uiso 0.413(3) 1 calc R U P H 1
H10H H 1.365741 0.330684 0.700975 0.080 Uiso 0.413(3) 1 calc R U P H 1
C104 C 1.3646(7) 0.2615(7) 0.7879(6) 0.0625(17) Uani 0.413(3) 1 d D U P H 1
H10I H 1.335914 0.311943 0.811513 0.075 Uiso 0.413(3) 1 calc R U P H 1
H10J H 1.424926 0.247468 0.792792 0.075 Uiso 0.413(3) 1 calc R U P H 1
C105 C 1.3140(9) 0.1940(10) 0.8164(7) 0.0517(19) Uani 0.413(3) 1 d D U P H 1
H10K H 1.278186 0.203758 0.863440 0.062 Uiso 0.413(3) 1 calc R U P H 1
H10L H 1.353592 0.141403 0.816148 0.062 Uiso 0.413(3) 1 calc R U P H 1
C106 C 1.2557(10) 0.1943(13) 0.7696(9) 0.0464(17) Uani 0.413(3) 1 d D U P H 1
H10M H 1.257794 0.138072 0.757296 0.056 Uiso 0.413(3) 1 calc R U P H 1
H10N H 1.194177 0.215945 0.792887 0.056 Uiso 0.413(3) 1 calc R U P H 1
O10A O 1.2800(7) 0.2619(7) 0.7274(6) 0.069(2) Uani 0.380(3) 1 d D U P I 2
C203 C 1.3746(6) 0.2218(7) 0.7111(5) 0.0662(18) Uani 0.380(3) 1 d D U P I 2
H20G H 1.414858 0.259476 0.685245 0.079 Uiso 0.380(3) 1 calc R U P I 2
H20H H 1.384617 0.172001 0.685971 0.079 Uiso 0.380(3) 1 calc R U P I 2
C204 C 1.3835(6) 0.2021(7) 0.7829(5) 0.0609(17) Uani 0.380(3) 1 d D U P I 2
H20I H 1.429966 0.154813 0.784013 0.073 Uiso 0.380(3) 1 calc R U P I 2
H20J H 1.398190 0.249271 0.800364 0.073 Uiso 0.380(3) 1 calc R U P I 2
C205 C 1.2964(8) 0.1829(11) 0.8237(7) 0.0483(19) Uani 0.380(3) 1 d D U P I 2
H20K H 1.269986 0.220280 0.860989 0.058 Uiso 0.380(3) 1 calc R U P I 2
H20L H 1.300952 0.126053 0.842980 0.058 Uiso 0.380(3) 1 calc R U P I 2
C206 C 1.2431(11) 0.1955(14) 0.7715(10) 0.0499(19) Uani 0.380(3) 1 d D U P I 2
H20M H 1.251957 0.145895 0.746353 0.060 Uiso 0.380(3) 1 calc R U P I 2
H20N H 1.179677 0.211217 0.793278 0.060 Uiso 0.380(3) 1 calc R U P I 2
O10B O 1.2707(12) 0.2306(14) 0.7249(10) 0.060(2) Uani 0.207(3) 1 d D U P J 3
C303 C 1.3560(12) 0.2533(14) 0.6903(7) 0.064(2) Uani 0.207(3) 1 d D U P J 3
H30B H 1.351789 0.295543 0.653608 0.077 Uiso 0.207(3) 1 calc R U P J 3
H30C H 1.398404 0.205526 0.671028 0.077 Uiso 0.207(3) 1 calc R U P J 3
C304 C 1.3822(12) 0.2857(11) 0.7452(9) 0.060(2) Uani 0.207(3) 1 d D U P J 3
H30D H 1.446859 0.278854 0.734902 0.072 Uiso 0.207(3) 1 calc R U P J 3
H30E H 1.358498 0.344321 0.749529 0.072 Uiso 0.207(3) 1 calc R U P J 3
C305 C 1.3459(14) 0.2393(15) 0.8079(8) 0.062(2) Uani 0.207(3) 1 d D U P J 3
H30F H 1.316430 0.275897 0.845384 0.075 Uiso 0.207(3) 1 calc R U P J 3
H30G H 1.392374 0.199587 0.821267 0.075 Uiso 0.207(3) 1 calc R U P J 3
C306 C 1.2803(12) 0.1963(12) 0.7896(9) 0.061(2) Uani 0.207(3) 1 d D U P J 3
H30H H 1.301946 0.137098 0.787231 0.073 Uiso 0.207(3) 1 calc R U P J 3
H30I H 1.223092 0.204424 0.824406 0.073 Uiso 0.207(3) 1 calc R U P J 3


_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
Ni2 N8 2.0181(17) . ?
Ni2 N2 2.0567(17) . ?
Ni2 N5 2.0600(17) . ?
Ni2 O2 2.0909(15) . ?
Ni2 O4 2.1064(15) . ?
Ni2 O1 2.1097(15) . ?
Ni1 N4 2.0615(17) . ?
Ni1 N7 2.0818(16) . ?
Ni1 N1 2.0895(17) . ?
Ni1 S5 2.4408(6) . ?
Ni1 S1 2.4716(6) . ?
Ni1 S3 2.5537(6) . ?
S1 P1 1.9779(8) . ?
S2 P2 1.9461(8) . ?
S3 P3 1.9876(7) . ?
S4 P4 1.9430(8) . ?
S5 P5 1.9892(7) . ?
S6 P6 1.9459(8) . ?
P1 C9 1.795(2) . ?
P1 C1 1.801(2) . ?
P1 C3 1.804(2) . ?
P2 C2 1.814(2) . ?
P2 C21 1.815(2) . ?
P2 C15 1.819(2) . ?
P3 C35A 1.804(6) . ?
P3 C27 1.805(2) . ?
P3 C29 1.808(5) . ?
P3 C35 1.809(5) . ?
P3 C29A 1.809(6) . ?
P4 C28 1.803(2) . ?
P4 C41 1.809(2) . ?
P4 C47 1.817(2) . ?
P5 C53 1.796(2) . ?
P5 C61 1.799(2) . ?
P5 C55 1.802(2) . ?
P6 C54 1.805(2) . ?
P6 C67 1.814(2) . ?
P6 C73 1.816(2) . ?
O1 N10 1.276(2) . ?
O2 N10 1.285(2) . ?
O3 N10 1.212(2) . ?
O5 C86 1.412(4) . ?
O5 C83 1.421(4) . ?
N1 N2 1.340(2) . ?
N1 C1 1.358(3) . ?
N2 N3 1.327(2) . ?
N3 C2 1.348(3) . ?
N4 N5 1.331(2) . ?
N4 C27 1.347(3) . ?
N5 N6 1.330(2) . ?
N6 C28 1.353(3) . ?
N7 N8 1.340(2) . ?
N7 C53 1.349(2) . ?
N8 N9 1.329(2) . ?
N9 C54 1.357(3) . ?
C1 C2 1.400(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.397(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 C14 1.393(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.402(3) . ?
C29 C34 1.384(8) . ?
C29 C30 1.393(8) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.389(8) . ?
C35 C40 1.402(8) . ?
C36 C37 1.389(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C29A C34A 1.392(10) . ?
C29A C30A 1.393(10) . ?
C30A C31A 1.388(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.380(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.378(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.391(10) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.386(11) . ?
C35A C40A 1.394(11) . ?
C36A C37A 1.394(10) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.372(9) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.377(9) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.382(10) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C46 1.389(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.386(3) . ?
C47 C52 1.389(3) . ?
C48 C49 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C55 C56 1.393(3) . ?
C55 C60 1.394(3) . ?
C56 C57 1.381(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.392(3) . ?
C61 C66 1.393(3) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.392(3) . ?
C67 C68 1.392(3) . ?
C68 C69 1.389(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.373(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.375(3) . ?
C73 C74 1.382(3) . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.373(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.367(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O4 C82 1.450(3) . ?
O4 C79 1.450(3) . ?
C79 C80 1.520(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.531(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.520(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.472(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.522(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.505(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O6 C87 1.425(10) . ?
O6 C90 1.433(9) . ?
C87 C88 1.509(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.393(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.497(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O6A C90A 1.433(11) . ?
O6A C87A 1.436(12) . ?
C87A C88A 1.496(11) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.375(10) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.510(13) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
O7 C91 1.416(5) . ?
O7 C94 1.422(5) . ?
C91 C92 1.532(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.510(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.558(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O7A C91A 1.462(13) . ?
O7A C94A 1.490(13) . ?
C91A C92A 1.508(13) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A C93A 1.439(13) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.525(13) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
O7B C94B 1.420(13) . ?
O7B C91B 1.446(13) . ?
C91B C92B 1.484(13) . ?
C91B H91E 0.9900 . ?
C91B H91F 0.9900 . ?
C92B C93B 1.519(13) . ?
C92B H92E 0.9900 . ?
C92B H92F 0.9900 . ?
C93B C94B 1.511(13) . ?
C93B H93E 0.9900 . ?
C93B H93F 0.9900 . ?
C94B H94E 0.9900 . ?
C94B H94F 0.9900 . ?
O8 C95 1.428(6) . ?
O8 C98 1.446(6) . ?
C95 C96 1.512(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.517(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.515(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O8A C98A 1.398(12) . ?
O8A C95A 1.444(12) . ?
C95A C96A 1.522(12) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C96A C97A 1.492(13) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C97A C98A 1.515(12) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
O9 C102 1.426(7) . ?
O9 C99 1.428(4) . ?
C99 C100 1.512(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.513(5) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.518(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
O9A C202 1.422(14) . ?
O9A C99A 1.443(12) . ?
C99A C200 1.499(13) . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C200 C201 1.487(14) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C202 1.517(14) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
O10 C106 1.420(10) . ?
O10 C103 1.494(11) . ?
C103 C104 1.459(11) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.483(11) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.525(10) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
O10A C206 1.461(12) . ?
O10A C203 1.510(11) . ?
C203 C204 1.525(10) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C204 C205 1.486(11) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C205 C206 1.536(11) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C206 H20N 0.9900 . ?
O10B C306 1.438(13) . ?
O10B C303 1.453(13) . ?
C303 C304 1.491(13) . ?
C303 H30B 0.9900 . ?
C303 H30C 0.9900 . ?
C304 C305 1.463(13) . ?
C304 H30D 0.9900 . ?
C304 H30E 0.9900 . ?
C305 C306 1.526(14) . ?
C305 H30F 0.9900 . ?
C305 H30G 0.9900 . ?
C306 H30H 0.9900 . ?
C306 H30I 0.9900 . ?

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
N8 Ni2 N2 92.51(7) . . ?
N8 Ni2 N5 94.24(7) . . ?
N2 Ni2 N5 88.39(7) . . ?
N8 Ni2 O2 105.21(6) . . ?
N2 Ni2 O2 162.21(6) . . ?
N5 Ni2 O2 88.79(6) . . ?
N8 Ni2 O4 90.36(6) . . ?
N2 Ni2 O4 93.69(6) . . ?
N5 Ni2 O4 174.86(6) . . ?
O2 Ni2 O4 87.80(6) . . ?
N8 Ni2 O1 166.98(6) . . ?
N2 Ni2 O1 100.38(6) . . ?
N5 Ni2 O1 87.92(6) . . ?
O2 Ni2 O1 61.96(6) . . ?
O4 Ni2 O1 87.09(6) . . ?
N4 Ni1 N7 90.57(6) . . ?
N4 Ni1 N1 86.80(7) . . ?
N7 Ni1 N1 91.06(7) . . ?
N4 Ni1 S5 170.56(5) . . ?
N7 Ni1 S5 84.97(5) . . ?
N1 Ni1 S5 101.57(5) . . ?
N4 Ni1 S1 98.59(5) . . ?
N7 Ni1 S1 169.87(5) . . ?
N1 Ni1 S1 85.17(5) . . ?
S5 Ni1 S1 86.585(19) . . ?
N4 Ni1 S3 81.96(5) . . ?
N7 Ni1 S3 101.68(5) . . ?
N1 Ni1 S3 163.04(5) . . ?
S5 Ni1 S3 90.784(19) . . ?
S1 Ni1 S3 83.998(19) . . ?
P1 S1 Ni1 100.18(3) . . ?
P3 S3 Ni1 95.44(3) . . ?
P5 S5 Ni1 96.35(3) . . ?
C9 P1 C1 108.36(9) . . ?
C9 P1 C3 108.65(10) . . ?
C1 P1 C3 108.19(9) . . ?
C9 P1 S1 111.57(7) . . ?
C1 P1 S1 107.02(7) . . ?
C3 P1 S1 112.90(7) . . ?
C2 P2 C21 100.97(10) . . ?
C2 P2 C15 102.30(10) . . ?
C21 P2 C15 105.36(10) . . ?
C2 P2 S2 117.03(7) . . ?
C21 P2 S2 114.29(8) . . ?
C15 P2 S2 115.07(8) . . ?
C35A P3 C27 106.8(12) . . ?
C27 P3 C29 112.8(4) . . ?
C27 P3 C35 109.5(9) . . ?
C29 P3 C35 105.1(7) . . ?
C35A P3 C29A 108.9(9) . . ?
C27 P3 C29A 107.9(6) . . ?
C35A P3 S3 109.6(10) . . ?
C27 P3 S3 106.23(7) . . ?
C29 P3 S3 111.3(6) . . ?
C35 P3 S3 111.9(8) . . ?
C29A P3 S3 117.0(8) . . ?
C28 P4 C41 105.67(10) . . ?
C28 P4 C47 105.38(10) . . ?
C41 P4 C47 104.72(10) . . ?
C28 P4 S4 112.70(7) . . ?
C41 P4 S4 113.89(8) . . ?
C47 P4 S4 113.65(8) . . ?
C53 P5 C61 107.64(9) . . ?
C53 P5 C55 108.27(9) . . ?
C61 P5 C55 110.45(9) . . ?
C53 P5 S5 106.14(7) . . ?
C61 P5 S5 110.30(7) . . ?
C55 P5 S5 113.76(7) . . ?
C54 P6 C67 106.86(10) . . ?
C54 P6 C73 103.98(9) . . ?
C67 P6 C73 105.50(10) . . ?
C54 P6 S6 112.85(7) . . ?
C67 P6 S6 114.10(8) . . ?
C73 P6 S6 112.74(8) . . ?
N10 O1 Ni2 91.10(11) . . ?
N10 O2 Ni2 91.70(11) . . ?
C86 O5 C83 109.8(3) . . ?
N2 N1 C1 107.23(16) . . ?
N2 N1 Ni1 122.63(12) . . ?
C1 N1 Ni1 127.42(13) . . ?
N3 N2 N1 110.87(16) . . ?
N3 N2 Ni2 113.71(13) . . ?
N1 N2 Ni2 123.85(13) . . ?
N2 N3 C2 107.65(17) . . ?
N5 N4 C27 108.08(16) . . ?
N5 N4 Ni1 124.34(13) . . ?
C27 N4 Ni1 127.52(13) . . ?
N6 N5 N4 111.01(16) . . ?
N6 N5 Ni2 123.69(13) . . ?
N4 N5 Ni2 123.74(13) . . ?
N5 N6 C28 106.83(17) . . ?
N8 N7 C53 107.25(16) . . ?
N8 N7 Ni1 127.53(12) . . ?
C53 N7 Ni1 125.12(13) . . ?
N9 N8 N7 111.19(15) . . ?
N9 N8 Ni2 125.06(13) . . ?
N7 N8 Ni2 121.06(12) . . ?
N8 N9 C54 106.83(16) . . ?
O3 N10 O1 122.57(18) . . ?
O3 N10 O2 122.21(18) . . ?
O1 N10 O2 115.22(16) . . ?
N1 C1 C2 106.78(17) . . ?
N1 C1 P1 115.30(15) . . ?
C2 C1 P1 137.85(16) . . ?
N3 C2 C1 107.47(17) . . ?
N3 C2 P2 114.21(15) . . ?
C1 C2 P2 136.76(16) . . ?
C4 C3 C8 119.8(2) . . ?
C4 C3 P1 119.14(17) . . ?
C8 C3 P1 121.02(16) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.3(2) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
C10 C9 C14 120.19(19) . . ?
C10 C9 P1 121.04(16) . . ?
C14 C9 P1 118.68(16) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C16 C15 C20 119.4(2) . . ?
C16 C15 P2 118.34(19) . . ?
C20 C15 P2 122.22(17) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 119.7(2) . . ?
C22 C21 P2 119.03(17) . . ?
C26 C21 P2 120.98(18) . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
N4 C27 C28 106.23(17) . . ?
N4 C27 P3 114.88(14) . . ?
C28 C27 P3 138.02(17) . . ?
N6 C28 C27 107.84(18) . . ?
N6 C28 P4 120.09(15) . . ?
C27 C28 P4 132.06(16) . . ?
C34 C29 C30 120.4(5) . . ?
C34 C29 P3 123.2(7) . . ?
C30 C29 P3 116.4(7) . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 120.2(6) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C40 119.2(6) . . ?
C36 C35 P3 121.6(8) . . ?
C40 C35 P3 119.1(8) . . ?
C37 C36 C35 119.4(7) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.6(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.9(7) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C34A C29A C30A 119.7(7) . . ?
C34A C29A P3 121.7(10) . . ?
C30A C29A P3 118.1(10) . . ?
C31A C30A C29A 121.1(8) . . ?
C31A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C32A C31A C30A 118.6(8) . . ?
C32A C31A H31A 120.7 . . ?
C30A C31A H31A 120.7 . . ?
C33A C32A C31A 121.1(8) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 120.6(8) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A C29A 119.0(8) . . ?
C33A C34A H34A 120.5 . . ?
C29A C34A H34A 120.5 . . ?
C36A C35A C40A 120.6(8) . . ?
C36A C35A P3 123.5(11) . . ?
C40A C35A P3 115.8(10) . . ?
C35A C36A C37A 119.9(9) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 119.0(9) . . ?
C38A C37A H37A 120.5 . . ?
C36A C37A H37A 120.5 . . ?
C37A C38A C39A 121.0(9) . . ?
C37A C38A H38A 119.5 . . ?
C39A C38A H38A 119.5 . . ?
C38A C39A C40A 120.9(9) . . ?
C38A C39A H39A 119.6 . . ?
C40A C39A H39A 119.6 . . ?
C39A C40A C35A 118.4(9) . . ?
C39A C40A H40A 120.8 . . ?
C35A C40A H40A 120.8 . . ?
C46 C41 C42 119.6(2) . . ?
C46 C41 P4 118.48(19) . . ?
C42 C41 P4 121.80(19) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 120.2(3) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C52 119.2(2) . . ?
C48 C47 P4 122.36(18) . . ?
C52 C47 P4 118.42(18) . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.1(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.3(2) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
N7 C53 C54 107.08(17) . . ?
N7 C53 P5 115.21(14) . . ?
C54 C53 P5 137.21(16) . . ?
N9 C54 C53 107.64(17) . . ?
N9 C54 P6 120.11(15) . . ?
C53 C54 P6 132.20(16) . . ?
C56 C55 C60 119.9(2) . . ?
C56 C55 P5 118.54(16) . . ?
C60 C55 P5 121.51(16) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.9(2) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.4(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 119.7(2) . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C62 C61 C66 120.49(19) . . ?
C62 C61 P5 122.16(16) . . ?
C66 C61 P5 117.16(16) . . ?
C63 C62 C61 119.2(2) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.5(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.7(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 119.8(2) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C72 C67 C68 119.9(2) . . ?
C72 C67 P6 121.69(18) . . ?
C68 C67 P6 118.29(19) . . ?
C69 C68 C67 119.8(3) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.2(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 119.7(2) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
C78 C73 C74 119.2(2) . . ?
C78 C73 P6 122.54(18) . . ?
C74 C73 P6 118.27(18) . . ?
C73 C74 C75 120.3(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 119.3(2) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 120.9(3) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 120.0(2) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C82 O4 C79 105.29(16) . . ?
C82 O4 Ni2 121.97(13) . . ?
C79 O4 Ni2 121.94(14) . . ?
O4 C79 C80 105.49(19) . . ?
O4 C79 H79A 110.6 . . ?
C80 C79 H79A 110.6 . . ?
O4 C79 H79B 110.6 . . ?
C80 C79 H79B 110.6 . . ?
H79A C79 H79B 108.8 . . ?
C79 C80 C81 105.0(2) . . ?
C79 C80 H80A 110.7 . . ?
C81 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
C81 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
C82 C81 C80 104.5(2) . . ?
C82 C81 H81A 110.8 . . ?
C80 C81 H81A 110.8 . . ?
C82 C81 H81B 110.8 . . ?
C80 C81 H81B 110.8 . . ?
H81A C81 H81B 108.9 . . ?
O4 C82 C81 105.35(19) . . ?
O4 C82 H82A 110.7 . . ?
C81 C82 H82A 110.7 . . ?
O4 C82 H82B 110.7 . . ?
C81 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
O5 C83 C84 106.7(3) . . ?
O5 C83 H83A 110.4 . . ?
C84 C83 H83A 110.4 . . ?
O5 C83 H83B 110.4 . . ?
C84 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C83 C84 C85 103.7(3) . . ?
C83 C84 H84A 111.0 . . ?
C85 C84 H84A 111.0 . . ?
C83 C84 H84B 111.0 . . ?
C85 C84 H84B 111.0 . . ?
H84A C84 H84B 109.0 . . ?
C86 C85 C84 103.0(3) . . ?
C86 C85 H85A 111.2 . . ?
C84 C85 H85A 111.2 . . ?
C86 C85 H85B 111.2 . . ?
C84 C85 H85B 111.2 . . ?
H85A C85 H85B 109.1 . . ?
O5 C86 C85 107.7(3) . . ?
O5 C86 H86A 110.2 . . ?
C85 C86 H86A 110.2 . . ?
O5 C86 H86B 110.2 . . ?
C85 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C87 O6 C90 108.9(10) . . ?
O6 C87 C88 107.4(8) . . ?
O6 C87 H87A 110.2 . . ?
C88 C87 H87A 110.2 . . ?
O6 C87 H87B 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
C89 C88 C87 106.4(6) . . ?
C89 C88 H88A 110.4 . . ?
C87 C88 H88A 110.4 . . ?
C89 C88 H88B 110.4 . . ?
C87 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?
C88 C89 C90 108.2(8) . . ?
C88 C89 H89A 110.1 . . ?
C90 C89 H89A 110.1 . . ?
C88 C89 H89B 110.1 . . ?
C90 C89 H89B 110.1 . . ?
H89A C89 H89B 108.4 . . ?
O6 C90 C89 105.8(8) . . ?
O6 C90 H90A 110.6 . . ?
C89 C90 H90A 110.6 . . ?
O6 C90 H90B 110.6 . . ?
C89 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
C90A O6A C87A 107.3(11) . . ?
O6A C87A C88A 106.8(10) . . ?
O6A C87A H87C 110.4 . . ?
C88A C87A H87C 110.4 . . ?
O6A C87A H87D 110.4 . . ?
C88A C87A H87D 110.4 . . ?
H87C C87A H87D 108.6 . . ?
C89A C88A C87A 108.2(8) . . ?
C89A C88A H88C 110.1 . . ?
C87A C88A H88C 110.1 . . ?
C89A C88A H88D 110.1 . . ?
C87A C88A H88D 110.1 . . ?
H88C C88A H88D 108.4 . . ?
C88A C89A C90A 108.1(9) . . ?
C88A C89A H89C 110.1 . . ?
C90A C89A H89C 110.1 . . ?
C88A C89A H89D 110.1 . . ?
C90A C89A H89D 110.1 . . ?
H89C C89A H89D 108.4 . . ?
O6A C90A C89A 106.5(12) . . ?
O6A C90A H90C 110.4 . . ?
C89A C90A H90C 110.4 . . ?
O6A C90A H90D 110.4 . . ?
C89A C90A H90D 110.4 . . ?
H90C C90A H90D 108.6 . . ?
C91 O7 C94 110.2(3) . . ?
O7 C91 C92 107.9(4) . . ?
O7 C91 H91A 110.1 . . ?
C92 C91 H91A 110.1 . . ?
O7 C91 H91B 110.1 . . ?
C92 C91 H91B 110.1 . . ?
H91A C91 H91B 108.4 . . ?
C93 C92 C91 100.8(4) . . ?
C93 C92 H92A 111.6 . . ?
C91 C92 H92A 111.6 . . ?
C93 C92 H92B 111.6 . . ?
C91 C92 H92B 111.6 . . ?
H92A C92 H92B 109.4 . . ?
C92 C93 C94 102.2(4) . . ?
C92 C93 H93A 111.3 . . ?
C94 C93 H93A 111.3 . . ?
C92 C93 H93B 111.3 . . ?
C94 C93 H93B 111.3 . . ?
H93A C93 H93B 109.2 . . ?
O7 C94 C93 104.8(4) . . ?
O7 C94 H94A 110.8 . . ?
C93 C94 H94A 110.8 . . ?
O7 C94 H94B 110.8 . . ?
C93 C94 H94B 110.8 . . ?
H94A C94 H94B 108.9 . . ?
C91A O7A C94A 102.8(11) . . ?
O7A C91A C92A 99.5(11) . . ?
O7A C91A H91C 111.9 . . ?
C92A C91A H91C 111.9 . . ?
O7A C91A H91D 111.9 . . ?
C92A C91A H91D 111.9 . . ?
H91C C91A H91D 109.6 . . ?
C93A C92A C91A 106.1(11) . . ?
C93A C92A H92C 110.5 . . ?
C91A C92A H92C 110.5 . . ?
C93A C92A H92D 110.5 . . ?
C91A C92A H92D 110.5 . . ?
H92C C92A H92D 108.7 . . ?
C92A C93A C94A 106.9(11) . . ?
C92A C93A H93C 110.3 . . ?
C94A C93A H93C 110.3 . . ?
C92A C93A H93D 110.3 . . ?
C94A C93A H93D 110.3 . . ?
H93C C93A H93D 108.6 . . ?
O7A C94A C93A 99.7(11) . . ?
O7A C94A H94C 111.8 . . ?
C93A C94A H94C 111.8 . . ?
O7A C94A H94D 111.8 . . ?
C93A C94A H94D 111.8 . . ?
H94C C94A H94D 109.6 . . ?
C94B O7B C91B 104.3(10) . . ?
O7B C91B C92B 106.9(11) . . ?
O7B C91B H91E 110.3 . . ?
C92B C91B H91E 110.3 . . ?
O7B C91B H91F 110.3 . . ?
C92B C91B H91F 110.3 . . ?
H91E C91B H91F 108.6 . . ?
C91B C92B C93B 97.9(11) . . ?
C91B C92B H92E 112.2 . . ?
C93B C92B H92E 112.2 . . ?
C91B C92B H92F 112.2 . . ?
C93B C92B H92F 112.2 . . ?
H92E C92B H92F 109.8 . . ?
C94B C93B C92B 106.8(11) . . ?
C94B C93B H93E 110.4 . . ?
C92B C93B H93E 110.4 . . ?
C94B C93B H93F 110.4 . . ?
C92B C93B H93F 110.4 . . ?
H93E C93B H93F 108.6 . . ?
O7B C94B C93B 106.4(11) . . ?
O7B C94B H94E 110.5 . . ?
C93B C94B H94E 110.5 . . ?
O7B C94B H94F 110.5 . . ?
C93B C94B H94F 110.5 . . ?
H94E C94B H94F 108.6 . . ?
C95 O8 C98 103.9(4) . . ?
O8 C95 C96 106.0(4) . . ?
O8 C95 H95A 110.5 . . ?
C96 C95 H95A 110.5 . . ?
O8 C95 H95B 110.5 . . ?
C96 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
C95 C96 C97 103.8(4) . . ?
C95 C96 H96A 111.0 . . ?
C97 C96 H96A 111.0 . . ?
C95 C96 H96B 111.0 . . ?
C97 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C98 C97 C96 104.7(4) . . ?
C98 C97 H97A 110.8 . . ?
C96 C97 H97A 110.8 . . ?
C98 C97 H97B 110.8 . . ?
C96 C97 H97B 110.8 . . ?
H97A C97 H97B 108.9 . . ?
O8 C98 C97 105.8(4) . . ?
O8 C98 H98A 110.6 . . ?
C97 C98 H98A 110.6 . . ?
O8 C98 H98B 110.6 . . ?
C97 C98 H98B 110.6 . . ?
H98A C98 H98B 108.7 . . ?
C98A O8A C95A 106.9(10) . . ?
O8A C95A C96A 104.9(10) . . ?
O8A C95A H95C 110.8 . . ?
C96A C95A H95C 110.8 . . ?
O8A C95A H95D 110.8 . . ?
C96A C95A H95D 110.8 . . ?
H95C C95A H95D 108.8 . . ?
C97A C96A C95A 104.6(10) . . ?
C97A C96A H96C 110.8 . . ?
C95A C96A H96C 110.8 . . ?
C97A C96A H96D 110.8 . . ?
C95A C96A H96D 110.8 . . ?
H96C C96A H96D 108.9 . . ?
C96A C97A C98A 105.5(10) . . ?
C96A C97A H97C 110.6 . . ?
C98A C97A H97C 110.6 . . ?
C96A C97A H97D 110.6 . . ?
C98A C97A H97D 110.6 . . ?
H97C C97A H97D 108.8 . . ?
O8A C98A C97A 106.3(10) . . ?
O8A C98A H98C 110.5 . . ?
C97A C98A H98C 110.5 . . ?
O8A C98A H98D 110.5 . . ?
C97A C98A H98D 110.5 . . ?
H98C C98A H98D 108.7 . . ?
C102 O9 C99 109.4(3) . . ?
O9 C99 C100 106.5(3) . . ?
O9 C99 H99A 110.4 . . ?
C100 C99 H99A 110.4 . . ?
O9 C99 H99B 110.4 . . ?
C100 C99 H99B 110.4 . . ?
H99A C99 H99B 108.6 . . ?
C99 C100 C101 102.0(3) . . ?
C99 C100 H10A 111.4 . . ?
C101 C100 H10A 111.4 . . ?
C99 C100 H10B 111.4 . . ?
C101 C100 H10B 111.4 . . ?
H10A C100 H10B 109.2 . . ?
C100 C101 C102 102.4(3) . . ?
C100 C101 H10C 111.3 . . ?
C102 C101 H10C 111.3 . . ?
C100 C101 H10D 111.3 . . ?
C102 C101 H10D 111.3 . . ?
H10C C101 H10D 109.2 . . ?
O9 C102 C101 106.8(4) . . ?
O9 C102 H10E 110.4 . . ?
C101 C102 H10E 110.4 . . ?
O9 C102 H10F 110.4 . . ?
C101 C102 H10F 110.4 . . ?
H10E C102 H10F 108.6 . . ?
C202 O9A C99A 110.8(11) . . ?
O9A C99A C200 105.4(9) . . ?
O9A C99A H99C 110.7 . . ?
C200 C99A H99C 110.7 . . ?
O9A C99A H99D 110.7 . . ?
C200 C99A H99D 110.7 . . ?
H99C C99A H99D 108.8 . . ?
C201 C200 C99A 105.1(11) . . ?
C201 C200 H20A 110.7 . . ?
C99A C200 H20A 110.7 . . ?
C201 C200 H20B 110.7 . . ?
C99A C200 H20B 110.7 . . ?
H20A C200 H20B 108.8 . . ?
C200 C201 C202 103.8(13) . . ?
C200 C201 H20C 111.0 . . ?
C202 C201 H20C 111.0 . . ?
C200 C201 H20D 111.0 . . ?
C202 C201 H20D 111.0 . . ?
H20C C201 H20D 109.0 . . ?
O9A C202 C201 106.3(12) . . ?
O9A C202 H20E 110.5 . . ?
C201 C202 H20E 110.5 . . ?
O9A C202 H20F 110.5 . . ?
C201 C202 H20F 110.5 . . ?
H20E C202 H20F 108.7 . . ?
C106 O10 C103 107.2(8) . . ?
C104 C103 O10 106.7(7) . . ?
C104 C103 H10G 110.4 . . ?
O10 C103 H10G 110.4 . . ?
C104 C103 H10H 110.4 . . ?
O10 C103 H10H 110.4 . . ?
H10G C103 H10H 108.6 . . ?
C103 C104 C105 106.2(8) . . ?
C103 C104 H10I 110.5 . . ?
C105 C104 H10I 110.5 . . ?
C103 C104 H10J 110.5 . . ?
C105 C104 H10J 110.5 . . ?
H10I C104 H10J 108.7 . . ?
C104 C105 C106 104.2(8) . . ?
C104 C105 H10K 110.9 . . ?
C106 C105 H10K 110.9 . . ?
C104 C105 H10L 110.9 . . ?
C106 C105 H10L 110.9 . . ?
H10K C105 H10L 108.9 . . ?
O10 C106 C105 108.7(8) . . ?
O10 C106 H10M 109.9 . . ?
C105 C106 H10M 109.9 . . ?
O10 C106 H10N 109.9 . . ?
C105 C106 H10N 109.9 . . ?
H10M C106 H10N 108.3 . . ?
C206 O10A C203 96.9(10) . . ?
O10A C203 C204 99.4(7) . . ?
O10A C203 H20G 111.9 . . ?
C204 C203 H20G 111.9 . . ?
O10A C203 H20H 111.9 . . ?
C204 C203 H20H 111.9 . . ?
H20G C203 H20H 109.6 . . ?
C205 C204 C203 105.1(8) . . ?
C205 C204 H20I 110.7 . . ?
C203 C204 H20I 110.7 . . ?
C205 C204 H20J 110.7 . . ?
C203 C204 H20J 110.7 . . ?
H20I C204 H20J 108.8 . . ?
C204 C205 C206 102.8(8) . . ?
C204 C205 H20K 111.2 . . ?
C206 C205 H20K 111.2 . . ?
C204 C205 H20L 111.2 . . ?
C206 C205 H20L 111.2 . . ?
H20K C205 H20L 109.1 . . ?
O10A C206 C205 101.7(10) . . ?
O10A C206 H20M 111.4 . . ?
C205 C206 H20M 111.4 . . ?
O10A C206 H20N 111.4 . . ?
C205 C206 H20N 111.4 . . ?
H20M C206 H20N 109.3 . . ?
C306 O10B C303 103.9(12) . . ?
O10B C303 C304 103.3(12) . . ?
O10B C303 H30B 111.1 . . ?
C304 C303 H30B 111.1 . . ?
O10B C303 H30C 111.1 . . ?
C304 C303 H30C 111.1 . . ?
H30B C303 H30C 109.1 . . ?
C305 C304 C303 106.9(12) . . ?
C305 C304 H30D 110.3 . . ?
C303 C304 H30D 110.3 . . ?
C305 C304 H30E 110.3 . . ?
C303 C304 H30E 110.3 . . ?
H30D C304 H30E 108.6 . . ?
C304 C305 C306 103.3(11) . . ?
C304 C305 H30F 111.1 . . ?
C306 C305 H30F 111.1 . . ?
C304 C305 H30G 111.1 . . ?
C306 C305 H30G 111.1 . . ?
H30F C305 H30G 109.1 . . ?
O10B C306 C305 107.5(11) . . ?
O10B C306 H30H 110.2 . . ?
C305 C306 H30H 110.2 . . ?
O10B C306 H30I 110.2 . . ?
C305 C306 H30I 110.2 . . ?
H30H C306 H30I 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.6(2) . . . . ?
Ni1 N1 N2 N3 163.15(13) . . . . ?
C1 N1 N2 Ni2 -140.13(14) . . . . ?
Ni1 N1 N2 Ni2 22.4(2) . . . . ?
N1 N2 N3 C2 -0.6(2) . . . . ?
Ni2 N2 N3 C2 144.35(14) . . . . ?
C27 N4 N5 N6 0.7(2) . . . . ?
Ni1 N4 N5 N6 -176.38(13) . . . . ?
C27 N4 N5 Ni2 -165.42(13) . . . . ?
Ni1 N4 N5 Ni2 17.4(2) . . . . ?
N4 N5 N6 C28 -0.2(2) . . . . ?
Ni2 N5 N6 C28 165.99(14) . . . . ?
C53 N7 N8 N9 0.3(2) . . . . ?
Ni1 N7 N8 N9 176.92(13) . . . . ?
C53 N7 N8 Ni2 -162.01(13) . . . . ?
Ni1 N7 N8 Ni2 14.6(2) . . . . ?
N7 N8 N9 C54 0.0(2) . . . . ?
Ni2 N8 N9 C54 161.48(14) . . . . ?
Ni2 O1 N10 O3 178.4(2) . . . . ?
Ni2 O1 N10 O2 -1.63(18) . . . . ?
Ni2 O2 N10 O3 -178.3(2) . . . . ?
Ni2 O2 N10 O1 1.64(18) . . . . ?
N2 N1 C1 C2 -0.3(2) . . . . ?
Ni1 N1 C1 C2 -161.81(14) . . . . ?
N2 N1 C1 P1 177.22(13) . . . . ?
Ni1 N1 C1 P1 15.8(2) . . . . ?
C9 P1 C1 N1 -144.33(15) . . . . ?
C3 P1 C1 N1 98.05(16) . . . . ?
S1 P1 C1 N1 -23.88(16) . . . . ?
C9 P1 C1 C2 32.2(3) . . . . ?
C3 P1 C1 C2 -85.4(2) . . . . ?
S1 P1 C1 C2 152.6(2) . . . . ?
N2 N3 C2 C1 0.4(2) . . . . ?
N2 N3 C2 P2 -167.87(13) . . . . ?
N1 C1 C2 N3 0.0(2) . . . . ?
P1 C1 C2 N3 -176.73(18) . . . . ?
N1 C1 C2 P2 164.23(18) . . . . ?
P1 C1 C2 P2 -12.5(4) . . . . ?
C21 P2 C2 N3 -26.22(18) . . . . ?
C15 P2 C2 N3 82.34(17) . . . . ?
S2 P2 C2 N3 -150.92(13) . . . . ?
C21 P2 C2 C1 170.3(2) . . . . ?
C15 P2 C2 C1 -81.1(2) . . . . ?
S2 P2 C2 C1 45.6(3) . . . . ?
C9 P1 C3 C4 109.91(18) . . . . ?
C1 P1 C3 C4 -132.66(17) . . . . ?
S1 P1 C3 C4 -14.41(19) . . . . ?
C9 P1 C3 C8 -70.42(19) . . . . ?
C1 P1 C3 C8 47.02(19) . . . . ?
S1 P1 C3 C8 165.26(15) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
P1 C3 C4 C5 -179.73(18) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C3 -0.9(4) . . . . ?
C4 C3 C8 C7 0.3(3) . . . . ?
P1 C3 C8 C7 -179.40(17) . . . . ?
C1 P1 C9 C10 -131.08(18) . . . . ?
C3 P1 C9 C10 -13.8(2) . . . . ?
S1 P1 C9 C10 111.34(18) . . . . ?
C1 P1 C9 C14 52.4(2) . . . . ?
C3 P1 C9 C14 169.70(17) . . . . ?
S1 P1 C9 C14 -65.20(18) . . . . ?
C14 C9 C10 C11 -2.5(3) . . . . ?
P1 C9 C10 C11 -178.98(19) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C10 C9 C14 C13 2.9(3) . . . . ?
P1 C9 C14 C13 179.47(18) . . . . ?
C2 P2 C15 C16 161.07(18) . . . . ?
C21 P2 C15 C16 -93.74(19) . . . . ?
S2 P2 C15 C16 33.1(2) . . . . ?
C2 P2 C15 C20 -21.0(2) . . . . ?
C21 P2 C15 C20 84.2(2) . . . . ?
S2 P2 C15 C20 -148.95(16) . . . . ?
C20 C15 C16 C17 0.4(4) . . . . ?
P2 C15 C16 C17 178.38(19) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
P2 C15 C20 C19 -179.03(18) . . . . ?
C2 P2 C21 C22 -88.40(19) . . . . ?
C15 P2 C21 C22 165.44(18) . . . . ?
S2 P2 C21 C22 38.1(2) . . . . ?
C2 P2 C21 C26 85.70(19) . . . . ?
C15 P2 C21 C26 -20.5(2) . . . . ?
S2 P2 C21 C26 -147.76(16) . . . . ?
C26 C21 C22 C23 -2.6(3) . . . . ?
P2 C21 C22 C23 171.59(19) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 1.3(4) . . . . ?
C23 C24 C25 C26 -2.5(4) . . . . ?
C24 C25 C26 C21 1.1(4) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
P2 C21 C26 C25 -172.62(18) . . . . ?
N5 N4 C27 C28 -1.0(2) . . . . ?
Ni1 N4 C27 C28 176.04(13) . . . . ?
N5 N4 C27 P3 170.31(13) . . . . ?
Ni1 N4 C27 P3 -12.7(2) . . . . ?
C35A P3 C27 N4 -136.2(8) . . . . ?
C29 P3 C27 N4 103.0(7) . . . . ?
C35 P3 C27 N4 -140.3(6) . . . . ?
C29A P3 C27 N4 107.0(10) . . . . ?
S3 P3 C27 N4 -19.23(16) . . . . ?
C35A P3 C27 C28 31.3(8) . . . . ?
C29 P3 C27 C28 -89.6(8) . . . . ?
C35 P3 C27 C28 27.1(6) . . . . ?
C29A P3 C27 C28 -85.6(10) . . . . ?
S3 P3 C27 C28 148.2(2) . . . . ?
N5 N6 C28 C27 -0.4(2) . . . . ?
N5 N6 C28 P4 178.74(14) . . . . ?
N4 C27 C28 N6 0.9(2) . . . . ?
P3 C27 C28 N6 -167.27(18) . . . . ?
N4 C27 C28 P4 -178.16(16) . . . . ?
P3 C27 C28 P4 13.7(4) . . . . ?
C41 P4 C28 N6 93.81(18) . . . . ?
C47 P4 C28 N6 -16.7(2) . . . . ?
S4 P4 C28 N6 -141.20(15) . . . . ?
C41 P4 C28 C27 -87.2(2) . . . . ?
C47 P4 C28 C27 162.2(2) . . . . ?
S4 P4 C28 C27 37.7(2) . . . . ?
C27 P3 C29 C34 11.2(17) . . . . ?
C35 P3 C29 C34 -108.1(17) . . . . ?
S3 P3 C29 C34 130.5(13) . . . . ?
C27 P3 C29 C30 -168.6(11) . . . . ?
C35 P3 C29 C30 72.0(17) . . . . ?
S3 P3 C29 C30 -49.3(15) . . . . ?
C34 C29 C30 C31 -1(2) . . . . ?
P3 C29 C30 C31 178.5(12) . . . . ?
C29 C30 C31 C32 0.2(18) . . . . ?
C30 C31 C32 C33 0.4(13) . . . . ?
C31 C32 C33 C34 0.1(12) . . . . ?
C30 C29 C34 C33 2(2) . . . . ?
P3 C29 C34 C33 -178.0(12) . . . . ?
C32 C33 C34 C29 -1.2(15) . . . . ?
C27 P3 C35 C36 -108.8(17) . . . . ?
C29 P3 C35 C36 13(2) . . . . ?
S3 P3 C35 C36 133.6(16) . . . . ?
C27 P3 C35 C40 73.3(18) . . . . ?
C29 P3 C35 C40 -165.2(16) . . . . ?
S3 P3 C35 C40 -44.2(19) . . . . ?
C40 C35 C36 C37 -1(2) . . . . ?
P3 C35 C36 C37 -179.0(15) . . . . ?
C35 C36 C37 C38 0.3(18) . . . . ?
C36 C37 C38 C39 0.5(13) . . . . ?
C37 C38 C39 C40 -0.4(12) . . . . ?
C38 C39 C40 C35 -0.6(17) . . . . ?
C36 C35 C40 C39 1(2) . . . . ?
P3 C35 C40 C39 179.3(14) . . . . ?
C35A P3 C29A C34A -110(2) . . . . ?
C27 P3 C29A C34A 6(2) . . . . ?
S3 P3 C29A C34A 125.6(16) . . . . ?
C35A P3 C29A C30A 79(2) . . . . ?
C27 P3 C29A C30A -165.8(17) . . . . ?
S3 P3 C29A C30A -46(2) . . . . ?
C34A C29A C30A C31A 3(3) . . . . ?
P3 C29A C30A C31A 174.7(17) . . . . ?
C29A C30A C31A C32A 0(3) . . . . ?
C30A C31A C32A C33A -1.4(19) . . . . ?
C31A C32A C33A C34A 1.0(17) . . . . ?
C32A C33A C34A C29A 1(2) . . . . ?
C30A C29A C34A C33A -3(3) . . . . ?
P3 C29A C34A C33A -174.8(16) . . . . ?
C27 P3 C35A C36A -112(2) . . . . ?
C29A P3 C35A C36A 4(3) . . . . ?
S3 P3 C35A C36A 133(2) . . . . ?
C27 P3 C35A C40A 70(2) . . . . ?
C29A P3 C35A C40A -173.7(19) . . . . ?
S3 P3 C35A C40A -45(2) . . . . ?
C40A C35A C36A C37A 3(3) . . . . ?
P3 C35A C36A C37A -175(2) . . . . ?
C35A C36A C37A C38A -4(2) . . . . ?
C36A C37A C38A C39A 1.2(18) . . . . ?
C37A C38A C39A C40A 2.0(18) . . . . ?
C38A C39A C40A C35A -3(2) . . . . ?
C36A C35A C40A C39A 0(3) . . . . ?
P3 C35A C40A C39A 178.2(18) . . . . ?
C28 P4 C41 C46 152.30(18) . . . . ?
C47 P4 C41 C46 -96.7(2) . . . . ?
S4 P4 C41 C46 28.1(2) . . . . ?
C28 P4 C41 C42 -32.4(2) . . . . ?
C47 P4 C41 C42 78.6(2) . . . . ?
S4 P4 C41 C42 -156.66(17) . . . . ?
C46 C41 C42 C43 0.9(4) . . . . ?
P4 C41 C42 C43 -174.3(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C42 C41 C46 C45 -1.2(4) . . . . ?
P4 C41 C46 C45 174.2(2) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C28 P4 C47 C48 66.5(2) . . . . ?
C41 P4 C47 C48 -44.7(2) . . . . ?
S4 P4 C47 C48 -169.59(18) . . . . ?
C28 P4 C47 C52 -115.3(2) . . . . ?
C41 P4 C47 C52 133.5(2) . . . . ?
S4 P4 C47 C52 8.6(2) . . . . ?
C52 C47 C48 C49 -1.8(4) . . . . ?
P4 C47 C48 C49 176.4(2) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C49 C50 C51 C52 -1.6(4) . . . . ?
C48 C47 C52 C51 1.6(4) . . . . ?
P4 C47 C52 C51 -176.7(2) . . . . ?
C50 C51 C52 C47 0.1(4) . . . . ?
N8 N7 C53 C54 -0.5(2) . . . . ?
Ni1 N7 C53 C54 -177.21(13) . . . . ?
N8 N7 C53 P5 172.87(13) . . . . ?
Ni1 N7 C53 P5 -3.9(2) . . . . ?
C61 P5 C53 N7 -141.17(15) . . . . ?
C55 P5 C53 N7 99.43(16) . . . . ?
S5 P5 C53 N7 -23.07(17) . . . . ?
C61 P5 C53 C54 29.5(3) . . . . ?
C55 P5 C53 C54 -89.9(2) . . . . ?
S5 P5 C53 C54 147.6(2) . . . . ?
N8 N9 C54 C53 -0.3(2) . . . . ?
N8 N9 C54 P6 177.34(14) . . . . ?
N7 C53 C54 N9 0.5(2) . . . . ?
P5 C53 C54 N9 -170.63(18) . . . . ?
N7 C53 C54 P6 -176.76(16) . . . . ?
P5 C53 C54 P6 12.1(4) . . . . ?
C67 P6 C54 N9 92.63(18) . . . . ?
C73 P6 C54 N9 -18.7(2) . . . . ?
S6 P6 C54 N9 -141.16(15) . . . . ?
C67 P6 C54 C53 -90.4(2) . . . . ?
C73 P6 C54 C53 158.3(2) . . . . ?
S6 P6 C54 C53 35.8(2) . . . . ?
C53 P5 C55 C56 -165.38(16) . . . . ?
C61 P5 C55 C56 77.00(18) . . . . ?
S5 P5 C55 C56 -47.65(18) . . . . ?
C53 P5 C55 C60 12.6(2) . . . . ?
C61 P5 C55 C60 -105.01(18) . . . . ?
S5 P5 C55 C60 130.34(16) . . . . ?
C60 C55 C56 C57 1.8(3) . . . . ?
P5 C55 C56 C57 179.78(18) . . . . ?
C55 C56 C57 C58 -1.7(3) . . . . ?
C56 C57 C58 C59 0.5(4) . . . . ?
C57 C58 C59 C60 0.5(4) . . . . ?
C58 C59 C60 C55 -0.4(3) . . . . ?
C56 C55 C60 C59 -0.7(3) . . . . ?
P5 C55 C60 C59 -178.66(17) . . . . ?
C53 P5 C61 C62 -126.95(17) . . . . ?
C55 P5 C61 C62 -8.9(2) . . . . ?
S5 P5 C61 C62 117.66(16) . . . . ?
C53 P5 C61 C66 58.04(18) . . . . ?
C55 P5 C61 C66 176.05(15) . . . . ?
S5 P5 C61 C66 -57.34(17) . . . . ?
C66 C61 C62 C63 0.0(3) . . . . ?
P5 C61 C62 C63 -174.81(16) . . . . ?
C61 C62 C63 C64 -1.5(3) . . . . ?
C62 C63 C64 C65 1.3(3) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C64 C65 C66 C61 -1.7(3) . . . . ?
C62 C61 C66 C65 1.5(3) . . . . ?
P5 C61 C66 C65 176.62(16) . . . . ?
C54 P6 C67 C72 -33.3(2) . . . . ?
C73 P6 C67 C72 76.9(2) . . . . ?
S6 P6 C67 C72 -158.79(17) . . . . ?
C54 P6 C67 C68 150.27(17) . . . . ?
C73 P6 C67 C68 -99.48(19) . . . . ?
S6 P6 C67 C68 24.8(2) . . . . ?
C72 C67 C68 C69 -1.8(3) . . . . ?
P6 C67 C68 C69 174.71(18) . . . . ?
C67 C68 C69 C70 0.9(4) . . . . ?
C68 C69 C70 C71 0.2(4) . . . . ?
C69 C70 C71 C72 -0.4(4) . . . . ?
C70 C71 C72 C67 -0.5(4) . . . . ?
C68 C67 C72 C71 1.6(4) . . . . ?
P6 C67 C72 C71 -174.8(2) . . . . ?
C54 P6 C73 C78 82.8(2) . . . . ?
C67 P6 C73 C78 -29.5(2) . . . . ?
S6 P6 C73 C78 -154.64(19) . . . . ?
C54 P6 C73 C74 -99.0(2) . . . . ?
C67 P6 C73 C74 148.74(19) . . . . ?
S6 P6 C73 C74 23.6(2) . . . . ?
C78 C73 C74 C75 0.5(4) . . . . ?
P6 C73 C74 C75 -177.8(2) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C74 C75 C76 C77 -1.0(5) . . . . ?
C75 C76 C77 C78 1.0(5) . . . . ?
C74 C73 C78 C77 -0.5(4) . . . . ?
P6 C73 C78 C77 177.7(2) . . . . ?
C76 C77 C78 C73 -0.3(5) . . . . ?
C82 O4 C79 C80 -36.6(3) . . . . ?
Ni2 O4 C79 C80 108.3(2) . . . . ?
O4 C79 C80 C81 20.8(3) . . . . ?
C79 C80 C81 C82 1.7(3) . . . . ?
C79 O4 C82 C81 37.7(3) . . . . ?
Ni2 O4 C82 C81 -107.10(19) . . . . ?
C80 C81 C82 O4 -23.7(3) . . . . ?
C86 O5 C83 C84 19.5(4) . . . . ?
O5 C83 C84 C85 -29.5(4) . . . . ?
C83 C84 C85 C86 27.9(4) . . . . ?
C83 O5 C86 C85 -1.0(4) . . . . ?
C84 C85 C86 O5 -17.0(4) . . . . ?
C90 O6 C87 C88 -2(3) . . . . ?
O6 C87 C88 C89 -9.4(17) . . . . ?
C87 C88 C89 C90 16.8(17) . . . . ?
C87 O6 C90 C89 12(3) . . . . ?
C88 C89 C90 O6 -18(3) . . . . ?
C90A O6A C87A C88A -18(3) . . . . ?
O6A C87A C88A C89A 13(2) . . . . ?
C87A C88A C89A C90A -3(2) . . . . ?
C87A O6A C90A C89A 16(4) . . . . ?
C88A C89A C90A O6A -8(3) . . . . ?
C94 O7 C91 C92 -8.9(6) . . . . ?
O7 C91 C92 C93 29.2(6) . . . . ?
C91 C92 C93 C94 -36.3(5) . . . . ?
C91 O7 C94 C93 -14.9(6) . . . . ?
C92 C93 C94 O7 32.8(5) . . . . ?
C94A O7A C91A C92A 49.3(17) . . . . ?
O7A C91A C92A C93A -34.2(17) . . . . ?
C91A C92A C93A C94A 6.7(19) . . . . ?
C91A O7A C94A C93A -44.9(17) . . . . ?
C92A C93A C94A O7A 22.8(18) . . . . ?
C94B O7B C91B C92B -41(2) . . . . ?
O7B C91B C92B C93B 41(2) . . . . ?
C91B C92B C93B C94B -27(2) . . . . ?
C91B O7B C94B C93B 21(2) . . . . ?
C92B C93B C94B O7B 4(3) . . . . ?
C98 O8 C95 C96 40.0(6) . . . . ?
O8 C95 C96 C97 -26.8(7) . . . . ?
C95 C96 C97 C98 3.8(7) . . . . ?
C95 O8 C98 C97 -37.2(6) . . . . ?
C96 C97 C98 O8 19.9(7) . . . . ?
C98A O8A C95A C96A 34.5(19) . . . . ?
O8A C95A C96A C97A -22(2) . . . . ?
C95A C96A C97A C98A 2(2) . . . . ?
C95A O8A C98A C97A -33.2(19) . . . . ?
C96A C97A C98A O8A 18(2) . . . . ?
C102 O9 C99 C100 14.7(6) . . . . ?
O9 C99 C100 C101 -31.3(4) . . . . ?
C99 C100 C101 C102 35.0(6) . . . . ?
C99 O9 C102 C101 8.3(7) . . . . ?
C100 C101 C102 O9 -27.5(7) . . . . ?
C202 O9A C99A C200 -11(3) . . . . ?
O9A C99A C200 C201 25(2) . . . . ?
C99A C200 C201 C202 -29(3) . . . . ?
C99A O9A C202 C201 -8(4) . . . . ?
C200 C201 C202 O9A 23(4) . . . . ?
C106 O10 C103 C104 -18.2(15) . . . . ?
O10 C103 C104 C105 26.7(13) . . . . ?
C103 C104 C105 C106 -24.4(15) . . . . ?
C103 O10 C106 C105 2.7(18) . . . . ?
C104 C105 C106 O10 13.4(18) . . . . ?
C206 O10A C203 C204 -54.5(13) . . . . ?
O10A C203 C204 C205 34.2(13) . . . . ?
C203 C204 C205 C206 -1.4(16) . . . . ?
C203 O10A C206 C205 54.5(15) . . . . ?
C204 C205 C206 O10A -33.4(17) . . . . ?
C306 O10B C303 C304 -39(2) . . . . ?
O10B C303 C304 C305 33(2) . . . . ?
C303 C304 C305 C306 -14(2) . . . . ?
C303 O10B C306 C305 31(2) . . . . ?
C304 C305 C306 O10B -10(2) . . . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp5
_database_code_depnum_ccdc_archive 'CCDC 1892075'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C172 H152 K2 N18 Ni2 O4 P12 S12, 1.784(C4 H8 O), 0.216(C H2 Cl2)'
_chemical_formula_sum            
'C179.35 H166.70 Cl0.43 K2 N18 Ni2 O5.78 P12 S12'
_chemical_formula_weight         3633.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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                   15.9889(6)
_cell_length_b                   16.2392(6)
_cell_length_c                   20.4481(7)
_cell_angle_alpha                67.523(1)
_cell_angle_beta                 89.428(1)
_cell_angle_gamma                62.557(1)
_cell_volume                     4263.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.74

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            117974
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         26.764
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18120
_reflns_number_gt                15974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+7.2947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18120
_refine_ls_number_parameters     1783
_refine_ls_number_restraints     5035
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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
S2 S 0.22012(5) 0.91618(5) 0.14146(4) 0.02891(15) Uani 1 1 d . . . . .
S5 S 0.77987(4) 0.30984(5) 0.35858(3) 0.02014(12) Uani 1 1 d . . . . .
S6 S 1.00253(4) 0.46250(5) 0.14983(4) 0.02605(14) Uani 1 1 d . . . . .
Ni1 Ni 0.61620(2) 0.43520(2) 0.27882(2) 0.01647(7) Uani 1 1 d D . . . .
K1 K 0.54474(4) 0.48669(5) 0.08066(3) 0.02789(13) Uani 1 1 d D . . . .
P2 P 0.21864(4) 0.78750(5) 0.17006(4) 0.02148(14) Uani 1 1 d D . . . .
P6 P 0.87626(4) 0.57734(5) 0.13857(3) 0.01719(12) Uani 1 1 d . . . . .
N1 N 0.48136(14) 0.54741(16) 0.22091(11) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.43008(14) 0.53547(16) 0.17753(11) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.34022(15) 0.61388(17) 0.15533(12) 0.0234(5) Uani 1 1 d . . . . .
N7 N 0.68458(14) 0.48909(15) 0.20355(11) 0.0168(4) Uani 1 1 d . . . . .
N8 N 0.63752(14) 0.56889(16) 0.13939(11) 0.0189(4) Uani 1 1 d . . . . .
N9 N 0.69608(15) 0.60390(16) 0.10945(11) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.42373(17) 0.63618(19) 0.22656(13) 0.0193(5) Uani 1 1 d D . . . .
C2 C 0.33357(17) 0.67757(19) 0.18483(13) 0.0204(5) Uani 1 1 d . . . . .
S1 S 0.6064(5) 0.5514(4) 0.3337(4) 0.0220(6) Uani 0.755(7) 1 d D U P A 1
P1 P 0.4746(3) 0.6682(3) 0.28503(18) 0.0196(5) Uani 0.755(7) 1 d D U P A 1
C3 C 0.4796(4) 0.7830(4) 0.2304(3) 0.0261(10) Uani 0.755(7) 1 d D U P A 1
C4 C 0.4984(4) 0.7968(4) 0.1618(3) 0.0298(10) Uani 0.755(7) 1 d D U P A 1
H4 H 0.503543 0.749286 0.143528 0.036 Uiso 0.755(7) 1 calc R U P A 1
C5 C 0.5097(4) 0.8803(4) 0.1197(3) 0.0401(12) Uani 0.755(7) 1 d D U P A 1
H5 H 0.522012 0.890157 0.072561 0.048 Uiso 0.755(7) 1 calc R U P A 1
C6 C 0.5028(4) 0.9487(4) 0.1470(3) 0.0442(12) Uani 0.755(7) 1 d D U P A 1
H6 H 0.509773 1.006006 0.117972 0.053 Uiso 0.755(7) 1 calc R U P A 1
C7 C 0.4860(4) 0.9348(3) 0.2151(3) 0.0445(12) Uani 0.755(7) 1 d D U P A 1
H7 H 0.482231 0.981970 0.233245 0.053 Uiso 0.755(7) 1 calc R U P A 1
C8 C 0.4744(4) 0.8518(3) 0.2579(3) 0.0352(10) Uani 0.755(7) 1 d D U P A 1
H8 H 0.463055 0.841916 0.305291 0.042 Uiso 0.755(7) 1 calc R U P A 1
C9 C 0.3999(5) 0.6930(4) 0.3504(3) 0.0263(11) Uani 0.755(7) 1 d D U P A 1
C10 C 0.3248(3) 0.7908(4) 0.3366(3) 0.0345(11) Uani 0.755(7) 1 d D U P A 1
H10 H 0.310926 0.847377 0.291959 0.041 Uiso 0.755(7) 1 calc R U P A 1
C11 C 0.2709(3) 0.8044(4) 0.3888(3) 0.0410(11) Uani 0.755(7) 1 d D U P A 1
H11 H 0.220364 0.870881 0.380012 0.049 Uiso 0.755(7) 1 calc R U P A 1
C12 C 0.2898(4) 0.7225(5) 0.4532(3) 0.0405(12) Uani 0.755(7) 1 d D U P A 1
H12 H 0.252877 0.732823 0.488913 0.049 Uiso 0.755(7) 1 calc R U P A 1
C13 C 0.3622(4) 0.6258(5) 0.4659(3) 0.0402(12) Uani 0.755(7) 1 d D U P A 1
H13 H 0.373936 0.568916 0.509807 0.048 Uiso 0.755(7) 1 calc R U P A 1
C14 C 0.4181(4) 0.6111(4) 0.4148(3) 0.0321(11) Uani 0.755(7) 1 d D U P A 1
H14 H 0.468992 0.544529 0.424223 0.038 Uiso 0.755(7) 1 calc R U P A 1
S1A S 0.6089(16) 0.5546(13) 0.3296(14) 0.0220(6) Uani 0.245(7) 1 d D U P A 2
P1A P 0.4802(9) 0.6737(10) 0.2745(6) 0.0274(19) Uani 0.245(7) 1 d D U P A 2
C3A C 0.4885(15) 0.7809(12) 0.2114(9) 0.028(2) Uani 0.245(7) 1 d D U P A 2
C4A C 0.4824(13) 0.8023(12) 0.1389(8) 0.033(3) Uani 0.245(7) 1 d D U P A 2
H4A H 0.465329 0.765767 0.119964 0.039 Uiso 0.245(7) 1 calc R U P A 2
C5A C 0.5016(14) 0.8783(13) 0.0941(9) 0.043(3) Uani 0.245(7) 1 d D U P A 2
H5A H 0.498565 0.893149 0.044205 0.051 Uiso 0.245(7) 1 calc R U P A 2
C6A C 0.5250(13) 0.9323(13) 0.1214(9) 0.046(3) Uani 0.245(7) 1 d D U P A 2
H6A H 0.538094 0.983962 0.090375 0.055 Uiso 0.245(7) 1 calc R U P A 2
C7A C 0.5293(12) 0.9117(11) 0.1932(8) 0.044(2) Uani 0.245(7) 1 d D U P A 2
H7A H 0.544829 0.949627 0.211546 0.053 Uiso 0.245(7) 1 calc R U P A 2
C8A C 0.5111(11) 0.8351(10) 0.2397(8) 0.037(2) Uani 0.245(7) 1 d D U P A 2
H8A H 0.514095 0.820567 0.289504 0.045 Uiso 0.245(7) 1 calc R U P A 2
C9A C 0.4016(16) 0.7089(12) 0.3338(10) 0.029(2) Uani 0.245(7) 1 d D U P A 2
C10A C 0.3499(10) 0.8103(11) 0.3245(8) 0.033(2) Uani 0.245(7) 1 d D U P A 2
H10A H 0.348791 0.863954 0.282933 0.040 Uiso 0.245(7) 1 calc R U P A 2
C11A C 0.3004(11) 0.8315(11) 0.3766(7) 0.040(2) Uani 0.245(7) 1 d D U P A 2
H11A H 0.268645 0.899717 0.372511 0.047 Uiso 0.245(7) 1 calc R U P A 2
C12A C 0.2962(13) 0.7557(12) 0.4344(10) 0.036(3) Uani 0.245(7) 1 d D U P A 2
H12A H 0.259247 0.772486 0.468606 0.044 Uiso 0.245(7) 1 calc R U P A 2
C13A C 0.3449(13) 0.6556(12) 0.4434(9) 0.037(3) Uani 0.245(7) 1 d D U P A 2
H13A H 0.343993 0.602995 0.484708 0.044 Uiso 0.245(7) 1 calc R U P A 2
C14A C 0.3962(11) 0.6316(13) 0.3907(8) 0.030(2) Uani 0.245(7) 1 d D U P A 2
H14A H 0.426516 0.563755 0.394289 0.036 Uiso 0.245(7) 1 calc R U P A 2
C15 C 0.1390(5) 0.7890(7) 0.1058(2) 0.0244(10) Uani 0.776(5) 1 d D U P B 1
C16 C 0.0949(4) 0.8718(4) 0.0400(3) 0.0506(12) Uani 0.776(5) 1 d D U P B 1
H16 H 0.108606 0.926321 0.027077 0.061 Uiso 0.776(5) 1 calc R U P B 1
C17 C 0.0296(5) 0.8766(4) -0.0086(3) 0.0621(14) Uani 0.776(5) 1 d D U P B 1
H17 H 0.000336 0.933805 -0.054410 0.075 Uiso 0.776(5) 1 calc R U P B 1
C18 C 0.0079(4) 0.8005(4) 0.0093(3) 0.0413(12) Uani 0.776(5) 1 d D U P B 1
H18 H -0.038253 0.805551 -0.023060 0.050 Uiso 0.776(5) 1 calc R U P B 1
C19 C 0.0527(3) 0.7159(4) 0.0743(2) 0.0355(9) Uani 0.776(5) 1 d D U P B 1
H19 H 0.039548 0.661078 0.086024 0.043 Uiso 0.776(5) 1 calc R U P B 1
C20 C 0.1172(3) 0.7103(4) 0.1229(2) 0.0319(9) Uani 0.776(5) 1 d D U P B 1
H20 H 0.146728 0.652327 0.168305 0.038 Uiso 0.776(5) 1 calc R U P B 1
C15A C 0.142(2) 0.799(3) 0.0986(7) 0.030(3) Uani 0.224(5) 1 d D U P B 2
C16A C 0.1451(12) 0.8474(13) 0.0281(7) 0.038(2) Uani 0.224(5) 1 d D U P B 2
H16A H 0.188723 0.872945 0.016365 0.046 Uiso 0.224(5) 1 calc R U P B 2
C17A C 0.0839(12) 0.8587(12) -0.0255(7) 0.042(2) Uani 0.224(5) 1 d D U P B 2
H17A H 0.086535 0.891310 -0.074575 0.050 Uiso 0.224(5) 1 calc R U P B 2
C18A C 0.0194(13) 0.8242(16) -0.0099(8) 0.039(3) Uani 0.224(5) 1 d D U P B 2
H18A H -0.022699 0.833181 -0.047621 0.046 Uiso 0.224(5) 1 calc R U P B 2
C19A C 0.0163(12) 0.7768(15) 0.0607(7) 0.042(2) Uani 0.224(5) 1 d D U P B 2
H19A H -0.026548 0.750252 0.072438 0.051 Uiso 0.224(5) 1 calc R U P B 2
C20A C 0.0759(11) 0.7672(14) 0.1153(7) 0.040(2) Uani 0.224(5) 1 d D U P B 2
H20A H 0.070577 0.738589 0.164241 0.048 Uiso 0.224(5) 1 calc R U P B 2
C21 C 0.17750(19) 0.7486(2) 0.25357(15) 0.0271(6) Uani 1 1 d . . . . .
C22 C 0.1090(2) 0.8233(3) 0.27220(18) 0.0403(7) Uani 1 1 d . . . . .
H22 H 0.086063 0.893809 0.242091 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0739(3) 0.7952(3) 0.3347(2) 0.0520(9) Uani 1 1 d . . . . .
H23 H 0.026835 0.846475 0.347016 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1073(3) 0.6934(4) 0.37857(19) 0.0502(10) Uani 1 1 d . . . . .
H24 H 0.083357 0.674521 0.421392 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1749(3) 0.6185(3) 0.36106(19) 0.0499(9) Uani 1 1 d . . . . .
H25 H 0.197434 0.548192 0.391466 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2102(2) 0.6462(3) 0.29864(17) 0.0396(7) Uani 1 1 d . . . . .
H26 H 0.257334 0.594464 0.286712 0.048 Uiso 1 1 calc R U . . .
S3 S 0.5454(6) 0.3663(5) 0.3789(5) 0.0216(8) Uani 0.607(5) 1 d D U P A 1
S4 S 0.6379(3) -0.0202(3) 0.34186(18) 0.0343(5) Uani 0.607(5) 1 d D U P A 1
P3 P 0.5524(5) 0.2549(4) 0.3571(3) 0.0189(7) Uani 0.607(5) 1 d D U P A 1
P4 P 0.7253(5) 0.0298(6) 0.3002(3) 0.0222(8) Uani 0.607(5) 1 d D U P A 1
N4 N 0.6302(19) 0.3262(11) 0.2486(10) 0.0170(19) Uani 0.607(5) 1 d D U P A 1
N5 N 0.6831(14) 0.3052(10) 0.2001(7) 0.0178(19) Uani 0.607(5) 1 d D U P A 1
N6 N 0.7130(14) 0.2092(10) 0.2099(7) 0.0200(16) Uani 0.607(5) 1 d D U P A 1
C27 C 0.6264(12) 0.2405(8) 0.2914(7) 0.0171(13) Uani 0.607(5) 1 d D U P A 1
C28 C 0.6789(11) 0.1665(7) 0.2665(7) 0.0211(16) Uani 0.607(5) 1 d D U P A 1
C29 C 0.4364(7) 0.2801(11) 0.3192(10) 0.0295(15) Uani 0.607(5) 1 d D U P A 1
C30 C 0.3533(7) 0.3654(10) 0.3146(8) 0.0393(19) Uani 0.607(5) 1 d D U P A 1
H30 H 0.356037 0.410798 0.331953 0.047 Uiso 0.607(5) 1 calc R U P A 1
C31 C 0.2650(8) 0.3841(10) 0.2841(7) 0.046(2) Uani 0.607(5) 1 d D U P A 1
H31 H 0.207718 0.443761 0.279652 0.055 Uiso 0.607(5) 1 calc R U P A 1
C32 C 0.2596(8) 0.3178(8) 0.2602(8) 0.043(2) Uani 0.607(5) 1 d D U P A 1
H32 H 0.198976 0.331830 0.239402 0.052 Uiso 0.607(5) 1 calc R U P A 1
C33 C 0.3421(7) 0.2310(7) 0.2666(6) 0.0453(19) Uani 0.607(5) 1 d D U P A 1
H33 H 0.338723 0.185339 0.249888 0.054 Uiso 0.607(5) 1 calc R U P A 1
C34 C 0.4307(7) 0.2104(7) 0.2977(5) 0.0374(18) Uani 0.607(5) 1 d D U P A 1
H34 H 0.487361 0.148931 0.304322 0.045 Uiso 0.607(5) 1 calc R U P A 1
C35 C 0.6058(5) 0.1371(5) 0.4384(4) 0.0243(14) Uani 0.607(5) 1 d D U P A 1
C36 C 0.5504(4) 0.0987(4) 0.4771(3) 0.0334(11) Uani 0.607(5) 1 d D U P A 1
H36 H 0.483313 0.131298 0.459014 0.040 Uiso 0.607(5) 1 calc R U P A 1
C37 C 0.5936(4) 0.0122(4) 0.5425(3) 0.0429(13) Uani 0.607(5) 1 d D U P A 1
H37 H 0.556015 -0.014756 0.569107 0.051 Uiso 0.607(5) 1 calc R U P A 1
C38 C 0.6910(5) -0.0350(5) 0.5689(3) 0.0446(14) Uani 0.607(5) 1 d D U P A 1
H38 H 0.720018 -0.094157 0.613673 0.054 Uiso 0.607(5) 1 calc R U P A 1
C39 C 0.7466(6) 0.0029(9) 0.5311(7) 0.0356(18) Uani 0.607(5) 1 d D U P A 1
H39 H 0.813699 -0.030720 0.549446 0.043 Uiso 0.607(5) 1 calc R U P A 1
C40 C 0.7042(9) 0.0907(11) 0.4656(9) 0.0273(17) Uani 0.607(5) 1 d D U P A 1
H40 H 0.741759 0.118598 0.439964 0.033 Uiso 0.607(5) 1 calc R U P A 1
C41 C 0.7637(7) 0.0008(10) 0.2243(5) 0.0287(14) Uani 0.607(5) 1 d D U P A 1
C42 C 0.7049(6) -0.0159(8) 0.1875(4) 0.0353(15) Uani 0.607(5) 1 d D U P A 1
H42 H 0.647017 -0.011510 0.202148 0.042 Uiso 0.607(5) 1 calc R U P A 1
C43 C 0.7313(5) -0.0388(7) 0.1295(4) 0.0415(16) Uani 0.607(5) 1 d D U P A 1
H43 H 0.688545 -0.045178 0.102347 0.050 Uiso 0.607(5) 1 calc R U P A 1
C44 C 0.8171(6) -0.0526(6) 0.1100(4) 0.0410(16) Uani 0.607(5) 1 d D U P A 1
H44 H 0.832733 -0.066128 0.068924 0.049 Uiso 0.607(5) 1 calc R U P A 1
C45 C 0.8808(6) -0.0468(6) 0.1506(4) 0.0446(16) Uani 0.607(5) 1 d D U P A 1
H45 H 0.942639 -0.061180 0.139992 0.054 Uiso 0.607(5) 1 calc R U P A 1
C46 C 0.8534(7) -0.0196(7) 0.2073(5) 0.0390(17) Uani 0.607(5) 1 d D U P A 1
H46 H 0.897023 -0.014828 0.235003 0.047 Uiso 0.607(5) 1 calc R U P A 1
C47 C 0.8344(11) -0.0242(11) 0.3654(8) 0.0238(17) Uani 0.607(5) 1 d D U P A 1
C48 C 0.8698(11) -0.1211(10) 0.4223(8) 0.0253(17) Uani 0.607(5) 1 d D U P A 1
H48 H 0.838049 -0.159266 0.425894 0.030 Uiso 0.607(5) 1 calc R U P A 1
C49 C 0.9512(8) -0.1626(8) 0.4739(7) 0.0256(19) Uani 0.607(5) 1 d D U P A 1
H49 H 0.975278 -0.228983 0.512208 0.031 Uiso 0.607(5) 1 calc R U P A 1
C50 C 0.9967(8) -0.1063(7) 0.4689(6) 0.0255(17) Uani 0.607(5) 1 d D U P A 1
H50 H 1.051028 -0.133344 0.504920 0.031 Uiso 0.607(5) 1 calc R U P A 1
C51 C 0.9636(8) -0.0104(8) 0.4117(5) 0.0260(17) Uani 0.607(5) 1 d D U P A 1
H51 H 0.995383 0.027539 0.408645 0.031 Uiso 0.607(5) 1 calc R U P A 1
C52 C 0.8838(11) 0.0300(11) 0.3589(7) 0.0238(17) Uani 0.607(5) 1 d D U P A 1
H52 H 0.862879 0.094055 0.318672 0.029 Uiso 0.607(5) 1 calc R U P A 1
S3A S 0.5579(10) 0.3508(8) 0.3806(8) 0.0270(15) Uani 0.393(5) 1 d D U P A 2
S4A S 0.6442(5) -0.0267(5) 0.3225(3) 0.0343(5) Uani 0.393(5) 1 d D U P A 2
P3A P 0.5627(7) 0.2422(7) 0.3564(6) 0.0241(13) Uani 0.393(5) 1 d D U P A 2
P4A P 0.7301(8) 0.0282(9) 0.2898(6) 0.0244(13) Uani 0.393(5) 1 d D U P A 2
N4A N 0.630(3) 0.3225(17) 0.2431(16) 0.017(2) Uani 0.393(5) 1 d D U P A 2
N5A N 0.678(2) 0.3071(16) 0.1913(12) 0.019(2) Uani 0.393(5) 1 d D U P A 2
N6A N 0.711(2) 0.2109(15) 0.1997(11) 0.020(2) Uani 0.393(5) 1 d D U P A 2
C27A C 0.6282(19) 0.2352(13) 0.2850(11) 0.018(2) Uani 0.393(5) 1 d D U P A 2
C28A C 0.6825(18) 0.1641(11) 0.2582(10) 0.019(2) Uani 0.393(5) 1 d D U P A 2
C29A C 0.4420(10) 0.2744(17) 0.3226(16) 0.031(2) Uani 0.393(5) 1 d D U P A 2
C30A C 0.3648(11) 0.3606(16) 0.3252(12) 0.037(2) Uani 0.393(5) 1 d D U P A 2
H30A H 0.376203 0.397147 0.347491 0.045 Uiso 0.393(5) 1 calc R U P A 2
C31A C 0.2714(12) 0.3931(15) 0.2953(11) 0.040(3) Uani 0.393(5) 1 d D U P A 2
H31A H 0.218850 0.450240 0.298784 0.048 Uiso 0.393(5) 1 calc R U P A 2
C32A C 0.2547(12) 0.3425(12) 0.2607(12) 0.039(3) Uani 0.393(5) 1 d D U P A 2
H32A H 0.190677 0.364702 0.240560 0.046 Uiso 0.393(5) 1 calc R U P A 2
C33A C 0.3310(11) 0.2592(10) 0.2551(9) 0.041(2) Uani 0.393(5) 1 d D U P A 2
H33A H 0.319173 0.222745 0.232898 0.049 Uiso 0.393(5) 1 calc R U P A 2
C34A C 0.4257(12) 0.2291(12) 0.2823(8) 0.039(2) Uani 0.393(5) 1 d D U P A 2
H34A H 0.478382 0.178094 0.273159 0.047 Uiso 0.393(5) 1 calc R U P A 2
C35A C 0.6252(8) 0.1185(7) 0.4327(6) 0.024(2) Uani 0.393(5) 1 d D U P A 2
C36A C 0.5892(6) 0.0517(6) 0.4606(4) 0.0363(17) Uani 0.393(5) 1 d D U P A 2
H36A H 0.528320 0.068762 0.437779 0.044 Uiso 0.393(5) 1 calc R U P A 2
C37A C 0.6423(6) -0.0406(6) 0.5220(5) 0.0445(19) Uani 0.393(5) 1 d D U P A 2
H37A H 0.618413 -0.087124 0.540396 0.053 Uiso 0.393(5) 1 calc R U P A 2
C38A C 0.7299(6) -0.0638(7) 0.5560(4) 0.0355(18) Uani 0.393(5) 1 d D U P A 2
H38A H 0.764945 -0.125087 0.598894 0.043 Uiso 0.393(5) 1 calc R U P A 2
C39A C 0.7664(10) 0.0018(13) 0.5278(11) 0.030(2) Uani 0.393(5) 1 d D U P A 2
H39A H 0.828193 -0.016676 0.549912 0.036 Uiso 0.393(5) 1 calc R U P A 2
C40A C 0.7137(14) 0.0946(18) 0.4676(13) 0.026(2) Uani 0.393(5) 1 d D U P A 2
H40A H 0.737407 0.141294 0.450161 0.031 Uiso 0.393(5) 1 calc R U P A 2
C41A C 0.7763(12) 0.0019(16) 0.2150(9) 0.030(2) Uani 0.393(5) 1 d D U P A 2
C42A C 0.7243(10) -0.0133(13) 0.1717(7) 0.038(2) Uani 0.393(5) 1 d D U P A 2
H42A H 0.663282 -0.006271 0.180029 0.046 Uiso 0.393(5) 1 calc R U P A 2
C43A C 0.7606(10) -0.0386(11) 0.1162(7) 0.045(3) Uani 0.393(5) 1 d D U P A 2
H43A H 0.725507 -0.051703 0.087992 0.054 Uiso 0.393(5) 1 calc R U P A 2
C44A C 0.8458(10) -0.0450(12) 0.1016(8) 0.052(3) Uani 0.393(5) 1 d D U P A 2
H44A H 0.872247 -0.065941 0.065237 0.062 Uiso 0.393(5) 1 calc R U P A 2
C45A C 0.8928(10) -0.0207(10) 0.1401(7) 0.052(2) Uani 0.393(5) 1 d D U P A 2
H45A H 0.949608 -0.019429 0.127365 0.062 Uiso 0.393(5) 1 calc R U P A 2
C46A C 0.8596(11) 0.0023(11) 0.1975(8) 0.039(2) Uani 0.393(5) 1 d D U P A 2
H46A H 0.893846 0.018093 0.224153 0.047 Uiso 0.393(5) 1 calc R U P A 2
C47A C 0.8326(16) -0.0302(17) 0.3624(12) 0.023(2) Uani 0.393(5) 1 d D U P A 2
C48A C 0.8593(16) -0.1275(16) 0.4164(12) 0.023(2) Uani 0.393(5) 1 d D U P A 2
H48A H 0.824728 -0.161287 0.414630 0.028 Uiso 0.393(5) 1 calc R U P A 2
C49A C 0.9365(14) -0.1743(14) 0.4727(11) 0.025(2) Uani 0.393(5) 1 d D U P A 2
H49A H 0.954943 -0.240576 0.509363 0.030 Uiso 0.393(5) 1 calc R U P A 2
C50A C 0.9867(12) -0.1262(11) 0.4763(9) 0.025(3) Uani 0.393(5) 1 d D U P A 2
H50A H 1.040867 -0.160570 0.514265 0.030 Uiso 0.393(5) 1 calc R U P A 2
C51A C 0.9594(13) -0.0288(12) 0.4254(8) 0.024(2) Uani 0.393(5) 1 d D U P A 2
H51A H 0.993657 0.004625 0.428597 0.029 Uiso 0.393(5) 1 calc R U P A 2
C52A C 0.8802(17) 0.0208(17) 0.3684(11) 0.026(3) Uani 0.393(5) 1 d D U P A 2
H52A H 0.859222 0.089144 0.334077 0.031 Uiso 0.393(5) 1 calc R U P A 2
C53 C 0.77640(16) 0.47036(18) 0.21551(12) 0.0161(5) Uani 1 1 d . . . . .
C54 C 0.78270(16) 0.54450(18) 0.15550(13) 0.0161(5) Uani 1 1 d . . . . .
P5 P 0.85696(4) 0.36104(5) 0.29626(3) 0.01776(13) Uani 1 1 d D U . . .
C55 C 0.9454(12) 0.2663(16) 0.2712(11) 0.022(2) Uani 0.450(9) 1 d D U P C 1
C56 C 1.0383(7) 0.2000(8) 0.3111(6) 0.031(2) Uani 0.450(9) 1 d D U P C 1
H56 H 1.058915 0.205959 0.351707 0.037 Uiso 0.450(9) 1 calc R U P C 1
C57 C 1.1009(8) 0.1246(8) 0.2908(7) 0.040(2) Uani 0.450(9) 1 d D U P C 1
H57 H 1.166285 0.082235 0.315427 0.048 Uiso 0.450(9) 1 calc R U P C 1
C58 C 1.0701(10) 0.1102(11) 0.2359(7) 0.037(2) Uani 0.450(9) 1 d D U P C 1
H58 H 1.112734 0.055253 0.224855 0.044 Uiso 0.450(9) 1 calc R U P C 1
C59 C 0.9765(9) 0.1761(8) 0.1965(6) 0.0302(19) Uani 0.450(9) 1 d D U P C 1
H59 H 0.956081 0.168847 0.156583 0.036 Uiso 0.450(9) 1 calc R U P C 1
C60 C 0.9124(8) 0.2530(7) 0.2154(5) 0.0239(18) Uani 0.450(9) 1 d D U P C 1
H60 H 0.847148 0.295594 0.190578 0.029 Uiso 0.450(9) 1 calc R U P C 1
C61 C 0.9127(8) 0.3983(11) 0.3490(7) 0.0200(18) Uani 0.450(9) 1 d D U P C 1
C62 C 0.8665(6) 0.4325(7) 0.3991(5) 0.0231(16) Uani 0.450(9) 1 d D U P C 1
H62 H 0.807674 0.432985 0.407162 0.028 Uiso 0.450(9) 1 calc R U P C 1
C63 C 0.9051(6) 0.4658(6) 0.4376(5) 0.0297(16) Uani 0.450(9) 1 d D U P C 1
H63 H 0.871921 0.490898 0.470412 0.036 Uiso 0.450(9) 1 calc R U P C 1
C64 C 0.9916(7) 0.4620(7) 0.4276(5) 0.0341(17) Uani 0.450(9) 1 d D U P C 1
H64 H 1.018653 0.483692 0.454377 0.041 Uiso 0.450(9) 1 calc R U P C 1
C65 C 1.0398(7) 0.4269(8) 0.3790(5) 0.0347(16) Uani 0.450(9) 1 d D U P C 1
H65 H 1.100411 0.422940 0.373375 0.042 Uiso 0.450(9) 1 calc R U P C 1
C66 C 0.9991(6) 0.3974(7) 0.3383(5) 0.0279(16) Uani 0.450(9) 1 d D U P C 1
H66 H 1.030530 0.376569 0.303173 0.033 Uiso 0.450(9) 1 calc R U P C 1
C55A C 0.9376(9) 0.2664(14) 0.2653(9) 0.0227(18) Uani 0.550(9) 1 d D U P C 2
C56A C 1.0222(7) 0.1800(7) 0.3109(6) 0.043(2) Uani 0.550(9) 1 d D U P C 2
H56A H 1.040339 0.171802 0.358020 0.052 Uiso 0.550(9) 1 calc R U P C 2
C57A C 1.0801(7) 0.1057(7) 0.2877(6) 0.050(3) Uani 0.550(9) 1 d D U P C 2
H57A H 1.138158 0.047378 0.318683 0.059 Uiso 0.550(9) 1 calc R U P C 2
C58A C 1.0532(8) 0.1169(9) 0.2197(5) 0.0332(19) Uani 0.550(9) 1 d D U P C 2
H58A H 1.093438 0.067301 0.203224 0.040 Uiso 0.550(9) 1 calc R U P C 2
C59A C 0.9677(8) 0.2002(7) 0.1757(5) 0.0346(18) Uani 0.550(9) 1 d D U P C 2
H59A H 0.947085 0.205202 0.130241 0.041 Uiso 0.550(9) 1 calc R U P C 2
C60A C 0.9117(7) 0.2762(6) 0.1969(4) 0.0281(18) Uani 0.550(9) 1 d D U P C 2
H60A H 0.855249 0.335520 0.164706 0.034 Uiso 0.550(9) 1 calc R U P C 2
C61A C 0.9291(6) 0.3930(9) 0.3388(6) 0.0212(16) Uani 0.550(9) 1 d D U P C 2
C62A C 0.8828(5) 0.4476(6) 0.3780(4) 0.0250(14) Uani 0.550(9) 1 d D U P C 2
H62A H 0.816619 0.469187 0.378504 0.030 Uiso 0.550(9) 1 calc R U P C 2
C63A C 0.9328(5) 0.4711(5) 0.4170(4) 0.0289(14) Uani 0.550(9) 1 d D U P C 2
H63A H 0.900335 0.511123 0.442399 0.035 Uiso 0.550(9) 1 calc R U P C 2
C64A C 1.0299(6) 0.4358(6) 0.4184(4) 0.0331(15) Uani 0.550(9) 1 d D U P C 2
H64A H 1.065018 0.449120 0.446406 0.040 Uiso 0.550(9) 1 calc R U P C 2
C65A C 1.0759(5) 0.3813(6) 0.3792(3) 0.0335(14) Uani 0.550(9) 1 d D U P C 2
H65A H 1.142677 0.357517 0.380292 0.040 Uiso 0.550(9) 1 calc R U P C 2
C66A C 1.0260(5) 0.3605(6) 0.3380(4) 0.0278(14) Uani 0.550(9) 1 d D U P C 2
H66A H 1.057626 0.324822 0.309824 0.033 Uiso 0.550(9) 1 calc R U P C 2
C67 C 0.83381(17) 0.68087(19) 0.04797(13) 0.0196(5) Uani 1 1 d . . . . .
C68 C 0.8746(2) 0.6607(2) -0.00847(14) 0.0252(5) Uani 1 1 d . . . . .
H68 H 0.923029 0.593250 0.000228 0.030 Uiso 1 1 calc R U . . .
C69 C 0.8441(2) 0.7399(2) -0.07772(15) 0.0322(6) Uani 1 1 d . . . . .
H69 H 0.871360 0.726333 -0.116406 0.039 Uiso 1 1 calc R U . . .
C70 C 0.7746(2) 0.8380(2) -0.09029(15) 0.0330(6) Uani 1 1 d . . . . .
H70 H 0.753938 0.891804 -0.137608 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7349(2) 0.8582(2) -0.03441(16) 0.0348(7) Uani 1 1 d . . . . .
H71 H 0.687544 0.926089 -0.043276 0.042 Uiso 1 1 calc R U . . .
C72 C 0.7634(2) 0.7804(2) 0.03446(15) 0.0287(6) Uani 1 1 d . . . . .
H72 H 0.735059 0.794732 0.072599 0.034 Uiso 1 1 calc R U . . .
C73 C 0.87007(19) 0.63627(19) 0.19934(13) 0.0215(5) Uani 1 1 d . . . . .
C74 C 0.9498(2) 0.6397(2) 0.22058(18) 0.0372(7) Uani 1 1 d . . . . .
H74 H 1.007894 0.608800 0.204980 0.045 Uiso 1 1 calc R U . . .
C75 C 0.9453(3) 0.6881(3) 0.2645(2) 0.0527(10) Uani 1 1 d . . . . .
H75 H 0.999935 0.691496 0.277953 0.063 Uiso 1 1 calc R U . . .
C76 C 0.8636(3) 0.7308(2) 0.28840(17) 0.0456(9) Uani 1 1 d . . . . .
H76 H 0.861503 0.763060 0.319068 0.055 Uiso 1 1 calc R U . . .
C77 C 0.7835(3) 0.7276(3) 0.26834(18) 0.0441(8) Uani 1 1 d . . . . .
H77 H 0.726345 0.757671 0.285161 0.053 Uiso 1 1 calc R U . . .
C78 C 0.7861(2) 0.6805(2) 0.22359(16) 0.0322(6) Uani 1 1 d . . . . .
H78 H 0.730798 0.678483 0.209620 0.039 Uiso 1 1 calc R U . . .
O1 O 0.6606(2) 0.4750(3) -0.02564(16) 0.0470(8) Uani 0.878(6) 1 d D U P A 1
C79 C 0.7534(3) 0.4003(4) 0.0206(3) 0.0610(13) Uani 0.878(6) 1 d D U P A 1
H79A H 0.783915 0.341016 0.008234 0.073 Uiso 0.878(6) 1 calc R U P A 1
H79B H 0.746858 0.375311 0.071760 0.073 Uiso 0.878(6) 1 calc R U P A 1
C80 C 0.8141(4) 0.4521(4) 0.0095(2) 0.0555(11) Uani 0.878(6) 1 d D U P A 1
H80A H 0.881682 0.404454 0.010792 0.067 Uiso 0.878(6) 1 calc R U P A 1
H80B H 0.812983 0.476897 0.047022 0.067 Uiso 0.878(6) 1 calc R U P A 1
C81 C 0.7667(3) 0.5411(4) -0.0649(2) 0.0523(11) Uani 0.878(6) 1 d D U P A 1
H81A H 0.741500 0.607554 -0.061929 0.063 Uiso 0.878(6) 1 calc R U P A 1
H81B H 0.812639 0.536204 -0.097913 0.063 Uiso 0.878(6) 1 calc R U P A 1
C82 C 0.6857(3) 0.5297(4) -0.0901(2) 0.0490(10) Uani 0.878(6) 1 d D U P A 1
H82A H 0.629539 0.597882 -0.119514 0.059 Uiso 0.878(6) 1 calc R U P A 1
H82B H 0.706734 0.490634 -0.119871 0.059 Uiso 0.878(6) 1 calc R U P A 1
O1A O 0.6889(14) 0.464(3) -0.0060(12) 0.056(3) Uani 0.122(6) 1 d D U P A 2
C79A C 0.7733(18) 0.411(2) 0.0501(12) 0.047(3) Uani 0.122(6) 1 d D U P A 2
H79C H 0.791325 0.337615 0.074735 0.056 Uiso 0.122(6) 1 calc R U P A 2
H79D H 0.757811 0.439450 0.086381 0.056 Uiso 0.122(6) 1 calc R U P A 2
C80A C 0.8579(19) 0.419(3) 0.0214(14) 0.053(4) Uani 0.122(6) 1 d D U P A 2
H80C H 0.873863 0.460487 0.038457 0.064 Uiso 0.122(6) 1 calc R U P A 2
H80D H 0.915269 0.350307 0.036694 0.064 Uiso 0.122(6) 1 calc R U P A 2
C81A C 0.824(2) 0.471(3) -0.0592(13) 0.064(4) Uani 0.122(6) 1 d D U P A 2
H81C H 0.809305 0.543201 -0.079026 0.077 Uiso 0.122(6) 1 calc R U P A 2
H81D H 0.872448 0.434677 -0.083029 0.077 Uiso 0.122(6) 1 calc R U P A 2
C82A C 0.7343(19) 0.465(3) -0.0690(13) 0.062(3) Uani 0.122(6) 1 d D U P A 2
H82C H 0.688702 0.524438 -0.113302 0.074 Uiso 0.122(6) 1 calc R U P A 2
H82D H 0.750713 0.401666 -0.074714 0.074 Uiso 0.122(6) 1 calc R U P A 2
O2 O 0.4441(2) 0.6697(2) -0.04004(18) 0.0404(7) Uani 0.844(4) 1 d D U P A 1
C83 C 0.3599(3) 0.7378(3) -0.0248(2) 0.0417(9) Uani 0.844(4) 1 d D U P A 1
H83A H 0.328931 0.700701 0.005863 0.050 Uiso 0.844(4) 1 calc R U P A 1
H83B H 0.313005 0.793047 -0.069950 0.050 Uiso 0.844(4) 1 calc R U P A 1
C84 C 0.3954(3) 0.7812(3) 0.0149(2) 0.0454(10) Uani 0.844(4) 1 d D U P A 1
H84A H 0.343540 0.848686 0.010093 0.054 Uiso 0.844(4) 1 calc R U P A 1
H84B H 0.421210 0.733880 0.066840 0.054 Uiso 0.844(4) 1 calc R U P A 1
C85 C 0.4740(3) 0.7910(3) -0.0234(3) 0.0462(10) Uani 0.844(4) 1 d D U P A 1
H85A H 0.450894 0.862913 -0.058307 0.055 Uiso 0.844(4) 1 calc R U P A 1
H85B H 0.530912 0.768244 0.011781 0.055 Uiso 0.844(4) 1 calc R U P A 1
C86 C 0.4986(4) 0.7223(3) -0.0619(3) 0.0563(11) Uani 0.844(4) 1 d D U P A 1
H86A H 0.481228 0.763557 -0.114898 0.068 Uiso 0.844(4) 1 calc R U P A 1
H86B H 0.568442 0.672410 -0.048263 0.068 Uiso 0.844(4) 1 calc R U P A 1
O2A O 0.4733(13) 0.6561(14) -0.0538(11) 0.0404(7) Uani 0.156(4) 1 d D U P A 2
C83A C 0.4357(15) 0.7388(16) -0.0319(13) 0.057(3) Uani 0.156(4) 1 d D U P A 2
H83C H 0.425337 0.715042 0.018261 0.068 Uiso 0.156(4) 1 calc R U P A 2
H83D H 0.373532 0.796156 -0.064175 0.068 Uiso 0.156(4) 1 calc R U P A 2
C84A C 0.512(2) 0.774(2) -0.0370(14) 0.065(3) Uani 0.156(4) 1 d D U P A 2
H84C H 0.483643 0.843771 -0.039609 0.078 Uiso 0.156(4) 1 calc R U P A 2
H84D H 0.567221 0.725747 0.004240 0.078 Uiso 0.156(4) 1 calc R U P A 2
C85A C 0.539(2) 0.7708(17) -0.1061(13) 0.070(4) Uani 0.156(4) 1 d D U P A 2
H85C H 0.604521 0.762594 -0.108480 0.084 Uiso 0.156(4) 1 calc R U P A 2
H85D H 0.492482 0.833093 -0.148474 0.084 Uiso 0.156(4) 1 calc R U P A 2
C86A C 0.5368(17) 0.6758(16) -0.1009(12) 0.060(3) Uani 0.156(4) 1 d D U P A 2
H86C H 0.514152 0.685895 -0.149657 0.072 Uiso 0.156(4) 1 calc R U P A 2
H86D H 0.602548 0.615740 -0.081774 0.072 Uiso 0.156(4) 1 calc R U P A 2
O3 O 0.2604(4) 0.3906(4) 0.4782(3) 0.0418(12) Uani 0.501(3) 1 d D U P D 1
C87 C 0.2836(8) 0.2858(8) 0.5226(6) 0.053(2) Uani 0.501(3) 1 d D U P D 1
H87A H 0.288481 0.249366 0.492178 0.064 Uiso 0.501(3) 1 calc R U P D 1
H87B H 0.233416 0.284337 0.551085 0.064 Uiso 0.501(3) 1 calc R U P D 1
C88 C 0.3791(6) 0.2364(7) 0.5719(5) 0.0597(18) Uani 0.501(3) 1 d D U P D 1
H88A H 0.369413 0.234433 0.620307 0.072 Uiso 0.501(3) 1 calc R U P D 1
H88B H 0.420401 0.165346 0.577451 0.072 Uiso 0.501(3) 1 calc R U P D 1
C89 C 0.4241(9) 0.2995(9) 0.5380(9) 0.052(3) Uani 0.501(3) 1 d D U P D 1
H89A H 0.464090 0.275433 0.505013 0.062 Uiso 0.501(3) 1 calc R U P D 1
H89B H 0.464364 0.298877 0.574889 0.062 Uiso 0.501(3) 1 calc R U P D 1
C90 C 0.3376(5) 0.4052(5) 0.4968(4) 0.0431(13) Uani 0.501(3) 1 d D U P D 1
H90A H 0.319174 0.443402 0.527233 0.052 Uiso 0.501(3) 1 calc R U P D 1
H90B H 0.352609 0.444689 0.452605 0.052 Uiso 0.501(3) 1 calc R U P D 1
O3A O 0.2359(5) 0.3792(7) 0.5038(5) 0.0469(17) Uani 0.391(3) 1 d D U P E 2
C87A C 0.2957(8) 0.2777(8) 0.5038(7) 0.045(2) Uani 0.391(3) 1 d D U P E 2
H87C H 0.286165 0.283102 0.454246 0.055 Uiso 0.391(3) 1 calc R U P E 2
H87D H 0.275956 0.228901 0.535526 0.055 Uiso 0.391(3) 1 calc R U P E 2
C88A C 0.3989(7) 0.2391(7) 0.5301(6) 0.0517(19) Uani 0.391(3) 1 d D U P E 2
H88C H 0.439540 0.213356 0.497952 0.062 Uiso 0.391(3) 1 calc R U P E 2
H88D H 0.422793 0.184169 0.579961 0.062 Uiso 0.391(3) 1 calc R U P E 2
C89A C 0.3959(10) 0.3359(13) 0.5271(13) 0.052(3) Uani 0.391(3) 1 d D U P E 2
H89C H 0.448236 0.318645 0.563874 0.063 Uiso 0.391(3) 1 calc R U P E 2
H89D H 0.401646 0.376827 0.478722 0.063 Uiso 0.391(3) 1 calc R U P E 2
C90A C 0.2983(6) 0.3935(7) 0.5429(5) 0.0437(16) Uani 0.391(3) 1 d D U P E 2
H90C H 0.299208 0.364426 0.595398 0.052 Uiso 0.391(3) 1 calc R U P E 2
H90D H 0.277845 0.467103 0.525604 0.052 Uiso 0.391(3) 1 calc R U P E 2
Cl1 Cl 0.2373(7) 0.3251(9) 0.5172(5) 0.044(2) Uani 0.108(2) 1 d D U P F 3
Cl2 Cl 0.4170(11) 0.3222(14) 0.5257(11) 0.045(3) Uani 0.108(2) 1 d D U P F 3
C91 C 0.3379(17) 0.292(3) 0.5766(10) 0.049(3) Uani 0.108(2) 1 d D U P F 3
H91A H 0.316972 0.331117 0.606630 0.058 Uiso 0.108(2) 1 calc R U P F 3
H91B H 0.370725 0.218245 0.609201 0.058 Uiso 0.108(2) 1 calc R U P F 3


_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
S2 P2 1.9544(10) . ?
S5 P5 1.9842(9) . ?
S5 Ni1 2.5077(7) . ?
S6 P6 1.9539(9) . ?
Ni1 N4 2.009(16) . ?
Ni1 N7 2.037(2) . ?
Ni1 N1 2.037(2) . ?
Ni1 N4A 2.14(2) . ?
Ni1 S3A 2.457(15) . ?
Ni1 S3 2.468(9) . ?
Ni1 S1A 2.486(8) . ?
Ni1 S1 2.487(3) . ?
Ni1 K1 3.8786(6) . ?
K1 O2A 2.712(17) 2_665 ?
K1 N5A 2.74(3) . ?
K1 O2 2.753(3) . ?
K1 N2 2.775(2) . ?
K1 O2A 2.80(2) . ?
K1 O1 2.847(3) . ?
K1 N5 2.853(16) . ?
K1 O1A 2.868(9) . ?
K1 O2 2.892(3) 2_665 ?
K1 N8 2.917(2) . ?
K1 N4A 3.16(3) . ?
K1 O1 3.176(4) 2_665 ?
P2 C2 1.797(3) . ?
P2 C21 1.812(3) . ?
P2 C15A 1.816(8) . ?
P2 C15 1.824(4) . ?
P6 C54 1.796(2) . ?
P6 C73 1.814(3) . ?
P6 C67 1.820(3) . ?
N1 N2 1.338(3) . ?
N1 C1 1.357(3) . ?
N2 N3 1.333(3) . ?
N3 C2 1.349(3) . ?
N7 N8 1.337(3) . ?
N7 C53 1.359(3) . ?
N8 N9 1.337(3) . ?
N9 C54 1.355(3) . ?
C1 C2 1.397(3) . ?
C1 P1A 1.769(8) . ?
C1 P1 1.802(3) . ?
S1 P1 1.985(5) . ?
P1 C3 1.809(5) . ?
P1 C9 1.820(5) . ?
C3 C4 1.384(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.384(7) . ?
C6 C7 1.368(8) . ?
C7 C8 1.395(6) . ?
C9 C14 1.379(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.375(7) . ?
C12 C13 1.376(7) . ?
C13 C14 1.387(6) . ?
S1A P1A 1.989(14) . ?
P1A C3A 1.789(12) . ?
P1A C9A 1.793(12) . ?
C3A C4A 1.380(13) . ?
C3A C8A 1.388(13) . ?
C4A C5A 1.393(13) . ?
C5A C6A 1.379(14) . ?
C6A C7A 1.369(14) . ?
C7A C8A 1.400(13) . ?
C9A C14A 1.385(13) . ?
C9A C10A 1.393(13) . ?
C10A C11A 1.375(13) . ?
C11A C12A 1.370(14) . ?
C12A C13A 1.375(14) . ?
C13A C14A 1.412(13) . ?
C15 C16 1.371(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.402(6) . ?
C17 C18 1.352(7) . ?
C18 C19 1.372(6) . ?
C19 C20 1.387(5) . ?
C15A C20A 1.361(12) . ?
C15A C16A 1.367(12) . ?
C16A C17A 1.377(11) . ?
C17A C18A 1.367(12) . ?
C18A C19A 1.364(12) . ?
C19A C20A 1.390(12) . ?
C21 C26 1.387(4) . ?
C21 C22 1.392(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.374(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.390(5) . ?
S3 P3 1.978(6) . ?
S4 P4 1.957(6) . ?
P3 C27 1.793(7) . ?
P3 C35 1.802(6) . ?
P3 C29 1.815(7) . ?
P4 C41 1.810(7) . ?
P4 C28 1.810(7) . ?
P4 C47 1.826(7) . ?
N4 N5 1.339(8) . ?
N4 C27 1.360(8) . ?
N5 N6 1.332(8) . ?
N6 C28 1.356(8) . ?
C27 C28 1.391(8) . ?
C29 C30 1.378(8) . ?
C29 C34 1.399(9) . ?
C30 C31 1.397(9) . ?
C31 C32 1.377(9) . ?
C32 C33 1.375(9) . ?
C33 C34 1.393(8) . ?
C35 C36 1.385(7) . ?
C35 C40 1.400(9) . ?
C36 C37 1.388(6) . ?
C37 C38 1.381(8) . ?
C38 C39 1.374(9) . ?
C39 C40 1.398(9) . ?
C41 C42 1.387(8) . ?
C41 C46 1.389(8) . ?
C42 C43 1.382(7) . ?
C43 C44 1.365(8) . ?
C44 C45 1.379(8) . ?
C45 C46 1.391(8) . ?
C47 C48 1.394(8) . ?
C47 C52 1.401(8) . ?
C48 C49 1.391(8) . ?
C49 C50 1.385(7) . ?
C50 C51 1.389(7) . ?
C51 C52 1.392(8) . ?
S3A P3A 1.976(10) . ?
S4A P4A 1.944(10) . ?
P3A C27A 1.797(10) . ?
P3A C35A 1.804(9) . ?
P3A C29A 1.815(10) . ?
P4A C28A 1.801(10) . ?
P4A C41A 1.804(10) . ?
P4A C47A 1.825(10) . ?
N4A N5A 1.338(12) . ?
N4A C27A 1.360(12) . ?
N5A N6A 1.336(12) . ?
N6A C28A 1.356(11) . ?
C27A C28A 1.392(11) . ?
C29A C34A 1.391(12) . ?
C29A C30A 1.396(12) . ?
C30A C31A 1.389(11) . ?
C31A C32A 1.377(11) . ?
C32A C33A 1.388(12) . ?
C33A C34A 1.402(11) . ?
C35A C36A 1.389(10) . ?
C35A C40A 1.401(12) . ?
C36A C37A 1.398(9) . ?
C37A C38A 1.386(10) . ?
C38A C39A 1.380(12) . ?
C39A C40A 1.389(11) . ?
C41A C46A 1.379(11) . ?
C41A C42A 1.380(11) . ?
C42A C43A 1.386(11) . ?
C43A C44A 1.356(11) . ?
C44A C45A 1.364(12) . ?
C45A C46A 1.393(11) . ?
C47A C52A 1.394(12) . ?
C47A C48A 1.397(11) . ?
C48A C49A 1.387(11) . ?
C49A C50A 1.371(10) . ?
C50A C51A 1.374(10) . ?
C51A C52A 1.406(11) . ?
C53 C54 1.395(3) . ?
C53 P5 1.797(2) . ?
P5 C55 1.792(10) . ?
P5 C61A 1.810(7) . ?
P5 C55A 1.824(8) . ?
P5 C61 1.827(8) . ?
C55 C56 1.383(11) . ?
C55 C60 1.390(11) . ?
C56 C57 1.387(10) . ?
C57 C58 1.370(11) . ?
C58 C59 1.387(10) . ?
C59 C60 1.392(10) . ?
C61 C66 1.391(10) . ?
C61 C62 1.396(10) . ?
C62 C63 1.390(9) . ?
C63 C64 1.372(9) . ?
C64 C65 1.387(10) . ?
C65 C66 1.397(9) . ?
C55A C60A 1.390(10) . ?
C55A C56A 1.394(10) . ?
C56A C57A 1.392(9) . ?
C57A C58A 1.377(9) . ?
C58A C59A 1.377(8) . ?
C59A C60A 1.377(8) . ?
C61A C62A 1.379(8) . ?
C61A C66A 1.391(8) . ?
C62A C63A 1.397(8) . ?
C63A C64A 1.381(8) . ?
C64A C65A 1.378(9) . ?
C65A C66A 1.392(7) . ?
C67 C68 1.394(4) . ?
C67 C72 1.394(4) . ?
C68 C69 1.393(4) . ?
C69 C70 1.378(4) . ?
C70 C71 1.377(4) . ?
C71 C72 1.381(4) . ?
C73 C74 1.384(4) . ?
C73 C78 1.391(4) . ?
C74 C75 1.383(5) . ?
C75 C76 1.357(6) . ?
C76 C77 1.378(5) . ?
C77 C78 1.389(4) . ?
O1 C79 1.435(5) . ?
O1 C82 1.453(5) . ?
C79 C80 1.519(5) . ?
C80 C81 1.520(5) . ?
C81 C82 1.511(5) . ?
O1A C79A 1.442(14) . ?
O1A C82A 1.471(14) . ?
C79A C80A 1.511(14) . ?
C80A C81A 1.503(16) . ?
C81A C82A 1.499(15) . ?
O2 C83 1.421(5) . ?
O2 C86 1.441(5) . ?
C83 C84 1.514(5) . ?
C84 C85 1.513(6) . ?
C85 C86 1.510(6) . ?
O2A C83A 1.442(14) . ?
O2A C86A 1.450(13) . ?
C83A C84A 1.550(15) . ?
C84A C85A 1.488(16) . ?
C85A C86A 1.526(14) . ?
O3 C90 1.440(7) . ?
O3 C87 1.450(10) . ?
C87 C88 1.508(10) . ?
C88 C89 1.475(12) . ?
C89 C90 1.517(11) . ?
O3A C90A 1.435(9) . ?
O3A C87A 1.477(11) . ?
C87A C88A 1.488(11) . ?
C88A C89A 1.528(14) . ?
C89A C90A 1.513(12) . ?
Cl1 C91 1.762(10) . ?
Cl2 C91 1.752(10) . ?

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
P5 S5 Ni1 99.23(3) . . ?
N4 Ni1 N7 94.7(3) . . ?
N4 Ni1 N1 99.1(8) . . ?
N7 Ni1 N1 94.69(8) . . ?
N7 Ni1 N4A 93.3(5) . . ?
N1 Ni1 N4A 98.0(12) . . ?
N7 Ni1 S3A 171.4(3) . . ?
N1 Ni1 S3A 93.9(3) . . ?
N4A Ni1 S3A 85.9(5) . . ?
N4 Ni1 S3 88.1(3) . . ?
N7 Ni1 S3 174.5(2) . . ?
N1 Ni1 S3 89.5(2) . . ?
N7 Ni1 S1A 88.6(8) . . ?
N1 Ni1 S1A 86.0(4) . . ?
N4A Ni1 S1A 175.4(11) . . ?
S3A Ni1 S1A 91.5(8) . . ?
N4 Ni1 S1 172.0(6) . . ?
N7 Ni1 S1 90.9(3) . . ?
N1 Ni1 S1 86.08(14) . . ?
S3 Ni1 S1 85.9(3) . . ?
N4 Ni1 S5 87.7(8) . . ?
N7 Ni1 S5 86.40(6) . . ?
N1 Ni1 S5 172.96(6) . . ?
N4A Ni1 S5 88.9(12) . . ?
S3A Ni1 S5 85.0(3) . . ?
S3 Ni1 S5 89.0(2) . . ?
S1A Ni1 S5 87.1(4) . . ?
S1 Ni1 S5 86.95(13) . . ?
N4 Ni1 K1 56.2(6) . . ?
N7 Ni1 K1 61.21(5) . . ?
N1 Ni1 K1 60.48(6) . . ?
N4A Ni1 K1 54.4(8) . . ?
S3A Ni1 K1 124.2(3) . . ?
S3 Ni1 K1 124.1(2) . . ?
S1A Ni1 K1 130.0(6) . . ?
S1 Ni1 K1 131.68(18) . . ?
S5 Ni1 K1 125.66(2) . . ?
O2A K1 N5A 77.6(8) 2_665 . ?
O2A K1 N2 109.1(3) 2_665 . ?
N5A K1 N2 90.2(4) . . ?
O2 K1 N2 98.79(8) . . ?
O2A K1 O2A 103.8(4) 2_665 . ?
N5A K1 O2A 157.7(6) . . ?
N2 K1 O2A 109.9(3) . . ?
O2 K1 O1 73.72(10) . . ?
N2 K1 O1 168.52(10) . . ?
O2 K1 N5 167.6(4) . . ?
N2 K1 N5 88.2(3) . . ?
O1 K1 N5 97.7(3) . . ?
O2A K1 O1A 87.3(8) 2_665 . ?
N5A K1 O1A 88.6(8) . . ?
N2 K1 O1A 163.0(6) . . ?
O2A K1 O1A 69.3(7) . . ?
O2 K1 O2 106.02(8) . 2_665 ?
N2 K1 O2 119.30(8) . 2_665 ?
O1 K1 O2 71.69(10) . 2_665 ?
N5 K1 O2 79.0(4) . 2_665 ?
O2A K1 N8 157.4(4) 2_665 . ?
N5A K1 N8 81.5(6) . . ?
O2 K1 N8 92.08(8) . . ?
N2 K1 N8 79.24(6) . . ?
O2A K1 N8 92.4(4) . . ?
O1 K1 N8 92.17(9) . . ?
N5 K1 N8 79.1(4) . . ?
O1A K1 N8 83.8(6) . . ?
O2 K1 N8 150.60(8) 2_665 . ?
O2A K1 N4A 86.9(7) 2_665 . ?
N5A K1 N4A 25.0(4) . . ?
N2 K1 N4A 65.2(5) . . ?
O2A K1 N4A 169.3(6) . . ?
O1A K1 N4A 112.4(8) . . ?
N8 K1 N4A 77.5(6) . . ?
O2 K1 O1 68.64(9) . 2_665 ?
N2 K1 O1 72.53(7) . 2_665 ?
O1 K1 O1 111.54(7) . 2_665 ?
N5 K1 O1 123.5(4) . 2_665 ?
O2 K1 O1 67.04(9) 2_665 2_665 ?
N8 K1 O1 142.27(8) . 2_665 ?
C2 P2 C21 103.65(12) . . ?
C2 P2 C15A 105.5(14) . . ?
C21 P2 C15A 108.4(6) . . ?
C2 P2 C15 104.9(3) . . ?
C21 P2 C15 102.89(19) . . ?
C2 P2 S2 114.98(9) . . ?
C21 P2 S2 114.43(10) . . ?
C15A P2 S2 109.3(10) . . ?
C15 P2 S2 114.6(3) . . ?
C54 P6 C73 102.65(11) . . ?
C54 P6 C67 105.79(11) . . ?
C73 P6 C67 105.61(11) . . ?
C54 P6 S6 114.35(8) . . ?
C73 P6 S6 115.04(9) . . ?
C67 P6 S6 112.39(9) . . ?
N2 N1 C1 108.61(19) . . ?
N2 N1 Ni1 122.58(16) . . ?
C1 N1 Ni1 128.12(16) . . ?
N2 N1 K1 52.54(12) . . ?
C1 N1 K1 134.13(16) . . ?
Ni1 N1 K1 87.86(7) . . ?
N3 N2 N1 109.63(19) . . ?
N3 N2 K1 121.82(15) . . ?
N1 N2 K1 104.96(14) . . ?
N2 N3 C2 108.0(2) . . ?
N8 N7 C53 108.76(19) . . ?
N8 N7 Ni1 122.82(15) . . ?
C53 N7 Ni1 126.40(16) . . ?
N8 N7 K1 57.73(11) . . ?
C53 N7 K1 136.45(15) . . ?
Ni1 N7 K1 87.16(6) . . ?
N7 N8 N9 109.66(18) . . ?
N7 N8 K1 99.46(13) . . ?
N9 N8 K1 126.64(15) . . ?
N8 N9 C54 107.65(19) . . ?
N1 C1 C2 105.9(2) . . ?
N1 C1 P1A 116.2(5) . . ?
C2 C1 P1A 137.5(5) . . ?
N1 C1 P1 117.5(2) . . ?
C2 C1 P1 136.4(2) . . ?
N3 C2 C1 107.8(2) . . ?
N3 C2 P2 119.07(18) . . ?
C1 C2 P2 133.0(2) . . ?
P1 S1 Ni1 100.5(2) . . ?
C1 P1 C3 108.6(2) . . ?
C1 P1 C9 110.4(3) . . ?
C3 P1 C9 108.7(3) . . ?
C1 P1 S1 107.5(2) . . ?
C3 P1 S1 110.2(3) . . ?
C9 P1 S1 111.4(3) . . ?
C4 C3 C8 119.9(4) . . ?
C4 C3 P1 117.9(4) . . ?
C8 C3 P1 121.9(4) . . ?
C3 C4 C5 120.0(5) . . ?
C6 C5 C4 119.7(5) . . ?
C7 C6 C5 120.8(4) . . ?
C6 C7 C8 120.3(4) . . ?
C7 C8 C3 119.4(5) . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 P1 117.9(4) . . ?
C10 C9 P1 122.3(4) . . ?
C11 C10 C9 119.3(5) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C14 120.1(5) . . ?
C9 C14 C13 120.2(4) . . ?
P1A S1A Ni1 99.2(6) . . ?
C1 P1A C3A 108.8(7) . . ?
C1 P1A C9A 104.3(10) . . ?
C3A P1A C9A 111.3(9) . . ?
C1 P1A S1A 108.6(7) . . ?
C3A P1A S1A 112.1(11) . . ?
C9A P1A S1A 111.4(10) . . ?
C4A C3A C8A 121.3(12) . . ?
C4A C3A P1A 121.4(11) . . ?
C8A C3A P1A 116.9(10) . . ?
C3A C4A C5A 118.8(13) . . ?
C6A C5A C4A 120.6(13) . . ?
C7A C6A C5A 120.2(13) . . ?
C6A C7A C8A 120.6(12) . . ?
C3A C8A C7A 118.6(12) . . ?
C14A C9A C10A 120.8(12) . . ?
C14A C9A P1A 118.0(11) . . ?
C10A C9A P1A 121.2(11) . . ?
C11A C10A C9A 118.9(12) . . ?
C12A C11A C10A 120.9(12) . . ?
C11A C12A C13A 120.8(13) . . ?
C12A C13A C14A 119.4(13) . . ?
C9A C14A C13A 118.8(13) . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 P2 119.8(5) . . ?
C20 C15 P2 121.9(4) . . ?
C15 C16 C17 120.6(5) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 119.9(4) . . ?
C18 C19 C20 120.1(4) . . ?
C19 C20 C15 120.7(4) . . ?
C20A C15A C16A 120.6(9) . . ?
C20A C15A P2 119.7(10) . . ?
C16A C15A P2 119.4(10) . . ?
C15A C16A C17A 118.7(11) . . ?
C18A C17A C16A 121.7(12) . . ?
C19A C18A C17A 119.0(12) . . ?
C18A C19A C20A 120.1(11) . . ?
C15A C20A C19A 119.8(11) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P2 121.8(2) . . ?
C22 C21 P2 119.3(2) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 120.5(3) . . ?
C24 C25 C26 119.6(4) . . ?
C21 C26 C25 120.7(3) . . ?
P3 S3 Ni1 97.7(4) . . ?
C27 P3 C35 109.3(5) . . ?
C27 P3 C29 107.0(7) . . ?
C35 P3 C29 109.0(6) . . ?
C27 P3 S3 108.4(5) . . ?
C35 P3 S3 109.3(4) . . ?
C29 P3 S3 113.6(5) . . ?
C41 P4 C28 104.7(5) . . ?
C41 P4 C47 106.7(7) . . ?
C28 P4 C47 102.8(6) . . ?
C41 P4 S4 112.8(4) . . ?
C28 P4 S4 116.2(5) . . ?
C47 P4 S4 112.7(5) . . ?
N5 N4 C27 107.7(7) . . ?
N5 N4 Ni1 122.0(11) . . ?
C27 N4 Ni1 124.7(9) . . ?
N5 N4 K1 61.9(9) . . ?
C27 N4 K1 134.1(15) . . ?
Ni1 N4 K1 92.6(5) . . ?
N6 N5 N4 110.2(8) . . ?
N6 N5 K1 126.1(11) . . ?
N4 N5 K1 93.7(10) . . ?
N5 N6 C28 107.8(7) . . ?
N4 C27 C28 106.9(6) . . ?
N4 C27 P3 114.8(6) . . ?
C28 C27 P3 138.1(7) . . ?
N6 C28 C27 107.4(7) . . ?
N6 C28 P4 116.4(7) . . ?
C27 C28 P4 135.2(7) . . ?
C30 C29 C34 119.7(8) . . ?
C30 C29 P3 120.1(7) . . ?
C34 C29 P3 120.1(7) . . ?
C29 C30 C31 119.1(9) . . ?
C32 C31 C30 121.2(9) . . ?
C33 C32 C31 119.8(8) . . ?
C32 C33 C34 119.8(8) . . ?
C33 C34 C29 120.2(8) . . ?
C36 C35 C40 120.4(7) . . ?
C36 C35 P3 121.6(5) . . ?
C40 C35 P3 117.7(6) . . ?
C35 C36 C37 119.5(5) . . ?
C38 C37 C36 120.2(5) . . ?
C39 C38 C37 120.7(6) . . ?
C38 C39 C40 120.0(8) . . ?
C39 C40 C35 119.1(9) . . ?
C42 C41 C46 118.1(7) . . ?
C42 C41 P4 117.3(6) . . ?
C46 C41 P4 124.0(6) . . ?
C43 C42 C41 119.5(6) . . ?
C44 C43 C42 121.9(6) . . ?
C43 C44 C45 119.3(6) . . ?
C44 C45 C46 119.3(7) . . ?
C41 C46 C45 121.3(7) . . ?
C48 C47 C52 119.2(7) . . ?
C48 C47 P4 119.7(7) . . ?
C52 C47 P4 121.1(7) . . ?
C49 C48 C47 120.8(8) . . ?
C50 C49 C48 119.5(7) . . ?
C49 C50 C51 120.5(7) . . ?
C50 C51 C52 120.1(8) . . ?
C51 C52 C47 119.8(7) . . ?
P3A S3A Ni1 100.5(6) . . ?
C27A P3A C35A 107.4(8) . . ?
C27A P3A C29A 107.1(11) . . ?
C35A P3A C29A 111.9(10) . . ?
C27A P3A S3A 108.9(8) . . ?
C35A P3A S3A 111.2(7) . . ?
C29A P3A S3A 110.1(7) . . ?
C28A P4A C41A 104.1(8) . . ?
C28A P4A C47A 104.7(10) . . ?
C41A P4A C47A 107.7(11) . . ?
C28A P4A S4A 118.1(9) . . ?
C41A P4A S4A 110.9(7) . . ?
C47A P4A S4A 110.5(8) . . ?
N5A N4A C27A 108.5(11) . . ?
N5A N4A Ni1 122.1(17) . . ?
C27A N4A Ni1 124.3(14) . . ?
N5A N4A K1 59.7(14) . . ?
C27A N4A K1 136(2) . . ?
Ni1 N4A K1 92.1(7) . . ?
N6A N5A N4A 110.0(12) . . ?
N6A N5A K1 129.0(18) . . ?
N4A N5A K1 95.4(17) . . ?
N5A N6A C28A 107.2(11) . . ?
N4A C27A C28A 105.9(10) . . ?
N4A C27A P3A 115.1(10) . . ?
C28A C27A P3A 139.0(11) . . ?
N6A C28A C27A 108.3(10) . . ?
N6A C28A P4A 117.1(10) . . ?
C27A C28A P4A 134.1(10) . . ?
C34A C29A C30A 119.2(12) . . ?
C34A C29A P3A 121.7(12) . . ?
C30A C29A P3A 117.9(11) . . ?
C31A C30A C29A 120.3(13) . . ?
C32A C31A C30A 120.1(13) . . ?
C31A C32A C33A 120.3(13) . . ?
C32A C33A C34A 119.7(12) . . ?
C29A C34A C33A 119.7(12) . . ?
C36A C35A C40A 119.8(9) . . ?
C36A C35A P3A 125.0(8) . . ?
C40A C35A P3A 115.0(9) . . ?
C35A C36A C37A 120.2(7) . . ?
C38A C37A C36A 119.5(7) . . ?
C39A C38A C37A 120.3(9) . . ?
C38A C39A C40A 120.7(12) . . ?
C39A C40A C35A 119.3(13) . . ?
C46A C41A C42A 119.1(10) . . ?
C46A C41A P4A 121.5(10) . . ?
C42A C41A P4A 119.3(9) . . ?
C41A C42A C43A 120.3(10) . . ?
C44A C43A C42A 120.7(11) . . ?
C43A C44A C45A 118.8(11) . . ?
C44A C45A C46A 121.8(11) . . ?
C41A C46A C45A 118.8(11) . . ?
C52A C47A C48A 119.4(11) . . ?
C52A C47A P4A 122.8(11) . . ?
C48A C47A P4A 117.7(11) . . ?
C49A C48A C47A 119.4(12) . . ?
C50A C49A C48A 120.9(12) . . ?
C49A C50A C51A 120.7(11) . . ?
C50A C51A C52A 119.4(11) . . ?
C47A C52A C51A 120.0(12) . . ?
N7 C53 C54 105.9(2) . . ?
N7 C53 P5 117.35(17) . . ?
C54 C53 P5 136.65(18) . . ?
N9 C54 C53 108.0(2) . . ?
N9 C54 P6 120.52(18) . . ?
C53 C54 P6 131.02(18) . . ?
C55 P5 C53 108.6(6) . . ?
C53 P5 C61A 110.4(4) . . ?
C53 P5 C55A 105.0(5) . . ?
C61A P5 C55A 107.7(6) . . ?
C55 P5 C61 111.5(7) . . ?
C53 P5 C61 110.7(5) . . ?
C55 P5 S5 112.3(11) . . ?
C53 P5 S5 108.20(8) . . ?
C61A P5 S5 114.7(3) . . ?
C55A P5 S5 110.4(9) . . ?
C61 P5 S5 105.4(4) . . ?
C56 C55 C60 120.9(9) . . ?
C56 C55 P5 122.2(8) . . ?
C60 C55 P5 116.4(9) . . ?
C55 C56 C57 118.8(9) . . ?
C58 C57 C56 121.2(9) . . ?
C57 C58 C59 119.7(10) . . ?
C58 C59 C60 120.1(9) . . ?
C55 C60 C59 119.0(9) . . ?
C66 C61 C62 118.7(7) . . ?
C66 C61 P5 121.3(7) . . ?
C62 C61 P5 119.9(7) . . ?
C63 C62 C61 121.1(7) . . ?
C64 C63 C62 119.5(7) . . ?
C63 C64 C65 120.6(7) . . ?
C64 C65 C66 119.9(7) . . ?
C61 C66 C65 120.1(8) . . ?
C60A C55A C56A 118.9(7) . . ?
C60A C55A P5 119.9(7) . . ?
C56A C55A P5 121.1(8) . . ?
C57A C56A C55A 120.3(8) . . ?
C58A C57A C56A 119.9(8) . . ?
C59A C58A C57A 119.9(8) . . ?
C60A C59A C58A 120.7(8) . . ?
C59A C60A C55A 120.2(7) . . ?
C62A C61A C66A 120.4(6) . . ?
C62A C61A P5 115.0(5) . . ?
C66A C61A P5 124.4(6) . . ?
C61A C62A C63A 120.2(6) . . ?
C64A C63A C62A 119.5(6) . . ?
C65A C64A C63A 120.1(6) . . ?
C64A C65A C66A 121.0(6) . . ?
C61A C66A C65A 118.7(6) . . ?
C68 C67 C72 119.5(2) . . ?
C68 C67 P6 119.23(19) . . ?
C72 C67 P6 121.2(2) . . ?
C69 C68 C67 119.7(3) . . ?
C70 C69 C68 120.2(3) . . ?
C71 C70 C69 120.1(3) . . ?
C70 C71 C72 120.5(3) . . ?
C71 C72 C67 120.0(3) . . ?
C74 C73 C78 119.2(3) . . ?
C74 C73 P6 119.3(2) . . ?
C78 C73 P6 121.4(2) . . ?
C75 C74 C73 120.2(3) . . ?
C76 C75 C74 120.6(3) . . ?
C75 C76 C77 120.1(3) . . ?
C76 C77 C78 120.2(3) . . ?
C77 C78 C73 119.6(3) . . ?
C79 O1 C82 101.9(3) . . ?
C79 O1 K1 99.6(2) . . ?
C82 O1 K1 147.5(3) . . ?
C79 O1 K1 144.9(3) . 2_665 ?
C82 O1 K1 104.7(2) . 2_665 ?
K1 O1 K1 68.46(7) . 2_665 ?
O1 C79 C80 107.5(4) . . ?
O1 C79 K1 55.79(18) . . ?
C80 C79 K1 121.8(3) . . ?
C79 C80 C81 103.8(4) . . ?
C82 C81 C80 103.8(3) . . ?
O1 C82 C81 106.9(3) . . ?
C79A O1A C82A 100.0(13) . . ?
C79A O1A K1 99.4(11) . . ?
C82A O1A K1 160.2(14) . . ?
O1A C79A C80A 112.6(13) . . ?
O1A C79A K1 56.0(9) . . ?
C80A C79A K1 159(2) . . ?
C81A C80A C79A 103.8(12) . . ?
C82A C81A C80A 103.3(13) . . ?
O1A C82A C81A 110.0(15) . . ?
C83 O2 C86 105.1(3) . . ?
C83 O2 K1 110.3(2) . . ?
C86 O2 K1 111.8(3) . . ?
C83 O2 K1 123.7(2) . 2_665 ?
C86 O2 K1 125.8(2) . 2_665 ?
K1 O2 K1 73.99(8) . 2_665 ?
O2 C83 C84 104.5(3) . . ?
O2 C83 K1 47.37(18) . . ?
C84 C83 K1 92.2(2) . . ?
C85 C84 C83 102.2(3) . . ?
C86 C85 C84 104.9(3) . . ?
O2 C86 C85 106.7(3) . . ?
C83A O2A C86A 103.9(12) . . ?
C83A O2A K1 100.7(13) . . ?
C86A O2A K1 121.5(14) . . ?
K1 O2A K1 76.2(4) 2_665 . ?
O2A C83A C84A 106.3(13) . . ?
O2A C83A K1 54.5(11) . . ?
C84A C83A K1 107.7(15) . . ?
C85A C84A C83A 100.6(13) . . ?
C84A C85A C86A 100.8(12) . . ?
O2A C86A C85A 110.8(12) . . ?
C90 O3 C87 109.1(6) . . ?
O3 C87 C88 105.8(7) . . ?
C89 C88 C87 106.7(7) . . ?
C88 C89 C90 102.4(8) . . ?
O3 C90 C89 106.9(7) . . ?
C90A O3A C87A 106.0(7) . . ?
O3A C87A C88A 109.8(8) . . ?
C87A C88A C89A 101.4(8) . . ?
C90A C89A C88A 103.7(9) . . ?
O3A C90A C89A 103.6(9) . . ?
Cl2 C91 Cl1 108.8(11) . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.065

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
####################################################################### 
# 
# 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_Comp6
_database_code_depnum_ccdc_archive 'CCDC 1892076'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C172 H152 K2 N18 Ni2 O4 P12 Se12, 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 K2 N18 Ni2 O6 P12 Se12'
_chemical_formula_weight         4194.09

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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   16.1143(3)
_cell_length_b                   16.3352(3)
_cell_length_c                   20.6585(4)
_cell_angle_alpha                67.6080(10)
_cell_angle_beta                 89.7130(10)
_cell_angle_gamma                62.4130(10)
_cell_volume                     4357.72(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.92

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    2.942
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7398
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_process_details   'Sadabs 2008/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'incoatec IuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            64282
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.090
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19979
_reflns_number_gt                15603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+5.8304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19979
_refine_ls_number_parameters     1711
_refine_ls_number_restraints     4424
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_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
Se1 Se 0.88582(2) 0.45087(2) 0.16406(2) 0.02148(7) Uani 1 1 d . . . . .
Se3 Se 0.95456(2) 0.63720(2) 0.11982(2) 0.03189(8) Uani 1 1 d . . . . .
Se5 Se 0.71675(2) 0.69886(2) 0.13588(2) 0.01725(6) Uani 1 1 d . . . . .
Se6 Se 0.48863(2) 0.54090(2) 0.35108(2) 0.02248(7) Uani 1 1 d . . . . .
Ni1 Ni 0.88219(2) 0.56600(3) 0.22246(2) 0.01556(8) Uani 1 1 d . . . . .
K1 K 0.95276(4) 0.51398(5) 0.41921(3) 0.02218(14) Uani 1 1 d D . . . .
P1 P 1.02603(5) 0.32572(6) 0.22060(4) 0.02017(16) Uani 1 1 d D . . . .
P3 P 0.94248(5) 0.75586(6) 0.14653(5) 0.02754(19) Uani 1 1 d . . . . .
P5 P 0.63753(5) 0.64008(5) 0.20320(4) 0.01986(16) Uani 1 1 d D . . . .
P6 P 0.62511(5) 0.42081(5) 0.36031(4) 0.01428(14) Uani 1 1 d D . . . .
N1 N 1.01592(16) 0.45099(17) 0.28102(13) 0.0173(5) Uani 1 1 d . . . . .
N2 N 1.06659(16) 0.46358(18) 0.32364(13) 0.0195(5) Uani 1 1 d . . . . .
N3 N 1.15706(16) 0.38747(18) 0.34491(13) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.86902(16) 0.67706(17) 0.25423(13) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.81714(16) 0.69401(17) 0.30328(13) 0.0193(5) Uani 1 1 d . . . . .
N6 N 0.78372(17) 0.78987(18) 0.29464(14) 0.0220(5) Uani 1 1 d . . . . .
N7 N 0.81081(15) 0.51515(16) 0.29516(12) 0.0147(5) Uani 1 1 d . . . . .
N8 N 0.85810(16) 0.43610(17) 0.35911(12) 0.0168(5) Uani 1 1 d . . . . .
N9 N 0.80142(16) 0.39944(17) 0.38855(12) 0.0171(5) Uani 1 1 d . . . . .
C1 C 1.07470(19) 0.3632(2) 0.27466(15) 0.0172(6) Uani 1 1 d . . . . .
C2 C 1.16477(18) 0.3237(2) 0.31573(15) 0.0156(6) Uani 1 1 d . . . . .
C3 C 1.0148(3) 0.2158(6) 0.2747(5) 0.0279(14) Uani 0.562(9) 1 d D U P A 1
C4 C 0.9944(5) 0.2056(6) 0.3402(5) 0.0280(11) Uani 0.562(9) 1 d D U P A 1
H4 H 0.987139 0.254936 0.356744 0.034 Uiso 0.562(9) 1 calc R U P A 1
C5 C 0.9841(5) 0.1218(6) 0.3834(5) 0.0338(15) Uani 0.562(9) 1 d D U P A 1
H5 H 0.970400 0.113067 0.429619 0.041 Uiso 0.562(9) 1 calc R U P A 1
C6 C 0.9944(5) 0.0528(6) 0.3570(5) 0.0364(15) Uani 0.562(9) 1 d D U P A 1
H6 H 0.986637 -0.003622 0.385386 0.044 Uiso 0.562(9) 1 calc R U P A 1
C7 C 1.0152(5) 0.0626(5) 0.2914(4) 0.0372(13) Uani 0.562(9) 1 d D U P A 1
H7 H 1.021805 0.013363 0.274933 0.045 Uiso 0.562(9) 1 calc R U P A 1
C8 C 1.0269(5) 0.1435(5) 0.2488(5) 0.0330(13) Uani 0.562(9) 1 d D U P A 1
H8 H 1.042601 0.150381 0.203324 0.040 Uiso 0.562(9) 1 calc R U P A 1
C9 C 1.1001(8) 0.3010(7) 0.1545(5) 0.0239(14) Uani 0.562(9) 1 d D U P A 1
C10 C 1.1754(5) 0.2034(6) 0.1668(5) 0.0293(15) Uani 0.562(9) 1 d D U P A 1
H10 H 1.190391 0.146824 0.211209 0.035 Uiso 0.562(9) 1 calc R U P A 1
C11 C 1.2278(5) 0.1890(6) 0.1149(4) 0.0334(15) Uani 0.562(9) 1 d D U P A 1
H11 H 1.277461 0.122619 0.123126 0.040 Uiso 0.562(9) 1 calc R U P A 1
C12 C 1.2076(6) 0.2716(6) 0.0511(4) 0.0313(14) Uani 0.562(9) 1 d D U P A 1
H12 H 1.243756 0.261624 0.015596 0.038 Uiso 0.562(9) 1 calc R U P A 1
C13 C 1.1356(5) 0.3685(6) 0.0382(4) 0.0332(14) Uani 0.562(9) 1 d D U P A 1
H13 H 1.123334 0.425088 -0.005296 0.040 Uiso 0.562(9) 1 calc R U P A 1
C14 C 1.0814(5) 0.3827(6) 0.0889(4) 0.0281(13) Uani 0.562(9) 1 d D U P A 1
H14 H 1.030385 0.449119 0.079197 0.034 Uiso 0.562(9) 1 calc R U P A 1
C3A C 1.0203(7) 0.2156(8) 0.2823(6) 0.0268(15) Uani 0.438(9) 1 d D U P A 2
C4A C 1.0126(7) 0.2021(9) 0.3523(6) 0.0280(11) Uani 0.438(9) 1 d D U P A 2
H4A H 1.023390 0.242734 0.370200 0.034 Uiso 0.438(9) 1 calc R U P A 2
C5A C 0.9895(9) 0.1309(9) 0.3964(7) 0.0373(18) Uani 0.438(9) 1 d D U P A 2
H5A H 0.983340 0.124165 0.443640 0.045 Uiso 0.438(9) 1 calc R U P A 2
C6A C 0.9751(8) 0.0688(8) 0.3719(6) 0.0384(17) Uani 0.438(9) 1 d D U P A 2
H6A H 0.962600 0.017382 0.402968 0.046 Uiso 0.438(9) 1 calc R U P A 2
C7A C 0.9793(8) 0.0830(7) 0.3016(5) 0.0388(16) Uani 0.438(9) 1 d D U P A 2
H7A H 0.970031 0.041111 0.284178 0.047 Uiso 0.438(9) 1 calc R U P A 2
C8A C 0.9970(7) 0.1588(7) 0.2572(6) 0.0364(16) Uani 0.438(9) 1 d D U P A 2
H8A H 0.993228 0.172796 0.207906 0.044 Uiso 0.438(9) 1 calc R U P A 2
C9A C 1.1066(11) 0.2861(9) 0.1656(7) 0.0254(17) Uani 0.438(9) 1 d D U P A 2
C10A C 1.1569(7) 0.1852(8) 0.1764(6) 0.0271(16) Uani 0.438(9) 1 d D U P A 2
H10A H 1.157026 0.132475 0.217426 0.032 Uiso 0.438(9) 1 calc R U P A 2
C11A C 1.2069(7) 0.1640(7) 0.1252(5) 0.0336(17) Uani 0.438(9) 1 d D U P A 2
H11A H 1.239928 0.095591 0.130376 0.040 Uiso 0.438(9) 1 calc R U P A 2
C12A C 1.2106(8) 0.2383(8) 0.0673(6) 0.0339(17) Uani 0.438(9) 1 d D U P A 2
H12A H 1.246711 0.220835 0.033469 0.041 Uiso 0.438(9) 1 calc R U P A 2
C13A C 1.1621(7) 0.3386(8) 0.0578(5) 0.0324(15) Uani 0.438(9) 1 d D U P A 2
H13A H 1.164599 0.390440 0.017681 0.039 Uiso 0.438(9) 1 calc R U P A 2
C14A C 1.1084(7) 0.3630(8) 0.1086(5) 0.0270(15) Uani 0.438(9) 1 d D U P A 2
H14A H 1.074379 0.431430 0.103336 0.032 Uiso 0.438(9) 1 calc R U P A 2
C15 C 1.3195(2) 0.2550(2) 0.24638(15) 0.0216(6) Uani 1 1 d D . . B 1
C16 C 1.3836(2) 0.1821(3) 0.22558(18) 0.0309(7) Uani 1 1 d . . . B 1
H16 H 1.404458 0.111896 0.253786 0.037 Uiso 1 1 calc R U . B 1
C17 C 1.4175(3) 0.2108(3) 0.1640(2) 0.0395(9) Uani 1 1 d . . . B 1
H17 H 1.461626 0.160222 0.150206 0.047 Uiso 1 1 calc R U . B 1
C18 C 1.3877(3) 0.3117(3) 0.12278(19) 0.0426(10) Uani 1 1 d . . . B 1
H18 H 1.410903 0.330934 0.080373 0.051 Uiso 1 1 calc R U . B 1
C19 C 1.3238(3) 0.3856(3) 0.1428(2) 0.0413(9) Uani 1 1 d . . . B 1
H19 H 1.303836 0.455526 0.114512 0.050 Uiso 1 1 calc R U . B 1
C20 C 1.2890(2) 0.3574(3) 0.20405(19) 0.0341(8) Uani 1 1 d . . . B 1
H20 H 1.244066 0.408315 0.217252 0.041 Uiso 1 1 calc R U . B 1
C21 C 1.3622(4) 0.2155(12) 0.3912(6) 0.0169(18) Uani 0.593(14) 1 d D U P B 1
C22 C 1.3753(6) 0.3004(7) 0.3726(5) 0.0245(15) Uani 0.593(14) 1 d . U P B 1
H22 H 1.341370 0.358868 0.328382 0.029 Uiso 0.593(14) 1 calc R U P B 1
C23 C 1.4380(6) 0.2974(7) 0.4196(5) 0.0263(15) Uani 0.593(14) 1 d . U P B 1
H23 H 1.447133 0.354463 0.407917 0.032 Uiso 0.593(14) 1 calc R U P B 1
C24 C 1.4882(6) 0.2114(7) 0.4840(6) 0.0332(19) Uani 0.593(14) 1 d . U P B 1
H24 H 1.532132 0.209573 0.515786 0.040 Uiso 0.593(14) 1 calc R U P B 1
C25 C 1.4749(6) 0.1300(6) 0.5019(5) 0.0424(19) Uani 0.593(14) 1 d . U P B 1
H25 H 1.509240 0.071611 0.546051 0.051 Uiso 0.593(14) 1 calc R U P B 1
C26 C 1.4098(6) 0.1319(7) 0.4547(5) 0.0340(18) Uani 0.593(14) 1 d . U P B 1
H26 H 1.399489 0.075526 0.467274 0.041 Uiso 0.593(14) 1 calc R U P B 1
C21A C 1.3531(8) 0.2120(19) 0.3999(10) 0.021(2) Uani 0.407(14) 1 d D U P B 2
C22A C 1.3962(10) 0.2722(12) 0.3842(8) 0.036(2) Uani 0.407(14) 1 d . U P B 2
H22A H 1.383519 0.320559 0.336319 0.044 Uiso 0.407(14) 1 calc R U P B 2
C23A C 1.4589(9) 0.2628(12) 0.4384(8) 0.035(2) Uani 0.407(14) 1 d . U P B 2
H23A H 1.483700 0.308053 0.427376 0.042 Uiso 0.407(14) 1 calc R U P B 2
C24A C 1.4824(10) 0.1895(10) 0.5050(8) 0.032(2) Uani 0.407(14) 1 d . U P B 2
H24A H 1.528973 0.177573 0.540634 0.038 Uiso 0.407(14) 1 calc R U P B 2
C25A C 1.4397(10) 0.1344(9) 0.5201(7) 0.036(2) Uani 0.407(14) 1 d . U P B 2
H25A H 1.450701 0.088176 0.568394 0.043 Uiso 0.407(14) 1 calc R U P B 2
C26A C 1.3795(9) 0.1413(10) 0.4683(7) 0.028(2) Uani 0.407(14) 1 d . U P B 2
H26A H 1.355995 0.094744 0.481306 0.034 Uiso 0.407(14) 1 calc R U P B 2
P2 P 1.28051(5) 0.21583(5) 0.32996(4) 0.01659(15) Uani 1 1 d D . . . .
Se2 Se 1.28153(2) 0.07627(2) 0.36289(2) 0.02099(7) Uani 1 1 d . . . . .
C27 C 0.87050(19) 0.7637(2) 0.21293(17) 0.0222(6) Uani 1 1 d . . . . .
C28 C 0.8158(2) 0.8353(2) 0.23902(18) 0.0237(7) Uani 1 1 d D . . . .
C29 C 1.0577(6) 0.7279(8) 0.1792(5) 0.0275(16) Uani 0.612(4) 1 d D U P C 1
C30 C 1.1402(4) 0.6441(5) 0.1798(3) 0.0368(13) Uani 0.612(4) 1 d D U P C 1
H30 H 1.135266 0.602001 0.160343 0.044 Uiso 0.612(4) 1 calc R U P C 1
C31 C 1.2298(4) 0.6220(5) 0.2090(3) 0.0452(15) Uani 0.612(4) 1 d D U P C 1
H31 H 1.286212 0.565761 0.208573 0.054 Uiso 0.612(4) 1 calc R U P C 1
C32 C 1.2361(5) 0.6810(6) 0.2378(5) 0.0495(18) Uani 0.612(4) 1 d D U P C 1
H32 H 1.297565 0.665238 0.257696 0.059 Uiso 0.612(4) 1 calc R U P C 1
C33 C 1.1554(5) 0.7643(7) 0.2391(4) 0.0495(17) Uani 0.612(4) 1 d D U P C 1
H33 H 1.161210 0.804694 0.259841 0.059 Uiso 0.612(4) 1 calc R U P C 1
C34 C 1.0650(5) 0.7873(6) 0.2091(4) 0.0435(15) Uani 0.612(4) 1 d D U P C 1
H34 H 1.008830 0.843842 0.209353 0.052 Uiso 0.612(4) 1 calc R U P C 1
C35 C 0.8864(7) 0.8730(7) 0.0618(4) 0.0228(18) Uani 0.612(4) 1 d D U P C 1
C36 C 0.9411(4) 0.9109(4) 0.0229(3) 0.0332(12) Uani 0.612(4) 1 d D U P C 1
H36 H 1.007773 0.878585 0.041012 0.040 Uiso 0.612(4) 1 calc R U P C 1
C37 C 0.8982(4) 0.9960(4) -0.0424(3) 0.0400(14) Uani 0.612(4) 1 d D U P C 1
H37 H 0.935664 1.021531 -0.069364 0.048 Uiso 0.612(4) 1 calc R U P C 1
C38 C 0.8018(5) 1.0432(5) -0.0679(4) 0.0403(16) Uani 0.612(4) 1 d D U P C 1
H38 H 0.772339 1.102849 -0.111965 0.048 Uiso 0.612(4) 1 calc R U P C 1
C39 C 0.7472(9) 1.0052(11) -0.0305(8) 0.032(2) Uani 0.612(4) 1 d D U P C 1
H39 H 0.680302 1.038782 -0.048450 0.039 Uiso 0.612(4) 1 calc R U P C 1
C40 C 0.7900(9) 0.9179(11) 0.0335(9) 0.0257(19) Uani 0.612(4) 1 d D U P C 1
H40 H 0.753387 0.888849 0.057920 0.031 Uiso 0.612(4) 1 calc R U P C 1
C29A C 1.0565(9) 0.7409(14) 0.1905(9) 0.029(2) Uani 0.388(4) 1 d D U P C 2
C30A C 1.1341(6) 0.7026(9) 0.1610(5) 0.0395(19) Uani 0.388(4) 1 d D U P C 2
H30A H 1.129282 0.682042 0.124592 0.047 Uiso 0.388(4) 1 calc R U P C 2
C31A C 1.2193(6) 0.6939(9) 0.1843(6) 0.049(2) Uani 0.388(4) 1 d D U P C 2
H31A H 1.271657 0.671660 0.161728 0.059 Uiso 0.388(4) 1 calc R U P C 2
C32A C 1.2285(8) 0.7174(10) 0.2404(7) 0.045(2) Uani 0.388(4) 1 d D U P C 2
H32A H 1.288106 0.708139 0.257971 0.054 Uiso 0.388(4) 1 calc R U P C 2
C33A C 1.1516(7) 0.7542(10) 0.2708(6) 0.043(2) Uani 0.388(4) 1 d D U P C 2
H33A H 1.157470 0.770798 0.309249 0.052 Uiso 0.388(4) 1 calc R U P C 2
C34A C 1.0655(7) 0.7670(8) 0.2451(6) 0.0334(19) Uani 0.388(4) 1 d D U P C 2
H34A H 1.011744 0.794131 0.265289 0.040 Uiso 0.388(4) 1 calc R U P C 2
C35A C 0.8813(11) 0.8809(11) 0.0769(7) 0.023(3) Uani 0.388(4) 1 d D U P C 2
C36A C 0.9155(6) 0.9484(6) 0.0533(4) 0.0275(17) Uani 0.388(4) 1 d D U P C 2
H36A H 0.972372 0.933817 0.079947 0.033 Uiso 0.388(4) 1 calc R U P C 2
C37A C 0.8664(6) 1.0380(6) -0.0095(4) 0.0320(18) Uani 0.388(4) 1 d D U P C 2
H37A H 0.891476 1.082817 -0.027034 0.038 Uiso 0.388(4) 1 calc R U P C 2
C38A C 0.7808(7) 1.0617(8) -0.0465(5) 0.031(2) Uani 0.388(4) 1 d D U P C 2
H38A H 0.746758 1.122957 -0.089103 0.038 Uiso 0.388(4) 1 calc R U P C 2
C39A C 0.7454(14) 0.9953(16) -0.0208(13) 0.028(3) Uani 0.388(4) 1 d D U P C 2
H39A H 0.686846 1.011104 -0.045974 0.034 Uiso 0.388(4) 1 calc R U P C 2
C40A C 0.7944(14) 0.9064(17) 0.0409(14) 0.024(3) Uani 0.388(4) 1 d D U P C 2
H40A H 0.768542 0.862374 0.058894 0.029 Uiso 0.388(4) 1 calc R U P C 2
P4 P 0.7661(5) 0.9729(4) 0.20047(19) 0.0212(7) Uani 0.6286(9) 1 d D U P D 1
Se4 Se 0.85233(5) 1.03545(5) 0.15542(4) 0.03641(15) Uani 0.6286(9) 1 d D U P D
1
C41 C 0.6572(7) 1.0252(7) 0.1361(5) 0.0234(15) Uani 0.6286(9) 1 d D U P D 1
C42 C 0.6209(5) 1.1215(5) 0.0780(4) 0.0274(14) Uani 0.6286(9) 1 d D U P D 1
H42 H 0.651833 1.160233 0.073007 0.033 Uiso 0.6286(9) 1 calc R U P D 1
C43 C 0.5402(5) 1.1600(5) 0.0282(3) 0.0308(16) Uani 0.6286(9) 1 d D U P D 1
H43 H 0.515086 1.225862 -0.010373 0.037 Uiso 0.6286(9) 1 calc R U P D 1
C44 C 0.4960(5) 1.1032(4) 0.0340(3) 0.0333(14) Uani 0.6286(9) 1 d D U P D 1
H44 H 0.441519 1.129265 -0.001098 0.040 Uiso 0.6286(9) 1 calc R U P D 1
C45 C 0.5313(5) 1.0078(5) 0.0915(3) 0.0299(14) Uani 0.6286(9) 1 d D U P D 1
H45 H 0.500405 0.969119 0.095844 0.036 Uiso 0.6286(9) 1 calc R U P D 1
C46 C 0.6115(8) 0.9689(7) 0.1425(5) 0.0236(16) Uani 0.6286(9) 1 d D U P D 1
H46 H 0.635208 0.903869 0.181706 0.028 Uiso 0.6286(9) 1 calc R U P D 1
C47 C 0.7274(6) 0.9991(9) 0.2771(4) 0.0245(14) Uani 0.6286(9) 1 d D U P D 1
C48 C 0.7851(5) 1.0118(6) 0.3167(4) 0.0333(15) Uani 0.6286(9) 1 d D U P D 1
H48 H 0.845123 1.002841 0.305494 0.040 Uiso 0.6286(9) 1 calc R U P D 1
C49 C 0.7567(5) 1.0375(5) 0.3726(4) 0.0370(14) Uani 0.6286(9) 1 d D U P D 1
H49 H 0.798483 1.043507 0.400455 0.044 Uiso 0.6286(9) 1 calc R U P D 1
C50 C 0.6693(5) 1.0545(6) 0.3886(4) 0.0385(15) Uani 0.6286(9) 1 d D U P D 1
H50 H 0.650707 1.071341 0.427546 0.046 Uiso 0.6286(9) 1 calc R U P D 1
C51 C 0.6085(5) 1.0467(5) 0.3473(4) 0.0416(15) Uani 0.6286(9) 1 d D U P D 1
H51 H 0.546586 1.060947 0.356595 0.050 Uiso 0.6286(9) 1 calc R U P D 1
C52 C 0.6377(7) 1.0180(6) 0.2923(4) 0.0352(17) Uani 0.6286(9) 1 d D U P D 1
H52 H 0.596148 1.011341 0.264738 0.042 Uiso 0.6286(9) 1 calc R U P D 1
P4A P 0.7682(7) 0.9694(6) 0.2193(3) 0.0178(11) Uani 0.3714(9) 1 d D U P D 2
Se4A Se 0.87047(9) 1.01637(9) 0.19551(8) 0.03641(15) Uani 0.3714(9) 1 d D U P D
2
C41A C 0.6727(12) 1.0288(12) 0.1437(8) 0.021(2) Uani 0.3714(9) 1 d D U P D 2
C42A C 0.6486(8) 1.1255(9) 0.0912(6) 0.023(2) Uani 0.3714(9) 1 d D U P D 2
H42A H 0.683480 1.157323 0.095640 0.028 Uiso 0.3714(9) 1 calc R U P D 2
C43A C 0.5744(7) 1.1753(7) 0.0328(5) 0.026(2) Uani 0.3714(9) 1 d D U P D 2
H43A H 0.558561 1.241150 -0.002375 0.031 Uiso 0.3714(9) 1 calc R U P D 2
C44A C 0.5230(8) 1.1303(8) 0.0251(6) 0.026(2) Uani 0.3714(9) 1 d D U P D 2
H44A H 0.470827 1.165839 -0.014331 0.031 Uiso 0.3714(9) 1 calc R U P D 2
C45A C 0.5477(8) 1.0335(8) 0.0750(6) 0.026(2) Uani 0.3714(9) 1 d D U P D 2
H45A H 0.514799 1.000564 0.068853 0.031 Uiso 0.3714(9) 1 calc R U P D 2
C46A C 0.6214(13) 0.9843(13) 0.1345(9) 0.025(3) Uani 0.3714(9) 1 d D U P D 2
H46A H 0.636647 0.918581 0.169622 0.030 Uiso 0.3714(9) 1 calc R U P D 2
C47A C 0.7158(11) 0.9970(16) 0.2912(8) 0.027(2) Uani 0.3714(9) 1 d D U P D 2
C48A C 0.7611(9) 1.0167(11) 0.3349(7) 0.034(2) Uani 0.3714(9) 1 d D U P D 2
H48A H 0.820034 1.014853 0.327644 0.040 Uiso 0.3714(9) 1 calc R U P D 2
C49A C 0.7205(9) 1.0391(10) 0.3894(6) 0.040(2) Uani 0.3714(9) 1 d D U P D 2
H49A H 0.752167 1.051825 0.419948 0.049 Uiso 0.3714(9) 1 calc R U P D 2
C50A C 0.6348(9) 1.0430(10) 0.3995(7) 0.047(3) Uani 0.3714(9) 1 d D U P D 2
H50A H 0.604594 1.063848 0.434336 0.056 Uiso 0.3714(9) 1 calc R U P D 2
C51A C 0.5926(9) 1.0166(10) 0.3591(6) 0.046(2) Uani 0.3714(9) 1 d D U P D 2
H51A H 0.536131 1.013622 0.368753 0.055 Uiso 0.3714(9) 1 calc R U P D 2
C52A C 0.6328(11) 0.9945(11) 0.3043(7) 0.034(2) Uani 0.3714(9) 1 d D U P D 2
H52A H 0.603198 0.977544 0.275684 0.041 Uiso 0.3714(9) 1 calc R U P D 2
C53 C 0.72037(19) 0.5317(2) 0.28295(15) 0.0150(5) Uani 1 1 d . . . . .
C54 C 0.71535(19) 0.4569(2) 0.34252(14) 0.0144(5) Uani 1 1 d . . . . .
C55 C 0.5452(5) 0.7327(7) 0.2258(5) 0.0217(17) Uani 0.581(4) 1 d D U P E 1
C56 C 0.5777(5) 0.7464(5) 0.2799(4) 0.0261(13) Uani 0.581(4) 1 d D U P E 1
H56 H 0.643220 0.705260 0.303603 0.031 Uiso 0.581(4) 1 calc R U P E 1
C57 C 0.5129(5) 0.8221(5) 0.3000(4) 0.0310(14) Uani 0.581(4) 1 d D U P E 1
H57 H 0.533751 0.829904 0.339054 0.037 Uiso 0.581(4) 1 calc R U P E 1
C58 C 0.4194(5) 0.8847(5) 0.2630(4) 0.0340(15) Uani 0.581(4) 1 d D U P E 1
H58 H 0.376293 0.938156 0.274825 0.041 Uiso 0.581(4) 1 calc R U P E 1
C59 C 0.3887(4) 0.8696(4) 0.2091(3) 0.0355(14) Uani 0.581(4) 1 d D U P E 1
H59 H 0.323203 0.910164 0.185363 0.043 Uiso 0.581(4) 1 calc R U P E 1
C60 C 0.4520(4) 0.7961(4) 0.1890(3) 0.0269(12) Uani 0.581(4) 1 d D U P E 1
H60 H 0.430913 0.789279 0.149400 0.032 Uiso 0.581(4) 1 calc R U P E 1
C61 C 0.5818(5) 0.5994(7) 0.1513(4) 0.0224(12) Uani 0.581(4) 1 d D U P E 1
C62 C 0.4967(4) 0.5952(5) 0.1636(3) 0.0272(11) Uani 0.581(4) 1 d D U P E 1
H62 H 0.464530 0.616247 0.197764 0.033 Uiso 0.581(4) 1 calc R U P E 1
C63 C 0.4601(5) 0.5602(5) 0.1254(4) 0.0370(13) Uani 0.581(4) 1 d D U P E 1
H63 H 0.402130 0.559612 0.133024 0.044 Uiso 0.581(4) 1 calc R U P E 1
C64 C 0.5068(5) 0.5266(5) 0.0770(3) 0.0361(13) Uani 0.581(4) 1 d D U P E 1
H64 H 0.481789 0.501904 0.052091 0.043 Uiso 0.581(4) 1 calc R U P E 1
C65 C 0.5896(4) 0.5290(5) 0.0650(3) 0.0284(12) Uani 0.581(4) 1 d D U P E 1
H65 H 0.622349 0.505264 0.031984 0.034 Uiso 0.581(4) 1 calc R U P E 1
C66 C 0.6258(4) 0.5659(5) 0.1010(3) 0.0234(10) Uani 0.581(4) 1 d D U P E 1
H66 H 0.682418 0.568491 0.091040 0.028 Uiso 0.581(4) 1 calc R U P E 1
C55A C 0.5636(8) 0.7351(9) 0.2384(6) 0.022(2) Uani 0.419(4) 1 d D U P E 2
C56A C 0.5807(7) 0.7197(7) 0.3091(5) 0.0276(19) Uani 0.419(4) 1 d D U P E 2
H56A H 0.630350 0.655418 0.343193 0.033 Uiso 0.419(4) 1 calc R U P E 2
C57A C 0.5281(8) 0.7943(7) 0.3311(6) 0.038(2) Uani 0.419(4) 1 d D U P E 2
H57A H 0.543277 0.782812 0.379219 0.046 Uiso 0.419(4) 1 calc R U P E 2
C58A C 0.4531(7) 0.8859(8) 0.2832(5) 0.039(2) Uani 0.419(4) 1 d D U P E 2
H58A H 0.411938 0.935098 0.299259 0.047 Uiso 0.419(4) 1 calc R U P E 2
C59A C 0.4379(7) 0.9062(7) 0.2128(5) 0.054(2) Uani 0.419(4) 1 d D U P E 2
H59A H 0.388979 0.971219 0.178983 0.065 Uiso 0.419(4) 1 calc R U P E 2
C60A C 0.4939(6) 0.8318(6) 0.1906(5) 0.045(2) Uani 0.419(4) 1 d D U P E 2
H60A H 0.484170 0.847458 0.141026 0.055 Uiso 0.419(4) 1 calc R U P E 2
C61A C 0.5638(6) 0.6121(10) 0.1632(7) 0.0224(12) Uani 0.419(4) 1 d D U P E 2
C62A C 0.4669(5) 0.6600(7) 0.1581(4) 0.0274(16) Uani 0.419(4) 1 d D U P E 2
H62A H 0.436634 0.702169 0.182007 0.033 Uiso 0.419(4) 1 calc R U P E 2
C63A C 0.4156(5) 0.6434(7) 0.1159(4) 0.0340(17) Uani 0.419(4) 1 d D U P E 2
H63A H 0.347978 0.675286 0.110468 0.041 Uiso 0.419(4) 1 calc R U P E 2
C64A C 0.4598(6) 0.5820(7) 0.0818(5) 0.0318(16) Uani 0.419(4) 1 d D U P E 2
H64A H 0.422641 0.572408 0.052872 0.038 Uiso 0.419(4) 1 calc R U P E 2
C65A C 0.5576(6) 0.5343(7) 0.0893(5) 0.0277(16) Uani 0.419(4) 1 d D U P E 2
H65A H 0.588384 0.489395 0.067393 0.033 Uiso 0.419(4) 1 calc R U P E 2
C66A C 0.6112(6) 0.5523(7) 0.1291(5) 0.0234(10) Uani 0.419(4) 1 d D U P E 2
H66A H 0.678322 0.524006 0.132401 0.028 Uiso 0.419(4) 1 calc R U P E 2
C67 C 0.6296(9) 0.3604(7) 0.3013(4) 0.0184(17) Uani 0.58(2) 1 d D U P F 1
C68 C 0.5545(7) 0.3449(8) 0.2888(6) 0.0244(16) Uani 0.58(2) 1 d D U P F 1
H68 H 0.500185 0.368966 0.309217 0.029 Uiso 0.58(2) 1 calc R U P F 1
C69 C 0.5576(6) 0.2949(8) 0.2471(6) 0.0302(16) Uani 0.58(2) 1 d D U P F 1
H69 H 0.505797 0.284803 0.238945 0.036 Uiso 0.58(2) 1 calc R U P F 1
C70 C 0.6358(8) 0.2600(8) 0.2175(6) 0.0325(18) Uani 0.58(2) 1 d D U P F 1
H70 H 0.638127 0.225503 0.188872 0.039 Uiso 0.58(2) 1 calc R U P F 1
C71 C 0.7110(9) 0.2747(10) 0.2289(7) 0.0308(19) Uani 0.58(2) 1 d D U P F 1
H71 H 0.764624 0.250648 0.207837 0.037 Uiso 0.58(2) 1 calc R U P F 1
C72 C 0.7093(9) 0.3244(10) 0.2710(7) 0.0216(18) Uani 0.58(2) 1 d D U P F 1
H72 H 0.761572 0.333810 0.279059 0.026 Uiso 0.58(2) 1 calc R U P F 1
C67A C 0.6327(12) 0.3655(9) 0.2975(6) 0.019(2) Uani 0.42(2) 1 d D U P F 2
C68A C 0.5509(10) 0.3699(10) 0.2708(7) 0.0212(19) Uani 0.42(2) 1 d D U P F 2
H68A H 0.492080 0.404062 0.283773 0.025 Uiso 0.42(2) 1 calc R U P F 2
C69A C 0.5550(9) 0.3247(11) 0.2253(8) 0.030(2) Uani 0.42(2) 1 d D U P F 2
H69A H 0.499381 0.327551 0.206829 0.036 Uiso 0.42(2) 1 calc R U P F 2
C70A C 0.6412(11) 0.2754(11) 0.2070(8) 0.031(2) Uani 0.42(2) 1 d D U P F 2
H70A H 0.644445 0.244039 0.175919 0.038 Uiso 0.42(2) 1 calc R U P F 2
C71A C 0.7226(12) 0.2708(14) 0.2332(9) 0.029(2) Uani 0.42(2) 1 d D U P F 2
H71A H 0.781222 0.236741 0.219973 0.035 Uiso 0.42(2) 1 calc R U P F 2
C72A C 0.7186(12) 0.3157(14) 0.2786(10) 0.022(2) Uani 0.42(2) 1 d D U P F 2
H72A H 0.774496 0.312636 0.296789 0.026 Uiso 0.42(2) 1 calc R U P F 2
C73 C 0.67077(19) 0.3168(2) 0.45003(15) 0.0174(6) Uani 1 1 d . . . . .
C74 C 0.6333(2) 0.3343(2) 0.50709(15) 0.0217(6) Uani 1 1 d . . . . .
H74 H 0.584879 0.400976 0.499380 0.026 Uiso 1 1 calc R U . . .
C75 C 0.6660(2) 0.2550(2) 0.57537(16) 0.0278(7) Uani 1 1 d . . . . .
H75 H 0.640402 0.267498 0.614311 0.033 Uiso 1 1 calc R U . . .
C76 C 0.7361(2) 0.1579(2) 0.58645(17) 0.0296(7) Uani 1 1 d . . . . .
H76 H 0.758663 0.103440 0.633091 0.036 Uiso 1 1 calc R U . . .
C77 C 0.7733(2) 0.1398(2) 0.52996(18) 0.0320(8) Uani 1 1 d . . . . .
H77 H 0.821340 0.072909 0.537877 0.038 Uiso 1 1 calc R U . . .
C78 C 0.7412(2) 0.2184(2) 0.46187(17) 0.0263(7) Uani 1 1 d . . . . .
H78 H 0.767021 0.205411 0.423155 0.032 Uiso 1 1 calc R U . . .
O1 O 1.0609(9) 0.3334(6) 0.5410(4) 0.0324(16) Uani 0.63(5) 1 d D U P G 1
C79 C 1.0135(11) 0.2761(9) 0.5697(8) 0.044(2) Uani 0.63(5) 1 d D U P G 1
H79A H 0.944604 0.322703 0.564653 0.053 Uiso 0.63(5) 1 calc R U P G 1
H79B H 1.042014 0.230456 0.621180 0.053 Uiso 0.63(5) 1 calc R U P G 1
C80 C 1.0265(13) 0.2134(15) 0.5273(10) 0.043(2) Uani 0.63(5) 1 d D U P G 1
H80A H 0.965557 0.240813 0.495110 0.051 Uiso 0.63(5) 1 calc R U P G 1
H80B H 1.049717 0.140919 0.559856 0.051 Uiso 0.63(5) 1 calc R U P G 1
C81 C 1.1019(11) 0.2246(11) 0.4840(7) 0.0392(19) Uani 0.63(5) 1 d D U P G 1
H81A H 1.151648 0.157815 0.486626 0.047 Uiso 0.63(5) 1 calc R U P G 1
H81B H 1.071808 0.272940 0.433124 0.047 Uiso 0.63(5) 1 calc R U P G 1
C82 C 1.1438(8) 0.2663(12) 0.5212(8) 0.0350(19) Uani 0.63(5) 1 d D U P G 1
H82A H 1.194073 0.210483 0.564091 0.042 Uiso 0.63(5) 1 calc R U P G 1
H82B H 1.171106 0.304842 0.488339 0.042 Uiso 0.63(5) 1 calc R U P G 1
O1A O 1.0485(16) 0.3323(10) 0.5423(8) 0.040(3) Uani 0.37(5) 1 d D U P G 2
C79A C 0.9952(16) 0.2794(16) 0.5555(13) 0.041(3) Uani 0.37(5) 1 d D U P G 2
H79C H 0.926146 0.328805 0.535454 0.049 Uiso 0.37(5) 1 calc R U P G 2
H79D H 1.003952 0.240648 0.607673 0.049 Uiso 0.37(5) 1 calc R U P G 2
C80A C 1.032(2) 0.207(2) 0.5198(18) 0.042(3) Uani 0.37(5) 1 d D U P G 2
H80C H 0.982529 0.227903 0.479792 0.050 Uiso 0.37(5) 1 calc R U P G 2
H80D H 1.052274 0.136115 0.554643 0.050 Uiso 0.37(5) 1 calc R U P G 2
C81A C 1.1196(18) 0.2139(19) 0.4917(14) 0.043(3) Uani 0.37(5) 1 d D U P G 2
H81C H 1.174757 0.145342 0.502871 0.051 Uiso 0.37(5) 1 calc R U P G 2
H81D H 1.103013 0.256322 0.439383 0.051 Uiso 0.37(5) 1 calc R U P G 2
C82A C 1.1406(15) 0.264(2) 0.5327(17) 0.044(3) Uani 0.37(5) 1 d D U P G 2
H82C H 1.183999 0.212304 0.579659 0.052 Uiso 0.37(5) 1 calc R U P G 2
H82D H 1.171070 0.303312 0.505316 0.052 Uiso 0.37(5) 1 calc R U P G 2
O2 O 0.8468(8) 0.5227(13) 0.5274(6) 0.040(2) Uani 0.47(2) 1 d D U P G 1
C83 C 0.7511(7) 0.5959(10) 0.4856(8) 0.044(2) Uani 0.47(2) 1 d D U P G 1
H83A H 0.752460 0.627805 0.434390 0.053 Uiso 0.47(2) 1 calc R U P G 1
H83B H 0.719379 0.650219 0.502275 0.053 Uiso 0.47(2) 1 calc R U P G 1
C84 C 0.6978(10) 0.5361(11) 0.4960(9) 0.044(2) Uani 0.47(2) 1 d D U P G 1
H84A H 0.628991 0.579319 0.493706 0.053 Uiso 0.47(2) 1 calc R U P G 1
H84B H 0.704242 0.509435 0.459401 0.053 Uiso 0.47(2) 1 calc R U P G 1
C85 C 0.7479(11) 0.4492(13) 0.5707(9) 0.044(2) Uani 0.47(2) 1 d D U P G 1
H85A H 0.703249 0.453702 0.604004 0.052 Uiso 0.47(2) 1 calc R U P G 1
H85B H 0.775024 0.381811 0.569401 0.052 Uiso 0.47(2) 1 calc R U P G 1
C86 C 0.8268(10) 0.4661(12) 0.5926(7) 0.0393(14) Uani 0.47(2) 1 d D U P G 1
H86A H 0.805508 0.505229 0.621841 0.047 Uiso 0.47(2) 1 calc R U P G 1
H86B H 0.884992 0.399734 0.621198 0.047 Uiso 0.47(2) 1 calc R U P G 1
O2A O 0.8263(7) 0.5304(10) 0.5139(5) 0.0354(18) Uani 0.53(2) 1 d D U P G 2
C83A C 0.7345(6) 0.5973(9) 0.4621(8) 0.052(3) Uani 0.53(2) 1 d D U P G 2
H83C H 0.744949 0.602919 0.413701 0.063 Uiso 0.53(2) 1 calc R U P G 2
H83D H 0.704225 0.666514 0.460618 0.063 Uiso 0.53(2) 1 calc R U P G 2
C84A C 0.6705(10) 0.5518(10) 0.4850(8) 0.044(2) Uani 0.53(2) 1 d D U P G 2
H84C H 0.659575 0.526812 0.450983 0.053 Uiso 0.53(2) 1 calc R U P G 2
H84D H 0.608004 0.602456 0.488685 0.053 Uiso 0.53(2) 1 calc R U P G 2
C85A C 0.7261(10) 0.4647(12) 0.5574(8) 0.044(2) Uani 0.53(2) 1 d D U P G 2
H85C H 0.756941 0.398407 0.554129 0.053 Uiso 0.53(2) 1 calc R U P G 2
H85D H 0.683671 0.463099 0.592152 0.053 Uiso 0.53(2) 1 calc R U P G 2
C86A C 0.8003(9) 0.4863(11) 0.5793(7) 0.0393(14) Uani 0.53(2) 1 d D U P G 2
H86C H 0.773203 0.534659 0.601579 0.047 Uiso 0.53(2) 1 calc R U P G 2
H86D H 0.856546 0.422579 0.613738 0.047 Uiso 0.53(2) 1 calc R U P G 2
O3 O 0.7673(3) 1.3824(3) -0.0242(2) 0.0387(11) Uani 0.613(5) 1 d D U P H 1
C87 C 0.8405(4) 1.4003(5) -0.0047(3) 0.0355(13) Uani 0.613(5) 1 d D U P H 1
H87A H 0.817466 1.443092 0.021919 0.043 Uiso 0.613(5) 1 calc R U P H 1
H87B H 0.858288 1.436086 -0.048059 0.043 Uiso 0.613(5) 1 calc R U P H 1
C88 C 0.9259(5) 1.2974(6) 0.0418(4) 0.0479(17) Uani 0.613(5) 1 d D U P H 1
H88A H 0.971625 1.271050 0.012996 0.057 Uiso 0.613(5) 1 calc R U P H 1
H88B H 0.959491 1.301228 0.079650 0.057 Uiso 0.613(5) 1 calc R U P H 1
C89 C 0.8833(5) 1.2349(6) 0.0720(4) 0.0702(16) Uani 0.613(5) 1 d D U P H 1
H89A H 0.862926 1.239105 0.116440 0.084 Uiso 0.613(5) 1 calc R U P H 1
H89B H 0.928199 1.162573 0.082519 0.084 Uiso 0.613(5) 1 calc R U P H 1
C90 C 0.7950(6) 1.2825(7) 0.0113(6) 0.056(2) Uani 0.613(5) 1 d D U P H 1
H90A H 0.812915 1.248753 -0.021475 0.067 Uiso 0.613(5) 1 calc R U P H 1
H90B H 0.742365 1.274122 0.032041 0.067 Uiso 0.613(5) 1 calc R U P H 1
O3A O 0.7262(6) 1.3929(6) 0.0034(4) 0.0488(17) Uani 0.387(5) 1 d D U P H 2
C87A C 0.7860(6) 1.4094(8) 0.0433(5) 0.043(2) Uani 0.387(5) 1 d D U P H 2
H87C H 0.785391 1.382191 0.094973 0.052 Uiso 0.387(5) 1 calc R U P H 2
H87D H 0.765878 1.482800 0.024880 0.052 Uiso 0.387(5) 1 calc R U P H 2
C88A C 0.8843(8) 1.3486(10) 0.0290(7) 0.049(2) Uani 0.387(5) 1 d D U P H 2
H88C H 0.935867 1.330051 0.066595 0.059 Uiso 0.387(5) 1 calc R U P H 2
H88D H 0.891530 1.389651 -0.018018 0.059 Uiso 0.387(5) 1 calc R U P H 2
C89A C 0.8897(8) 1.2510(9) 0.0294(8) 0.0702(16) Uani 0.387(5) 1 d D U P H 2
H89C H 0.931025 1.189093 0.073705 0.084 Uiso 0.387(5) 1 calc R U P H 2
H89D H 0.910664 1.239803 -0.013066 0.084 Uiso 0.387(5) 1 calc R U P H 2
C90A C 0.7795(9) 1.2868(10) 0.0266(10) 0.054(3) Uani 0.387(5) 1 d D U P H 2
H90C H 0.756809 1.267357 -0.006550 0.065 Uiso 0.387(5) 1 calc R U P H 2
H90D H 0.770235 1.252300 0.074785 0.065 Uiso 0.387(5) 1 calc R U P H 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
Se1 P1 2.1396(8) . ?
Se1 Ni1 2.5732(5) . ?
Se3 P3 2.1362(10) . ?
Se3 Ni1 2.5614(5) . ?
Se5 P5 2.1414(8) . ?
Se5 Ni1 2.5977(4) . ?
Se6 P6 2.1083(7) . ?
Ni1 N1 2.045(2) . ?
Ni1 N7 2.046(2) . ?
Ni1 N4 2.078(2) . ?
Ni1 K1 3.8803(7) . ?
K1 O1 2.774(5) . ?
K1 O1A 2.776(7) . ?
K1 N2 2.783(2) . ?
K1 N5 2.810(2) . ?
K1 O2A 2.812(5) . ?
K1 O2 2.813(6) . ?
K1 O1 2.827(13) 2_766 ?
K1 O1A 2.90(2) 2_766 ?
K1 N8 2.917(2) . ?
K1 O2 3.122(14) 2_766 ?
K1 N4 3.215(2) . ?
K1 C83A 3.385(6) . ?
P1 C9A 1.778(9) . ?
P1 C1 1.793(3) . ?
P1 C3 1.810(8) . ?
P1 C3A 1.809(10) . ?
P1 C9 1.846(7) . ?
P3 C29 1.762(9) . ?
P3 C35A 1.767(13) . ?
P3 C27 1.795(3) . ?
P3 C35 1.845(8) . ?
P3 C29A 1.922(13) . ?
P5 C61A 1.762(9) . ?
P5 C55 1.780(7) . ?
P5 C53 1.800(3) . ?
P5 C55A 1.870(10) . ?
P5 C61 1.873(7) . ?
P6 C54 1.794(3) . ?
P6 C67A 1.818(7) . ?
P6 C67 1.820(5) . ?
P6 C73 1.822(3) . ?
N1 N2 1.336(3) . ?
N1 C1 1.361(3) . ?
N2 N3 1.332(3) . ?
N3 C2 1.350(4) . ?
N4 N5 1.339(3) . ?
N4 C27 1.357(4) . ?
N5 N6 1.335(3) . ?
N6 C28 1.355(4) . ?
N7 N8 1.339(3) . ?
N7 C53 1.359(3) . ?
N8 N9 1.337(3) . ?
N9 C54 1.355(3) . ?
C1 C2 1.403(4) . ?
C2 P2 1.799(3) . ?
C3 C4 1.356(9) . ?
C3 C8 1.410(9) . ?
C4 C5 1.407(9) . ?
C5 C6 1.376(8) . ?
C6 C7 1.361(9) . ?
C7 C8 1.379(8) . ?
C9 C14 1.401(8) . ?
C9 C10 1.407(8) . ?
C10 C11 1.386(8) . ?
C11 C12 1.380(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.379(8) . ?
C3A C4A 1.391(10) . ?
C3A C8A 1.402(10) . ?
C4A C5A 1.383(10) . ?
C5A C6A 1.396(10) . ?
C6A C7A 1.385(10) . ?
C7A C8A 1.385(10) . ?
C9A C14A 1.367(11) . ?
C9A C10A 1.382(10) . ?
C10A C11A 1.377(9) . ?
C11A C12A 1.367(10) . ?
C12A C13A 1.380(10) . ?
C13A C14A 1.414(9) . ?
C15 C16 1.385(4) . ?
C15 C20 1.391(4) . ?
C15 P2 1.818(3) . ?
C16 C17 1.383(5) . ?
C17 C18 1.369(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.385(5) . ?
C21 C26 1.360(15) . ?
C21 C22 1.407(16) . ?
C21 P2 1.828(5) . ?
C22 C23 1.376(11) . ?
C23 C24 1.391(9) . ?
C24 C25 1.356(11) . ?
C25 C26 1.416(11) . ?
C21A C26A 1.35(2) . ?
C21A C22A 1.39(2) . ?
C21A P2 1.827(7) . ?
C22A C23A 1.426(19) . ?
C23A C24A 1.342(15) . ?
C24A C25A 1.319(16) . ?
C25A C26A 1.385(15) . ?
P2 Se2 2.1082(8) . ?
C27 C28 1.399(4) . ?
C28 P4 1.818(6) . ?
C28 P4A 1.822(9) . ?
C29 C34 1.377(9) . ?
C29 C30 1.394(8) . ?
C30 C31 1.393(7) . ?
C31 C32 1.350(9) . ?
C32 C33 1.390(9) . ?
C33 C34 1.404(8) . ?
C35 C40 1.385(9) . ?
C35 C36 1.386(8) . ?
C36 C37 1.385(7) . ?
C37 C38 1.369(8) . ?
C38 C39 1.375(10) . ?
C39 C40 1.385(8) . ?
C29A C30A 1.374(12) . ?
C29A C34A 1.378(11) . ?
C30A C31A 1.382(10) . ?
C31A C32A 1.381(11) . ?
C32A C33A 1.372(11) . ?
C33A C34A 1.380(10) . ?
C35A C36A 1.381(11) . ?
C35A C40A 1.385(12) . ?
C36A C37A 1.394(9) . ?
C37A C38A 1.388(10) . ?
C38A C39A 1.384(12) . ?
C39A C40A 1.376(11) . ?
P4 C47 1.827(8) . ?
P4 C41 1.830(9) . ?
P4 Se4 2.102(6) . ?
C41 C46 1.393(8) . ?
C41 C42 1.404(8) . ?
C42 C43 1.381(8) . ?
C43 C44 1.382(8) . ?
C44 C45 1.393(7) . ?
C45 C46 1.388(8) . ?
C47 C48 1.377(8) . ?
C47 C52 1.391(8) . ?
C48 C49 1.380(7) . ?
C49 C50 1.368(8) . ?
C50 C51 1.383(8) . ?
C51 C52 1.389(8) . ?
P4A C41A 1.800(13) . ?
P4A C47A 1.806(13) . ?
P4A Se4A 2.103(11) . ?
C41A C46A 1.383(11) . ?
C41A C42A 1.397(11) . ?
C42A C43A 1.383(10) . ?
C43A C44A 1.380(10) . ?
C44A C45A 1.378(10) . ?
C45A C46A 1.395(11) . ?
C47A C48A 1.377(12) . ?
C47A C52A 1.379(11) . ?
C48A C49A 1.383(11) . ?
C49A C50A 1.371(11) . ?
C50A C51A 1.377(11) . ?
C51A C52A 1.386(11) . ?
C53 C54 1.400(4) . ?
C55 C60 1.371(8) . ?
C55 C56 1.371(8) . ?
C56 C57 1.408(8) . ?
C57 C58 1.374(8) . ?
C58 C59 1.369(8) . ?
C59 C60 1.377(7) . ?
C61 C66 1.395(7) . ?
C61 C62 1.422(7) . ?
C62 C63 1.398(7) . ?
C63 C64 1.376(8) . ?
C64 C65 1.372(8) . ?
C65 C66 1.388(7) . ?
C55A C60A 1.382(10) . ?
C55A C56A 1.390(10) . ?
C56A C57A 1.368(10) . ?
C57A C58A 1.374(10) . ?
C58A C59A 1.359(10) . ?
C59A C60A 1.380(9) . ?
C61A C62A 1.367(9) . ?
C61A C66A 1.365(10) . ?
C62A C63A 1.382(9) . ?
C63A C64A 1.372(10) . ?
C64A C65A 1.374(9) . ?
C65A C66A 1.391(10) . ?
C67 C68 1.391(9) . ?
C67 C72 1.401(9) . ?
C68 C69 1.381(8) . ?
C69 C70 1.371(9) . ?
C70 C71 1.378(9) . ?
C71 C72 1.389(9) . ?
C67A C72A 1.388(11) . ?
C67A C68A 1.391(11) . ?
C68A C69A 1.385(10) . ?
C69A C70A 1.382(11) . ?
C70A C71A 1.380(11) . ?
C71A C72A 1.379(11) . ?
C73 C74 1.387(4) . ?
C73 C78 1.395(4) . ?
C74 C75 1.389(4) . ?
C75 C76 1.383(5) . ?
C76 C77 1.378(5) . ?
C77 C78 1.382(4) . ?
O1 C79 1.431(8) . ?
O1 C82 1.459(8) . ?
C79 C80 1.532(7) . ?
C80 C81 1.542(7) . ?
C81 C82 1.531(7) . ?
O1A C79A 1.436(13) . ?
O1A C82A 1.454(13) . ?
C79A C80A 1.522(14) . ?
C80A C81A 1.555(13) . ?
C81A C82A 1.518(14) . ?
O2 C83 1.440(10) . ?
O2 C86 1.447(10) . ?
C83 C84 1.534(8) . ?
C84 C85 1.527(8) . ?
C85 C86 1.524(8) . ?
O2A C86A 1.432(9) . ?
O2A C83A 1.468(9) . ?
C83A C84A 1.508(10) . ?
C84A C85A 1.508(10) . ?
C85A C86A 1.510(9) . ?
O3 C90 1.349(8) . ?
O3 C87 1.432(6) . ?
C87 C88 1.510(8) . ?
C88 C89 1.437(9) . ?
C89 C90 1.566(10) . ?
O3A C90A 1.401(12) . ?
O3A C87A 1.449(10) . ?
C87A C88A 1.532(12) . ?
C88A C89A 1.554(13) . ?
C89A C90A 1.584(13) . ?

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
P1 Se1 Ni1 96.61(2) . . ?
P3 Se3 Ni1 95.07(3) . . ?
P5 Se5 Ni1 95.48(2) . . ?
N1 Ni1 N7 95.18(9) . . ?
N1 Ni1 N4 99.54(9) . . ?
N7 Ni1 N4 94.54(9) . . ?
N1 Ni1 Se3 90.59(7) . . ?
N7 Ni1 Se3 173.11(6) . . ?
N4 Ni1 Se3 88.19(7) . . ?
N1 Ni1 Se1 87.21(7) . . ?
N7 Ni1 Se1 90.27(6) . . ?
N4 Ni1 Se1 171.29(7) . . ?
Se3 Ni1 Se1 86.243(15) . . ?
N1 Ni1 Se5 171.68(7) . . ?
N7 Ni1 Se5 87.36(6) . . ?
N4 Ni1 Se5 88.13(6) . . ?
Se3 Ni1 Se5 86.414(15) . . ?
Se1 Ni1 Se5 84.846(14) . . ?
N1 Ni1 K1 60.75(7) . . ?
N7 Ni1 K1 61.97(6) . . ?
N4 Ni1 K1 55.90(7) . . ?
Se3 Ni1 K1 124.492(17) . . ?
Se1 Ni1 K1 132.767(16) . . ?
Se5 Ni1 K1 127.088(16) . . ?
O1 K1 N2 98.0(3) . . ?
O1A K1 N2 100.6(5) . . ?
O1 K1 N5 170.6(3) . . ?
O1A K1 N5 166.3(5) . . ?
N2 K1 N5 88.76(7) . . ?
O1A K1 O2A 74.7(6) . . ?
N2 K1 O2A 166.1(3) . . ?
N5 K1 O2A 93.9(3) . . ?
O1 K1 O2 72.9(4) . . ?
N2 K1 O2 168.2(4) . . ?
N5 K1 O2 99.5(3) . . ?
O1 K1 O1 103.9(2) . 2_766 ?
N2 K1 O1 120.6(3) . 2_766 ?
N5 K1 O1 77.93(14) . 2_766 ?
O2 K1 O1 69.8(5) . 2_766 ?
O1 K1 O1A 103.5(4) . 2_766 ?
N2 K1 O1A 117.0(5) . 2_766 ?
N5 K1 O1A 79.0(2) . 2_766 ?
O2 K1 O1A 73.2(6) . 2_766 ?
O1 K1 O1A 3.9(7) 2_766 2_766 ?
O1 K1 N8 95.9(3) . . ?
O1A K1 N8 92.9(5) . . ?
N2 K1 N8 78.98(7) . . ?
N5 K1 N8 78.90(7) . . ?
O2A K1 N8 88.1(3) . . ?
O2 K1 N8 94.2(4) . . ?
O1 K1 N8 149.0(2) 2_766 . ?
O1A K1 N8 152.3(4) 2_766 . ?
O1 K1 O2 66.1(4) . 2_766 ?
O1A K1 O2 70.3(6) . 2_766 ?
N2 K1 O2 72.70(18) . 2_766 ?
N5 K1 O2 122.6(3) . 2_766 ?
O2A K1 O2 116.6(3) . 2_766 ?
O2 K1 O2 109.1(2) . 2_766 ?
O1 K1 O2 67.6(4) 2_766 2_766 ?
O1A K1 O2 64.1(5) 2_766 2_766 ?
N8 K1 O2 143.2(3) . 2_766 ?
O1 K1 N4 161.4(3) . . ?
O1A K1 N4 162.5(5) . . ?
N2 K1 N4 64.26(6) . . ?
N5 K1 N4 24.52(6) . . ?
O2A K1 N4 117.9(3) . . ?
O2 K1 N4 123.8(3) . . ?
O1 K1 N4 90.62(13) 2_766 . ?
O1A K1 N4 90.3(2) 2_766 . ?
N8 K1 N4 76.17(6) . . ?
O2 K1 N4 110.5(2) 2_766 . ?
O1A K1 C83A 96.9(6) . . ?
N2 K1 C83A 149.1(3) . . ?
N5 K1 C83A 70.5(2) . . ?
O2A K1 C83A 25.30(19) . . ?
O1A K1 C83A 82.2(6) 2_766 . ?
N8 K1 C83A 74.8(3) . . ?
N4 K1 C83A 93.4(2) . . ?
C9A P1 C1 109.3(7) . . ?
C1 P1 C3 111.7(3) . . ?
C9A P1 C3A 107.8(6) . . ?
C1 P1 C3A 106.0(4) . . ?
C1 P1 C9 110.0(5) . . ?
C3 P1 C9 111.2(5) . . ?
C9A P1 Se1 115.1(5) . . ?
C1 P1 Se1 107.33(9) . . ?
C3 P1 Se1 108.07(12) . . ?
C3A P1 Se1 111.0(3) . . ?
C9 P1 Se1 108.5(3) . . ?
C29 P3 C27 110.9(3) . . ?
C35A P3 C27 103.2(5) . . ?
C29 P3 C35 110.2(4) . . ?
C27 P3 C35 112.6(3) . . ?
C35A P3 C29A 106.2(7) . . ?
C27 P3 C29A 102.6(4) . . ?
C29 P3 Se3 109.2(3) . . ?
C35A P3 Se3 116.0(5) . . ?
C27 P3 Se3 108.43(10) . . ?
C35 P3 Se3 105.3(3) . . ?
C29A P3 Se3 118.6(4) . . ?
C61A P5 C53 112.1(5) . . ?
C55 P5 C53 110.4(3) . . ?
C61A P5 C55A 109.7(5) . . ?
C53 P5 C55A 102.4(3) . . ?
C55 P5 C61 108.8(3) . . ?
C53 P5 C61 110.4(3) . . ?
C61A P5 Se5 116.1(4) . . ?
C55 P5 Se5 112.8(4) . . ?
C53 P5 Se5 108.10(9) . . ?
C55A P5 Se5 107.4(5) . . ?
C61 P5 Se5 106.3(2) . . ?
C54 P6 C67A 101.1(6) . . ?
C54 P6 C67 104.5(4) . . ?
C54 P6 C73 105.77(12) . . ?
C67A P6 C73 107.3(4) . . ?
C67 P6 C73 104.6(3) . . ?
C54 P6 Se6 114.45(9) . . ?
C67A P6 Se6 115.5(5) . . ?
C67 P6 Se6 114.9(4) . . ?
C73 P6 Se6 111.66(9) . . ?
N2 N1 C1 108.5(2) . . ?
N2 N1 Ni1 121.13(17) . . ?
C1 N1 Ni1 129.16(19) . . ?
N2 N1 K1 52.40(13) . . ?
C1 N1 K1 135.37(18) . . ?
Ni1 N1 K1 87.48(7) . . ?
N3 N2 N1 110.2(2) . . ?
N3 N2 K1 122.74(18) . . ?
N1 N2 K1 105.24(15) . . ?
N2 N3 C2 107.6(2) . . ?
N5 N4 C27 108.5(2) . . ?
N5 N4 Ni1 119.76(17) . . ?
C27 N4 Ni1 125.8(2) . . ?
N5 N4 K1 60.55(13) . . ?
C27 N4 K1 135.15(18) . . ?
Ni1 N4 K1 91.75(8) . . ?
N6 N5 N4 110.0(2) . . ?
N6 N5 K1 127.28(17) . . ?
N4 N5 K1 94.92(15) . . ?
N5 N6 C28 107.5(2) . . ?
N8 N7 C53 108.5(2) . . ?
N8 N7 Ni1 121.13(16) . . ?
C53 N7 Ni1 128.06(18) . . ?
N8 N7 K1 56.54(13) . . ?
C53 N7 K1 137.53(17) . . ?
Ni1 N7 K1 86.28(7) . . ?
N9 N8 N7 110.0(2) . . ?
N9 N8 K1 127.09(16) . . ?
N7 N8 K1 100.94(15) . . ?
N8 N9 C54 107.6(2) . . ?
N1 C1 C2 105.6(2) . . ?
N1 C1 P1 118.6(2) . . ?
C2 C1 P1 135.7(2) . . ?
N3 C2 C1 108.0(2) . . ?
N3 C2 P2 118.8(2) . . ?
C1 C2 P2 133.0(2) . . ?
C4 C3 C8 121.5(7) . . ?
C4 C3 P1 118.2(7) . . ?
C8 C3 P1 120.3(7) . . ?
C3 C4 C5 119.8(8) . . ?
C6 C5 C4 118.1(8) . . ?
C7 C6 C5 122.2(7) . . ?
C6 C7 C8 120.4(6) . . ?
C7 C8 C3 118.0(7) . . ?
C14 C9 C10 117.9(6) . . ?
C14 C9 P1 119.0(5) . . ?
C10 C9 P1 123.1(6) . . ?
C11 C10 C9 120.7(6) . . ?
C12 C11 C10 119.7(6) . . ?
C11 C12 C13 120.8(6) . . ?
C14 C13 C12 119.7(6) . . ?
C13 C14 C9 121.2(6) . . ?
C4A C3A C8A 116.7(9) . . ?
C4A C3A P1 120.2(9) . . ?
C8A C3A P1 120.8(8) . . ?
C5A C4A C3A 121.5(9) . . ?
C4A C5A C6A 120.4(10) . . ?
C7A C6A C5A 119.2(9) . . ?
C8A C7A C6A 119.3(8) . . ?
C7A C8A C3A 122.3(9) . . ?
C14A C9A C10A 122.6(8) . . ?
C14A C9A P1 115.5(7) . . ?
C10A C9A P1 121.6(9) . . ?
C11A C10A C9A 117.3(8) . . ?
C12A C11A C10A 122.1(8) . . ?
C11A C12A C13A 120.2(8) . . ?
C12A C13A C14A 119.0(8) . . ?
C9A C14A C13A 118.7(8) . . ?
C16 C15 C20 119.0(3) . . ?
C16 C15 P2 120.0(2) . . ?
C20 C15 P2 121.0(2) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 120.1(3) . . ?
C18 C19 C20 119.8(4) . . ?
C19 C20 C15 120.3(3) . . ?
C26 C21 C22 121.0(7) . . ?
C26 C21 P2 118.7(10) . . ?
C22 C21 P2 120.3(9) . . ?
C23 C22 C21 118.9(7) . . ?
C22 C23 C24 120.4(7) . . ?
C25 C24 C23 120.4(8) . . ?
C24 C25 C26 120.1(7) . . ?
C21 C26 C25 119.1(8) . . ?
C26A C21A C22A 115.2(9) . . ?
C26A C21A P2 122.2(15) . . ?
C22A C21A P2 121.9(15) . . ?
C21A C22A C23A 121.6(11) . . ?
C24A C23A C22A 119.4(12) . . ?
C25A C24A C23A 118.7(13) . . ?
C24A C25A C26A 122.7(11) . . ?
C21A C26A C25A 122.0(11) . . ?
C2 P2 C15 104.01(13) . . ?
C2 P2 C21A 103.1(5) . . ?
C2 P2 C21 106.3(3) . . ?
C15 P2 C21 101.6(4) . . ?
C2 P2 Se2 114.26(9) . . ?
C15 P2 Se2 114.89(10) . . ?
C21A P2 Se2 110.6(8) . . ?
C21 P2 Se2 114.4(5) . . ?
N4 C27 C28 106.0(3) . . ?
N4 C27 P3 116.1(2) . . ?
C28 C27 P3 137.8(2) . . ?
N6 C28 C27 107.9(2) . . ?
N6 C28 P4 119.8(3) . . ?
C27 C28 P4 130.8(3) . . ?
N6 C28 P4A 111.0(3) . . ?
C27 C28 P4A 140.9(3) . . ?
C34 C29 C30 119.8(7) . . ?
C34 C29 P3 118.3(6) . . ?
C30 C29 P3 121.8(6) . . ?
C31 C30 C29 120.0(7) . . ?
C32 C31 C30 119.6(6) . . ?
C31 C32 C33 121.9(7) . . ?
C32 C33 C34 118.5(7) . . ?
C29 C34 C33 120.0(7) . . ?
C40 C35 C36 119.6(7) . . ?
C40 C35 P3 119.2(6) . . ?
C36 C35 P3 120.9(6) . . ?
C37 C36 C35 119.9(6) . . ?
C38 C37 C36 120.0(5) . . ?
C37 C38 C39 120.6(7) . . ?
C38 C39 C40 119.8(10) . . ?
C39 C40 C35 119.8(9) . . ?
C30A C29A C34A 119.4(11) . . ?
C30A C29A P3 113.8(8) . . ?
C34A C29A P3 126.8(8) . . ?
C29A C30A C31A 120.0(9) . . ?
C32A C31A C30A 120.1(9) . . ?
C33A C32A C31A 119.9(10) . . ?
C32A C33A C34A 119.6(10) . . ?
C29A C34A C33A 120.9(10) . . ?
C36A C35A C40A 119.6(11) . . ?
C36A C35A P3 126.2(10) . . ?
C40A C35A P3 114.0(10) . . ?
C35A C36A C37A 119.9(8) . . ?
C38A C37A C36A 120.0(7) . . ?
C39A C38A C37A 119.5(10) . . ?
C40A C39A C38A 120.4(13) . . ?
C39A C40A C35A 120.4(13) . . ?
C28 P4 C47 100.6(4) . . ?
C28 P4 C41 104.9(4) . . ?
C47 P4 C41 106.5(5) . . ?
C28 P4 Se4 119.6(3) . . ?
C47 P4 Se4 112.1(4) . . ?
C41 P4 Se4 111.8(3) . . ?
C46 C41 C42 119.3(6) . . ?
C46 C41 P4 120.7(6) . . ?
C42 C41 P4 120.0(6) . . ?
C43 C42 C41 120.2(6) . . ?
C42 C43 C44 120.4(6) . . ?
C43 C44 C45 119.9(6) . . ?
C46 C45 C44 120.3(6) . . ?
C45 C46 C41 120.0(6) . . ?
C48 C47 C52 118.5(7) . . ?
C48 C47 P4 118.3(5) . . ?
C52 C47 P4 122.9(6) . . ?
C47 C48 C49 120.6(6) . . ?
C50 C49 C48 121.2(6) . . ?
C49 C50 C51 119.0(6) . . ?
C50 C51 C52 120.1(7) . . ?
C47 C52 C51 120.5(7) . . ?
C41A P4A C47A 108.1(9) . . ?
C41A P4A C28 100.4(7) . . ?
C47A P4A C28 111.0(7) . . ?
C41A P4A Se4A 112.9(6) . . ?
C47A P4A Se4A 111.1(6) . . ?
C28 P4A Se4A 112.8(5) . . ?
C46A C41A C42A 117.9(10) . . ?
C46A C41A P4A 123.6(10) . . ?
C42A C41A P4A 118.4(9) . . ?
C43A C42A C41A 120.6(9) . . ?
C44A C43A C42A 120.6(9) . . ?
C45A C44A C43A 119.7(9) . . ?
C44A C45A C46A 119.4(9) . . ?
C41A C46A C45A 121.6(10) . . ?
C48A C47A C52A 119.8(10) . . ?
C48A C47A P4A 119.8(10) . . ?
C52A C47A P4A 120.4(11) . . ?
C47A C48A C49A 119.9(10) . . ?
C50A C49A C48A 120.2(11) . . ?
C49A C50A C51A 120.1(10) . . ?
C50A C51A C52A 119.7(11) . . ?
C47A C52A C51A 120.1(12) . . ?
N7 C53 C54 106.1(2) . . ?
N7 C53 P5 118.09(19) . . ?
C54 C53 P5 135.7(2) . . ?
N9 C54 C53 107.8(2) . . ?
N9 C54 P6 119.9(2) . . ?
C53 C54 P6 131.9(2) . . ?
C60 C55 C56 120.2(6) . . ?
C60 C55 P5 125.8(5) . . ?
C56 C55 P5 113.4(5) . . ?
C55 C56 C57 119.2(6) . . ?
C58 C57 C56 120.0(6) . . ?
C59 C58 C57 119.6(6) . . ?
C58 C59 C60 120.5(5) . . ?
C55 C60 C59 120.3(6) . . ?
C66 C61 C62 116.8(6) . . ?
C66 C61 P5 120.8(4) . . ?
C62 C61 P5 122.4(5) . . ?
C63 C62 C61 120.2(6) . . ?
C64 C63 C62 121.0(5) . . ?
C65 C64 C63 119.7(6) . . ?
C64 C65 C66 120.2(6) . . ?
C65 C66 C61 122.1(5) . . ?
C60A C55A C56A 116.4(8) . . ?
C60A C55A P5 118.9(7) . . ?
C56A C55A P5 124.3(7) . . ?
C57A C56A C55A 121.9(8) . . ?
C56A C57A C58A 119.7(9) . . ?
C59A C58A C57A 119.9(8) . . ?
C58A C59A C60A 119.7(8) . . ?
C59A C60A C55A 121.9(8) . . ?
C62A C61A C66A 124.8(8) . . ?
C62A C61A P5 121.7(7) . . ?
C66A C61A P5 112.7(6) . . ?
C61A C62A C63A 115.9(7) . . ?
C64A C63A C62A 121.7(7) . . ?
C63A C64A C65A 120.3(7) . . ?
C64A C65A C66A 119.5(8) . . ?
C61A C66A C65A 117.6(7) . . ?
C68 C67 C72 118.9(8) . . ?
C68 C67 P6 119.5(8) . . ?
C72 C67 P6 121.5(9) . . ?
C69 C68 C67 121.0(7) . . ?
C70 C69 C68 119.7(8) . . ?
C69 C70 C71 120.4(9) . . ?
C70 C71 C72 120.7(10) . . ?
C71 C72 C67 119.2(9) . . ?
C72A C67A C68A 120.0(10) . . ?
C72A C67A P6 121.4(13) . . ?
C68A C67A P6 118.5(11) . . ?
C69A C68A C67A 120.1(9) . . ?
C70A C69A C68A 119.1(10) . . ?
C69A C70A C71A 121.2(12) . . ?
C72A C71A C70A 119.8(13) . . ?
C71A C72A C67A 119.8(13) . . ?
C74 C73 C78 119.2(3) . . ?
C74 C73 P6 120.1(2) . . ?
C78 C73 P6 120.7(2) . . ?
C73 C74 C75 120.5(3) . . ?
C76 C75 C74 119.7(3) . . ?
C77 C76 C75 120.1(3) . . ?
C76 C77 C78 120.5(3) . . ?
C77 C78 C73 120.0(3) . . ?
C79 O1 C82 104.6(7) . . ?
C79 O1 K1 114.4(7) . . ?
C82 O1 K1 107.9(8) . . ?
C79 O1 K1 122.8(9) . 2_766 ?
C82 O1 K1 126.1(9) . 2_766 ?
K1 O1 K1 76.1(2) . 2_766 ?
O1 C79 C80 106.8(7) . . ?
C79 C80 C81 104.1(6) . . ?
C82 C81 C80 102.7(7) . . ?
O1 C82 C81 103.0(7) . . ?
O1 C82 K1 48.8(6) . . ?
C81 C82 K1 89.7(7) . . ?
C79A O1A C82A 105.8(12) . . ?
C79A O1A K1 109.7(12) . . ?
C82A O1A K1 110.5(15) . . ?
K1 O1A K1 74.9(4) . 2_766 ?
O1A C79A C80A 107.7(12) . . ?
O1A C79A K1 47.8(8) . . ?
C80A C79A K1 103.4(13) . . ?
C79A C80A C81A 105.1(11) . . ?
C82A C81A C80A 102.1(12) . . ?
O1A C82A C81A 105.9(13) . . ?
C83 O2 C86 100.6(6) . . ?
C83 O2 K1 101.2(5) . . ?
C86 O2 K1 146.9(10) . . ?
C83 O2 K1 146.7(9) . 2_766 ?
C86 O2 K1 102.4(5) . 2_766 ?
K1 O2 K1 70.9(2) . 2_766 ?
O2 C83 C84 106.1(8) . . ?
O2 C83 K1 54.3(4) . . ?
C84 C83 K1 116.3(8) . . ?
C85 C84 C83 103.0(7) . . ?
C86 C85 C84 103.1(7) . . ?
O2 C86 C85 107.2(8) . . ?
C86A O2A C83A 103.3(5) . . ?
C86A O2A K1 150.8(7) . . ?
C83A O2A K1 99.7(4) . . ?
O2A C83A C84A 108.3(7) . . ?
O2A C83A K1 55.0(3) . . ?
C84A C83A K1 134.5(9) . . ?
C83A C84A C85A 103.4(7) . . ?
C84A C85A C86A 104.4(7) . . ?
O2A C86A C85A 104.7(8) . . ?
C90 O3 C87 109.7(5) . . ?
O3 C87 C88 107.4(5) . . ?
C89 C88 C87 102.8(6) . . ?
C88 C89 C90 102.8(6) . . ?
O3 C90 C89 106.5(7) . . ?
C90A O3A C87A 101.3(8) . . ?
O3A C87A C88A 101.2(8) . . ?
C87A C88A C89A 106.7(8) . . ?
C88A C89A C90A 96.6(9) . . ?
O3A C90A C89A 110.3(10) . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.084

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
####################################################################### 
# 
# 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_Comp10
_database_code_depnum_ccdc_archive 'CCDC 1892079'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 Mo2 N6 O5 P4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H44 Cl4 Mo2 N6 O5 P4 S4'
_chemical_formula_weight         1442.75

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   27.9452(6)
_cell_length_b                   10.2398(2)
_cell_length_c                   24.6315(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.6709(7)
_cell_angle_gamma                90
_cell_volume                     5933.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42508
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6784
_reflns_number_gt                6456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+13.5277P] 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         6784
_refine_ls_number_parameters     385
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52386(2) 0.54939(2) 0.33288(2) 0.00997(4) Uani 1 1 d . . . . .
S1 S 0.53777(2) 0.74270(4) 0.40383(2) 0.01180(8) Uani 1 1 d . . . . .
S2 S 0.29205(2) 0.87370(4) 0.26100(2) 0.01688(9) Uani 1 1 d . . . . .
P1 P 0.45419(2) 0.78569(4) 0.36409(2) 0.00991(8) Uani 1 1 d . . . . .
P2 P 0.31649(2) 0.91020(4) 0.20200(2) 0.01094(8) Uani 1 1 d . . . . .
O1 O 0.47835(5) 0.47363(12) 0.34847(6) 0.0157(2) Uani 1 1 d . . . . .
O2 O 0.58927(5) 0.48649(12) 0.38732(5) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.5000 0.47894(16) 0.2500 0.0125(3) Uani 1 2 d S T P . .
N1 N 0.45425(5) 0.69051(13) 0.26508(6) 0.0103(2) Uani 1 1 d . . . . .
N2 N 0.42930(5) 0.68831(13) 0.20131(6) 0.0114(3) Uani 1 1 d . . . . .
N3 N 0.38260(6) 0.76129(14) 0.17296(6) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.42293(6) 0.76605(15) 0.27909(7) 0.0103(3) Uani 1 1 d . . . . .
C2 C 0.37705(6) 0.81069(16) 0.22028(7) 0.0111(3) Uani 1 1 d . . . . .
C3 C 0.42230(7) 0.67805(16) 0.39267(8) 0.0131(3) Uani 1 1 d . . . . .
C4 C 0.37378(7) 0.60593(17) 0.35111(8) 0.0160(3) Uani 1 1 d . . . . .
H4 H 0.3552 0.6158 0.3057 0.019 Uiso 1 1 calc R U . . .
C5 C 0.35274(7) 0.51940(18) 0.37663(9) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.3195 0.4701 0.3487 0.024 Uiso 1 1 calc R U . . .
C6 C 0.38043(8) 0.50479(19) 0.44324(9) 0.0218(4) Uani 1 1 d . . . . .
H6 H 0.3661 0.4450 0.4605 0.026 Uiso 1 1 calc R U . . .
C7 C 0.42864(8) 0.5768(2) 0.48430(9) 0.0262(4) Uani 1 1 d . . . . .
H7A H 0.4472 0.5667 0.5297 0.031 Uiso 1 1 calc R U . . .
C8 C 0.44992(8) 0.6637(2) 0.45929(8) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.4831 0.7131 0.4874 0.027 Uiso 1 1 calc R U . . .
C9 C 0.44745(7) 0.95321(16) 0.37919(8) 0.0144(3) Uani 1 1 d . . . . .
C10 C 0.46879(8) 1.04580(18) 0.35624(9) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.4881 1.0186 0.3361 0.026 Uiso 1 1 calc R U . . .
C11 C 0.46192(9) 1.17728(19) 0.36274(10) 0.0272(4) Uani 1 1 d . . . . .
H11 H 0.4765 1.2406 0.3472 0.033 Uiso 1 1 calc R U . . .
C12 C 0.43389(8) 1.2160(2) 0.39182(10) 0.0289(4) Uani 1 1 d . . . . .
H12 H 0.4287 1.3065 0.3956 0.035 Uiso 1 1 calc R U . . .
C13 C 0.41333(9) 1.1256(2) 0.41541(10) 0.0317(5) Uani 1 1 d . . . . .
H13 H 0.3949 1.1540 0.4363 0.038 Uiso 1 1 calc R U . . .
C14 C 0.41939(8) 0.9919(2) 0.40889(10) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.4046 0.9290 0.4244 0.030 Uiso 1 1 calc R U . . .
C15 C 0.33874(7) 1.07696(17) 0.20412(8) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.31654(7) 1.17556(18) 0.22296(8) 0.0185(3) Uani 1 1 d . . . . .
H16 H 0.2905 1.1548 0.2351 0.022 Uiso 1 1 calc R U . . .
C17 C 0.33247(8) 1.30441(19) 0.22398(9) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.3171 1.3718 0.2367 0.029 Uiso 1 1 calc R U . . .
C18 C 0.37068(8) 1.33507(19) 0.20650(9) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.3816 1.4233 0.2074 0.031 Uiso 1 1 calc R U . . .
C19 C 0.39300(8) 1.2370(2) 0.18775(10) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.4193 1.2582 0.1759 0.030 Uiso 1 1 calc R U . . .
C20 C 0.37710(8) 1.10797(18) 0.18614(9) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.3922 1.0410 0.1729 0.024 Uiso 1 1 calc R U . . .
C21 C 0.26497(6) 0.86976(17) 0.11846(8) 0.0142(3) Uani 1 1 d . . . . .
C22 C 0.23639(7) 0.75103(18) 0.10547(9) 0.0195(3) Uani 1 1 d . . . . .
H22 H 0.2429 0.6960 0.1399 0.023 Uiso 1 1 calc R U . . .
C23 C 0.19826(7) 0.7136(2) 0.04173(9) 0.0239(4) Uani 1 1 d . . . . .
H23 H 0.1791 0.6322 0.0326 0.029 Uiso 1 1 calc R U . . .
C24 C 0.18821(7) 0.7946(2) -0.00829(9) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.1622 0.7685 -0.0517 0.031 Uiso 1 1 calc R U . . .
C25 C 0.21568(8) 0.9128(2) 0.00440(8) 0.0236(4) Uani 1 1 d . . . . .
H25 H 0.2080 0.9686 -0.0302 0.028 Uiso 1 1 calc R U . . .
C26 C 0.25473(7) 0.95118(18) 0.06774(8) 0.0187(3) Uani 1 1 d . . . . .
H26 H 0.2742 1.0320 0.0764 0.022 Uiso 1 1 calc R U . . .
C27 C 0.83408(19) 0.2686(5) 0.51560(13) 0.0313(6) Uani 0.928(6) 1 d D U P A 1
H27A H 0.8486 0.1817 0.5135 0.038 Uiso 0.928(6) 1 calc R U P A 1
H27B H 0.8223 0.2632 0.5469 0.038 Uiso 0.928(6) 1 calc R U P A 1
Cl1 Cl 0.77495(6) 0.30920(9) 0.43925(4) 0.0441(4) Uani 0.928(6) 1 d D U P A 1
Cl2 Cl 0.88888(6) 0.3854(2) 0.54238(7) 0.0383(3) Uani 0.928(6) 1 d D U P A 1
C27A C 0.839(3) 0.283(7) 0.5130(13) 0.048(6) Uani 0.072(6) 1 d D U P A 2
H27C H 0.8143 0.2822 0.5306 0.058 Uiso 0.072(6) 1 calc R U P A 2
H27D H 0.8590 0.1987 0.5230 0.058 Uiso 0.072(6) 1 calc R U P A 2
Cl1A Cl 0.7971(11) 0.3078(17) 0.4288(9) 0.075(6) Uani 0.072(6) 1 d D U P A 2
Cl2A Cl 0.8883(10) 0.412(3) 0.5477(11) 0.061(6) Uani 0.072(6) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.7013(12) . ?
Mo1 O2 1.7052(12) . ?
Mo1 O3 1.9139(6) . ?
Mo1 N1 2.2703(13) . ?
Mo1 N2 2.3739(13) 2_655 ?
Mo1 S1 2.5279(4) . ?
S1 P1 2.0346(5) . ?
S2 P2 1.9467(6) . ?
P1 C3 1.7837(16) . ?
P1 C9 1.7866(17) . ?
P1 C1 1.7925(15) . ?
P2 C15 1.8083(18) . ?
P2 C21 1.8112(16) . ?
P2 C2 1.8116(16) . ?
O3 Mo1 1.9138(6) 2_655 ?
N1 N2 1.3310(17) . ?
N1 C1 1.345(2) . ?
N2 N3 1.3286(18) . ?
N2 Mo1 2.3740(13) 2_655 ?
N3 C2 1.354(2) . ?
C1 C2 1.395(2) . ?
C3 C4 1.390(2) . ?
C3 C8 1.394(2) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7A 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.388(2) . ?
C9 C10 1.392(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 C20 1.399(2) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 Cl1 1.756(3) . ?
C27 Cl2 1.766(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A Cl2A 1.761(17) . ?
C27A Cl1A 1.764(17) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 105.36(6) . . ?
O1 Mo1 O3 101.33(5) . . ?
O2 Mo1 O3 107.75(5) . . ?
O1 Mo1 N1 90.46(5) . . ?
O2 Mo1 N1 161.44(5) . . ?
O3 Mo1 N1 77.79(5) . . ?
O1 Mo1 N2 167.37(5) . 2_655 ?
O2 Mo1 N2 86.74(5) . 2_655 ?
O3 Mo1 N2 77.81(5) . 2_655 ?
N1 Mo1 N2 77.01(5) . 2_655 ?
O1 Mo1 S1 93.19(4) . . ?
O2 Mo1 S1 93.02(4) . . ?
O3 Mo1 S1 150.18(5) . . ?
N1 Mo1 S1 76.17(3) . . ?
N2 Mo1 S1 82.38(3) 2_655 . ?
P1 S1 Mo1 97.394(18) . . ?
C3 P1 C9 112.33(8) . . ?
C3 P1 C1 111.06(7) . . ?
C9 P1 C1 108.13(7) . . ?
C3 P1 S1 111.40(6) . . ?
C9 P1 S1 109.28(6) . . ?
C1 P1 S1 104.28(5) . . ?
C15 P2 C21 107.39(8) . . ?
C15 P2 C2 105.28(7) . . ?
C21 P2 C2 102.52(7) . . ?
C15 P2 S2 114.42(6) . . ?
C21 P2 S2 114.84(6) . . ?
C2 P2 S2 111.32(5) . . ?
Mo1 O3 Mo1 135.71(9) 2_655 . ?
N2 N1 C1 108.28(12) . . ?
N2 N1 Mo1 123.52(10) . . ?
C1 N1 Mo1 126.53(10) . . ?
N3 N2 N1 110.54(12) . . ?
N3 N2 Mo1 136.37(10) . 2_655 ?
N1 N2 Mo1 113.01(9) . 2_655 ?
N2 N3 C2 107.11(12) . . ?
N1 C1 C2 106.42(13) . . ?
N1 C1 P1 112.95(11) . . ?
C2 C1 P1 140.48(12) . . ?
N3 C2 C1 107.65(13) . . ?
N3 C2 P2 121.46(11) . . ?
C1 C2 P2 130.85(12) . . ?
C4 C3 C8 120.72(15) . . ?
C4 C3 P1 122.28(12) . . ?
C8 C3 P1 116.92(13) . . ?
C5 C4 C3 119.27(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.02(16) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.44(16) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.98(17) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 119.57(17) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C14 C9 C10 120.48(17) . . ?
C14 C9 P1 122.47(14) . . ?
C10 C9 P1 116.94(13) . . ?
C11 C10 C9 119.99(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.71(19) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.80(19) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.47(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 118.53(19) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C20 119.82(16) . . ?
C16 C15 P2 119.16(13) . . ?
C20 C15 P2 121.02(13) . . ?
C17 C16 C15 119.99(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.20(18) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.01(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.29(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.69(17) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 119.99(15) . . ?
C22 C21 P2 117.77(13) . . ?
C26 C21 P2 122.21(13) . . ?
C23 C22 C21 119.58(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.20(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.35(17) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.41(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.45(18) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
Cl1 C27 Cl2 111.36(19) . . ?
Cl1 C27 H27A 109.4 . . ?
Cl2 C27 H27A 109.4 . . ?
Cl1 C27 H27B 109.4 . . ?
Cl2 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
Cl2A C27A Cl1A 108.2(17) . . ?
Cl2A C27A H27C 110.1 . . ?
Cl1A C27A H27C 110.0 . . ?
Cl2A C27A H27D 110.0 . . ?
Cl1A C27A H27D 110.0 . . ?
H27C C27A H27D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 0.49(17) . . . . ?
Mo1 N1 N2 N3 166.59(10) . . . . ?
C1 N1 N2 Mo1 -176.79(10) . . . 2_655 ?
Mo1 N1 N2 Mo1 -10.70(14) . . . 2_655 ?
N1 N2 N3 C2 -0.79(17) . . . . ?
Mo1 N2 N3 C2 175.58(12) 2_655 . . . ?
N2 N1 C1 C2 0.01(17) . . . . ?
Mo1 N1 C1 C2 -165.56(10) . . . . ?
N2 N1 C1 P1 -176.40(10) . . . . ?
Mo1 N1 C1 P1 18.03(17) . . . . ?
C3 P1 C1 N1 -99.28(12) . . . . ?
C9 P1 C1 N1 137.05(12) . . . . ?
S1 P1 C1 N1 20.82(12) . . . . ?
C3 P1 C1 C2 86.1(2) . . . . ?
C9 P1 C1 C2 -37.5(2) . . . . ?
S1 P1 C1 C2 -153.76(18) . . . . ?
N2 N3 C2 C1 0.77(17) . . . . ?
N2 N3 C2 P2 -176.98(11) . . . . ?
N1 C1 C2 N3 -0.48(17) . . . . ?
P1 C1 C2 N3 174.31(15) . . . . ?
N1 C1 C2 P2 176.99(12) . . . . ?
P1 C1 C2 P2 -8.2(3) . . . . ?
C15 P2 C2 N3 -92.98(14) . . . . ?
C21 P2 C2 N3 19.23(15) . . . . ?
S2 P2 C2 N3 142.50(12) . . . . ?
C15 P2 C2 C1 89.85(16) . . . . ?
C21 P2 C2 C1 -157.94(15) . . . . ?
S2 P2 C2 C1 -34.67(17) . . . . ?
C9 P1 C3 C4 111.76(15) . . . . ?
C1 P1 C3 C4 -9.49(17) . . . . ?
S1 P1 C3 C4 -125.26(13) . . . . ?
C9 P1 C3 C8 -71.48(16) . . . . ?
C1 P1 C3 C8 167.28(14) . . . . ?
S1 P1 C3 C8 51.50(15) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
P1 C3 C4 C5 176.97(14) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
P1 C3 C8 C7 -177.01(16) . . . . ?
C3 P1 C9 C14 -1.08(17) . . . . ?
C1 P1 C9 C14 121.83(15) . . . . ?
S1 P1 C9 C14 -125.24(14) . . . . ?
C3 P1 C9 C10 -177.29(13) . . . . ?
C1 P1 C9 C10 -54.38(15) . . . . ?
S1 P1 C9 C10 58.55(14) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
P1 C9 C10 C11 176.05(15) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
P1 C9 C14 C13 -176.36(15) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C21 P2 C15 C16 102.16(14) . . . . ?
C2 P2 C15 C16 -149.12(13) . . . . ?
S2 P2 C15 C16 -26.57(15) . . . . ?
C21 P2 C15 C20 -76.81(15) . . . . ?
C2 P2 C15 C20 31.91(16) . . . . ?
S2 P2 C15 C20 154.46(12) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
P2 C15 C16 C17 -179.06(14) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C15 -0.6(3) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
P2 C15 C20 C19 179.45(14) . . . . ?
C15 P2 C21 C22 -172.21(13) . . . . ?
C2 P2 C21 C22 77.16(14) . . . . ?
S2 P2 C21 C22 -43.72(14) . . . . ?
C15 P2 C21 C26 9.79(16) . . . . ?
C2 P2 C21 C26 -100.84(14) . . . . ?
S2 P2 C21 C26 138.29(12) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?
P2 C21 C22 C23 -177.19(13) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P2 C21 C26 C25 178.21(13) . . . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.064











_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp4
_database_code_depnum_ccdc_archive 'CCDC 1892072'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C172 H152 Co2 K2 N18 O4 P12 Se12, 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 Se12'
_chemical_formula_weight         4194.53

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'
P P 0.1023 0.0942 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_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                   16.1262(6)
_cell_length_b                   16.3809(6)
_cell_length_c                   20.5889(7)
_cell_angle_alpha                67.647(1)
_cell_angle_beta                 89.772(1)
_cell_angle_gamma                62.696(1)
_cell_volume                     4372.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.98

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_process_details   'SADABS 2008/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.311
_diffrn_reflns_number            50814
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17239
_reflns_number_gt                13512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+7.1784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17239
_refine_ls_number_parameters     1714
_refine_ls_number_restraints     3728
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.963
_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
Se2 Se 0.21834(3) 0.92614(3) 0.13676(2) 0.02282(9) Uani 1 1 d . . . . .
Se5 Se 0.78462(3) 0.30082(3) 0.36398(2) 0.01880(8) Uani 1 1 d . . . . .
Se6 Se 1.01197(3) 0.46119(3) 0.14836(2) 0.02456(9) Uani 1 1 d . . . . .
Co1 Co 0.61558(3) 0.43510(3) 0.27653(2) 0.01542(10) Uani 1 1 d D . . . .
K1 K 0.54674(6) 0.48539(6) 0.08087(4) 0.02264(18) Uani 1 1 d D . . . .
P2 P 0.21798(6) 0.78767(7) 0.16946(5) 0.01671(19) Uani 1 1 d D . . . .
P6 P 0.87593(6) 0.57977(7) 0.13891(5) 0.01527(19) Uani 1 1 d . . . . .
O2 O 0.4458(2) 0.6660(2) -0.04132(15) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.4812(2) 0.5544(2) 0.21704(15) 0.0174(6) Uani 1 1 d . . . . .
N2 N 0.4300(2) 0.5427(2) 0.17323(16) 0.0204(7) Uani 1 1 d . . . . .
N3 N 0.3402(2) 0.6184(2) 0.15325(16) 0.0203(7) Uani 1 1 d . . . . .
N7 N 0.6908(2) 0.4843(2) 0.20264(14) 0.0149(6) Uani 1 1 d . . . . .
N8 N 0.6442(2) 0.5627(2) 0.13889(15) 0.0179(6) Uani 1 1 d . . . . .
N9 N 0.7007(2) 0.5998(2) 0.11003(15) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.4231(2) 0.6403(3) 0.22439(18) 0.0168(7) Uani 1 1 d D . . . .
C2 C 0.3329(2) 0.6807(3) 0.18328(18) 0.0164(7) Uani 1 1 d . . . . .
Se1 Se 0.6127(7) 0.5534(6) 0.3350(6) 0.0231(2) Uani 0.603(18) 1 d D U P A 1
P1 P 0.4710(6) 0.6757(7) 0.2812(4) 0.0203(12) Uani 0.603(18) 1 d D U P A 1
C3 C 0.4783(12) 0.7872(9) 0.2259(6) 0.0246(17) Uani 0.603(18) 1 d D U P A 1
C4 C 0.4931(9) 0.8019(9) 0.1572(6) 0.029(2) Uani 0.603(18) 1 d D U P A 1
H4 H 0.491772 0.758556 0.137493 0.034 Uiso 0.603(18) 1 calc R U P A 1
C5 C 0.5101(11) 0.8812(9) 0.1170(6) 0.033(2) Uani 0.603(18) 1 d D U P A 1
H5 H 0.525040 0.888868 0.071132 0.039 Uiso 0.603(18) 1 calc R U P A 1
C6 C 0.5053(9) 0.9483(8) 0.1438(6) 0.035(2) Uani 0.603(18) 1 d D U P A 1
H6 H 0.515108 1.003197 0.115671 0.042 Uiso 0.603(18) 1 calc R U P A 1
C7 C 0.4863(8) 0.9362(7) 0.2110(6) 0.037(2) Uani 0.603(18) 1 d D U P A 1
H7 H 0.483231 0.982754 0.229027 0.045 Uiso 0.603(18) 1 calc R U P A 1
C8 C 0.4717(8) 0.8570(7) 0.2524(6) 0.0319(19) Uani 0.603(18) 1 d D U P A 1
H8 H 0.457229 0.849716 0.298368 0.038 Uiso 0.603(18) 1 calc R U P A 1
C9 C 0.3981(9) 0.7001(8) 0.3463(6) 0.0235(18) Uani 0.603(18) 1 d D U P A 1
C10 C 0.3246(7) 0.7968(8) 0.3333(6) 0.029(2) Uani 0.603(18) 1 d D U P A 1
H10 H 0.310839 0.853011 0.289082 0.034 Uiso 0.603(18) 1 calc R U P A 1
C11 C 0.2715(7) 0.8105(9) 0.3855(6) 0.035(2) Uani 0.603(18) 1 d D U P A 1
H11 H 0.222300 0.876525 0.377293 0.042 Uiso 0.603(18) 1 calc R U P A 1
C12 C 0.2901(8) 0.7287(9) 0.4489(6) 0.034(2) Uani 0.603(18) 1 d D U P A 1
H12 H 0.252984 0.738440 0.484000 0.041 Uiso 0.603(18) 1 calc R U P A 1
C13 C 0.3622(8) 0.6329(9) 0.4619(6) 0.035(2) Uani 0.603(18) 1 d D U P A 1
H13 H 0.374199 0.576904 0.505684 0.042 Uiso 0.603(18) 1 calc R U P A 1
C14 C 0.4173(8) 0.6177(8) 0.4113(6) 0.0299(19) Uani 0.603(18) 1 d D U P A 1
H14 H 0.467805 0.551778 0.420706 0.036 Uiso 0.603(18) 1 calc R U P A 1
Se1A Se 0.6122(11) 0.5516(9) 0.3369(9) 0.0231(2) Uani 0.397(18) 1 d D U P A 2
P1A P 0.4756(9) 0.6773(10) 0.2775(7) 0.0192(16) Uani 0.397(18) 1 d D U P A 2
C3A C 0.4860(19) 0.7846(14) 0.2176(9) 0.025(2) Uani 0.397(18) 1 d D U P A 2
C4A C 0.5070(13) 0.7887(15) 0.1524(8) 0.029(2) Uani 0.397(18) 1 d D U P A 2
H4A H 0.512539 0.736821 0.139489 0.035 Uiso 0.397(18) 1 calc DR U P A 2
C5A C 0.5204(17) 0.8660(14) 0.1043(10) 0.035(3) Uani 0.397(18) 1 d D U P A 2
H5A H 0.527024 0.871952 0.057103 0.043 Uiso 0.397(18) 1 calc R U P A 2
C6A C 0.5240(13) 0.9335(13) 0.1266(9) 0.038(3) Uani 0.397(18) 1 d D U P A 2
H6A H 0.533383 0.986863 0.094680 0.046 Uiso 0.397(18) 1 calc R U P A 2
C7A C 0.5142(12) 0.9240(12) 0.1950(9) 0.037(2) Uani 0.397(18) 1 d D U P A 2
H7A H 0.517393 0.970734 0.210086 0.044 Uiso 0.397(18) 1 calc R U P A 2
C8A C 0.4995(12) 0.8471(11) 0.2427(9) 0.033(2) Uani 0.397(18) 1 d D U P A 2
H8A H 0.498621 0.837144 0.291175 0.040 Uiso 0.397(18) 1 calc R U P A 2
C9A C 0.3944(14) 0.7147(11) 0.3340(10) 0.023(2) Uani 0.397(18) 1 d D U P A 2
C10A C 0.3411(12) 0.8143(11) 0.3245(9) 0.025(3) Uani 0.397(18) 1 d D U P A 2
H10A H 0.340030 0.867786 0.283592 0.030 Uiso 0.397(18) 1 calc R U P A 2
C11A C 0.2893(12) 0.8349(11) 0.3754(9) 0.034(3) Uani 0.397(18) 1 d D U P A 2
H11A H 0.252250 0.903322 0.368867 0.041 Uiso 0.397(18) 1 calc R U P A 2
C12A C 0.2901(13) 0.7595(12) 0.4346(10) 0.035(3) Uani 0.397(18) 1 d D U P A 2
H12A H 0.256223 0.775631 0.469835 0.042 Uiso 0.397(18) 1 calc R U P A 2
C13A C 0.3398(12) 0.6598(13) 0.4440(9) 0.032(3) Uani 0.397(18) 1 d D U P A 2
H13A H 0.338186 0.607318 0.484142 0.039 Uiso 0.397(18) 1 calc R U P A 2
C14A C 0.3924(11) 0.6381(12) 0.3931(8) 0.028(2) Uani 0.397(18) 1 d D U P A 2
H14A H 0.427450 0.569810 0.398904 0.034 Uiso 0.397(18) 1 calc R U P A 2
C15 C 0.1399(12) 0.7870(12) 0.1059(4) 0.0218(14) Uani 0.689(10) 1 d D U P B 1
C16 C 0.0911(6) 0.8711(5) 0.0417(4) 0.0411(17) Uani 0.689(10) 1 d D U P B 1
H16 H 0.101411 0.927276 0.029481 0.049 Uiso 0.689(10) 1 calc R U P B 1
C17 C 0.0265(6) 0.8745(6) -0.0055(4) 0.0507(19) Uani 0.689(10) 1 d D U P B 1
H17 H -0.005615 0.932176 -0.050256 0.061 Uiso 0.689(10) 1 calc R U P B 1
C18 C 0.0094(6) 0.7957(7) 0.0123(5) 0.0395(18) Uani 0.689(10) 1 d D U P B 1
H18 H -0.036245 0.799470 -0.019386 0.047 Uiso 0.689(10) 1 calc R U P B 1
C19 C 0.0581(5) 0.7103(6) 0.0761(4) 0.0321(15) Uani 0.689(10) 1 d D U P B 1
H19 H 0.047423 0.654377 0.087537 0.039 Uiso 0.689(10) 1 calc R U P B 1
C20 C 0.1223(5) 0.7058(5) 0.1234(4) 0.0242(13) Uani 0.689(10) 1 d D U P B 1
H20 H 0.154563 0.647548 0.167846 0.029 Uiso 0.689(10) 1 calc R U P B 1
C15A C 0.140(3) 0.796(3) 0.1009(8) 0.026(3) Uani 0.311(10) 1 d D U P B 2
C16A C 0.1349(12) 0.8511(12) 0.0301(7) 0.031(2) Uani 0.311(10) 1 d D U P B 2
H16A H 0.172599 0.883275 0.017203 0.037 Uiso 0.311(10) 1 calc R U P B 2
C17A C 0.0742(12) 0.8596(11) -0.0224(7) 0.036(2) Uani 0.311(10) 1 d D U P B 2
H17A H 0.070999 0.897840 -0.071423 0.043 Uiso 0.311(10) 1 calc R U P B 2
C18A C 0.0191(14) 0.8150(16) -0.0063(8) 0.033(2) Uani 0.311(10) 1 d D U P B 2
H18A H -0.026797 0.827542 -0.042788 0.040 Uiso 0.311(10) 1 calc R U P B 2
C19A C 0.0311(12) 0.7516(15) 0.0639(8) 0.038(2) Uani 0.311(10) 1 d D U P B 2
H19A H 0.000352 0.711928 0.075806 0.045 Uiso 0.311(10) 1 calc R U P B 2
C20A C 0.0888(12) 0.7457(14) 0.1175(8) 0.035(3) Uani 0.311(10) 1 d D U P B 2
H20A H 0.092759 0.706339 0.166342 0.042 Uiso 0.311(10) 1 calc R U P B 2
C21 C 0.1785(2) 0.7488(3) 0.25302(19) 0.0217(8) Uani 1 1 d . . . . .
C22 C 0.1145(3) 0.8214(3) 0.2732(2) 0.0329(10) Uani 1 1 d . . . . .
H22 H 0.094252 0.891029 0.244754 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0793(3) 0.7935(4) 0.3347(3) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.034438 0.844092 0.347879 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1090(3) 0.6938(4) 0.3761(2) 0.0452(13) Uani 1 1 d . . . . .
H24 H 0.085150 0.675012 0.418352 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1732(3) 0.6199(4) 0.3573(2) 0.0433(12) Uani 1 1 d . . . . .
H25 H 0.193276 0.550391 0.386173 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2086(3) 0.6477(3) 0.2958(2) 0.0346(10) Uani 1 1 d . . . . .
H26 H 0.253710 0.596788 0.283021 0.042 Uiso 1 1 calc R U . . .
Se3 Se 0.5449(3) 0.3640(3) 0.3828(2) 0.0252(5) Uani 0.7044(14) 1 d D U P A 1
Se4 Se 0.64559(6) -0.03458(6) 0.34486(5) 0.0374(2) Uani 0.7044(14) 1 d D U P A
1
P3 P 0.5549(4) 0.2467(4) 0.3564(3) 0.0199(7) Uani 0.7044(14) 1 d D U P A 1
P4 P 0.7330(3) 0.0263(4) 0.29979(18) 0.0214(7) Uani 0.7044(14) 1 d D U P A 1
N4 N 0.6277(16) 0.3219(8) 0.2470(8) 0.0158(16) Uani 0.7044(14) 1 d D U P A 1
N5 N 0.6799(18) 0.3026(9) 0.1982(10) 0.0172(15) Uani 0.7044(14) 1 d D U P A 1
N6 N 0.7132(13) 0.2069(8) 0.2088(7) 0.0189(15) Uani 0.7044(14) 1 d D U P A 1
C27 C 0.6276(7) 0.2350(6) 0.2904(4) 0.0154(13) Uani 0.7044(14) 1 d D U P A 1
C28 C 0.6831(8) 0.1618(5) 0.2665(4) 0.0162(13) Uani 0.7044(14) 1 d D U P A 1
C29 C 0.4403(5) 0.2707(7) 0.3192(5) 0.0297(13) Uani 0.7044(14) 1 d D U P A 1
C30 C 0.3572(4) 0.3539(5) 0.3174(4) 0.0435(14) Uani 0.7044(14) 1 d D U P A 1
H30 H 0.360928 0.396870 0.336463 0.052 Uiso 0.7044(14) 1 calc R U P A 1
C31 C 0.2684(5) 0.3743(6) 0.2874(4) 0.0569(17) Uani 0.7044(14) 1 d D U P A 1
H31 H 0.211599 0.430762 0.286362 0.068 Uiso 0.7044(14) 1 calc R U P A 1
C32 C 0.2640(6) 0.3126(6) 0.2596(5) 0.0563(19) Uani 0.7044(14) 1 d D U P A 1
H32 H 0.203486 0.325993 0.239907 0.068 Uiso 0.7044(14) 1 calc R U P A 1
C33 C 0.3450(5) 0.2315(7) 0.2596(4) 0.0540(17) Uani 0.7044(14) 1 d D U P A 1
H33 H 0.340713 0.189310 0.239998 0.065 Uiso 0.7044(14) 1 calc R U P A 1
C34 C 0.4345(5) 0.2114(6) 0.2888(4) 0.0438(15) Uani 0.7044(14) 1 d D U P A 1
H34 H 0.491098 0.156861 0.287440 0.053 Uiso 0.7044(14) 1 calc R U P A 1
C35 C 0.6103(5) 0.1292(5) 0.4371(3) 0.0263(15) Uani 0.7044(14) 1 d D U P A 1
C36 C 0.5539(5) 0.0929(5) 0.4766(3) 0.0363(13) Uani 0.7044(14) 1 d D U P A 1
H36 H 0.487298 0.125501 0.458660 0.044 Uiso 0.7044(14) 1 calc R U P A 1
C37 C 0.5973(5) 0.0081(5) 0.5426(3) 0.0448(14) Uani 0.7044(14) 1 d D U P A 1
H37 H 0.560083 -0.017052 0.570481 0.054 Uiso 0.7044(14) 1 calc R U P A 1
C38 C 0.6939(5) -0.0389(5) 0.5673(4) 0.0450(16) Uani 0.7044(14) 1 d D U P A 1
H38 H 0.723085 -0.097655 0.611684 0.054 Uiso 0.7044(14) 1 calc R U P A 1
C39 C 0.7496(9) -0.0027(10) 0.5291(7) 0.0351(18) Uani 0.7044(14) 1 d D U P A 1
H39 H 0.816527 -0.036959 0.546318 0.042 Uiso 0.7044(14) 1 calc R U P A 1
C40 C 0.7059(9) 0.0847(12) 0.4650(9) 0.0279(17) Uani 0.7044(14) 1 d D U P A 1
H40 H 0.742316 0.113933 0.440358 0.033 Uiso 0.7044(14) 1 calc R U P A 1
C41 C 0.7710(6) -0.0001(7) 0.2232(4) 0.0248(12) Uani 0.7044(14) 1 d D U P A 1
C42 C 0.7122(5) -0.0120(6) 0.1828(4) 0.0308(14) Uani 0.7044(14) 1 d D U P A 1
H42 H 0.652337 -0.003225 0.194021 0.037 Uiso 0.7044(14) 1 calc R U P A 1
C43 C 0.7405(5) -0.0366(5) 0.1261(4) 0.0364(14) Uani 0.7044(14) 1 d D U P A 1
H43 H 0.698874 -0.042175 0.097716 0.044 Uiso 0.7044(14) 1 calc R U P A 1
C44 C 0.8278(6) -0.0529(6) 0.1106(4) 0.0394(15) Uani 0.7044(14) 1 d D U P A 1
H44 H 0.846716 -0.070544 0.071912 0.047 Uiso 0.7044(14) 1 calc R U P A 1
C45 C 0.8883(5) -0.0437(5) 0.1508(4) 0.0411(15) Uani 0.7044(14) 1 d D U P A 1
H45 H 0.949385 -0.055970 0.140675 0.049 Uiso 0.7044(14) 1 calc R U P A 1
C46 C 0.8589(6) -0.0162(6) 0.2067(4) 0.0343(16) Uani 0.7044(14) 1 d D U P A 1
H46 H 0.899886 -0.008437 0.233871 0.041 Uiso 0.7044(14) 1 calc R U P A 1
C47 C 0.8413(7) -0.0251(7) 0.3639(5) 0.0243(13) Uani 0.7044(14) 1 d D U P A 1
C48 C 0.8767(6) -0.1206(6) 0.4215(4) 0.0280(15) Uani 0.7044(14) 1 d D U P A 1
H48 H 0.845752 -0.159203 0.426000 0.034 Uiso 0.7044(14) 1 calc R U P A 1
C49 C 0.9575(5) -0.1590(5) 0.4723(4) 0.0351(18) Uani 0.7044(14) 1 d D U P A 1
H49 H 0.981958 -0.224215 0.511154 0.042 Uiso 0.7044(14) 1 calc R U P A 1
C50 C 1.0016(5) -0.1028(5) 0.4661(4) 0.0369(16) Uani 0.7044(14) 1 d D U P A 1
H50 H 1.056579 -0.129147 0.500831 0.044 Uiso 0.7044(14) 1 calc R U P A 1
C51 C 0.9661(6) -0.0072(5) 0.4090(3) 0.0335(16) Uani 0.7044(14) 1 d D U P A 1
H51 H 0.996188 0.032032 0.405355 0.040 Uiso 0.7044(14) 1 calc R U P A 1
C52 C 0.8871(7) 0.0305(7) 0.3580(5) 0.0253(16) Uani 0.7044(14) 1 d D U P A 1
H52 H 0.864004 0.094982 0.318518 0.030 Uiso 0.7044(14) 1 calc R U P A 1
Se3A Se 0.5338(8) 0.3597(8) 0.3727(6) 0.0283(12) Uani 0.2956(14) 1 d D U P A 2
Se4A Se 0.63385(16) -0.02279(15) 0.30773(13) 0.0374(2) Uani 0.2956(14) 1 d D U
P A 2
P3A P 0.5557(9) 0.2388(9) 0.3460(6) 0.0208(15) Uani 0.2956(14) 1 d D U P A 2
P4A P 0.7321(7) 0.0297(9) 0.2826(4) 0.0197(14) Uani 0.2956(14) 1 d D U P A 2
N4A N 0.629(4) 0.322(2) 0.239(2) 0.015(3) Uani 0.2956(14) 1 d D U P A 2
N5A N 0.683(4) 0.306(2) 0.191(2) 0.016(3) Uani 0.2956(14) 1 d D U P A 2
N6A N 0.719(3) 0.2106(18) 0.1998(18) 0.016(3) Uani 0.2956(14) 1 d D U P A 2
C27A C 0.6275(18) 0.2341(14) 0.2793(11) 0.017(2) Uani 0.2956(14) 1 d D U P A 2
C28A C 0.6854(18) 0.1639(11) 0.2542(11) 0.017(2) Uani 0.2956(14) 1 d D U P A 2
C29A C 0.4440(10) 0.2557(17) 0.3096(11) 0.028(2) Uani 0.2956(14) 1 d D U P A 2
C30A C 0.3655(8) 0.2939(13) 0.3402(8) 0.037(2) Uani 0.2956(14) 1 d D U P A 2
H30A H 0.370708 0.310929 0.378673 0.045 Uiso 0.2956(14) 1 calc R U P A 2
C31A C 0.2798(9) 0.3065(14) 0.3127(9) 0.047(2) Uani 0.2956(14) 1 d D U P A 2
H31A H 0.224938 0.335458 0.331207 0.056 Uiso 0.2956(14) 1 calc R U P A 2
C32A C 0.2731(12) 0.2775(16) 0.2591(11) 0.043(3) Uani 0.2956(14) 1 d D U P A 2
H32A H 0.214521 0.283644 0.243111 0.052 Uiso 0.2956(14) 1 calc R U P A 2
C33A C 0.3498(11) 0.2398(15) 0.2283(9) 0.042(2) Uani 0.2956(14) 1 d D U P A 2
H33A H 0.344247 0.223068 0.189673 0.051 Uiso 0.2956(14) 1 calc R U P A 2
C34A C 0.4357(10) 0.2271(13) 0.2563(8) 0.032(2) Uani 0.2956(14) 1 d D U P A 2
H34A H 0.490504 0.197805 0.237803 0.038 Uiso 0.2956(14) 1 calc R U P A 2
C35A C 0.6189(12) 0.1180(11) 0.4240(9) 0.026(3) Uani 0.2956(14) 1 d D U P A 2
C36A C 0.5856(9) 0.0482(9) 0.4485(6) 0.030(2) Uani 0.2956(14) 1 d D U P A 2
H36A H 0.529201 0.061405 0.422238 0.035 Uiso 0.2956(14) 1 calc R U P A 2
C37A C 0.6356(9) -0.0406(9) 0.5116(6) 0.034(2) Uani 0.2956(14) 1 d D U P A 2
H37A H 0.611853 -0.086529 0.529680 0.041 Uiso 0.2956(14) 1 calc R U P A 2
C38A C 0.7203(10) -0.0612(12) 0.5476(7) 0.033(3) Uani 0.2956(14) 1 d D U P A 2
H38A H 0.754652 -0.121846 0.590285 0.040 Uiso 0.2956(14) 1 calc R U P A 2
C39A C 0.755(2) 0.005(2) 0.5223(18) 0.031(3) Uani 0.2956(14) 1 d D U P A 2
H39A H 0.812344 -0.008542 0.548165 0.037 Uiso 0.2956(14) 1 calc R U P A 2
C40A C 0.707(2) 0.092(3) 0.458(2) 0.026(3) Uani 0.2956(14) 1 d D U P A 2
H40A H 0.733913 0.134067 0.438121 0.031 Uiso 0.2956(14) 1 calc R U P A 2
C41A C 0.7856(14) 0.0010(19) 0.2111(10) 0.028(2) Uani 0.2956(14) 1 d D U P A 2
C42A C 0.7387(12) -0.0194(16) 0.1673(9) 0.034(2) Uani 0.2956(14) 1 d D U P A 2
H42A H 0.680387 -0.018743 0.175146 0.040 Uiso 0.2956(14) 1 calc R U P A 2
C43A C 0.7792(13) -0.0405(16) 0.1122(9) 0.039(3) Uani 0.2956(14) 1 d D U P A 2
H43A H 0.749419 -0.056516 0.082788 0.047 Uiso 0.2956(14) 1 calc R U P A 2
C44A C 0.8620(12) -0.0385(15) 0.0999(9) 0.047(3) Uani 0.2956(14) 1 d D U P A 2
H44A H 0.891088 -0.057100 0.063824 0.056 Uiso 0.2956(14) 1 calc R U P A 2
C45A C 0.9037(12) -0.0100(14) 0.1388(9) 0.044(3) Uani 0.2956(14) 1 d D U P A 2
H45A H 0.958078 -0.003565 0.127198 0.053 Uiso 0.2956(14) 1 calc R U P A 2
C46A C 0.8653(13) 0.0092(15) 0.1956(10) 0.035(2) Uani 0.2956(14) 1 d D U P A 2
H46A H 0.894027 0.027980 0.223358 0.042 Uiso 0.2956(14) 1 calc R U P A 2
C47A C 0.8281(16) -0.0286(16) 0.3595(11) 0.023(2) Uani 0.2956(14) 1 d D U P A 2
C48A C 0.8527(14) -0.1259(13) 0.4109(10) 0.026(3) Uani 0.2956(14) 1 d D U P A 2
H48A H 0.818507 -0.158034 0.405675 0.031 Uiso 0.2956(14) 1 calc R U P A 2
C49A C 0.9266(11) -0.1753(11) 0.4693(8) 0.025(3) Uani 0.2956(14) 1 d D U P A 2
H49A H 0.942013 -0.240565 0.504857 0.029 Uiso 0.2956(14) 1 calc R U P A 2
C50A C 0.9780(12) -0.1304(12) 0.4761(9) 0.028(3) Uani 0.2956(14) 1 d D U P A 2
H50A H 1.030696 -0.166609 0.515237 0.033 Uiso 0.2956(14) 1 calc R U P A 2
C51A C 0.9549(13) -0.0334(12) 0.4271(8) 0.027(3) Uani 0.2956(14) 1 d D U P A 2
H51A H 0.989312 -0.001831 0.433039 0.033 Uiso 0.2956(14) 1 calc R U P A 2
C52A C 0.8787(19) 0.0166(17) 0.3683(12) 0.026(3) Uani 0.2956(14) 1 d D U P A 2
H52A H 0.861681 0.083007 0.333896 0.031 Uiso 0.2956(14) 1 calc R U P A 2
C53 C 0.7807(2) 0.4682(2) 0.21581(17) 0.0145(7) Uani 1 1 d . . . . .
C54 C 0.7860(2) 0.5432(2) 0.15625(17) 0.0142(7) Uani 1 1 d . . . . .
P5 P 0.86275(6) 0.36067(7) 0.29610(5) 0.0187(2) Uani 1 1 d D U . . .
C55 C 0.9533(6) 0.2680(8) 0.2725(6) 0.0233(17) Uani 0.596(5) 1 d D U P C 1
C56 C 1.0469(5) 0.2051(5) 0.3100(3) 0.0281(14) Uani 0.596(5) 1 d D U P C 1
H56 H 1.068348 0.213061 0.348894 0.034 Uiso 0.596(5) 1 calc R U P C 1
C57 C 1.1087(5) 0.1306(5) 0.2903(4) 0.0392(17) Uani 0.596(5) 1 d D U P C 1
H57 H 1.173519 0.089099 0.315089 0.047 Uiso 0.596(5) 1 calc R U P C 1
C58 C 1.0792(6) 0.1152(7) 0.2363(5) 0.0357(19) Uani 0.596(5) 1 d D U P C 1
H58 H 1.122307 0.062233 0.224498 0.043 Uiso 0.596(5) 1 calc R U P C 1
C59 C 0.9858(6) 0.1776(6) 0.1991(4) 0.0343(17) Uani 0.596(5) 1 d D U P C 1
H59 H 0.964819 0.168895 0.160422 0.041 Uiso 0.596(5) 1 calc R U P C 1
C60 C 0.9218(6) 0.2540(6) 0.2180(4) 0.0289(16) Uani 0.596(5) 1 d D U P C 1
H60 H 0.856984 0.295659 0.193283 0.035 Uiso 0.596(5) 1 calc R U P C 1
C61 C 0.9173(6) 0.4014(8) 0.3480(5) 0.0228(15) Uani 0.596(5) 1 d D U P C 1
C62 C 0.8724(5) 0.4346(5) 0.3977(4) 0.0250(14) Uani 0.596(5) 1 d D U P C 1
H62 H 0.815090 0.433228 0.406550 0.030 Uiso 0.596(5) 1 calc R U P C 1
C63 C 0.9094(5) 0.4696(6) 0.4349(4) 0.0332(15) Uani 0.596(5) 1 d D U P C 1
H63 H 0.876907 0.492524 0.468284 0.040 Uiso 0.596(5) 1 calc R U P C 1
C64 C 0.9926(6) 0.4714(6) 0.4236(4) 0.0378(16) Uani 0.596(5) 1 d D U P C 1
H64 H 1.017753 0.495500 0.449174 0.045 Uiso 0.596(5) 1 calc R U P C 1
C65 C 1.0389(6) 0.4385(6) 0.3758(4) 0.0368(15) Uani 0.596(5) 1 d D U P C 1
H65 H 1.097235 0.438313 0.368976 0.044 Uiso 0.596(5) 1 calc R U P C 1
C66 C 1.0022(5) 0.4049(6) 0.3365(4) 0.0298(13) Uani 0.596(5) 1 d D U P C 1
H66 H 1.034329 0.384352 0.302096 0.036 Uiso 0.596(5) 1 calc R U P C 1
C55A C 0.9374(10) 0.2667(11) 0.2624(8) 0.025(2) Uani 0.404(5) 1 d D U P C 2
C56A C 1.0110(9) 0.1728(8) 0.3098(6) 0.047(3) Uani 0.404(5) 1 d D U P C 2
H56A H 1.023912 0.159560 0.358856 0.057 Uiso 0.404(5) 1 calc R U P C 2
C57A C 1.0666(9) 0.0974(9) 0.2884(6) 0.054(3) Uani 0.404(5) 1 d D U P C 2
H57A H 1.115770 0.033123 0.322178 0.065 Uiso 0.404(5) 1 calc R U P C 2
C58A C 1.0491(10) 0.1175(10) 0.2167(6) 0.040(3) Uani 0.404(5) 1 d D U P C 2
H58A H 1.089828 0.069472 0.199830 0.047 Uiso 0.404(5) 1 calc R U P C 2
C59A C 0.9731(9) 0.2064(9) 0.1706(6) 0.035(2) Uani 0.404(5) 1 d D U P C 2
H59A H 0.957893 0.217263 0.122494 0.043 Uiso 0.404(5) 1 calc R U P C 2
C60A C 0.9175(10) 0.2813(8) 0.1918(6) 0.030(2) Uani 0.404(5) 1 d D U P C 2
H60A H 0.865307 0.343196 0.158223 0.036 Uiso 0.404(5) 1 calc R U P C 2
C61A C 0.9351(8) 0.3909(12) 0.3364(8) 0.0235(19) Uani 0.404(5) 1 d D U P C 2
C62A C 0.8893(7) 0.4508(8) 0.3707(6) 0.0232(17) Uani 0.404(5) 1 d D U P C 2
H62A H 0.822237 0.479340 0.366981 0.028 Uiso 0.404(5) 1 calc R U P C 2
C63A C 0.9410(8) 0.4697(9) 0.4107(6) 0.0294(18) Uani 0.404(5) 1 d D U P C 2
H63A H 0.909792 0.514745 0.432341 0.035 Uiso 0.404(5) 1 calc R U P C 2
C64A C 1.0394(8) 0.4217(10) 0.4189(6) 0.0346(19) Uani 0.404(5) 1 d D U P C 2
H64A H 1.076441 0.429398 0.449467 0.042 Uiso 0.404(5) 1 calc R U P C 2
C65A C 1.0830(7) 0.3640(9) 0.3835(5) 0.036(2) Uani 0.404(5) 1 d D U P C 2
H65A H 1.150092 0.335351 0.387459 0.043 Uiso 0.404(5) 1 calc R U P C 2
C66A C 1.0326(7) 0.3451(9) 0.3414(5) 0.0309(18) Uani 0.404(5) 1 d D U P C 2
H66A H 1.063583 0.303213 0.317528 0.037 Uiso 0.404(5) 1 calc R U P C 2
C67 C 0.8300(2) 0.6833(3) 0.04909(18) 0.0183(8) Uani 1 1 d . . . . .
C68 C 0.8678(3) 0.6654(3) -0.00818(19) 0.0227(8) Uani 1 1 d . . . . .
H68 H 0.916406 0.599325 -0.000392 0.027 Uiso 1 1 calc R U . . .
C69 C 0.8345(3) 0.7445(3) -0.0768(2) 0.0303(9) Uani 1 1 d . . . . .
H69 H 0.859740 0.731991 -0.115944 0.036 Uiso 1 1 calc R U . . .
C70 C 0.7646(3) 0.8411(3) -0.0882(2) 0.0303(9) Uani 1 1 d . . . . .
H70 H 0.741734 0.895050 -0.135099 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7281(3) 0.8589(3) -0.0308(2) 0.0311(9) Uani 1 1 d . . . . .
H71 H 0.680856 0.925336 -0.038185 0.037 Uiso 1 1 calc R U . . .
C72 C 0.7604(3) 0.7803(3) 0.0368(2) 0.0249(8) Uani 1 1 d . . . . .
H72 H 0.734527 0.793024 0.075707 0.030 Uiso 1 1 calc R U . . .
C73 C 0.8688(3) 0.6382(3) 0.19943(18) 0.0188(8) Uani 1 1 d . . . . .
C74 C 0.9466(3) 0.6459(3) 0.2185(2) 0.0381(11) Uani 1 1 d . . . . .
H74 H 1.003677 0.617448 0.202160 0.046 Uiso 1 1 calc R U . . .
C75 C 0.9406(4) 0.6952(4) 0.2615(3) 0.0542(14) Uani 1 1 d . . . . .
H75 H 0.993352 0.701597 0.273710 0.065 Uiso 1 1 calc R U . . .
C76 C 0.8598(4) 0.7345(3) 0.2866(2) 0.0415(12) Uani 1 1 d . . . . .
H76 H 0.856772 0.767857 0.316235 0.050 Uiso 1 1 calc R U . . .
C77 C 0.7826(3) 0.7263(3) 0.2690(2) 0.0375(11) Uani 1 1 d . . . . .
H77 H 0.726621 0.753142 0.287039 0.045 Uiso 1 1 calc R U . . .
C78 C 0.7867(3) 0.6787(3) 0.2251(2) 0.0267(9) Uani 1 1 d . . . . .
H78 H 0.733114 0.673767 0.212471 0.032 Uiso 1 1 calc R U . . .
O1 O 0.6631(3) 0.4727(4) -0.0221(2) 0.0456(11) Uani 0.905(7) 1 d D U P A 1
C79 C 0.7567(4) 0.4010(5) 0.0251(4) 0.0632(18) Uani 0.905(7) 1 d D U P A 1
H79A H 0.787974 0.339857 0.015586 0.076 Uiso 0.905(7) 1 calc R U P A 1
H79B H 0.750575 0.379684 0.075962 0.076 Uiso 0.905(7) 1 calc R U P A 1
C80 C 0.8149(5) 0.4550(4) 0.0098(3) 0.0531(14) Uani 0.905(7) 1 d D U P A 1
H80A H 0.815797 0.480664 0.046075 0.064 Uiso 0.905(7) 1 calc R U P A 1
H80B H 0.881351 0.409089 0.009284 0.064 Uiso 0.905(7) 1 calc R U P A 1
C81 C 0.7633(4) 0.5422(4) -0.0640(3) 0.0503(14) Uani 0.905(7) 1 d D U P A 1
H81A H 0.734858 0.608413 -0.061332 0.060 Uiso 0.905(7) 1 calc R U P A 1
H81B H 0.807459 0.540655 -0.097703 0.060 Uiso 0.905(7) 1 calc R U P A 1
C82 C 0.6866(4) 0.5243(5) -0.0875(3) 0.0463(13) Uani 0.905(7) 1 d D U P A 1
H82A H 0.629803 0.589653 -0.118802 0.056 Uiso 0.905(7) 1 calc R U P A 1
H82B H 0.710536 0.481823 -0.114276 0.056 Uiso 0.905(7) 1 calc R U P A 1
O1A O 0.687(2) 0.467(5) -0.005(2) 0.050(4) Uani 0.095(7) 1 d D U P A 2
C79A C 0.773(3) 0.407(4) 0.0509(18) 0.047(4) Uani 0.095(7) 1 d D U P A 2
H79C H 0.786884 0.335714 0.075360 0.057 Uiso 0.095(7) 1 calc R U P A 2
H79D H 0.764536 0.434651 0.087120 0.057 Uiso 0.095(7) 1 calc R U P A 2
C80A C 0.855(3) 0.411(5) 0.016(2) 0.053(4) Uani 0.095(7) 1 d D U P A 2
H80C H 0.877420 0.449739 0.030975 0.064 Uiso 0.095(7) 1 calc R U P A 2
H80D H 0.909247 0.341832 0.029673 0.064 Uiso 0.095(7) 1 calc R U P A 2
C81A C 0.816(3) 0.463(4) -0.063(2) 0.057(4) Uani 0.095(7) 1 d D U P A 2
H81C H 0.858415 0.424807 -0.087391 0.068 Uiso 0.095(7) 1 calc R U P A 2
H81D H 0.806874 0.532722 -0.083088 0.068 Uiso 0.095(7) 1 calc R U P A 2
C82A C 0.720(3) 0.467(5) -0.0696(19) 0.053(3) Uani 0.095(7) 1 d D U P A 2
H82C H 0.674247 0.528841 -0.111735 0.064 Uiso 0.095(7) 1 calc R U P A 2
H82D H 0.728025 0.406855 -0.075941 0.064 Uiso 0.095(7) 1 calc R U P A 2
C83 C 0.3601(3) 0.7348(3) -0.0263(2) 0.0424(11) Uani 1 1 d . . . . .
H83A H 0.329900 0.697818 0.004340 0.051 Uiso 1 1 calc R U . . .
H83B H 0.313475 0.788966 -0.071277 0.051 Uiso 1 1 calc R U . . .
C84 C 0.3949(4) 0.7789(4) 0.0127(3) 0.0461(12) Uani 1 1 d . . . . .
H84A H 0.420139 0.732820 0.064454 0.055 Uiso 1 1 calc DR U . . .
H84B H 0.343401 0.846041 0.007112 0.055 Uiso 1 1 calc R U . . .
C85 C 0.4744(4) 0.7879(4) -0.0255(3) 0.0473(12) Uani 1 1 d . . . . .
H85A H 0.452009 0.859002 -0.060164 0.057 Uiso 1 1 calc R U . . .
H85B H 0.531027 0.764827 0.009639 0.057 Uiso 1 1 calc R U . . .
C86 C 0.4978(4) 0.7199(4) -0.0638(3) 0.0591(15) Uani 1 1 d . . . . .
H86A H 0.478982 0.761058 -0.116418 0.071 Uiso 1 1 calc R U . . .
H86B H 0.567224 0.671490 -0.051184 0.071 Uiso 1 1 calc R U . . .
O3 O 0.2645(4) 0.3860(4) 0.4747(3) 0.0452(13) Uani 0.672(6) 1 d D U P D 1
C87 C 0.2880(7) 0.2848(6) 0.5209(6) 0.063(2) Uani 0.672(6) 1 d D U P D 1
H87A H 0.298724 0.244085 0.493336 0.076 Uiso 0.672(6) 1 calc R U P D 1
H87B H 0.236339 0.284171 0.546858 0.076 Uiso 0.672(6) 1 calc R U P D 1
C88 C 0.3787(6) 0.2434(7) 0.5729(5) 0.077(2) Uani 0.672(6) 1 d D U P D 1
H88A H 0.363624 0.249542 0.618018 0.092 Uiso 0.672(6) 1 calc R U P D 1
H88B H 0.421575 0.170835 0.584414 0.092 Uiso 0.672(6) 1 calc R U P D 1
C89 C 0.4236(5) 0.3013(6) 0.5391(4) 0.0455(17) Uani 0.672(6) 1 d D U P D 1
H89A H 0.465475 0.273033 0.509077 0.055 Uiso 0.672(6) 1 calc R U P D 1
H89B H 0.461438 0.304546 0.574882 0.055 Uiso 0.672(6) 1 calc R U P D 1
C90 C 0.3389(5) 0.4041(5) 0.4939(4) 0.0388(15) Uani 0.672(6) 1 d D U P D 1
H90A H 0.317161 0.445740 0.521331 0.047 Uiso 0.672(6) 1 calc R U P D 1
H90B H 0.355987 0.440453 0.450163 0.047 Uiso 0.672(6) 1 calc R U P D 1
O3A O 0.2212(8) 0.3943(8) 0.5022(6) 0.056(2) Uani 0.328(6) 1 d D U P D 2
C87A C 0.2772(12) 0.2930(13) 0.5045(14) 0.064(3) Uani 0.328(6) 1 d D U P D 2
H87C H 0.262965 0.295976 0.456656 0.077 Uiso 0.328(6) 1 calc R U P D 2
H87D H 0.258816 0.246254 0.539437 0.077 Uiso 0.328(6) 1 calc R U P D 2
C88A C 0.3836(10) 0.2524(11) 0.5258(9) 0.059(3) Uani 0.328(6) 1 d D U P D 2
H88C H 0.418438 0.232248 0.490005 0.071 Uiso 0.328(6) 1 calc R U P D 2
H88D H 0.411763 0.193957 0.573687 0.071 Uiso 0.328(6) 1 calc R U P D 2
C89A C 0.3831(10) 0.3453(13) 0.5268(11) 0.055(3) Uani 0.328(6) 1 d D U P D 2
H89C H 0.391946 0.385610 0.480213 0.066 Uiso 0.328(6) 1 calc R U P D 2
H89D H 0.434783 0.324583 0.565314 0.066 Uiso 0.328(6) 1 calc R U P D 2
C90A C 0.2850(9) 0.4073(11) 0.5408(8) 0.056(3) Uani 0.328(6) 1 d D U P D 2
H90C H 0.284771 0.380918 0.592703 0.067 Uiso 0.328(6) 1 calc R U P D 2
H90D H 0.266939 0.479805 0.522304 0.067 Uiso 0.328(6) 1 calc R U P D 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
Se2 P2 2.1093(10) . ?
Se5 P5 2.1399(10) . ?
Se5 Co1 2.6527(6) . ?
Se6 P6 2.1049(10) . ?
Co1 N1 2.081(3) . ?
Co1 N4 2.091(12) . ?
Co1 N7 2.093(3) . ?
Co1 N4A 2.19(3) . ?
Co1 Se3 2.589(5) . ?
Co1 Se3A 2.608(12) . ?
Co1 Se1 2.627(4) . ?
Co1 Se1A 2.628(6) . ?
Co1 K1 3.8485(9) . ?
K1 N5A 2.76(5) . ?
K1 O2 2.772(3) . ?
K1 N2 2.784(3) . ?
K1 O1 2.830(3) . ?
K1 O1A 2.832(10) . ?
K1 N5 2.84(2) . ?
K1 O2 2.844(3) 2_665 ?
K1 N8 2.913(3) . ?
K1 N4A 3.11(4) . ?
K1 N4 3.230(16) . ?
K1 O1 3.265(5) 2_665 ?
K1 N1 3.398(3) . ?
P2 C2 1.798(3) . ?
P2 C21 1.817(4) . ?
P2 C15A 1.820(8) . ?
P2 C15 1.826(5) . ?
P6 C54 1.795(3) . ?
P6 C73 1.813(4) . ?
P6 C67 1.821(3) . ?
O2 C86 1.437(6) . ?
O2 C83 1.452(5) . ?
N1 N2 1.347(4) . ?
N1 C1 1.353(4) . ?
N2 N3 1.331(4) . ?
N3 C2 1.345(4) . ?
N7 N8 1.333(4) . ?
N7 C53 1.358(4) . ?
N8 N9 1.335(4) . ?
N9 C54 1.351(4) . ?
C1 C2 1.403(5) . ?
C1 P1 1.800(5) . ?
C1 P1A 1.807(7) . ?
Se1 P1 2.143(7) . ?
P1 C3 1.805(8) . ?
P1 C9 1.817(8) . ?
C3 C4 1.382(9) . ?
C3 C8 1.405(9) . ?
C4 C5 1.398(9) . ?
C5 C6 1.378(9) . ?
C6 C7 1.375(10) . ?
C7 C8 1.380(9) . ?
C9 C10 1.393(9) . ?
C9 C14 1.398(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.376(10) . ?
C12 C13 1.377(10) . ?
C13 C14 1.387(9) . ?
Se1A P1A 2.130(11) . ?
P1A C9A 1.798(11) . ?
P1A C3A 1.806(11) . ?
C3A C4A 1.367(12) . ?
C3A C8A 1.404(12) . ?
C4A C5A 1.387(12) . ?
C5A C6A 1.372(13) . ?
C6A C7A 1.375(13) . ?
C7A C8A 1.391(12) . ?
C9A C10A 1.382(12) . ?
C9A C14A 1.391(12) . ?
C10A C11A 1.384(12) . ?
C11A C12A 1.361(12) . ?
C12A C13A 1.382(13) . ?
C13A C14A 1.395(12) . ?
C15 C16 1.376(10) . ?
C15 C20 1.400(9) . ?
C16 C17 1.395(8) . ?
C17 C18 1.357(9) . ?
C18 C19 1.380(8) . ?
C19 C20 1.383(7) . ?
C15A C20A 1.369(12) . ?
C15A C16A 1.372(13) . ?
C16A C17A 1.385(12) . ?
C17A C18A 1.356(12) . ?
C18A C19A 1.371(12) . ?
C19A C20A 1.392(12) . ?
C21 C22 1.377(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.388(6) . ?
C23 C24 1.361(7) . ?
C24 C25 1.375(7) . ?
C25 C26 1.389(6) . ?
Se3 P3 2.127(4) . ?
Se4 P4 2.101(4) . ?
P3 C27 1.799(6) . ?
P3 C35 1.806(6) . ?
P3 C29 1.810(6) . ?
P4 C28 1.804(6) . ?
P4 C41 1.821(6) . ?
P4 C47 1.824(6) . ?
N4 N5 1.343(7) . ?
N4 C27 1.364(7) . ?
N5 N6 1.328(7) . ?
N6 C28 1.361(7) . ?
C27 C28 1.394(7) . ?
C29 C34 1.375(8) . ?
C29 C30 1.393(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.365(10) . ?
C32 C33 1.371(9) . ?
C33 C34 1.404(8) . ?
C35 C40 1.377(9) . ?
C35 C36 1.401(8) . ?
C36 C37 1.396(7) . ?
C37 C38 1.374(8) . ?
C38 C39 1.379(10) . ?
C39 C40 1.390(8) . ?
C41 C46 1.383(8) . ?
C41 C42 1.390(7) . ?
C42 C43 1.383(8) . ?
C43 C44 1.368(8) . ?
C44 C45 1.378(9) . ?
C45 C46 1.394(8) . ?
C47 C52 1.387(7) . ?
C47 C48 1.398(7) . ?
C48 C49 1.394(8) . ?
C49 C50 1.372(9) . ?
C50 C51 1.395(8) . ?
C51 C52 1.380(7) . ?
Se3A P3A 2.129(10) . ?
Se4A P4A 2.102(10) . ?
P3A C27A 1.795(11) . ?
P3A C35A 1.811(11) . ?
P3A C29A 1.811(11) . ?
P4A C28A 1.803(11) . ?
P4A C41A 1.808(11) . ?
P4A C47A 1.826(11) . ?
N4A N5A 1.338(13) . ?
N4A C27A 1.366(13) . ?
N5A N6A 1.334(13) . ?
N6A C28A 1.361(13) . ?
C27A C28A 1.387(13) . ?
C29A C34A 1.375(13) . ?
C29A C30A 1.398(13) . ?
C30A C31A 1.389(12) . ?
C31A C32A 1.379(14) . ?
C32A C33A 1.380(14) . ?
C33A C34A 1.397(12) . ?
C35A C40A 1.382(13) . ?
C35A C36A 1.404(12) . ?
C36A C37A 1.395(12) . ?
C37A C38A 1.387(13) . ?
C38A C39A 1.379(14) . ?
C39A C40A 1.389(13) . ?
C41A C46A 1.378(13) . ?
C41A C42A 1.402(13) . ?
C42A C43A 1.384(13) . ?
C43A C44A 1.372(14) . ?
C44A C45A 1.374(14) . ?
C45A C46A 1.394(13) . ?
C47A C52A 1.380(13) . ?
C47A C48A 1.400(13) . ?
C48A C49A 1.381(13) . ?
C49A C50A 1.374(13) . ?
C50A C51A 1.385(13) . ?
C51A C52A 1.408(13) . ?
C53 C54 1.403(5) . ?
C53 P5 1.803(3) . ?
P5 C61A 1.775(10) . ?
P5 C55 1.788(7) . ?
P5 C55A 1.844(10) . ?
P5 C61 1.856(7) . ?
C55 C60 1.369(9) . ?
C55 C56 1.383(9) . ?
C56 C57 1.378(8) . ?
C57 C58 1.362(10) . ?
C58 C59 1.379(10) . ?
C59 C60 1.402(9) . ?
C61 C62 1.388(9) . ?
C61 C66 1.411(9) . ?
C62 C63 1.385(8) . ?
C63 C64 1.373(10) . ?
C64 C65 1.359(10) . ?
C65 C66 1.396(9) . ?
C55A C56A 1.386(12) . ?
C55A C60A 1.394(12) . ?
C56A C57A 1.386(11) . ?
C57A C58A 1.383(13) . ?
C58A C59A 1.358(12) . ?
C59A C60A 1.377(11) . ?
C61A C62A 1.365(11) . ?
C61A C66A 1.380(11) . ?
C62A C63A 1.382(11) . ?
C63A C64A 1.386(12) . ?
C64A C65A 1.352(13) . ?
C65A C66A 1.396(11) . ?
C67 C72 1.383(5) . ?
C67 C68 1.393(5) . ?
C68 C69 1.392(5) . ?
C69 C70 1.384(6) . ?
C70 C71 1.389(6) . ?
C71 C72 1.376(5) . ?
C73 C78 1.388(5) . ?
C73 C74 1.390(5) . ?
C74 C75 1.384(6) . ?
C75 C76 1.362(7) . ?
C76 C77 1.377(6) . ?
C77 C78 1.385(5) . ?
O1 C82 1.448(6) . ?
O1 C79 1.455(7) . ?
C79 C80 1.522(6) . ?
C80 C81 1.520(6) . ?
C81 C82 1.515(5) . ?
O1A C82A 1.443(15) . ?
O1A C79A 1.455(15) . ?
C79A C80A 1.519(16) . ?
C80A C81A 1.488(17) . ?
C81A C82A 1.516(16) . ?
C83 C84 1.514(6) . ?
C84 C85 1.537(7) . ?
C85 C86 1.511(7) . ?
O3 C87 1.422(9) . ?
O3 C90 1.451(7) . ?
C87 C88 1.514(9) . ?
C88 C89 1.425(10) . ?
C89 C90 1.509(8) . ?
O3A C90A 1.439(12) . ?
O3A C87A 1.461(14) . ?
C87A C88A 1.522(14) . ?
C88A C89A 1.526(15) . ?
C89A C90A 1.537(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Se5 Co1 95.57(3) . . ?
N1 Co1 N4 101.5(7) . . ?
N1 Co1 N7 95.32(11) . . ?
N4 Co1 N7 95.3(3) . . ?
N1 Co1 N4A 100.2(15) . . ?
N7 Co1 N4A 92.4(6) . . ?
N1 Co1 Se3 92.06(12) . . ?
N4 Co1 Se3 87.9(2) . . ?
N7 Co1 Se3 171.18(11) . . ?
N1 Co1 Se3A 88.9(2) . . ?
N7 Co1 Se3A 175.5(2) . . ?
N4A Co1 Se3A 85.3(6) . . ?
N1 Co1 Se1 85.5(2) . . ?
N4 Co1 Se1 170.6(5) . . ?
N7 Co1 Se1 90.1(3) . . ?
Se3 Co1 Se1 85.6(3) . . ?
N1 Co1 Se1A 85.8(3) . . ?
N7 Co1 Se1A 91.0(5) . . ?
N4A Co1 Se1A 172.8(12) . . ?
Se3A Co1 Se1A 90.9(5) . . ?
N1 Co1 Se5 170.67(8) . . ?
N4 Co1 Se5 87.6(7) . . ?
N7 Co1 Se5 85.93(8) . . ?
N4A Co1 Se5 89.0(15) . . ?
Se3 Co1 Se5 86.01(9) . . ?
Se3A Co1 Se5 90.2(2) . . ?
Se1 Co1 Se5 85.22(18) . . ?
Se1A Co1 Se5 84.9(3) . . ?
N1 Co1 K1 61.69(8) . . ?
N4 Co1 K1 57.1(4) . . ?
N7 Co1 K1 62.10(8) . . ?
N4A Co1 K1 54.0(10) . . ?
Se3 Co1 K1 126.10(7) . . ?
Se3A Co1 K1 119.04(17) . . ?
Se1 Co1 K1 132.3(2) . . ?
Se1A Co1 K1 133.1(4) . . ?
Se5 Co1 K1 126.41(2) . . ?
N5A K1 O2 167.1(8) . . ?
N5A K1 N2 93.0(5) . . ?
O2 K1 N2 97.07(9) . . ?
O2 K1 O1 73.90(12) . . ?
N2 K1 O1 166.22(13) . . ?
N5A K1 O1A 88.4(12) . . ?
O2 K1 O1A 79.4(11) . . ?
N2 K1 O1A 161.2(12) . . ?
O2 K1 N5 169.5(4) . . ?
N2 K1 N5 90.4(2) . . ?
O1 K1 N5 97.4(2) . . ?
O2 K1 O2 104.76(8) . 2_665 ?
N2 K1 O2 120.22(9) . 2_665 ?
O1 K1 O2 72.81(13) . 2_665 ?
N5 K1 O2 77.5(4) . 2_665 ?
N5A K1 N8 80.1(11) . . ?
O2 K1 N8 93.70(9) . . ?
N2 K1 N8 79.86(8) . . ?
O1 K1 N8 90.19(12) . . ?
O1A K1 N8 81.9(11) . . ?
N5 K1 N8 80.3(5) . . ?
O2 K1 N8 149.83(9) 2_665 . ?
N5A K1 N4A 25.4(5) . . ?
O2 K1 N4A 163.8(4) . . ?
N2 K1 N4A 67.7(5) . . ?
O1A K1 N4A 113.1(13) . . ?
O2 K1 N4A 88.4(6) 2_665 . ?
N8 K1 N4A 78.6(8) . . ?
O2 K1 N4 161.78(17) . . ?
N2 K1 N4 65.9(2) . . ?
O1 K1 N4 121.5(3) . . ?
N5 K1 N4 24.5(2) . . ?
O2 K1 N4 90.1(2) 2_665 . ?
N8 K1 N4 77.5(3) . . ?
N5A K1 O1 123.9(10) . 2_665 ?
O2 K1 O1 67.24(11) . 2_665 ?
N2 K1 O1 72.61(9) . 2_665 ?
O1 K1 O1 111.96(8) . 2_665 ?
O1A K1 O1 121.5(9) . 2_665 ?
N5 K1 O1 122.3(5) . 2_665 ?
O2 K1 O1 66.51(11) 2_665 2_665 ?
N8 K1 O1 143.62(11) . 2_665 ?
N4A K1 O1 111.0(9) . 2_665 ?
N4 K1 O1 110.8(4) . 2_665 ?
N5A K1 N1 83.0(6) . . ?
O2 K1 N1 103.52(8) . . ?
N2 K1 N1 22.48(8) . . ?
O1 K1 N1 148.45(12) . . ?
O1A K1 N1 140.2(11) . . ?
N5 K1 N1 80.8(3) . . ?
O2 K1 N1 135.87(8) 2_665 . ?
N8 K1 N1 58.36(7) . . ?
N4A K1 N1 60.3(4) . . ?
N4 K1 N1 58.28(16) . . ?
O1 K1 N1 94.88(8) 2_665 . ?
C2 P2 C21 104.33(16) . . ?
C2 P2 C15A 106.0(16) . . ?
C21 P2 C15A 106.9(9) . . ?
C2 P2 C15 104.6(6) . . ?
C21 P2 C15 103.4(4) . . ?
C2 P2 Se2 113.98(11) . . ?
C21 P2 Se2 115.03(13) . . ?
C15A P2 Se2 110.0(9) . . ?
C15 P2 Se2 114.3(4) . . ?
C54 P6 C73 102.92(16) . . ?
C54 P6 C67 105.35(16) . . ?
C73 P6 C67 105.52(16) . . ?
C54 P6 Se6 114.49(11) . . ?
C73 P6 Se6 115.50(12) . . ?
C67 P6 Se6 112.00(12) . . ?
C86 O2 C83 104.5(3) . . ?
C86 O2 K1 112.4(3) . . ?
C83 O2 K1 109.9(2) . . ?
C86 O2 K1 127.0(3) . 2_665 ?
C83 O2 K1 122.5(2) . 2_665 ?
K1 O2 K1 75.24(8) . 2_665 ?
N2 N1 C1 108.4(3) . . ?
N2 N1 Co1 120.0(2) . . ?
C1 N1 Co1 130.1(2) . . ?
N2 N1 K1 52.21(16) . . ?
C1 N1 K1 137.5(2) . . ?
Co1 N1 K1 85.68(9) . . ?
N3 N2 N1 109.4(3) . . ?
N3 N2 K1 125.6(2) . . ?
N1 N2 K1 105.31(19) . . ?
N2 N3 C2 108.4(3) . . ?
N8 N7 C53 108.8(3) . . ?
N8 N7 Co1 120.3(2) . . ?
C53 N7 Co1 128.0(2) . . ?
N8 N7 K1 57.10(16) . . ?
C53 N7 K1 139.5(2) . . ?
Co1 N7 K1 85.09(9) . . ?
N7 N8 N9 109.9(3) . . ?
N7 N8 K1 100.30(19) . . ?
N9 N8 K1 129.0(2) . . ?
N8 N9 C54 107.8(3) . . ?
N1 C1 C2 106.2(3) . . ?
N1 C1 P1 118.9(4) . . ?
C2 C1 P1 134.9(4) . . ?
N1 C1 P1A 117.5(5) . . ?
C2 C1 P1A 136.2(5) . . ?
N3 C2 C1 107.5(3) . . ?
N3 C2 P2 118.8(3) . . ?
C1 C2 P2 133.5(3) . . ?
P1 Se1 Co1 96.9(3) . . ?
C1 P1 C3 109.0(6) . . ?
C1 P1 C9 111.4(7) . . ?
C3 P1 C9 110.2(6) . . ?
C1 P1 Se1 107.6(4) . . ?
C3 P1 Se1 108.4(6) . . ?
C9 P1 Se1 110.2(5) . . ?
C4 C3 C8 120.1(7) . . ?
C4 C3 P1 118.8(7) . . ?
C8 C3 P1 121.1(7) . . ?
C3 C4 C5 119.2(8) . . ?
C6 C5 C4 120.2(8) . . ?
C7 C6 C5 120.3(7) . . ?
C6 C7 C8 120.5(7) . . ?
C7 C8 C3 119.4(8) . . ?
C10 C9 C14 119.8(7) . . ?
C10 C9 P1 122.4(6) . . ?
C14 C9 P1 117.8(6) . . ?
C11 C10 C9 119.6(7) . . ?
C12 C11 C10 120.2(7) . . ?
C11 C12 C13 120.5(7) . . ?
C12 C13 C14 120.4(7) . . ?
C13 C14 C9 119.5(7) . . ?
P1A Se1A Co1 96.4(4) . . ?
C9A P1A C3A 109.6(8) . . ?
C9A P1A C1 106.6(11) . . ?
C3A P1A C1 108.4(9) . . ?
C9A P1A Se1A 112.9(9) . . ?
C3A P1A Se1A 110.8(10) . . ?
C1 P1A Se1A 108.3(6) . . ?
C4A C3A C8A 117.8(11) . . ?
C4A C3A P1A 118.5(11) . . ?
C8A C3A P1A 121.3(10) . . ?
C3A C4A C5A 122.4(11) . . ?
C6A C5A C4A 118.5(12) . . ?
C5A C6A C7A 120.1(11) . . ?
C6A C7A C8A 121.2(11) . . ?
C7A C8A C3A 118.6(11) . . ?
C10A C9A C14A 119.4(10) . . ?
C10A C9A P1A 122.9(10) . . ?
C14A C9A P1A 117.5(10) . . ?
C9A C10A C11A 119.0(11) . . ?
C12A C11A C10A 121.6(11) . . ?
C11A C12A C13A 120.5(11) . . ?
C12A C13A C14A 118.4(11) . . ?
C9A C14A C13A 121.0(11) . . ?
C16 C15 C20 118.7(5) . . ?
C16 C15 P2 119.7(7) . . ?
C20 C15 P2 121.4(6) . . ?
C15 C16 C17 120.5(6) . . ?
C18 C17 C16 120.2(6) . . ?
C17 C18 C19 120.3(6) . . ?
C18 C19 C20 120.1(6) . . ?
C19 C20 C15 120.1(6) . . ?
C20A C15A C16A 118.9(9) . . ?
C20A C15A P2 122.3(11) . . ?
C16A C15A P2 118.7(10) . . ?
C15A C16A C17A 119.1(10) . . ?
C18A C17A C16A 122.2(12) . . ?
C17A C18A C19A 118.5(12) . . ?
C18A C19A C20A 119.5(12) . . ?
C15A C20A C19A 121.1(11) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P2 119.7(3) . . ?
C26 C21 P2 121.4(3) . . ?
C21 C22 C23 120.5(4) . . ?
C24 C23 C22 120.0(4) . . ?
C23 C24 C25 120.7(4) . . ?
C24 C25 C26 119.4(4) . . ?
C21 C26 C25 120.5(4) . . ?
P3 Se3 Co1 94.47(19) . . ?
C27 P3 C35 109.4(4) . . ?
C27 P3 C29 107.3(4) . . ?
C35 P3 C29 109.5(4) . . ?
C27 P3 Se3 109.5(3) . . ?
C35 P3 Se3 108.1(3) . . ?
C29 P3 Se3 113.0(3) . . ?
C28 P4 C41 104.2(4) . . ?
C28 P4 C47 103.4(4) . . ?
C41 P4 C47 106.6(5) . . ?
C28 P4 Se4 117.3(4) . . ?
C41 P4 Se4 112.2(3) . . ?
C47 P4 Se4 112.3(3) . . ?
N5 N4 C27 107.8(6) . . ?
N5 N4 Co1 119.8(10) . . ?
C27 N4 Co1 125.8(8) . . ?
N5 N4 K1 61.2(9) . . ?
C27 N4 K1 137.7(12) . . ?
Co1 N4 K1 90.0(3) . . ?
N6 N5 N4 110.3(6) . . ?
N6 N5 K1 129.7(14) . . ?
N4 N5 K1 94.3(10) . . ?
N5 N6 C28 107.9(6) . . ?
N4 C27 C28 106.6(5) . . ?
N4 C27 P3 115.0(5) . . ?
C28 C27 P3 138.3(5) . . ?
N6 C28 C27 107.4(5) . . ?
N6 C28 P4 116.4(5) . . ?
C27 C28 P4 135.6(5) . . ?
C34 C29 C30 119.6(6) . . ?
C34 C29 P3 120.7(5) . . ?
C30 C29 P3 119.6(5) . . ?
C29 C30 C31 120.0(7) . . ?
C32 C31 C30 119.5(7) . . ?
C31 C32 C33 121.3(7) . . ?
C32 C33 C34 119.5(8) . . ?
C29 C34 C33 120.0(7) . . ?
C40 C35 C36 120.1(7) . . ?
C40 C35 P3 119.1(5) . . ?
C36 C35 P3 120.0(5) . . ?
C37 C36 C35 118.9(6) . . ?
C38 C37 C36 119.8(6) . . ?
C37 C38 C39 121.6(7) . . ?
C38 C39 C40 118.8(9) . . ?
C35 C40 C39 120.5(8) . . ?
C46 C41 C42 118.4(5) . . ?
C46 C41 P4 123.0(5) . . ?
C42 C41 P4 118.5(5) . . ?
C43 C42 C41 120.2(6) . . ?
C44 C43 C42 120.8(6) . . ?
C43 C44 C45 120.1(6) . . ?
C44 C45 C46 119.2(7) . . ?
C41 C46 C45 121.3(6) . . ?
C52 C47 C48 119.4(6) . . ?
C52 C47 P4 121.1(5) . . ?
C48 C47 P4 119.4(5) . . ?
C49 C48 C47 119.9(6) . . ?
C50 C49 C48 120.0(6) . . ?
C49 C50 C51 120.2(6) . . ?
C52 C51 C50 120.0(6) . . ?
C51 C52 C47 120.4(6) . . ?
P3A Se3A Co1 96.9(5) . . ?
C27A P3A C35A 107.5(9) . . ?
C27A P3A C29A 107.6(10) . . ?
C35A P3A C29A 109.7(10) . . ?
C27A P3A Se3A 109.9(8) . . ?
C35A P3A Se3A 110.5(8) . . ?
C29A P3A Se3A 111.6(8) . . ?
C28A P4A C41A 106.3(9) . . ?
C28A P4A C47A 103.5(10) . . ?
C41A P4A C47A 107.8(11) . . ?
C28A P4A Se4A 116.2(9) . . ?
C41A P4A Se4A 110.4(7) . . ?
C47A P4A Se4A 112.0(7) . . ?
N5A N4A C27A 108.4(13) . . ?
N5A N4A Co1 119(2) . . ?
C27A N4A Co1 125.6(18) . . ?
N5A N4A K1 63(2) . . ?
C27A N4A K1 136(3) . . ?
Co1 N4A K1 91.3(8) . . ?
N6A N5A N4A 109.8(14) . . ?
N6A N5A K1 130(4) . . ?
N4A N5A K1 92(2) . . ?
N5A N6A C28A 107.7(13) . . ?
N4A C27A C28A 106.1(10) . . ?
N4A C27A P3A 116.1(11) . . ?
C28A C27A P3A 137.8(12) . . ?
N6A C28A C27A 107.9(11) . . ?
N6A C28A P4A 116.8(12) . . ?
C27A C28A P4A 135.0(11) . . ?
C34A C29A C30A 119.7(11) . . ?
C34A C29A P3A 122.2(10) . . ?
C30A C29A P3A 118.0(10) . . ?
C31A C30A C29A 118.2(12) . . ?
C32A C31A C30A 121.0(12) . . ?
C31A C32A C33A 121.4(13) . . ?
C32A C33A C34A 117.1(13) . . ?
C29A C34A C33A 122.4(12) . . ?
C40A C35A C36A 118.9(13) . . ?
C40A C35A P3A 117.6(11) . . ?
C36A C35A P3A 123.4(11) . . ?
C37A C36A C35A 119.9(11) . . ?
C38A C37A C36A 119.4(11) . . ?
C39A C38A C37A 121.0(13) . . ?
C38A C39A C40A 119.2(16) . . ?
C35A C40A C39A 120.9(15) . . ?
C46A C41A C42A 120.5(11) . . ?
C46A C41A P4A 120.6(11) . . ?
C42A C41A P4A 118.6(10) . . ?
C43A C42A C41A 118.7(12) . . ?
C44A C43A C42A 120.2(14) . . ?
C43A C44A C45A 121.2(13) . . ?
C44A C45A C46A 119.3(13) . . ?
C41A C46A C45A 119.7(13) . . ?
C52A C47A C48A 118.9(11) . . ?
C52A C47A P4A 123.7(11) . . ?
C48A C47A P4A 117.3(11) . . ?
C49A C48A C47A 120.1(12) . . ?
C50A C49A C48A 120.1(12) . . ?
C49A C50A C51A 121.6(12) . . ?
C50A C51A C52A 117.7(13) . . ?
C47A C52A C51A 121.5(13) . . ?
N7 C53 C54 105.7(3) . . ?
N7 C53 P5 118.4(2) . . ?
C54 C53 P5 135.8(3) . . ?
N9 C54 C53 107.8(3) . . ?
N9 C54 P6 119.9(2) . . ?
C53 C54 P6 132.0(3) . . ?
C61A P5 C53 111.4(6) . . ?
C55 P5 C53 109.6(3) . . ?
C61A P5 C55A 109.6(7) . . ?
C53 P5 C55A 103.1(4) . . ?
C55 P5 C61 110.3(4) . . ?
C53 P5 C61 110.3(4) . . ?
C61A P5 Se5 115.8(5) . . ?
C55 P5 Se5 111.9(5) . . ?
C53 P5 Se5 108.74(11) . . ?
C55A P5 Se5 107.4(7) . . ?
C61 P5 Se5 106.0(3) . . ?
C60 C55 C56 120.1(7) . . ?
C60 C55 P5 115.0(6) . . ?
C56 C55 P5 124.4(6) . . ?
C57 C56 C55 119.4(7) . . ?
C58 C57 C56 121.6(7) . . ?
C57 C58 C59 119.1(7) . . ?
C58 C59 C60 120.3(7) . . ?
C55 C60 C59 119.5(7) . . ?
C62 C61 C66 117.3(6) . . ?
C62 C61 P5 120.3(5) . . ?
C66 C61 P5 122.3(6) . . ?
C63 C62 C61 121.5(7) . . ?
C64 C63 C62 120.4(7) . . ?
C65 C64 C63 119.6(7) . . ?
C64 C65 C66 121.2(7) . . ?
C65 C66 C61 120.0(7) . . ?
C56A C55A C60A 117.1(9) . . ?
C56A C55A P5 119.8(9) . . ?
C60A C55A P5 122.8(8) . . ?
C57A C56A C55A 122.4(10) . . ?
C58A C57A C56A 118.7(10) . . ?
C59A C58A C57A 119.4(10) . . ?
C58A C59A C60A 121.8(11) . . ?
C59A C60A C55A 120.2(10) . . ?
C62A C61A C66A 122.9(9) . . ?
C62A C61A P5 114.6(7) . . ?
C66A C61A P5 121.8(8) . . ?
C61A C62A C63A 119.5(9) . . ?
C62A C63A C64A 118.8(10) . . ?
C65A C64A C63A 120.5(10) . . ?
C64A C65A C66A 122.0(9) . . ?
C61A C66A C65A 116.1(9) . . ?
C72 C67 C68 119.1(3) . . ?
C72 C67 P6 121.3(3) . . ?
C68 C67 P6 119.6(3) . . ?
C69 C68 C67 120.0(4) . . ?
C70 C69 C68 120.2(4) . . ?
C69 C70 C71 119.6(4) . . ?
C72 C71 C70 120.1(4) . . ?
C71 C72 C67 121.0(4) . . ?
C78 C73 C74 119.1(4) . . ?
C78 C73 P6 121.9(3) . . ?
C74 C73 P6 119.0(3) . . ?
C75 C74 C73 119.8(4) . . ?
C76 C75 C74 120.7(4) . . ?
C75 C76 C77 120.3(4) . . ?
C76 C77 C78 119.8(4) . . ?
C77 C78 C73 120.3(4) . . ?
C82 O1 C79 102.2(4) . . ?
C82 O1 K1 148.5(4) . . ?
C79 O1 K1 100.1(3) . . ?
C82 O1 K1 102.1(3) . 2_665 ?
C79 O1 K1 147.6(4) . 2_665 ?
K1 O1 K1 68.04(8) . 2_665 ?
O1 C79 C80 106.9(5) . . ?
O1 C79 K1 55.0(2) . . ?
C80 C79 K1 123.7(4) . . ?
C81 C80 C79 103.8(4) . . ?
C82 C81 C80 104.2(4) . . ?
O1 C82 C81 105.7(4) . . ?
C82A O1A C79A 104.4(18) . . ?
C82A O1A K1 153(2) . . ?
C79A O1A K1 100(2) . . ?
O1A C79A C80A 108.7(15) . . ?
O1A C79A K1 54.8(15) . . ?
C80A C79A K1 159(3) . . ?
C81A C80A C79A 105.2(13) . . ?
C80A C81A C82A 104.7(15) . . ?
O1A C82A C81A 107.2(17) . . ?
O2 C83 C84 104.4(4) . . ?
O2 C83 K1 47.43(18) . . ?
C84 C83 K1 91.8(3) . . ?
C83 C84 C85 102.1(4) . . ?
C86 C85 C84 104.8(4) . . ?
O2 C86 C85 107.4(4) . . ?
C87 O3 C90 108.6(5) . . ?
O3 C87 C88 105.0(6) . . ?
C89 C88 C87 107.5(7) . . ?
C88 C89 C90 101.8(6) . . ?
O3 C90 C89 106.6(5) . . ?
C90A O3A C87A 105.9(10) . . ?
O3A C87A C88A 111.3(11) . . ?
C87A C88A C89A 100.7(10) . . ?
C88A C89A C90A 105.6(10) . . ?
O3A C90A C89A 103.9(10) . . ?

_refine_diff_density_max         0.960
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.088

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp3b
_database_code_depnum_ccdc_archive 'CCDC 1892071'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 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         'C172 H152 Co2 K2 N18 O4 P12 S12, 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 S12'
_chemical_formula_weight         3631.73

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'
P P 0.1023 0.0942 '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                   16.128(4)
_cell_length_b                   16.427(4)
_cell_length_c                   20.759(5)
_cell_angle_alpha                67.734(4)
_cell_angle_beta                 89.760(5)
_cell_angle_gamma                62.594(4)
_cell_volume                     4420.6(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.52

_exptl_crystal_description       irregular
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.294
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/4, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83197
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18069
_reflns_number_gt                16144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+2.1903P] 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         18069
_refine_ls_number_parameters     1769
_refine_ls_number_restraints     4816
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.982
_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 0.61592(2) 0.43566(2) 0.77777(2) 0.02680(6) Uani 1 1 d . . . . .
K1 K 0.54665(4) 0.48571(3) 0.58207(2) 0.05078(12) Uani 1 1 d . . . . .
S1 S 0.78305(3) 0.30913(3) 0.85772(2) 0.03533(10) Uani 1 1 d . . . . .
S2 S 1.00409(4) 0.46297(4) 0.65291(3) 0.05146(13) Uani 1 1 d . . . . .
S3 S 0.60635(3) 0.55355(3) 0.83257(3) 0.03814(11) Uani 1 1 d . . . . .
S4 S 0.22109(4) 0.91583(4) 0.64503(3) 0.05074(13) Uani 1 1 d . . . . .
S5 S 0.54880(4) 0.36021(4) 0.87724(3) 0.04427(12) Uani 1 1 d . . . . .
S6 S 0.64291(5) -0.02093(5) 0.83422(4) 0.06835(18) Uani 1 1 d . . . . .
P1 P 0.85886(3) 0.36035(3) 0.79658(2) 0.02811(9) Uani 1 1 d D . . . .
P2 P 0.87839(3) 0.57556(3) 0.64177(2) 0.03290(10) Uani 1 1 d D . . . .
P3 P 0.47664(3) 0.66977(3) 0.78286(3) 0.03496(10) Uani 1 1 d D . . . .
P4 P 0.21927(3) 0.78921(3) 0.67161(3) 0.03471(10) Uani 1 1 d D . . . .
P5 P 0.55711(3) 0.25003(3) 0.85474(2) 0.03390(10) Uani 1 1 d D . . . .
P6 P 0.72999(4) 0.02917(3) 0.79744(3) 0.03884(11) Uani 1 1 d D . . . .
O1 O 0.66746(18) 0.47257(18) 0.47878(13) 0.0856(6) Uani 1 1 d . . . . .
N1 N 0.68862(9) 0.48682(10) 0.70359(7) 0.0271(3) Uani 1 1 d . . . . .
N2 N 0.64236(10) 0.56603(11) 0.64038(8) 0.0335(3) Uani 1 1 d . . . . .
N3 N 0.70040(10) 0.60079(11) 0.61200(8) 0.0346(3) Uani 1 1 d . . . . .
N4 N 0.48026(10) 0.55222(10) 0.71888(8) 0.0301(3) Uani 1 1 d . . . . .
N5 N 0.42851(10) 0.54290(12) 0.67469(9) 0.0367(3) Uani 1 1 d . . . . .
N6 N 0.33924(10) 0.62046(12) 0.65356(9) 0.0382(3) Uani 1 1 d . . . . .
N7 N 0.62917(10) 0.32294(10) 0.74548(7) 0.0288(3) Uani 1 1 d . . . . .
N8 N 0.68087(11) 0.30363(11) 0.69707(8) 0.0343(3) Uani 1 1 d . . . . .
N9 N 0.71409(12) 0.20792(11) 0.70782(8) 0.0376(3) Uani 1 1 d . . . . .
C1 C 0.77920(11) 0.46879(12) 0.71650(8) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.78608(11) 0.54196(12) 0.65811(9) 0.0291(3) Uani 1 1 d . . . . .
C3 C 0.9461(9) 0.2652(11) 0.7715(7) 0.0355(17) Uani 0.560(17) 1 d D U P A 1
C4 C 0.9161(6) 0.2550(6) 0.7144(5) 0.0489(16) Uani 0.560(17) 1 d D U P A 1
H4 H 0.852500 0.299259 0.687584 0.059 Uiso 0.560(17) 1 calc R U P A 1
C5 C 0.9813(7) 0.1781(7) 0.6965(5) 0.0622(17) Uani 0.560(17) 1 d D U P A 1
H5 H 0.961922 0.172349 0.656002 0.075 Uiso 0.560(17) 1 calc R U P A 1
C6 C 1.0719(7) 0.1113(8) 0.7360(5) 0.064(2) Uani 0.560(17) 1 d D U P A 1
H6 H 1.114075 0.057191 0.724873 0.077 Uiso 0.560(17) 1 calc R U P A 1
C7 C 1.1003(6) 0.1234(6) 0.7908(4) 0.0683(19) Uani 0.560(17) 1 d D U P A 1
H7 H 1.164533 0.079746 0.816490 0.082 Uiso 0.560(17) 1 calc R U P A 1
C8 C 1.0388(5) 0.1975(6) 0.8112(4) 0.0550(16) Uani 0.560(17) 1 d D U P A 1
H8 H 1.059637 0.202133 0.851731 0.066 Uiso 0.560(17) 1 calc R U P A 1
C3A C 0.9387(13) 0.2676(14) 0.7662(9) 0.039(2) Uani 0.440(17) 1 d D U P A 2
C4A C 0.9173(8) 0.2795(8) 0.6979(5) 0.053(2) Uani 0.440(17) 1 d D U P A 2
H4A H 0.864987 0.341285 0.664780 0.063 Uiso 0.440(17) 1 calc R U P A 2
C5A C 0.9693(9) 0.2048(8) 0.6768(6) 0.065(2) Uani 0.440(17) 1 d D U P A 2
H5A H 0.949190 0.211377 0.631289 0.078 Uiso 0.440(17) 1 calc R U P A 2
C6A C 1.0503(10) 0.1210(10) 0.7214(6) 0.063(2) Uani 0.440(17) 1 d D U P A 2
H6A H 1.092151 0.073783 0.704447 0.075 Uiso 0.440(17) 1 calc R U P A 2
C7A C 1.0723(9) 0.1039(7) 0.7917(6) 0.078(3) Uani 0.440(17) 1 d D U P A 2
H7A H 1.125706 0.042504 0.824044 0.094 Uiso 0.440(17) 1 calc R U P A 2
C8A C 1.0149(8) 0.1780(7) 0.8138(5) 0.066(2) Uani 0.440(17) 1 d D U P A 2
H8A H 1.028231 0.166797 0.861860 0.080 Uiso 0.440(17) 1 calc R U P A 2
C9 C 0.9290(7) 0.3932(11) 0.8397(7) 0.0344(16) Uani 0.547(11) 1 d D U P A 1
C10 C 1.0249(4) 0.3608(6) 0.8394(4) 0.0459(13) Uani 0.547(11) 1 d D U P A 1
H10 H 1.056347 0.324873 0.812047 0.055 Uiso 0.547(11) 1 calc R U P A 1
C11 C 1.0742(5) 0.3817(7) 0.8796(3) 0.0608(15) Uani 0.547(11) 1 d D U P A 1
H11 H 1.140191 0.358863 0.880226 0.073 Uiso 0.547(11) 1 calc R U P A 1
C12 C 1.0297(6) 0.4345(6) 0.9182(4) 0.0612(16) Uani 0.547(11) 1 d D U P A 1
H12 H 1.064932 0.447311 0.945969 0.073 Uiso 0.547(11) 1 calc R U P A 1
C13 C 0.9335(6) 0.4693(6) 0.9171(4) 0.0557(15) Uani 0.547(11) 1 d D U P A 1
H13 H 0.901744 0.508256 0.942517 0.067 Uiso 0.547(11) 1 calc R U P A 1
C14 C 0.8830(5) 0.4468(6) 0.8782(4) 0.0450(15) Uani 0.547(11) 1 d D U P A 1
H14 H 0.817292 0.468398 0.878339 0.054 Uiso 0.547(11) 1 calc R U P A 1
C9A C 0.9157(8) 0.3967(13) 0.8484(8) 0.0332(18) Uani 0.453(11) 1 d D U P A 2
C10A C 1.0008(6) 0.3972(7) 0.8373(4) 0.0458(15) Uani 0.453(11) 1 d D U P A 2
H10A H 1.031507 0.376754 0.802648 0.055 Uiso 0.453(11) 1 calc R U P A 2
C11A C 1.0411(6) 0.4275(7) 0.8763(4) 0.0564(15) Uani 0.453(11) 1 d D U P A 2
H11A H 1.100558 0.424744 0.869859 0.068 Uiso 0.453(11) 1 calc R U P A 2
C12A C 0.9946(7) 0.4615(7) 0.9244(5) 0.0592(17) Uani 0.453(11) 1 d D U P A 2
H12A H 1.021180 0.484105 0.950015 0.071 Uiso 0.453(11) 1 calc R U P A 2
C13A C 0.9097(6) 0.4630(7) 0.9354(5) 0.0513(16) Uani 0.453(11) 1 d D U P A 2
H13A H 0.877954 0.486357 0.968659 0.062 Uiso 0.453(11) 1 calc R U P A 2
C14A C 0.8707(6) 0.4302(6) 0.8979(4) 0.0385(15) Uani 0.453(11) 1 d D U P A 2
H14A H 0.812553 0.430664 0.906067 0.046 Uiso 0.453(11) 1 calc R U P A 2
C15 C 0.87173(14) 0.63453(15) 0.70145(10) 0.0406(4) Uani 1 1 d D U . . .
C16 C 0.7930(6) 0.6753(12) 0.7304(7) 0.0524(19) Uani 0.60(2) 1 d D U P B 1
H16 H 0.737661 0.671417 0.721134 0.063 Uiso 0.60(2) 1 calc R U P B 1
C17 C 0.7968(8) 0.7215(8) 0.7728(5) 0.0571(17) Uani 0.60(2) 1 d D U P B 1
H17 H 0.743316 0.749976 0.792577 0.068 Uiso 0.60(2) 1 calc R U P B 1
C18 C 0.8766(9) 0.7269(7) 0.7869(4) 0.0562(18) Uani 0.60(2) 1 d D U P B 1
H18 H 0.878091 0.759175 0.816063 0.067 Uiso 0.60(2) 1 calc R U P B 1
C19 C 0.9548(8) 0.6852(7) 0.7586(5) 0.0637(17) Uani 0.60(2) 1 d D U P B 1
H19 H 1.009556 0.690051 0.767946 0.076 Uiso 0.60(2) 1 calc R U P B 1
C20 C 0.9548(6) 0.6361(11) 0.7167(7) 0.0542(16) Uani 0.60(2) 1 d D U P B 1
H20 H 1.009662 0.604723 0.699160 0.065 Uiso 0.60(2) 1 calc R U P B 1
C16A C 0.7836(8) 0.6781(17) 0.7206(11) 0.049(2) Uani 0.40(2) 1 d D U P B 2
H16A H 0.731879 0.674822 0.702226 0.059 Uiso 0.40(2) 1 calc R U P B 2
C17A C 0.7694(11) 0.7261(11) 0.7658(8) 0.057(2) Uani 0.40(2) 1 d D U P B 2
H17A H 0.709387 0.753311 0.778853 0.068 Uiso 0.40(2) 1 calc R U P B 2
C18A C 0.8424(12) 0.7337(9) 0.7912(6) 0.056(2) Uani 0.40(2) 1 d D U P B 2
H18A H 0.832790 0.765762 0.822364 0.067 Uiso 0.40(2) 1 calc R U P B 2
C19A C 0.9289(11) 0.6961(10) 0.7724(7) 0.059(2) Uani 0.40(2) 1 d D U P B 2
H19A H 0.978708 0.703378 0.789245 0.070 Uiso 0.40(2) 1 calc R U P B 2
C20A C 0.9432(9) 0.6464(15) 0.7277(10) 0.052(2) Uani 0.40(2) 1 d D U P B 2
H20A H 1.003487 0.619886 0.714866 0.063 Uiso 0.40(2) 1 calc R U P B 2
C21 C 0.8380(18) 0.6722(9) 0.5503(5) 0.034(2) Uani 0.53(2) 1 d D U P C 1
C22 C 0.8846(9) 0.6495(8) 0.4982(5) 0.0414(16) Uani 0.53(2) 1 d D U P C 1
H22 H 0.935147 0.582920 0.509598 0.050 Uiso 0.53(2) 1 calc R U P C 1
C23 C 0.8574(9) 0.7241(9) 0.4294(4) 0.0506(16) Uani 0.53(2) 1 d D U P C 1
H23 H 0.888162 0.708145 0.393369 0.061 Uiso 0.53(2) 1 calc R U P C 1
C24 C 0.7863(8) 0.8207(9) 0.4133(5) 0.0522(18) Uani 0.53(2) 1 d D U P C 1
H24 H 0.767252 0.871140 0.365760 0.063 Uiso 0.53(2) 1 calc R U P C 1
C25 C 0.7427(9) 0.8453(8) 0.4645(6) 0.061(2) Uani 0.53(2) 1 d D U P C 1
H25 H 0.695397 0.913276 0.453295 0.073 Uiso 0.53(2) 1 calc R U P C 1
C26 C 0.7676(14) 0.7703(10) 0.5337(6) 0.052(2) Uani 0.53(2) 1 d D U P C 1
H26 H 0.736116 0.786778 0.569351 0.063 Uiso 0.53(2) 1 calc R U P C 1
C21A C 0.832(2) 0.6840(10) 0.5548(5) 0.035(2) Uani 0.47(2) 1 d D U P C 2
C22A C 0.8655(11) 0.6695(10) 0.4962(7) 0.049(2) Uani 0.47(2) 1 d D U P C 2
H22A H 0.912977 0.603944 0.502112 0.059 Uiso 0.47(2) 1 calc R U P C 2
C23A C 0.8302(10) 0.7503(10) 0.4281(5) 0.054(2) Uani 0.47(2) 1 d D U P C 2
H23A H 0.852519 0.739771 0.387991 0.065 Uiso 0.47(2) 1 calc R U P C 2
C24A C 0.7630(10) 0.8442(9) 0.4208(6) 0.052(2) Uani 0.47(2) 1 d D U P C 2
H24A H 0.740178 0.900111 0.375393 0.062 Uiso 0.47(2) 1 calc R U P C 2
C25A C 0.7285(11) 0.8585(8) 0.4777(6) 0.055(2) Uani 0.47(2) 1 d D U P C 2
H25A H 0.679819 0.923876 0.471140 0.066 Uiso 0.47(2) 1 calc R U P C 2
C26A C 0.7627(15) 0.7799(10) 0.5449(7) 0.0465(19) Uani 0.47(2) 1 d D U P C 2
H26A H 0.738649 0.791635 0.584231 0.056 Uiso 0.47(2) 1 calc R U P C 2
C27 C 0.42359(11) 0.63813(12) 0.72649(9) 0.0296(3) Uani 1 1 d . . . . .
C28 C 0.33339(12) 0.68127(13) 0.68478(10) 0.0325(4) Uani 1 1 d . . . . .
C29 C 0.4825(12) 0.7825(8) 0.7298(4) 0.0443(15) Uani 0.645(13) 1 d D U P D 1
C30 C 0.5006(5) 0.7937(5) 0.6631(4) 0.0513(13) Uani 0.645(13) 1 d D U P D 1
H30 H 0.504587 0.746525 0.645697 0.062 Uiso 0.645(13) 1 calc R U P D 1
C31 C 0.5132(6) 0.8753(6) 0.6211(4) 0.0708(16) Uani 0.645(13) 1 d D U P D 1
H31 H 0.529375 0.882600 0.575997 0.085 Uiso 0.645(13) 1 calc R U P D 1
C32 C 0.5011(6) 0.9461(5) 0.6478(4) 0.0768(18) Uani 0.645(13) 1 d D U P D 1
H32 H 0.502975 1.005496 0.618146 0.092 Uiso 0.645(13) 1 calc R U P D 1
C33 C 0.4870(6) 0.9320(5) 0.7145(4) 0.0738(15) Uani 0.645(13) 1 d D U P D 1
H33 H 0.483939 0.978569 0.732217 0.089 Uiso 0.645(13) 1 calc R U P D 1
C34 C 0.4770(5) 0.8504(4) 0.7570(3) 0.0582(13) Uani 0.645(13) 1 d D U P D 1
H34 H 0.466695 0.840549 0.803807 0.070 Uiso 0.645(13) 1 calc R U P D 1
C29A C 0.485(2) 0.7781(15) 0.7220(8) 0.048(2) Uani 0.355(13) 1 d D U P D 2
C30A C 0.4795(10) 0.8031(11) 0.6496(7) 0.056(2) Uani 0.355(13) 1 d D U P D 2
H30A H 0.466582 0.765625 0.629865 0.067 Uiso 0.355(13) 1 calc R U P D 2
C31A C 0.4930(11) 0.8823(11) 0.6061(8) 0.073(2) Uani 0.355(13) 1 d D U P D 2
H31A H 0.480491 0.904192 0.556015 0.088 Uiso 0.355(13) 1 calc R U P D 2
C32A C 0.5243(11) 0.9302(11) 0.6339(8) 0.080(3) Uani 0.355(13) 1 d D U P D 2
H32A H 0.544269 0.975772 0.605115 0.096 Uiso 0.355(13) 1 calc R U P D 2
C33A C 0.5255(10) 0.9092(9) 0.7052(7) 0.077(2) Uani 0.355(13) 1 d D U P D 2
H33A H 0.536402 0.948403 0.724289 0.092 Uiso 0.355(13) 1 calc R U P D 2
C34A C 0.5108(9) 0.8310(9) 0.7488(7) 0.067(2) Uani 0.355(13) 1 d D U P D 2
H34A H 0.518637 0.812993 0.798494 0.080 Uiso 0.355(13) 1 calc R U P D 2
C35 C 0.4038(12) 0.6937(9) 0.8477(6) 0.0433(16) Uani 0.670(16) 1 d D U P D 1
C36 C 0.3286(5) 0.7893(5) 0.8373(4) 0.0533(15) Uani 0.670(16) 1 d D U P D 1
H36 H 0.312469 0.845911 0.793283 0.064 Uiso 0.670(16) 1 calc R U P D 1
C37 C 0.2771(5) 0.8031(6) 0.8901(4) 0.0650(16) Uani 0.670(16) 1 d D U P D 1
H37 H 0.227665 0.868867 0.882139 0.078 Uiso 0.670(16) 1 calc R U P D 1
C38 C 0.2978(4) 0.7215(7) 0.9537(4) 0.0623(15) Uani 0.670(16) 1 d D U P D 1
H38 H 0.263928 0.730929 0.990093 0.075 Uiso 0.670(16) 1 calc R U P D 1
C39 C 0.3689(6) 0.6254(6) 0.9639(4) 0.0613(14) Uani 0.670(16) 1 d D U P D 1
H39 H 0.380830 0.568341 1.006472 0.074 Uiso 0.670(16) 1 calc R U P D 1
C40 C 0.4216(6) 0.6122(6) 0.9135(4) 0.0488(12) Uani 0.670(16) 1 d D U P D 1
H40 H 0.471778 0.546202 0.922851 0.059 Uiso 0.670(16) 1 calc R U P D 1
C35A C 0.399(2) 0.705(2) 0.8417(13) 0.047(3) Uani 0.330(16) 1 d D U P D 2
C36A C 0.3480(10) 0.8064(11) 0.8289(9) 0.052(2) Uani 0.330(16) 1 d . U P D 2
H36A H 0.347976 0.857996 0.787612 0.062 Uiso 0.330(16) 1 calc R U P D 2
C37A C 0.2989(10) 0.8272(11) 0.8782(8) 0.065(2) Uani 0.330(16) 1 d . U P D 2
H37A H 0.265269 0.895185 0.872877 0.078 Uiso 0.330(16) 1 calc R U P D 2
C38A C 0.2965(10) 0.7558(12) 0.9335(10) 0.066(3) Uani 0.330(16) 1 d . U P D 2
H38A H 0.258452 0.774713 0.965830 0.079 Uiso 0.330(16) 1 calc R U P D 2
C39A C 0.3460(11) 0.6554(13) 0.9471(8) 0.062(2) Uani 0.330(16) 1 d . U P D 2
H39A H 0.345991 0.604815 0.989176 0.075 Uiso 0.330(16) 1 calc R U P D 2
C40A C 0.3985(9) 0.6296(12) 0.8942(9) 0.050(2) Uani 0.330(16) 1 d . U P D 2
H40A H 0.430455 0.562596 0.897628 0.060 Uiso 0.330(16) 1 calc R U P D 2
C41 C 0.1778(16) 0.7540(9) 0.7541(8) 0.0396(17) Uani 0.559(18) 1 d D U P E 1
C42 C 0.1061(7) 0.8304(8) 0.7680(5) 0.0477(15) Uani 0.559(18) 1 d D U P E 1
H42 H 0.081815 0.899167 0.735552 0.057 Uiso 0.559(18) 1 calc R U P E 1
C43 C 0.0701(7) 0.8072(8) 0.8283(5) 0.0586(16) Uani 0.559(18) 1 d D U P E 1
H43 H 0.022111 0.859964 0.837944 0.070 Uiso 0.559(18) 1 calc R U P E 1
C44 C 0.1032(6) 0.7082(9) 0.8745(4) 0.0553(17) Uani 0.559(18) 1 d D U P E 1
H44 H 0.079991 0.692928 0.917193 0.066 Uiso 0.559(18) 1 calc R U P E 1
C45 C 0.1697(7) 0.6306(8) 0.8602(5) 0.0578(18) Uani 0.559(18) 1 d D U P E 1
H45 H 0.188542 0.562153 0.890456 0.069 Uiso 0.559(18) 1 calc R U P E 1
C46 C 0.2089(12) 0.6541(9) 0.8003(6) 0.053(2) Uani 0.559(18) 1 d D U P E 1
H46 H 0.257314 0.601080 0.791141 0.064 Uiso 0.559(18) 1 calc R U P E 1
C41A C 0.181(2) 0.7426(11) 0.7540(10) 0.041(3) Uani 0.441(18) 1 d D U P E 2
C42A C 0.1235(9) 0.8084(10) 0.7823(6) 0.054(2) Uani 0.441(18) 1 d D U P E 2
H42A H 0.105274 0.878124 0.759382 0.064 Uiso 0.441(18) 1 calc R U P E 2
C43A C 0.0923(8) 0.7730(10) 0.8439(6) 0.0577(19) Uani 0.441(18) 1 d D U P E 2
H43A H 0.049078 0.818879 0.861208 0.069 Uiso 0.441(18) 1 calc R U P E 2
C44A C 0.1245(9) 0.6708(10) 0.8798(5) 0.0547(19) Uani 0.441(18) 1 d D U P E 2
H44A H 0.103796 0.646300 0.922236 0.066 Uiso 0.441(18) 1 calc R U P E 2
C45A C 0.1865(9) 0.6037(9) 0.8547(6) 0.058(2) Uani 0.441(18) 1 d D U P E 2
H45A H 0.210256 0.533023 0.880556 0.070 Uiso 0.441(18) 1 calc R U P E 2
C46A C 0.2141(14) 0.6400(10) 0.7912(8) 0.050(2) Uani 0.441(18) 1 d D U P E 2
H46A H 0.255809 0.594127 0.773326 0.060 Uiso 0.441(18) 1 calc R U P E 2
C47 C 0.1389(8) 0.7923(9) 0.6077(3) 0.0388(15) Uani 0.609(6) 1 d D U P E 1
C48 C 0.0924(4) 0.8774(4) 0.5444(3) 0.0670(13) Uani 0.609(6) 1 d D U P E 1
H48 H 0.105721 0.931315 0.533217 0.080 Uiso 0.609(6) 1 calc R U P E 1
C49 C 0.0254(5) 0.8850(5) 0.4963(3) 0.0850(15) Uani 0.609(6) 1 d D U P E 1
H49 H -0.007530 0.944316 0.453036 0.102 Uiso 0.609(6) 1 calc R U P E 1
C50 C 0.0078(6) 0.8062(6) 0.5121(4) 0.0652(15) Uani 0.609(6) 1 d D U P E 1
H50 H -0.035737 0.810204 0.478769 0.078 Uiso 0.609(6) 1 calc R U P E 1
C51 C 0.0520(4) 0.7224(5) 0.5748(3) 0.0591(11) Uani 0.609(6) 1 d D U P E 1
H51 H 0.038346 0.668838 0.585682 0.071 Uiso 0.609(6) 1 calc R U P E 1
C52 C 0.1170(3) 0.7153(4) 0.6228(3) 0.0519(10) Uani 0.609(6) 1 d D U P E 1
H52 H 0.147190 0.656839 0.666782 0.062 Uiso 0.609(6) 1 calc R U P E 1
C47A C 0.1416(13) 0.7995(15) 0.6017(5) 0.041(2) Uani 0.391(6) 1 d D U P E 2
C48A C 0.1427(6) 0.8467(6) 0.5315(3) 0.0537(15) Uani 0.391(6) 1 d D U P E 2
H48A H 0.185170 0.872739 0.518913 0.064 Uiso 0.391(6) 1 calc R U P E 2
C49A C 0.0816(6) 0.8563(6) 0.4791(4) 0.0641(16) Uani 0.391(6) 1 d D U P E 2
H49A H 0.085214 0.886126 0.430856 0.077 Uiso 0.391(6) 1 calc R U P E 2
C50A C 0.0167(9) 0.8247(9) 0.4942(5) 0.062(2) Uani 0.391(6) 1 d D U P E 2
H50A H -0.029477 0.838578 0.457457 0.074 Uiso 0.391(6) 1 calc R U P E 2
C51A C 0.0202(6) 0.7723(8) 0.5637(5) 0.0671(18) Uani 0.391(6) 1 d D U P E 2
H51A H -0.019267 0.742475 0.575734 0.080 Uiso 0.391(6) 1 calc R U P E 2
C52A C 0.0808(6) 0.7614(7) 0.6182(4) 0.0582(16) Uani 0.391(6) 1 d D U P E 2
H52A H 0.079729 0.727492 0.666521 0.070 Uiso 0.391(6) 1 calc R U P E 2
C53 C 0.62852(11) 0.23734(12) 0.78849(9) 0.0292(3) Uani 1 1 d . . . . .
C54 C 0.68321(13) 0.16397(13) 0.76453(9) 0.0330(4) Uani 1 1 d . . . . .
C55 C 0.44085(14) 0.27553(16) 0.81847(11) 0.0459(5) Uani 1 1 d D U . . .
C56 C 0.3587(7) 0.3526(7) 0.8229(7) 0.065(2) Uani 0.471(18) 1 d D U P F 1
H56 H 0.362137 0.392385 0.845062 0.078 Uiso 0.471(18) 1 calc R U P F 1
C57 C 0.2707(8) 0.3706(10) 0.7941(7) 0.083(2) Uani 0.471(18) 1 d D U P F 1
H57 H 0.213600 0.426848 0.792932 0.100 Uiso 0.471(18) 1 calc R U P F 1
C58 C 0.2659(9) 0.3075(10) 0.7671(8) 0.080(2) Uani 0.471(18) 1 d D U P F 1
H58 H 0.206662 0.324517 0.742593 0.096 Uiso 0.471(18) 1 calc R U P F 1
C59 C 0.3458(7) 0.2217(9) 0.7759(6) 0.0697(19) Uani 0.471(18) 1 d D U P F 1
H59 H 0.342103 0.174691 0.761692 0.084 Uiso 0.471(18) 1 calc R U P F 1
C60 C 0.4329(7) 0.2024(7) 0.8055(6) 0.0566(18) Uani 0.471(18) 1 d D U P F 1
H60 H 0.487949 0.138318 0.817141 0.068 Uiso 0.471(18) 1 calc R U P F 1
C56A C 0.3620(6) 0.3679(6) 0.8065(6) 0.062(2) Uani 0.529(18) 1 d D U P F 2
H56A H 0.369516 0.414131 0.819453 0.075 Uiso 0.529(18) 1 calc R U P F 2
C57A C 0.2717(7) 0.3936(8) 0.7757(6) 0.081(2) Uani 0.529(18) 1 d D U P F 2
H57A H 0.217885 0.455656 0.770138 0.097 Uiso 0.529(18) 1 calc R U P F 2
C58A C 0.2598(8) 0.3321(9) 0.7537(7) 0.078(2) Uani 0.529(18) 1 d D U P F 2
H58A H 0.197526 0.344365 0.739935 0.093 Uiso 0.529(18) 1 calc R U P F 2
C59A C 0.3396(6) 0.2502(8) 0.7514(7) 0.077(2) Uani 0.529(18) 1 d D U P F 2
H59A H 0.332520 0.211407 0.729898 0.093 Uiso 0.529(18) 1 calc R U P F 2
C60A C 0.4305(6) 0.2250(7) 0.7810(6) 0.0618(18) Uani 0.529(18) 1 d D U P F 2
H60A H 0.485444 0.173146 0.775462 0.074 Uiso 0.529(18) 1 calc R U P F 2
C61 C 0.6096(8) 0.1324(10) 0.9341(7) 0.0434(19) Uani 0.543(12) 1 d D U P G 1
C62 C 0.5524(6) 0.0988(5) 0.9735(3) 0.0546(13) Uani 0.543(12) 1 d D U P G 1
H62 H 0.485608 0.132763 0.955753 0.066 Uiso 0.543(12) 1 calc R U P G 1
C63 C 0.5941(7) 0.0154(6) 1.0386(3) 0.0710(16) Uani 0.543(12) 1 d D U P G 1
H63 H 0.555761 -0.008010 1.065893 0.085 Uiso 0.543(12) 1 calc R U P G 1
C64 C 0.6914(7) -0.0339(6) 1.0639(4) 0.0725(19) Uani 0.543(12) 1 d D U P G 1
H64 H 0.719809 -0.093407 1.107372 0.087 Uiso 0.543(12) 1 calc R U P G 1
C65 C 0.7472(8) 0.0013(10) 1.0279(7) 0.060(2) Uani 0.543(12) 1 d D U P G 1
H65 H 0.813739 -0.032389 1.046385 0.072 Uiso 0.543(12) 1 calc R U P G 1
C66 C 0.7053(9) 0.0877(10) 0.9632(9) 0.044(2) Uani 0.543(12) 1 d D U P G 1
H66 H 0.742673 0.115806 0.939125 0.053 Uiso 0.543(12) 1 calc R U P G 1
C61A C 0.6196(9) 0.1317(11) 0.9334(9) 0.042(2) Uani 0.457(12) 1 d D U P G 2
C62A C 0.5817(6) 0.0672(7) 0.9627(5) 0.067(2) Uani 0.457(12) 1 d D U P G 2
H62A H 0.522395 0.082483 0.939420 0.080 Uiso 0.457(12) 1 calc R U P G 2
C63A C 0.6320(7) -0.0197(7) 1.0265(5) 0.083(2) Uani 0.457(12) 1 d D U P G 2
H63A H 0.602882 -0.058312 1.050482 0.099 Uiso 0.457(12) 1 calc R U P G 2
C64A C 0.7242(6) -0.0492(8) 1.0543(5) 0.067(2) Uani 0.457(12) 1 d D U P G 2
H64A H 0.760729 -0.111380 1.095188 0.081 Uiso 0.457(12) 1 calc R U P G 2
C65A C 0.7631(9) 0.0115(10) 1.0228(8) 0.0498(17) Uani 0.457(12) 1 d D U P G 2
H65A H 0.825673 -0.007866 1.043046 0.060 Uiso 0.457(12) 1 calc R U P G 2
C66A C 0.7120(11) 0.1005(12) 0.9620(11) 0.042(2) Uani 0.457(12) 1 d D U P G 2
H66A H 0.740480 0.140510 0.939799 0.051 Uiso 0.457(12) 1 calc R U P G 2
C67 C 0.8375(13) -0.0238(13) 0.8630(10) 0.041(2) Uani 0.56(3) 1 d D U P H 1
C68 C 0.8749(9) -0.1205(10) 0.9203(8) 0.0449(16) Uani 0.56(3) 1 d D U P H 1
H68 H 0.844450 -0.159287 0.923936 0.054 Uiso 0.56(3) 1 calc R U P H 1
C69 C 0.9552(8) -0.1607(8) 0.9715(6) 0.049(2) Uani 0.56(3) 1 d D U P H 1
H69 H 0.979577 -0.226163 1.009447 0.059 Uiso 0.56(3) 1 calc R U P H 1
C70 C 0.9987(7) -0.1039(10) 0.9665(6) 0.0522(19) Uani 0.56(3) 1 d D U P H 1
H70 H 1.052773 -0.129850 1.001686 0.063 Uiso 0.56(3) 1 calc R U P H 1
C71 C 0.9640(7) -0.0088(9) 0.9101(7) 0.0528(16) Uani 0.56(3) 1 d D U P H 1
H71 H 0.994735 0.029507 0.906952 0.063 Uiso 0.56(3) 1 calc R U P H 1
C72 C 0.8848(10) 0.0306(10) 0.8584(7) 0.0449(17) Uani 0.56(3) 1 d D U P H 1
H72 H 0.862692 0.094891 0.819611 0.054 Uiso 0.56(3) 1 calc R U P H 1
C67A C 0.8342(17) -0.0294(17) 0.8673(13) 0.040(2) Uani 0.44(3) 1 d D U P H 2
C68A C 0.8582(13) -0.1252(13) 0.9186(10) 0.048(2) Uani 0.44(3) 1 d D U P H 2
H68A H 0.821619 -0.156075 0.916159 0.058 Uiso 0.44(3) 1 calc R U P H 2
C69A C 0.9365(11) -0.1745(11) 0.9732(8) 0.053(2) Uani 0.44(3) 1 d D U P H 2
H69A H 0.954334 -0.240211 1.008548 0.064 Uiso 0.44(3) 1 calc R U P H 2
C70A C 0.9890(9) -0.1291(11) 0.9770(7) 0.054(2) Uani 0.44(3) 1 d D U P H 2
H70A H 1.043149 -0.164526 1.014483 0.065 Uiso 0.44(3) 1 calc R U P H 2
C71A C 0.9639(9) -0.0329(12) 0.9269(8) 0.051(2) Uani 0.44(3) 1 d D U P H 2
H71A H 0.999782 -0.001767 0.930358 0.061 Uiso 0.44(3) 1 calc R U P H 2
C72A C 0.8850(13) 0.0181(13) 0.8711(9) 0.047(2) Uani 0.44(3) 1 d D U P H 2
H72A H 0.866457 0.084330 0.836368 0.056 Uiso 0.44(3) 1 calc R U P H 2
C73 C 0.77157(16) 0.00054(15) 0.72309(12) 0.0489(5) Uani 1 1 d D U . . .
C74 C 0.7108(4) -0.0127(6) 0.6860(4) 0.0619(12) Uani 0.744(15) 1 d D U P I 1
H74 H 0.651825 -0.004446 0.699081 0.074 Uiso 0.744(15) 1 calc R U P I 1
C75 C 0.7374(5) -0.0383(4) 0.6296(3) 0.0735(14) Uani 0.744(15) 1 d D U P I 1
H75 H 0.695900 -0.045925 0.602900 0.088 Uiso 0.744(15) 1 calc R U P I 1
C76 C 0.8242(5) -0.0524(4) 0.6126(3) 0.0738(15) Uani 0.744(15) 1 d D U P I 1
H76 H 0.841866 -0.068262 0.573384 0.089 Uiso 0.744(15) 1 calc R U P I 1
C77 C 0.8855(4) -0.0437(5) 0.6521(3) 0.0750(14) Uani 0.744(15) 1 d D U P I 1
H77 H 0.946263 -0.056135 0.641138 0.090 Uiso 0.744(15) 1 calc R U P I 1
C78 C 0.8589(3) -0.0169(5) 0.7076(3) 0.0629(12) Uani 0.744(15) 1 d D U P I 1
H78 H 0.901058 -0.010590 0.734793 0.076 Uiso 0.744(15) 1 calc R U P I 1
C74A C 0.7344(12) -0.0248(16) 0.6784(10) 0.063(3) Uani 0.256(15) 1 d D U P I 2
H74A H 0.678142 -0.029062 0.686084 0.076 Uiso 0.256(15) 1 calc R U P I 2
C75A C 0.7746(16) -0.0442(14) 0.6233(9) 0.070(3) Uani 0.256(15) 1 d D U P I 2
H75A H 0.744902 -0.060338 0.594211 0.084 Uiso 0.256(15) 1 calc R U P I 2
C76A C 0.8564(15) -0.0407(15) 0.6097(10) 0.081(3) Uani 0.256(15) 1 d D U P I 2
H76A H 0.889206 -0.064257 0.576904 0.097 Uiso 0.256(15) 1 calc R U P I 2
C77A C 0.8895(11) -0.0026(16) 0.6446(8) 0.081(3) Uani 0.256(15) 1 d D U P I 2
H77A H 0.938533 0.012865 0.630642 0.098 Uiso 0.256(15) 1 calc R U P I 2
C78A C 0.8487(9) 0.0132(14) 0.7020(9) 0.067(3) Uani 0.256(15) 1 d D U P I 2
H78A H 0.876006 0.034259 0.728453 0.081 Uiso 0.256(15) 1 calc R U P I 2
C79 C 0.7561(3) 0.4057(4) 0.5281(3) 0.1268(17) Uani 1 1 d . . . . .
H79A H 0.784533 0.338685 0.526850 0.152 Uiso 1 1 calc R U . . .
H79B H 0.745493 0.396760 0.576715 0.152 Uiso 1 1 calc R U . . .
C80 C 0.8227(3) 0.4459(4) 0.5109(2) 0.1038(12) Uani 1 1 d . . . . .
H80A H 0.886410 0.393219 0.511411 0.125 Uiso 1 1 calc R U . . .
H80B H 0.829475 0.472906 0.544618 0.125 Uiso 1 1 calc R U . . .
C81 C 0.7742(3) 0.5297(4) 0.4365(2) 0.1131(14) Uani 1 1 d . . . . .
H81A H 0.749842 0.596988 0.436747 0.136 Uiso 1 1 calc R U . . .
H81B H 0.819144 0.522250 0.403742 0.136 Uiso 1 1 calc R U . . .
C82 C 0.6942(3) 0.5176(4) 0.41479(19) 0.1006(12) Uani 1 1 d . . . . .
H82A H 0.639633 0.584310 0.382944 0.121 Uiso 1 1 calc R U . . .
H82B H 0.714976 0.473570 0.389356 0.121 Uiso 1 1 calc R U . . .
O2 O 0.4449(7) 0.6633(7) 0.4584(6) 0.0705(13) Uani 0.645(13) 1 d D U P D 1
C83 C 0.4924(6) 0.7190(7) 0.4274(5) 0.100(2) Uani 0.645(13) 1 d D U P D 1
H83A H 0.463788 0.762325 0.376108 0.120 Uiso 0.645(13) 1 calc R U P D 1
H83B H 0.561021 0.672353 0.432616 0.120 Uiso 0.645(13) 1 calc R U P D 1
C84 C 0.4799(8) 0.7835(8) 0.4671(6) 0.095(2) Uani 0.645(13) 1 d D U P D 1
H84A H 0.456295 0.854859 0.433258 0.114 Uiso 0.645(13) 1 calc R U P D 1
H84B H 0.541236 0.758080 0.497647 0.114 Uiso 0.645(13) 1 calc R U P D 1
C85 C 0.4054(6) 0.7744(6) 0.5130(4) 0.0887(18) Uani 0.645(13) 1 d D U P D 1
H85A H 0.436193 0.727673 0.563561 0.106 Uiso 0.645(13) 1 calc R U P D 1
H85B H 0.356100 0.841218 0.509577 0.106 Uiso 0.645(13) 1 calc R U P D 1
C86 C 0.3643(6) 0.7313(9) 0.4776(6) 0.0759(18) Uani 0.645(13) 1 d D U P D 1
H86A H 0.336468 0.694314 0.510856 0.091 Uiso 0.645(13) 1 calc R U P D 1
H86B H 0.314302 0.785938 0.434802 0.091 Uiso 0.645(13) 1 calc R U P D 1
O2A O 0.4551(14) 0.6669(13) 0.4624(12) 0.080(3) Uani 0.355(13) 1 d D U P D 2
C83A C 0.5099(9) 0.7165(11) 0.4492(7) 0.080(3) Uani 0.355(13) 1 d D U P D 2
H83C H 0.503310 0.752625 0.397331 0.096 Uiso 0.355(13) 1 calc R U P D 2
H83D H 0.578250 0.666665 0.470619 0.096 Uiso 0.355(13) 1 calc R U P D 2
C84A C 0.4719(12) 0.7907(14) 0.4825(9) 0.078(3) Uani 0.355(13) 1 d D U P D 2
H84C H 0.459040 0.858510 0.448130 0.094 Uiso 0.355(13) 1 calc R U P D 2
H84D H 0.518713 0.767569 0.525018 0.094 Uiso 0.355(13) 1 calc R U P D 2
C85A C 0.3784(10) 0.7944(13) 0.5036(9) 0.092(3) Uani 0.355(13) 1 d D U P D 2
H85C H 0.386326 0.761016 0.555830 0.110 Uiso 0.355(13) 1 calc R U P D 2
H85D H 0.324906 0.864940 0.485085 0.110 Uiso 0.355(13) 1 calc R U P D 2
C86A C 0.3634(12) 0.7364(18) 0.4679(13) 0.084(3) Uani 0.355(13) 1 d D U P D 2
H86C H 0.332331 0.699131 0.496393 0.101 Uiso 0.355(13) 1 calc R U P D 2
H86D H 0.321924 0.783377 0.420038 0.101 Uiso 0.355(13) 1 calc R U P D 2
O3 O 1.2583(4) 0.3909(4) 0.9801(3) 0.1007(17) Uani 0.621(7) 1 d D U P J 1
C87 C 1.2734(5) 0.2920(6) 1.0256(4) 0.103(2) Uani 0.621(7) 1 d D U P J 1
H87A H 1.263885 0.259250 0.997064 0.124 Uiso 0.621(7) 1 calc R U P J 1
H87B H 1.228953 0.296218 1.058724 0.124 Uiso 0.621(7) 1 calc R U P J 1
C88 C 1.3745(5) 0.2340(5) 1.0654(5) 0.119(2) Uani 0.621(7) 1 d D U P J 1
H88A H 1.376097 0.216525 1.116716 0.143 Uiso 0.621(7) 1 calc R U P J 1
H88B H 1.409615 0.170321 1.059550 0.143 Uiso 0.621(7) 1 calc R U P J 1
C89 C 1.4198(4) 0.2970(5) 1.0374(5) 0.0931(18) Uani 0.621(7) 1 d D U P J 1
H89A H 1.462778 0.274168 1.006197 0.112 Uiso 0.621(7) 1 calc R U P J 1
H89B H 1.456735 0.294817 1.076525 0.112 Uiso 0.621(7) 1 calc R U P J 1
C90 C 1.3379(5) 0.3996(4) 0.9966(4) 0.0956(17) Uani 0.621(7) 1 d D U P J 1
H90A H 1.323079 0.439314 1.025110 0.115 Uiso 0.621(7) 1 calc R U P J 1
H90B H 1.353644 0.435161 0.952237 0.115 Uiso 0.621(7) 1 calc R U P J 1
O3A O 1.2400(5) 0.3759(8) 1.0025(6) 0.107(2) Uani 0.379(7) 1 d D U P J 2
C87A C 1.2958(8) 0.2766(8) 1.0025(8) 0.099(3) Uani 0.379(7) 1 d D U P J 2
H87C H 1.286366 0.280996 0.953912 0.119 Uiso 0.379(7) 1 calc R U P J 2
H87D H 1.277032 0.228419 1.034508 0.119 Uiso 0.379(7) 1 calc R U P J 2
C88A C 1.3955(7) 0.2438(8) 1.0278(8) 0.119(3) Uani 0.379(7) 1 d D U P J 2
H88C H 1.435466 0.219796 0.995649 0.142 Uiso 0.379(7) 1 calc R U P J 2
H88D H 1.420072 0.187528 1.076132 0.142 Uiso 0.379(7) 1 calc R U P J 2
C89A C 1.3989(7) 0.3327(10) 1.0293(10) 0.092(2) Uani 0.379(7) 1 d D U P J 2
H89C H 1.447391 0.311624 1.069999 0.110 Uiso 0.379(7) 1 calc R U P J 2
H89D H 1.412324 0.370449 0.984502 0.110 Uiso 0.379(7) 1 calc R U P J 2
C90A C 1.3008(7) 0.3932(7) 1.0373(6) 0.096(2) Uani 0.379(7) 1 d D U P J 2
H90C H 1.297863 0.372129 1.088350 0.115 Uiso 0.379(7) 1 calc R U P J 2
H90D H 1.281186 0.466060 1.015768 0.115 Uiso 0.379(7) 1 calc R U P J 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 N4 2.0832(14) . ?
Co1 N1 2.0890(14) . ?
Co1 N7 2.1211(14) . ?
Co1 S5 2.4998(6) . ?
Co1 S3 2.5419(7) . ?
Co1 S1 2.5703(7) . ?
Co1 K1 3.8846(10) . ?
K1 O2A 2.76(2) . ?
K1 O2 2.784(11) . ?
K1 N5 2.8108(17) . ?
K1 O2 2.821(7) 2_666 ?
K1 N8 2.8290(16) . ?
K1 O1 2.893(2) . ?
K1 N2 2.9479(16) . ?
K1 O2A 2.993(14) 2_666 ?
K1 N7 3.2119(16) . ?
K1 O1 3.345(3) 2_666 ?
K1 C79 3.375(4) . ?
K1 N4 3.4139(16) . ?
S1 P1 1.9846(7) . ?
S2 P2 1.9524(8) . ?
S3 P3 1.9835(7) . ?
S4 P4 1.9541(8) . ?
S5 P5 1.9821(8) . ?
S6 P6 1.9524(8) . ?
P1 C1 1.8040(16) . ?
P1 C3 1.812(5) . ?
P1 C3A 1.814(6) . ?
P1 C9 1.819(5) . ?
P1 C9A 1.831(6) . ?
P2 C2 1.8018(17) . ?
P2 C15 1.816(2) . ?
P2 C21 1.824(5) . ?
P2 C21A 1.828(6) . ?
P3 C27 1.8029(17) . ?
P3 C35A 1.807(8) . ?
P3 C29 1.807(4) . ?
P3 C29A 1.814(7) . ?
P3 C35 1.819(4) . ?
P4 C28 1.7997(17) . ?
P4 C41 1.819(5) . ?
P4 C41A 1.821(6) . ?
P4 C47A 1.828(6) . ?
P4 C47 1.829(4) . ?
P5 C53 1.8012(18) . ?
P5 C61 1.805(5) . ?
P5 C61A 1.807(6) . ?
P5 C55 1.819(2) . ?
P6 C54 1.8054(18) . ?
P6 C73 1.818(2) . ?
P6 C67A 1.824(6) . ?
P6 C67 1.829(5) . ?
O1 C79 1.418(5) . ?
O1 C82 1.429(4) . ?
N1 N2 1.339(2) . ?
N1 C1 1.356(2) . ?
N2 N3 1.335(2) . ?
N3 C2 1.357(2) . ?
N4 N5 1.339(2) . ?
N4 C27 1.354(2) . ?
N5 N6 1.335(2) . ?
N6 C28 1.353(2) . ?
N7 N8 1.340(2) . ?
N7 C53 1.355(2) . ?
N8 N9 1.330(2) . ?
N9 C54 1.355(2) . ?
C1 C2 1.394(2) . ?
C3 C4 1.378(10) . ?
C3 C8 1.390(9) . ?
C4 C5 1.403(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.345(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C3A C8A 1.377(11) . ?
C3A C4A 1.378(10) . ?
C4A C5A 1.364(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.359(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.391(10) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.391(9) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C14 1.374(8) . ?
C9 C10 1.386(8) . ?
C10 C11 1.386(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C9A C14A 1.392(9) . ?
C9A C10A 1.395(9) . ?
C10A C11A 1.391(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.379(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.378(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(9) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15 C16 1.392(5) . ?
C15 C20 1.392(5) . ?
C15 C20A 1.397(7) . ?
C15 C16A 1.402(7) . ?
C16 C17 1.380(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C16A C17A 1.395(11) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.368(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.365(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.409(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21 C26 1.378(9) . ?
C21 C22 1.383(9) . ?
C22 C23 1.384(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C26A 1.383(10) . ?
C21A C22A 1.386(10) . ?
C22A C23A 1.404(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.364(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.360(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.379(9) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27 C28 1.402(2) . ?
C29 C30 1.375(8) . ?
C29 C34 1.399(7) . ?
C30 C31 1.401(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.350(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29A C30A 1.391(11) . ?
C29A C34A 1.394(12) . ?
C30A C31A 1.387(11) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.385(12) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.385(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.386(10) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35 C36 1.406(9) . ?
C35 C40 1.416(9) . ?
C36 C37 1.396(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35A C40A 1.31(3) . ?
C35A C36A 1.38(3) . ?
C36A C37A 1.342(17) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.311(18) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.370(18) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.455(19) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C46 1.386(8) . ?
C41 C42 1.390(9) . ?
C42 C43 1.373(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41A C46A 1.383(10) . ?
C41A C42A 1.389(11) . ?
C42A C43A 1.389(10) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.376(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.390(10) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C48 1.377(9) . ?
C47 C52 1.389(8) . ?
C48 C49 1.405(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C47A C52A 1.368(10) . ?
C47A C48A 1.371(10) . ?
C48A C49A 1.384(7) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.356(10) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.358(10) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.399(9) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53 C54 1.396(2) . ?
C55 C56 1.382(6) . ?
C55 C60 1.386(6) . ?
C55 C56A 1.387(6) . ?
C55 C60A 1.394(6) . ?
C56 C57 1.395(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.348(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C56A C57A 1.395(9) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.340(10) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.387(10) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.397(8) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61 C66 1.385(9) . ?
C61 C62 1.393(10) . ?
C62 C63 1.382(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C61A C66A 1.382(11) . ?
C61A C62A 1.403(11) . ?
C62A C63A 1.400(8) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.384(9) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.377(10) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.382(10) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C67 C72 1.398(9) . ?
C67 C68 1.413(8) . ?
C68 C69 1.392(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.393(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C67A C72A 1.385(11) . ?
C67A C68A 1.391(11) . ?
C68A C69A 1.383(10) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.379(9) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.383(8) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.399(10) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73 C78 1.365(4) . ?
C73 C74A 1.386(8) . ?
C73 C74 1.389(4) . ?
C73 C78A 1.395(8) . ?
C74 C75 1.392(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.377(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.377(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C74A C75A 1.383(12) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.371(12) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.361(13) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.411(12) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C79 C80 1.479(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.516(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.489(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O2 C83 1.426(6) . ?
O2 C86 1.447(5) . ?
C83 C84 1.518(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.556(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.521(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2A C83A 1.418(8) . ?
O2A C86A 1.430(8) . ?
C83A C84A 1.513(9) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.549(9) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.505(8) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
O3 C90 1.413(6) . ?
O3 C87 1.437(6) . ?
C87 C88 1.494(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.476(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.477(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3A C90A 1.409(8) . ?
O3A C87A 1.456(9) . ?
C87A C88A 1.465(9) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.498(9) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.483(10) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?

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
N4 Co1 N1 95.08(6) . . ?
N4 Co1 N7 99.95(6) . . ?
N1 Co1 N7 94.24(5) . . ?
N4 Co1 S5 91.94(5) . . ?
N1 Co1 S5 172.78(4) . . ?
N7 Co1 S5 86.20(4) . . ?
N4 Co1 S3 84.72(4) . . ?
N1 Co1 S3 90.88(4) . . ?
N7 Co1 S3 172.72(4) . . ?
S5 Co1 S3 88.07(2) . . ?
N4 Co1 S1 171.81(4) . . ?
N1 Co1 S1 84.54(4) . . ?
N7 Co1 S1 88.23(4) . . ?
S5 Co1 S1 88.27(2) . . ?
S3 Co1 S1 87.10(2) . . ?
N4 Co1 K1 61.29(4) . . ?
N1 Co1 K1 61.58(4) . . ?
N7 Co1 K1 55.76(4) . . ?
S5 Co1 K1 123.86(2) . . ?
S3 Co1 K1 131.486(17) . . ?
S1 Co1 K1 124.889(16) . . ?
O2A K1 N5 98.3(4) . . ?
O2 K1 N5 98.25(19) . . ?
O2 K1 O2 102.6(2) . 2_666 ?
N5 K1 O2 120.6(2) . 2_666 ?
O2A K1 N8 165.9(4) . . ?
O2 K1 N8 169.1(2) . . ?
N5 K1 N8 90.84(5) . . ?
O2 K1 N8 77.6(2) 2_666 . ?
O2A K1 O1 72.5(4) . . ?
O2 K1 O1 73.4(2) . . ?
N5 K1 O1 166.12(6) . . ?
O2 K1 O1 72.7(2) 2_666 . ?
N8 K1 O1 96.44(6) . . ?
O2A K1 N2 90.3(3) . . ?
O2 K1 N2 94.81(17) . . ?
N5 K1 N2 79.35(5) . . ?
O2 K1 N2 150.5(2) 2_666 . ?
N8 K1 N2 80.88(5) . . ?
O1 K1 N2 90.11(6) . . ?
O2A K1 O2A 105.0(4) . 2_666 ?
O2 K1 O2A 101.2(5) . 2_666 ?
N5 K1 O2A 118.7(4) . 2_666 ?
O2 K1 O2A 2.9(6) 2_666 2_666 ?
N8 K1 O2A 79.5(4) . 2_666 ?
O1 K1 O2A 74.4(4) . 2_666 ?
N2 K1 O2A 153.3(4) . 2_666 ?
O2A K1 N7 161.7(3) . . ?
O2 K1 N7 163.57(17) . . ?
N5 K1 N7 66.23(4) . . ?
O2 K1 N7 90.6(2) 2_666 . ?
N8 K1 N7 24.61(4) . . ?
O1 K1 N7 120.55(6) . . ?
N2 K1 N7 77.56(4) . . ?
O2A K1 N7 91.5(4) 2_666 . ?
O2 K1 O1 66.3(2) . 2_666 ?
N5 K1 O1 73.11(5) . 2_666 ?
O2 K1 O1 66.2(2) 2_666 2_666 ?
N8 K1 O1 122.59(5) . 2_666 ?
O1 K1 O1 112.11(5) . 2_666 ?
N2 K1 O1 143.31(5) . 2_666 ?
N7 K1 O1 111.51(5) . 2_666 ?
O2A K1 C79 94.0(4) . . ?
O2 K1 C79 95.8(2) . . ?
N5 K1 C79 154.09(10) . . ?
O2 K1 C79 76.8(2) 2_666 . ?
N8 K1 C79 73.51(9) . . ?
O1 K1 C79 24.64(9) . . ?
N2 K1 C79 77.88(11) . . ?
O2A K1 C79 79.4(4) 2_666 . ?
N7 K1 C79 96.72(9) . . ?
O1 K1 C79 132.70(11) 2_666 . ?
O2A K1 N4 103.9(4) . . ?
O2 K1 N4 105.54(17) . . ?
N5 K1 N4 22.24(4) . . ?
O2 K1 N4 135.8(2) 2_666 . ?
N8 K1 N4 80.81(4) . . ?
O1 K1 N4 148.40(6) . . ?
N2 K1 N4 58.31(4) . . ?
O2A K1 N4 134.7(4) 2_666 . ?
N7 K1 N4 58.05(4) . . ?
O1 K1 N4 95.21(5) 2_666 . ?
C79 K1 N4 132.09(10) . . ?
P1 S1 Co1 99.45(3) . . ?
P3 S3 Co1 100.31(3) . . ?
P5 S5 Co1 98.89(3) . . ?
C1 P1 C3 108.2(4) . . ?
C1 P1 C3A 104.8(5) . . ?
C1 P1 C9 110.0(5) . . ?
C3 P1 C9 104.3(7) . . ?
C1 P1 C9A 110.7(6) . . ?
C3A P1 C9A 116.0(9) . . ?
C1 P1 S1 108.81(6) . . ?
C3 P1 S1 111.3(8) . . ?
C3A P1 S1 110.4(10) . . ?
C9 P1 S1 114.0(4) . . ?
C9A P1 S1 106.0(4) . . ?
C2 P2 C15 102.95(8) . . ?
C2 P2 C21 105.2(10) . . ?
C15 P2 C21 108.8(7) . . ?
C2 P2 C21A 105.9(12) . . ?
C15 P2 C21A 101.8(8) . . ?
C2 P2 S2 114.37(6) . . ?
C15 P2 S2 115.03(7) . . ?
C21 P2 S2 109.8(5) . . ?
C21A P2 S2 115.2(7) . . ?
C27 P3 C35A 109.4(18) . . ?
C27 P3 C29 109.9(3) . . ?
C27 P3 C29A 104.7(6) . . ?
C35A P3 C29A 109.8(14) . . ?
C27 P3 C35 109.4(8) . . ?
C29 P3 C35 108.8(7) . . ?
C27 P3 S3 108.33(6) . . ?
C35A P3 S3 114.2(10) . . ?
C29 P3 S3 110.6(5) . . ?
C29A P3 S3 110.0(10) . . ?
C35 P3 S3 109.8(4) . . ?
C28 P4 C41 105.6(5) . . ?
C28 P4 C41A 101.8(6) . . ?
C28 P4 C47A 105.1(8) . . ?
C41A P4 C47A 106.2(12) . . ?
C28 P4 C47 105.0(4) . . ?
C41 P4 C47 103.6(9) . . ?
C28 P4 S4 114.61(6) . . ?
C41 P4 S4 112.2(6) . . ?
C41A P4 S4 117.4(7) . . ?
C47A P4 S4 110.6(5) . . ?
C47 P4 S4 114.7(3) . . ?
C53 P5 C61 110.1(6) . . ?
C53 P5 C61A 106.4(7) . . ?
C53 P5 C55 107.06(9) . . ?
C61 P5 C55 107.9(4) . . ?
C61A P5 C55 112.6(5) . . ?
C53 P5 S5 109.28(6) . . ?
C61 P5 S5 110.0(7) . . ?
C61A P5 S5 108.8(9) . . ?
C55 P5 S5 112.43(7) . . ?
C54 P6 C73 104.41(9) . . ?
C54 P6 C67A 105.6(7) . . ?
C73 P6 C67A 107.9(13) . . ?
C54 P6 C67 102.9(6) . . ?
C73 P6 C67 105.9(9) . . ?
C54 P6 S6 116.54(7) . . ?
C73 P6 S6 111.95(8) . . ?
C67A P6 S6 109.9(8) . . ?
C67 P6 S6 114.0(6) . . ?
C79 O1 C82 102.9(3) . . ?
C79 O1 K1 97.1(2) . . ?
C82 O1 K1 151.8(2) . . ?
C79 O1 K1 147.8(2) . 2_666 ?
C82 O1 K1 102.4(2) . 2_666 ?
K1 O1 K1 67.89(5) . 2_666 ?
N2 N1 C1 108.62(13) . . ?
N2 N1 Co1 121.82(10) . . ?
C1 N1 Co1 127.05(11) . . ?
N2 N1 K1 58.21(8) . . ?
C1 N1 K1 138.03(10) . . ?
Co1 N1 K1 85.98(4) . . ?
N3 N2 N1 109.77(13) . . ?
N3 N2 K1 128.09(11) . . ?
N1 N2 K1 99.09(9) . . ?
N2 N3 C2 107.61(14) . . ?
N5 N4 C27 108.42(13) . . ?
N5 N4 Co1 122.33(11) . . ?
C27 N4 Co1 128.26(11) . . ?
N5 N4 K1 52.64(8) . . ?
C27 N4 K1 137.12(11) . . ?
Co1 N4 K1 86.36(5) . . ?
N6 N5 N4 109.98(14) . . ?
N6 N5 K1 124.43(12) . . ?
N4 N5 K1 105.11(10) . . ?
N5 N6 C28 107.73(14) . . ?
N8 N7 C53 108.18(13) . . ?
N8 N7 Co1 121.36(10) . . ?
C53 N7 Co1 123.95(11) . . ?
N8 N7 K1 61.49(8) . . ?
C53 N7 K1 137.69(11) . . ?
Co1 N7 K1 91.16(5) . . ?
N9 N8 N7 110.01(14) . . ?
N9 N8 K1 130.10(11) . . ?
N7 N8 K1 93.91(9) . . ?
N8 N9 C54 107.87(14) . . ?
N1 C1 C2 106.14(13) . . ?
N1 C1 P1 117.28(12) . . ?
C2 C1 P1 136.49(12) . . ?
N3 C2 C1 107.85(14) . . ?
N3 C2 P2 119.85(12) . . ?
C1 C2 P2 131.85(13) . . ?
C4 C3 C8 119.5(5) . . ?
C4 C3 P1 117.9(7) . . ?
C8 C3 P1 122.4(6) . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 118.8(7) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
C8A C3A C4A 118.7(7) . . ?
C8A C3A P1 120.1(8) . . ?
C4A C3A P1 120.6(7) . . ?
C5A C4A C3A 121.6(8) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C6A C5A C4A 119.4(9) . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C5A C6A C7A 120.4(9) . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A H6A 119.8 . . ?
C8A C7A C6A 119.0(8) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C3A C8A C7A 120.2(8) . . ?
C3A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C14 C9 C10 120.7(5) . . ?
C14 C9 P1 115.7(6) . . ?
C10 C9 P1 123.4(6) . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 119.6(6) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14A C9A C10A 118.3(6) . . ?
C14A C9A P1 119.6(6) . . ?
C10A C9A P1 122.0(7) . . ?
C11A C10A C9A 120.7(7) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C12A C11A C10A 119.8(6) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C13A C12A C11A 120.3(7) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12A C13A C14A 119.8(7) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A C9A 120.9(6) . . ?
C13A C14A H14A 119.5 . . ?
C9A C14A H14A 119.5 . . ?
C16 C15 C20 121.3(6) . . ?
C20A C15 C16A 115.9(9) . . ?
C16 C15 P2 125.3(5) . . ?
C20 C15 P2 113.5(5) . . ?
C20A C15 P2 127.4(6) . . ?
C16A C15 P2 116.7(7) . . ?
C17 C16 C15 118.9(8) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 117.8(7) . . ?
C19 C20 H20 121.1 . . ?
C15 C20 H20 121.1 . . ?
C17A C16A C15 122.0(11) . . ?
C17A C16A H16A 119.0 . . ?
C15 C16A H16A 119.0 . . ?
C18A C17A C16A 119.7(11) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C19A C18A C17A 121.1(10) . . ?
C19A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C18A C19A C20A 118.9(9) . . ?
C18A C19A H19A 120.6 . . ?
C20A C19A H19A 120.6 . . ?
C15 C20A C19A 122.4(9) . . ?
C15 C20A H20A 118.8 . . ?
C19A C20A H20A 118.8 . . ?
C26 C21 C22 119.4(6) . . ?
C26 C21 P2 120.7(8) . . ?
C22 C21 P2 119.6(7) . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.1(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26A C21A C22A 118.6(7) . . ?
C26A C21A P2 122.1(9) . . ?
C22A C21A P2 119.2(9) . . ?
C21A C22A C23A 121.0(7) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C24A C23A C22A 118.6(8) . . ?
C24A C23A H23A 120.7 . . ?
C22A C23A H23A 120.7 . . ?
C25A C24A C23A 120.6(7) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C24A C25A C26A 121.3(8) . . ?
C24A C25A H25A 119.3 . . ?
C26A C25A H25A 119.3 . . ?
C25A C26A C21A 119.8(8) . . ?
C25A C26A H26A 120.1 . . ?
C21A C26A H26A 120.1 . . ?
N4 C27 C28 106.28(14) . . ?
N4 C27 P3 117.48(12) . . ?
C28 C27 P3 136.24(13) . . ?
N6 C28 C27 107.59(15) . . ?
N6 C28 P4 118.75(13) . . ?
C27 C28 P4 133.51(14) . . ?
C30 C29 C34 121.5(5) . . ?
C30 C29 P3 116.3(6) . . ?
C34 C29 P3 122.1(5) . . ?
C29 C30 C31 119.4(6) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 118.0(7) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 118.7(5) . . ?
C33 C34 H34 120.7 . . ?
C29 C34 H34 120.7 . . ?
C30A C29A C34A 117.0(9) . . ?
C30A C29A P3 122.6(10) . . ?
C34A C29A P3 119.7(10) . . ?
C31A C30A C29A 120.6(11) . . ?
C31A C30A H30A 119.7 . . ?
C29A C30A H30A 119.7 . . ?
C32A C31A C30A 121.6(12) . . ?
C32A C31A H31A 119.2 . . ?
C30A C31A H31A 119.2 . . ?
C33A C32A C31A 117.6(11) . . ?
C33A C32A H32A 121.2 . . ?
C31A C32A H32A 121.2 . . ?
C32A C33A C34A 120.2(10) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A C29A 122.0(10) . . ?
C33A C34A H34A 119.0 . . ?
C29A C34A H34A 119.0 . . ?
C36 C35 C40 116.1(4) . . ?
C36 C35 P3 124.4(6) . . ?
C40 C35 P3 119.5(5) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 122.1(5) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
C40A C35A C36A 126.6(11) . . ?
C40A C35A P3 114.8(16) . . ?
C36A C35A P3 118.7(17) . . ?
C37A C36A C35A 116.1(12) . . ?
C37A C36A H36A 121.9 . . ?
C35A C36A H36A 121.9 . . ?
C38A C37A C36A 121.4(12) . . ?
C38A C37A H37A 119.3 . . ?
C36A C37A H37A 119.3 . . ?
C37A C38A C39A 123.4(13) . . ?
C37A C38A H38A 118.3 . . ?
C39A C38A H38A 118.3 . . ?
C38A C39A C40A 116.9(13) . . ?
C38A C39A H39A 121.5 . . ?
C40A C39A H39A 121.5 . . ?
C35A C40A C39A 115.3(13) . . ?
C35A C40A H40A 122.4 . . ?
C39A C40A H40A 122.4 . . ?
C46 C41 C42 118.7(6) . . ?
C46 C41 P4 122.5(8) . . ?
C42 C41 P4 118.5(7) . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.9(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 118.8(6) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C41 C46 C45 120.6(7) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46A C41A C42A 119.1(8) . . ?
C46A C41A P4 120.0(9) . . ?
C42A C41A P4 120.8(9) . . ?
C43A C42A C41A 120.5(9) . . ?
C43A C42A H42A 119.8 . . ?
C41A C42A H42A 119.8 . . ?
C44A C43A C42A 119.5(8) . . ?
C44A C43A H43A 120.2 . . ?
C42A C43A H43A 120.2 . . ?
C43A C44A C45A 120.6(8) . . ?
C43A C44A H44A 119.7 . . ?
C45A C44A H44A 119.7 . . ?
C44A C45A C46A 119.6(8) . . ?
C44A C45A H45A 120.2 . . ?
C46A C45A H45A 120.2 . . ?
C41A C46A C45A 120.4(9) . . ?
C41A C46A H46A 119.8 . . ?
C45A C46A H46A 119.8 . . ?
C48 C47 C52 118.4(4) . . ?
C48 C47 P4 118.9(6) . . ?
C52 C47 P4 122.5(5) . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 120.7(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.9(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 121.1(4) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C52A C47A C48A 118.9(6) . . ?
C52A C47A P4 120.8(7) . . ?
C48A C47A P4 120.3(7) . . ?
C47A C48A C49A 119.5(6) . . ?
C47A C48A H48A 120.2 . . ?
C49A C48A H48A 120.2 . . ?
C50A C49A C48A 122.5(7) . . ?
C50A C49A H49A 118.7 . . ?
C48A C49A H49A 118.7 . . ?
C49A C50A C51A 117.3(8) . . ?
C49A C50A H50A 121.3 . . ?
C51A C50A H50A 121.3 . . ?
C50A C51A C52A 121.5(8) . . ?
C50A C51A H51A 119.3 . . ?
C52A C51A H51A 119.3 . . ?
C47A C52A C51A 119.8(7) . . ?
C47A C52A H52A 120.1 . . ?
C51A C52A H52A 120.1 . . ?
N7 C53 C54 106.48(15) . . ?
N7 C53 P5 114.82(12) . . ?
C54 C53 P5 138.63(13) . . ?
N9 C54 C53 107.46(15) . . ?
N9 C54 P6 117.02(13) . . ?
C53 C54 P6 135.02(14) . . ?
C56 C55 C60 117.7(8) . . ?
C56A C55 C60A 116.1(7) . . ?
C56 C55 P5 119.9(6) . . ?
C60 C55 P5 119.8(4) . . ?
C56A C55 P5 118.0(6) . . ?
C60A C55 P5 122.4(4) . . ?
C55 C56 C57 118.4(9) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C58 C57 C56 120.6(9) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C57 119.6(10) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 119.8(9) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C55 120.5(7) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C55 C56A C57A 120.6(8) . . ?
C55 C56A H56A 119.7 . . ?
C57A C56A H56A 119.7 . . ?
C58A C57A C56A 120.9(8) . . ?
C58A C57A H57A 119.5 . . ?
C56A C57A H57A 119.5 . . ?
C57A C58A C59A 119.0(9) . . ?
C57A C58A H58A 120.5 . . ?
C59A C58A H58A 120.5 . . ?
C58A C59A C60A 119.7(8) . . ?
C58A C59A H59A 120.1 . . ?
C60A C59A H59A 120.1 . . ?
C55 C60A C59A 120.3(7) . . ?
C55 C60A H60A 119.8 . . ?
C59A C60A H60A 119.8 . . ?
C66 C61 C62 119.8(7) . . ?
C66 C61 P5 118.0(7) . . ?
C62 C61 P5 120.9(7) . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.1(6) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 121.2(6) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 119.2(8) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C61 C66 C65 120.0(9) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66A C61A C62A 119.1(7) . . ?
C66A C61A P5 117.5(8) . . ?
C62A C61A P5 123.2(8) . . ?
C63A C62A C61A 119.5(7) . . ?
C63A C62A H62A 120.3 . . ?
C61A C62A H62A 120.3 . . ?
C64A C63A C62A 119.7(6) . . ?
C64A C63A H63A 120.2 . . ?
C62A C63A H63A 120.2 . . ?
C65A C64A C63A 119.9(8) . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.7(10) . . ?
C64A C65A H65A 119.7 . . ?
C66A C65A H65A 119.7 . . ?
C65A C66A C61A 120.4(10) . . ?
C65A C66A H66A 119.8 . . ?
C61A C66A H66A 119.8 . . ?
C72 C67 C68 117.7(6) . . ?
C72 C67 P6 121.1(8) . . ?
C68 C67 P6 121.2(8) . . ?
C69 C68 C67 121.8(7) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 119.0(7) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
C69 C70 C71 120.4(7) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C72 C71 C70 120.6(7) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 120.4(7) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
C72A C67A C68A 121.6(8) . . ?
C72A C67A P6 123.3(10) . . ?
C68A C67A P6 115.1(10) . . ?
C69A C68A C67A 118.4(10) . . ?
C69A C68A H68A 120.8 . . ?
C67A C68A H68A 120.8 . . ?
C70A C69A C68A 120.7(9) . . ?
C70A C69A H69A 119.7 . . ?
C68A C69A H69A 119.7 . . ?
C69A C70A C71A 120.9(9) . . ?
C69A C70A H70A 119.5 . . ?
C71A C70A H70A 119.5 . . ?
C70A C71A C72A 119.2(9) . . ?
C70A C71A H71A 120.4 . . ?
C72A C71A H71A 120.4 . . ?
C67A C72A C71A 119.2(9) . . ?
C67A C72A H72A 120.4 . . ?
C71A C72A H72A 120.4 . . ?
C78 C73 C74 121.0(4) . . ?
C74A C73 C78A 112.1(10) . . ?
C78 C73 P6 124.2(3) . . ?
C74A C73 P6 130.5(8) . . ?
C74 C73 P6 114.5(3) . . ?
C78A C73 P6 117.1(7) . . ?
C73 C74 C75 119.1(5) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 119.6(5) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 120.2(5) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 119.5(5) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C75A C74A C73 123.7(12) . . ?
C75A C74A H74A 118.1 . . ?
C73 C74A H74A 118.1 . . ?
C76A C75A C74A 121.2(13) . . ?
C76A C75A H75A 119.4 . . ?
C74A C75A H75A 119.4 . . ?
C77A C76A C75A 118.3(13) . . ?
C77A C76A H76A 120.9 . . ?
C75A C76A H76A 120.9 . . ?
C76A C77A C78A 118.0(14) . . ?
C76A C77A H77A 121.0 . . ?
C78A C77A H77A 121.0 . . ?
C73 C78A C77A 125.5(13) . . ?
C73 C78A H78A 117.3 . . ?
C77A C78A H78A 117.3 . . ?
O1 C79 C80 110.8(4) . . ?
O1 C79 K1 58.28(16) . . ?
C80 C79 K1 133.3(3) . . ?
O1 C79 H79A 109.5 . . ?
C80 C79 H79A 109.5 . . ?
K1 C79 H79A 116.9 . . ?
O1 C79 H79B 109.5 . . ?
C80 C79 H79B 109.5 . . ?
K1 C79 H79B 51.8 . . ?
H79A C79 H79B 108.1 . . ?
C79 C80 C81 102.5(3) . . ?
C79 C80 H80A 111.3 . . ?
C81 C80 H80A 111.3 . . ?
C79 C80 H80B 111.3 . . ?
C81 C80 H80B 111.3 . . ?
H80A C80 H80B 109.2 . . ?
C82 C81 C80 104.8(3) . . ?
C82 C81 H81A 110.8 . . ?
C80 C81 H81A 110.8 . . ?
C82 C81 H81B 110.8 . . ?
C80 C81 H81B 110.8 . . ?
H81A C81 H81B 108.9 . . ?
O1 C82 C81 106.5(3) . . ?
O1 C82 H82A 110.4 . . ?
C81 C82 H82A 110.4 . . ?
O1 C82 H82B 110.4 . . ?
C81 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C83 O2 C86 104.4(4) . . ?
C83 O2 K1 116.9(6) . . ?
C86 O2 K1 106.5(7) . . ?
C83 O2 K1 121.5(6) . 2_666 ?
C86 O2 K1 126.6(5) . 2_666 ?
K1 O2 K1 77.4(2) . 2_666 ?
O2 C83 C84 106.2(5) . . ?
O2 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
O2 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C83 C84 C85 105.5(4) . . ?
C83 C84 H84A 110.6 . . ?
C85 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
C85 C84 H84B 110.6 . . ?
H84A C84 H84B 108.8 . . ?
C86 C85 C84 100.3(4) . . ?
C86 C85 H85A 111.7 . . ?
C84 C85 H85A 111.7 . . ?
C86 C85 H85B 111.7 . . ?
C84 C85 H85B 111.7 . . ?
H85A C85 H85B 109.5 . . ?
O2 C86 C85 104.6(4) . . ?
O2 C86 K1 50.0(5) . . ?
C85 C86 K1 91.2(5) . . ?
O2 C86 H86A 110.8 . . ?
C85 C86 H86A 110.8 . . ?
K1 C86 H86A 71.6 . . ?
O2 C86 H86B 110.8 . . ?
C85 C86 H86B 110.8 . . ?
K1 C86 H86B 155.2 . . ?
H86A C86 H86B 108.9 . . ?
C83A O2A C86A 106.7(6) . . ?
C83A O2A K1 110.6(12) . . ?
C86A O2A K1 113.4(13) . . ?
K1 O2A K1 75.0(4) . 2_666 ?
O2A C83A C84A 106.7(6) . . ?
O2A C83A K1 47.2(9) . . ?
C84A C83A K1 105.2(8) . . ?
O2A C83A H83C 110.4 . . ?
C84A C83A H83C 110.4 . . ?
K1 C83A H83C 142.8 . . ?
O2A C83A H83D 110.4 . . ?
C84A C83A H83D 110.4 . . ?
K1 C83A H83D 67.1 . . ?
H83C C83A H83D 108.6 . . ?
C83A C84A C85A 106.1(5) . . ?
C83A C84A H84C 110.5 . . ?
C85A C84A H84C 110.5 . . ?
C83A C84A H84D 110.5 . . ?
C85A C84A H84D 110.5 . . ?
H84C C84A H84D 108.7 . . ?
C86A C85A C84A 101.6(5) . . ?
C86A C85A H85C 111.5 . . ?
C84A C85A H85C 111.5 . . ?
C86A C85A H85D 111.5 . . ?
C84A C85A H85D 111.5 . . ?
H85C C85A H85D 109.3 . . ?
O2A C86A C85A 107.5(7) . . ?
O2A C86A H86C 110.2 . . ?
C85A C86A H86C 110.2 . . ?
O2A C86A H86D 110.2 . . ?
C85A C86A H86D 110.2 . . ?
H86C C86A H86D 108.5 . . ?
C90 O3 C87 110.0(4) . . ?
O3 C87 C88 105.0(4) . . ?
O3 C87 H87A 110.7 . . ?
C88 C87 H87A 110.7 . . ?
O3 C87 H87B 110.7 . . ?
C88 C87 H87B 110.7 . . ?
H87A C87 H87B 108.8 . . ?
C89 C88 C87 108.9(4) . . ?
C89 C88 H88A 109.9 . . ?
C87 C88 H88A 109.9 . . ?
C89 C88 H88B 109.9 . . ?
C87 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C88 C89 C90 103.4(4) . . ?
C88 C89 H89A 111.1 . . ?
C90 C89 H89A 111.1 . . ?
C88 C89 H89B 111.1 . . ?
C90 C89 H89B 111.1 . . ?
H89A C89 H89B 109.0 . . ?
O3 C90 C89 108.6(4) . . ?
O3 C90 H90A 110.0 . . ?
C89 C90 H90A 110.0 . . ?
O3 C90 H90B 110.0 . . ?
C89 C90 H90B 110.0 . . ?
H90A C90 H90B 108.3 . . ?
C90A O3A C87A 108.3(5) . . ?
O3A C87A C88A 105.6(5) . . ?
O3A C87A H87C 110.6 . . ?
C88A C87A H87C 110.6 . . ?
O3A C87A H87D 110.6 . . ?
C88A C87A H87D 110.6 . . ?
H87C C87A H87D 108.8 . . ?
C87A C88A C89A 107.8(6) . . ?
C87A C88A H88C 110.1 . . ?
C89A C88A H88C 110.1 . . ?
C87A C88A H88D 110.1 . . ?
C89A C88A H88D 110.1 . . ?
H88C C88A H88D 108.5 . . ?
C90A C89A C88A 101.3(6) . . ?
C90A C89A H89C 111.5 . . ?
C88A C89A H89C 111.5 . . ?
C90A C89A H89D 111.5 . . ?
C88A C89A H89D 111.5 . . ?
H89C C89A H89D 109.3 . . ?
O3A C90A C89A 107.3(6) . . ?
O3A C90A H90C 110.3 . . ?
C89A C90A H90C 110.3 . . ?
O3A C90A H90D 110.3 . . ?
C89A C90A H90D 110.3 . . ?
H90C C90A H90D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.60(19) . . . . ?
Co1 N1 N2 N3 162.62(11) . . . . ?
K1 N1 N2 N3 -136.17(15) . . . . ?
C1 N1 N2 K1 135.58(11) . . . . ?
Co1 N1 N2 K1 -61.21(11) . . . . ?
N1 N2 N3 C2 0.29(19) . . . . ?
K1 N2 N3 C2 -119.38(13) . . . . ?
C27 N4 N5 N6 -0.3(2) . . . . ?
Co1 N4 N5 N6 169.13(12) . . . . ?
K1 N4 N5 N6 -136.17(17) . . . . ?
C27 N4 N5 K1 135.85(11) . . . . ?
Co1 N4 N5 K1 -54.70(13) . . . . ?
N4 N5 N6 C28 0.1(2) . . . . ?
K1 N5 N6 C28 -125.74(13) . . . . ?
C53 N7 N8 N9 -0.37(19) . . . . ?
Co1 N7 N8 N9 152.32(12) . . . . ?
K1 N7 N8 N9 -135.39(15) . . . . ?
C53 N7 N8 K1 135.02(11) . . . . ?
Co1 N7 N8 K1 -72.29(10) . . . . ?
N7 N8 N9 C54 0.0(2) . . . . ?
K1 N8 N9 C54 -113.63(15) . . . . ?
N2 N1 C1 C2 0.64(18) . . . . ?
Co1 N1 C1 C2 -161.45(11) . . . . ?
K1 N1 C1 C2 63.47(18) . . . . ?
N2 N1 C1 P1 -176.42(11) . . . . ?
Co1 N1 C1 P1 21.49(18) . . . . ?
K1 N1 C1 P1 -113.59(13) . . . . ?
C3 P1 C1 N1 109.2(8) . . . . ?
C3A P1 C1 N1 106.2(11) . . . . ?
C9 P1 C1 N1 -137.4(3) . . . . ?
C9A P1 C1 N1 -128.0(4) . . . . ?
S1 P1 C1 N1 -11.90(14) . . . . ?
C3 P1 C1 C2 -66.7(8) . . . . ?
C3A P1 C1 C2 -69.7(11) . . . . ?
C9 P1 C1 C2 46.7(4) . . . . ?
C9A P1 C1 C2 56.1(4) . . . . ?
S1 P1 C1 C2 172.21(16) . . . . ?
N2 N3 C2 C1 0.11(19) . . . . ?
N2 N3 C2 P2 -173.10(12) . . . . ?
N1 C1 C2 N3 -0.46(18) . . . . ?
P1 C1 C2 N3 175.74(14) . . . . ?
N1 C1 C2 P2 171.63(13) . . . . ?
P1 C1 C2 P2 -12.2(3) . . . . ?
C15 P2 C2 N3 100.94(15) . . . . ?
C21 P2 C2 N3 -13.0(5) . . . . ?
C21A P2 C2 N3 -5.6(6) . . . . ?
S2 P2 C2 N3 -133.55(13) . . . . ?
C15 P2 C2 C1 -70.37(18) . . . . ?
C21 P2 C2 C1 175.7(5) . . . . ?
C21A P2 C2 C1 -176.9(6) . . . . ?
S2 P2 C2 C1 55.13(18) . . . . ?
C1 P1 C3 C4 -36.5(18) . . . . ?
C9 P1 C3 C4 -153.6(15) . . . . ?
S1 P1 C3 C4 83.0(15) . . . . ?
C1 P1 C3 C8 149.0(15) . . . . ?
C9 P1 C3 C8 31.9(19) . . . . ?
S1 P1 C3 C8 -91.5(18) . . . . ?
C8 C3 C4 C5 -2(2) . . . . ?
P1 C3 C4 C5 -176.6(10) . . . . ?
C3 C4 C5 C6 2.6(16) . . . . ?
C4 C5 C6 C7 -3.6(16) . . . . ?
C5 C6 C7 C8 4.1(16) . . . . ?
C6 C7 C8 C3 -3.5(16) . . . . ?
C4 C3 C8 C7 2(2) . . . . ?
P1 C3 C8 C7 176.7(11) . . . . ?
C1 P1 C3A C8A 174(2) . . . . ?
C9A P1 C3A C8A 52(3) . . . . ?
S1 P1 C3A C8A -69(2) . . . . ?
C1 P1 C3A C4A -14(3) . . . . ?
C9A P1 C3A C4A -137(2) . . . . ?
S1 P1 C3A C4A 103(2) . . . . ?
C8A C3A C4A C5A 0(3) . . . . ?
P1 C3A C4A C5A -171.3(15) . . . . ?
C3A C4A C5A C6A -7(2) . . . . ?
C4A C5A C6A C7A 10(2) . . . . ?
C5A C6A C7A C8A -6(2) . . . . ?
C4A C3A C8A C7A 4(3) . . . . ?
P1 C3A C8A C7A 175.6(14) . . . . ?
C6A C7A C8A C3A -1(2) . . . . ?
C1 P1 C9 C14 78.5(10) . . . . ?
C3 P1 C9 C14 -165.6(10) . . . . ?
S1 P1 C9 C14 -44.0(11) . . . . ?
C1 P1 C9 C10 -106.3(11) . . . . ?
C3 P1 C9 C10 9.6(14) . . . . ?
S1 P1 C9 C10 131.2(10) . . . . ?
C14 C9 C10 C11 1.2(16) . . . . ?
P1 C9 C10 C11 -173.8(7) . . . . ?
C9 C10 C11 C12 -1.0(11) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C11 C12 C13 C14 2.4(11) . . . . ?
C10 C9 C14 C13 0.4(16) . . . . ?
P1 C9 C14 C13 175.7(7) . . . . ?
C12 C13 C14 C9 -2.1(12) . . . . ?
C1 P1 C9A C14A 88.0(12) . . . . ?
C3A P1 C9A C14A -152.8(13) . . . . ?
S1 P1 C9A C14A -29.8(13) . . . . ?
C1 P1 C9A C10A -88.3(13) . . . . ?
C3A P1 C9A C10A 30.9(18) . . . . ?
S1 P1 C9A C10A 153.8(12) . . . . ?
C14A C9A C10A C11A 2.0(18) . . . . ?
P1 C9A C10A C11A 178.5(8) . . . . ?
C9A C10A C11A C12A -2.8(13) . . . . ?
C10A C11A C12A C13A 1.9(12) . . . . ?
C11A C12A C13A C14A -0.1(12) . . . . ?
C12A C13A C14A C9A -0.7(14) . . . . ?
C10A C9A C14A C13A -0.3(18) . . . . ?
P1 C9A C14A C13A -176.8(8) . . . . ?
C2 P2 C15 C16 -20.7(9) . . . . ?
C21 P2 C15 C16 90.5(13) . . . . ?
S2 P2 C15 C16 -145.8(9) . . . . ?
C2 P2 C15 C20 159.4(7) . . . . ?
C21 P2 C15 C20 -89.4(12) . . . . ?
S2 P2 C15 C20 34.3(7) . . . . ?
C2 P2 C15 C20A 158.3(11) . . . . ?
C21A P2 C15 C20A -92.1(16) . . . . ?
S2 P2 C15 C20A 33.2(11) . . . . ?
C2 P2 C15 C16A -25.5(12) . . . . ?
C21A P2 C15 C16A 84.2(16) . . . . ?
S2 P2 C15 C16A -150.5(12) . . . . ?
C20 C15 C16 C17 2.5(17) . . . . ?
P2 C15 C16 C17 -177.4(7) . . . . ?
C15 C16 C17 C18 -0.4(16) . . . . ?
C16 C17 C18 C19 -0.3(13) . . . . ?
C17 C18 C19 C20 -1.0(12) . . . . ?
C18 C19 C20 C15 3.0(14) . . . . ?
C16 C15 C20 C19 -3.7(16) . . . . ?
P2 C15 C20 C19 176.2(7) . . . . ?
C20A C15 C16A C17A -3(2) . . . . ?
P2 C15 C16A C17A -179.6(13) . . . . ?
C15 C16A C17A C18A 2(3) . . . . ?
C16A C17A C18A C19A 1(2) . . . . ?
C17A C18A C19A C20A -1.7(18) . . . . ?
C16A C15 C20A C19A 2(2) . . . . ?
P2 C15 C20A C19A 178.2(10) . . . . ?
C18A C19A C20A C15 0(2) . . . . ?
C2 P2 C21 C26 77(2) . . . . ?
C15 P2 C21 C26 -33(2) . . . . ?
S2 P2 C21 C26 -159.9(19) . . . . ?
C2 P2 C21 C22 -110(2) . . . . ?
C15 P2 C21 C22 140.5(18) . . . . ?
S2 P2 C21 C22 14(2) . . . . ?
C26 C21 C22 C23 -3(3) . . . . ?
P2 C21 C22 C23 -176.6(15) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 1.2(15) . . . . ?
C23 C24 C25 C26 -2.9(18) . . . . ?
C22 C21 C26 C25 1(3) . . . . ?
P2 C21 C26 C25 174.9(18) . . . . ?
C24 C25 C26 C21 2(3) . . . . ?
C2 P2 C21A C26A 74(3) . . . . ?
C15 P2 C21A C26A -33(3) . . . . ?
S2 P2 C21A C26A -158(2) . . . . ?
C2 P2 C21A C22A -103(2) . . . . ?
C15 P2 C21A C22A 149(2) . . . . ?
S2 P2 C21A C22A 24(3) . . . . ?
C26A C21A C22A C23A 0(4) . . . . ?
P2 C21A C22A C23A 178.3(18) . . . . ?
C21A C22A C23A C24A 1(2) . . . . ?
C22A C23A C24A C25A -2.4(17) . . . . ?
C23A C24A C25A C26A 3(2) . . . . ?
C24A C25A C26A C21A -1(3) . . . . ?
C22A C21A C26A C25A 0(4) . . . . ?
P2 C21A C26A C25A -178(2) . . . . ?
N5 N4 C27 C28 0.38(19) . . . . ?
Co1 N4 C27 C28 -168.25(12) . . . . ?
K1 N4 C27 C28 54.8(2) . . . . ?
N5 N4 C27 P3 -179.18(12) . . . . ?
Co1 N4 C27 P3 12.2(2) . . . . ?
K1 N4 C27 P3 -124.72(12) . . . . ?
C35A P3 C27 N4 -133.6(8) . . . . ?
C29 P3 C27 N4 112.4(6) . . . . ?
C29A P3 C27 N4 108.8(11) . . . . ?
C35 P3 C27 N4 -128.2(4) . . . . ?
S3 P3 C27 N4 -8.55(15) . . . . ?
C35A P3 C27 C28 47.0(8) . . . . ?
C29 P3 C27 C28 -67.0(6) . . . . ?
C29A P3 C27 C28 -70.6(11) . . . . ?
C35 P3 C27 C28 52.5(4) . . . . ?
S3 P3 C27 C28 172.06(18) . . . . ?
N5 N6 C28 C27 0.1(2) . . . . ?
N5 N6 C28 P4 -175.96(13) . . . . ?
N4 C27 C28 N6 -0.3(2) . . . . ?
P3 C27 C28 N6 179.12(15) . . . . ?
N4 C27 C28 P4 174.95(15) . . . . ?
P3 C27 C28 P4 -5.6(3) . . . . ?
C41 P4 C28 N6 103.9(9) . . . . ?
C41A P4 C28 N6 100.1(11) . . . . ?
C47A P4 C28 N6 -10.5(4) . . . . ?
C47 P4 C28 N6 -5.3(3) . . . . ?
S4 P4 C28 N6 -132.13(13) . . . . ?
C41 P4 C28 C27 -71.0(9) . . . . ?
C41A P4 C28 C27 -74.8(11) . . . . ?
C47A P4 C28 C27 174.7(4) . . . . ?
C47 P4 C28 C27 179.8(3) . . . . ?
S4 P4 C28 C27 53.0(2) . . . . ?
C27 P3 C29 C30 -35.6(12) . . . . ?
C35 P3 C29 C30 -155.3(12) . . . . ?
S3 P3 C29 C30 84.0(11) . . . . ?
C27 P3 C29 C34 149.7(10) . . . . ?
C35 P3 C29 C34 30.0(15) . . . . ?
S3 P3 C29 C34 -90.7(12) . . . . ?
C34 C29 C30 C31 -0.5(17) . . . . ?
P3 C29 C30 C31 -175.3(7) . . . . ?
C29 C30 C31 C32 -3.6(11) . . . . ?
C30 C31 C32 C33 6.3(11) . . . . ?
C31 C32 C33 C34 -4.7(10) . . . . ?
C32 C33 C34 C29 0.4(11) . . . . ?
C30 C29 C34 C33 2.2(17) . . . . ?
P3 C29 C34 C33 176.7(8) . . . . ?
C27 P3 C29A C30A -18(3) . . . . ?
C35A P3 C29A C30A -136(3) . . . . ?
S3 P3 C29A C30A 98(2) . . . . ?
C27 P3 C29A C34A 171(2) . . . . ?
C35A P3 C29A C34A 54(3) . . . . ?
S3 P3 C29A C34A -73(2) . . . . ?
C34A C29A C30A C31A -5(3) . . . . ?
P3 C29A C30A C31A -175.3(16) . . . . ?
C29A C30A C31A C32A 9(3) . . . . ?
C30A C31A C32A C33A -11(2) . . . . ?
C31A C32A C33A C34A 10(2) . . . . ?
C32A C33A C34A C29A -7(2) . . . . ?
C30A C29A C34A C33A 4(3) . . . . ?
P3 C29A C34A C33A 174.7(14) . . . . ?
C27 P3 C35 C36 -90.7(19) . . . . ?
C29 P3 C35 C36 29(2) . . . . ?
S3 P3 C35 C36 150.5(16) . . . . ?
C27 P3 C35 C40 88.7(16) . . . . ?
C29 P3 C35 C40 -151.2(15) . . . . ?
S3 P3 C35 C40 -30.0(19) . . . . ?
C40 C35 C36 C37 2(2) . . . . ?
P3 C35 C36 C37 -178.2(12) . . . . ?
C35 C36 C37 C38 -1.6(15) . . . . ?
C36 C37 C38 C39 -1.5(10) . . . . ?
C37 C38 C39 C40 3.8(10) . . . . ?
C38 C39 C40 C35 -3.1(15) . . . . ?
C36 C35 C40 C39 0(2) . . . . ?
P3 C35 C40 C39 -179.5(10) . . . . ?
C27 P3 C35A C40A 75(3) . . . . ?
C29A P3 C35A C40A -171(3) . . . . ?
S3 P3 C35A C40A -47(4) . . . . ?
C27 P3 C35A C36A -107(3) . . . . ?
C29A P3 C35A C36A 8(4) . . . . ?
S3 P3 C35A C36A 132(3) . . . . ?
C40A C35A C36A C37A 5(6) . . . . ?
P3 C35A C36A C37A -173(2) . . . . ?
C35A C36A C37A C38A -3(3) . . . . ?
C36A C37A C38A C39A 3(2) . . . . ?
C37A C38A C39A C40A -4(2) . . . . ?
C36A C35A C40A C39A -6(5) . . . . ?
P3 C35A C40A C39A 172(2) . . . . ?
C38A C39A C40A C35A 5(3) . . . . ?
C28 P4 C41 C46 -24(2) . . . . ?
C47 P4 C41 C46 86(2) . . . . ?
S4 P4 C41 C46 -149.6(17) . . . . ?
C28 P4 C41 C42 161.7(16) . . . . ?
C47 P4 C41 C42 -88.2(18) . . . . ?
S4 P4 C41 C42 36(2) . . . . ?
C46 C41 C42 C43 3(3) . . . . ?
P4 C41 C42 C43 177.6(12) . . . . ?
C41 C42 C43 C44 -1.4(17) . . . . ?
C42 C43 C44 C45 -2.8(12) . . . . ?
C43 C44 C45 C46 5.2(14) . . . . ?
C42 C41 C46 C45 -1(3) . . . . ?
P4 C41 C46 C45 -174.9(15) . . . . ?
C44 C45 C46 C41 -3(2) . . . . ?
C28 P4 C41A C46A -27(3) . . . . ?
C47A P4 C41A C46A 83(3) . . . . ?
S4 P4 C41A C46A -153(2) . . . . ?
C28 P4 C41A C42A 149(2) . . . . ?
C47A P4 C41A C42A -101(3) . . . . ?
S4 P4 C41A C42A 24(3) . . . . ?
C46A C41A C42A C43A -6(4) . . . . ?
P4 C41A C42A C43A 178.0(16) . . . . ?
C41A C42A C43A C44A 5(2) . . . . ?
C42A C43A C44A C45A -0.7(15) . . . . ?
C43A C44A C45A C46A -2.2(18) . . . . ?
C42A C41A C46A C45A 3(4) . . . . ?
P4 C41A C46A C45A 179.1(19) . . . . ?
C44A C45A C46A C41A 1(3) . . . . ?
C28 P4 C47 C48 -121.5(9) . . . . ?
C41 P4 C47 C48 127.9(9) . . . . ?
S4 P4 C47 C48 5.3(10) . . . . ?
C28 P4 C47 C52 63.6(10) . . . . ?
C41 P4 C47 C52 -47.0(11) . . . . ?
S4 P4 C47 C52 -169.6(8) . . . . ?
C52 C47 C48 C49 -0.7(14) . . . . ?
P4 C47 C48 C49 -175.8(6) . . . . ?
C47 C48 C49 C50 -1.3(12) . . . . ?
C48 C49 C50 C51 2.3(12) . . . . ?
C49 C50 C51 C52 -1.3(11) . . . . ?
C50 C51 C52 C47 -0.6(10) . . . . ?
C48 C47 C52 C51 1.6(14) . . . . ?
P4 C47 C52 C51 176.5(6) . . . . ?
C28 P4 C47A C52A 98.3(17) . . . . ?
C41A P4 C47A C52A -9.0(19) . . . . ?
S4 P4 C47A C52A -137.4(15) . . . . ?
C28 P4 C47A C48A -82.3(17) . . . . ?
C41A P4 C47A C48A 170.3(15) . . . . ?
S4 P4 C47A C48A 41.9(19) . . . . ?
C52A C47A C48A C49A 1(2) . . . . ?
P4 C47A C48A C49A -178.3(10) . . . . ?
C47A C48A C49A C50A 3.1(18) . . . . ?
C48A C49A C50A C51A -7.1(17) . . . . ?
C49A C50A C51A C52A 7.2(18) . . . . ?
C48A C47A C52A C51A -1(2) . . . . ?
P4 C47A C52A C51A 178.4(11) . . . . ?
C50A C51A C52A C47A -3.3(19) . . . . ?
N8 N7 C53 C54 0.54(18) . . . . ?
Co1 N7 C53 C54 -151.28(12) . . . . ?
K1 N7 C53 C54 67.86(19) . . . . ?
N8 N7 C53 P5 -177.00(11) . . . . ?
Co1 N7 C53 P5 31.19(17) . . . . ?
K1 N7 C53 P5 -109.68(14) . . . . ?
C61 P5 C53 N7 -147.5(6) . . . . ?
C61A P5 C53 N7 -143.9(7) . . . . ?
C55 P5 C53 N7 95.43(14) . . . . ?
S5 P5 C53 N7 -26.59(14) . . . . ?
C61 P5 C53 C54 36.0(6) . . . . ?
C61A P5 C53 C54 39.6(7) . . . . ?
C55 P5 C53 C54 -81.0(2) . . . . ?
S5 P5 C53 C54 156.98(18) . . . . ?
N8 N9 C54 C53 0.3(2) . . . . ?
N8 N9 C54 P6 -172.79(12) . . . . ?
N7 C53 C54 N9 -0.52(19) . . . . ?
P5 C53 C54 N9 176.10(15) . . . . ?
N7 C53 C54 P6 170.76(15) . . . . ?
P5 C53 C54 P6 -12.6(3) . . . . ?
C73 P6 C54 N9 -20.89(17) . . . . ?
C67A P6 C54 N9 92.8(12) . . . . ?
C67 P6 C54 N9 89.6(9) . . . . ?
S6 P6 C54 N9 -144.93(13) . . . . ?
C73 P6 C54 C53 168.46(19) . . . . ?
C67A P6 C54 C53 -77.9(12) . . . . ?
C67 P6 C54 C53 -81.1(9) . . . . ?
S6 P6 C54 C53 44.4(2) . . . . ?
C53 P5 C55 C56 -133.2(7) . . . . ?
C61 P5 C55 C56 108.3(10) . . . . ?
S5 P5 C55 C56 -13.2(7) . . . . ?
C53 P5 C55 C60 65.5(6) . . . . ?
C61 P5 C55 C60 -53.0(10) . . . . ?
S5 P5 C55 C60 -174.5(6) . . . . ?
C53 P5 C55 C56A -116.3(6) . . . . ?
C61A P5 C55 C56A 127.1(11) . . . . ?
S5 P5 C55 C56A 3.7(6) . . . . ?
C53 P5 C55 C60A 41.8(6) . . . . ?
C61A P5 C55 C60A -74.9(11) . . . . ?
S5 P5 C55 C60A 161.8(6) . . . . ?
C60 C55 C56 C57 -18.8(13) . . . . ?
P5 C55 C56 C57 179.5(6) . . . . ?
C55 C56 C57 C58 5.3(14) . . . . ?
C56 C57 C58 C59 7.4(16) . . . . ?
C57 C58 C59 C60 -6.2(15) . . . . ?
C58 C59 C60 C55 -7.8(12) . . . . ?
C56 C55 C60 C59 20.4(12) . . . . ?
P5 C55 C60 C59 -177.9(5) . . . . ?
C60A C55 C56A C57A 17.5(12) . . . . ?
P5 C55 C56A C57A 177.0(6) . . . . ?
C55 C56A C57A C58A -3.3(13) . . . . ?
C56A C57A C58A C59A -10.2(14) . . . . ?
C57A C58A C59A C60A 8.8(13) . . . . ?
C56A C55 C60A C59A -18.8(12) . . . . ?
P5 C55 C60A C59A -177.2(5) . . . . ?
C58A C59A C60A C55 6.1(11) . . . . ?
C53 P5 C61 C66 51.2(19) . . . . ?
C55 P5 C61 C66 167.7(15) . . . . ?
S5 P5 C61 C66 -69.3(18) . . . . ?
C53 P5 C61 C62 -142.2(14) . . . . ?
C55 P5 C61 C62 -25.7(18) . . . . ?
S5 P5 C61 C62 97.3(15) . . . . ?
C66 C61 C62 C63 -5(2) . . . . ?
P5 C61 C62 C63 -171.9(10) . . . . ?
C61 C62 C63 C64 -0.2(14) . . . . ?
C62 C63 C64 C65 3.7(14) . . . . ?
C63 C64 C65 C66 -1(2) . . . . ?
C62 C61 C66 C65 8(3) . . . . ?
P5 C61 C66 C65 174.6(15) . . . . ?
C64 C65 C66 C61 -4(3) . . . . ?
C53 P5 C61A C66A 58(2) . . . . ?
C55 P5 C61A C66A 174.7(18) . . . . ?
S5 P5 C61A C66A -60(2) . . . . ?
C53 P5 C61A C62A -117.0(19) . . . . ?
C55 P5 C61A C62A 0(2) . . . . ?
S5 P5 C61A C62A 125.4(19) . . . . ?
C66A C61A C62A C63A 10(3) . . . . ?
P5 C61A C62A C63A -175.7(13) . . . . ?
C61A C62A C63A C64A -9.5(19) . . . . ?
C62A C63A C64A C65A 5.7(18) . . . . ?
C63A C64A C65A C66A -2(2) . . . . ?
C64A C65A C66A C61A 2(3) . . . . ?
C62A C61A C66A C65A -6(4) . . . . ?
P5 C61A C66A C65A 179.0(18) . . . . ?
C54 P6 C67 C72 -25(2) . . . . ?
C73 P6 C67 C72 85(2) . . . . ?
S6 P6 C67 C72 -151.9(17) . . . . ?
C54 P6 C67 C68 154.6(19) . . . . ?
C73 P6 C67 C68 -96(2) . . . . ?
S6 P6 C67 C68 27(2) . . . . ?
C72 C67 C68 C69 1(3) . . . . ?
P6 C67 C68 C69 -178.3(15) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C71 -1.3(15) . . . . ?
C69 C70 C71 C72 0.4(14) . . . . ?
C70 C71 C72 C67 1(2) . . . . ?
C68 C67 C72 C71 -2(3) . . . . ?
P6 C67 C72 C71 177.3(15) . . . . ?
C54 P6 C67A C72A -23(3) . . . . ?
C73 P6 C67A C72A 88(3) . . . . ?
S6 P6 C67A C72A -150(2) . . . . ?
C54 P6 C67A C68A 155(2) . . . . ?
C73 P6 C67A C68A -94(3) . . . . ?
S6 P6 C67A C68A 28(3) . . . . ?
C72A C67A C68A C69A -2(4) . . . . ?
P6 C67A C68A C69A 179.9(19) . . . . ?
C67A C68A C69A C70A 1(3) . . . . ?
C68A C69A C70A C71A 1(2) . . . . ?
C69A C70A C71A C72A -1.1(19) . . . . ?
C68A C67A C72A C71A 2(4) . . . . ?
P6 C67A C72A C71A 180(2) . . . . ?
C70A C71A C72A C67A 0(3) . . . . ?
C54 P6 C73 C78 84.0(4) . . . . ?
C67 P6 C73 C78 -24.2(6) . . . . ?
S6 P6 C73 C78 -149.0(4) . . . . ?
C54 P6 C73 C74A -107.8(12) . . . . ?
C67A P6 C73 C74A 140.2(14) . . . . ?
S6 P6 C73 C74A 19.1(12) . . . . ?
C54 P6 C73 C74 -102.2(4) . . . . ?
C67 P6 C73 C74 149.6(6) . . . . ?
S6 P6 C73 C74 24.8(4) . . . . ?
C54 P6 C73 C78A 66.1(9) . . . . ?
C67A P6 C73 C78A -45.9(11) . . . . ?
S6 P6 C73 C78A -166.9(9) . . . . ?
C78 C73 C74 C75 -3.9(8) . . . . ?
P6 C73 C74 C75 -177.9(4) . . . . ?
C73 C74 C75 C76 1.6(9) . . . . ?
C74 C75 C76 C77 1.5(8) . . . . ?
C75 C76 C77 C78 -2.4(8) . . . . ?
C74 C73 C78 C77 2.9(7) . . . . ?
P6 C73 C78 C77 176.3(3) . . . . ?
C76 C77 C78 C73 0.2(7) . . . . ?
C78A C73 C74A C75A 6(2) . . . . ?
P6 C73 C74A C75A 179.7(12) . . . . ?
C73 C74A C75A C76A 1(3) . . . . ?
C74A C75A C76A C77A -10(3) . . . . ?
C75A C76A C77A C78A 12(3) . . . . ?
C74A C73 C78A C77A -3(2) . . . . ?
P6 C73 C78A C77A -178.3(12) . . . . ?
C76A C77A C78A C73 -5(2) . . . . ?
C82 O1 C79 C80 31.0(5) . . . . ?
K1 O1 C79 C80 -128.9(3) . . . . ?
K1 O1 C79 C80 172.1(2) 2_666 . . . ?
C82 O1 C79 K1 159.9(2) . . . . ?
K1 O1 C79 K1 -59.0(4) 2_666 . . . ?
O1 C79 C80 C81 -13.5(5) . . . . ?
K1 C79 C80 C81 -78.9(5) . . . . ?
C79 C80 C81 C82 -8.8(5) . . . . ?
C79 O1 C82 C81 -35.9(5) . . . . ?
K1 O1 C82 C81 98.0(5) . . . . ?
K1 O1 C82 C81 164.1(3) 2_666 . . . ?
C80 C81 C82 O1 28.1(5) . . . . ?
C86 O2 C83 C84 34.0(9) . . . . ?
K1 O2 C83 C84 -83.3(6) . . . . ?
K1 O2 C83 C84 -174.6(6) 2_666 . . . ?
O2 C83 C84 C85 -10.4(9) . . . . ?
C83 C84 C85 C86 -15.7(8) . . . . ?
C83 O2 C86 C85 -45.3(8) . . . . ?
K1 O2 C86 C85 79.0(6) . . . . ?
K1 O2 C86 C85 165.3(7) 2_666 . . . ?
C83 O2 C86 K1 -124.3(7) . . . . ?
K1 O2 C86 K1 86.3(7) 2_666 . . . ?
C84 C85 C86 O2 36.5(8) . . . . ?
C84 C85 C86 K1 85.3(6) . . . . ?
C86A O2A C83A C84A 28.2(17) . . . . ?
K1 O2A C83A C84A -95.5(10) . . . . ?
K1 O2A C83A C84A 176.3(14) 2_666 . . . ?
C86A O2A C83A K1 123.7(16) . . . . ?
K1 O2A C83A K1 -88.2(14) 2_666 . . . ?
O2A C83A C84A C85A -10.5(16) . . . . ?
K1 C83A C84A C85A -59.7(13) . . . . ?
C83A C84A C85A C86A -9.9(16) . . . . ?
C83A O2A C86A C85A -35.8(18) . . . . ?
K1 O2A C86A C85A 86.2(13) . . . . ?
K1 O2A C86A C85A 169.5(12) 2_666 . . . ?
C84A C85A C86A O2A 27.3(16) . . . . ?
C90 O3 C87 C88 -7.5(10) . . . . ?
O3 C87 C88 C89 -5.6(11) . . . . ?
C87 C88 C89 C90 15.6(11) . . . . ?
C87 O3 C90 C89 17.8(10) . . . . ?
C88 C89 C90 O3 -20.3(10) . . . . ?
C90A O3A C87A C88A -9.6(15) . . . . ?
O3A C87A C88A C89A -10.7(16) . . . . ?
C87A C88A C89A C90A 25.4(15) . . . . ?
C87A O3A C90A C89A 26.5(14) . . . . ?
C88A C89A C90A O3A -31.6(14) . . . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.050

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
####################################################################### 
# 
# 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_Comp8
_database_code_depnum_ccdc_archive 'CCDC 1892077'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H75 Cu N9 Ni P7 S6, 2.632(C4 H8 O), 2.369(C H2 Cl2) '
_chemical_formula_sum            'C108.90 H100.79 Cl4.74 Cu N9 Ni O2.63 P7 S6'
_chemical_formula_weight         2277.08

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   16.0347(5)
_cell_length_b                   17.7231(6)
_cell_length_c                   19.7522(6)
_cell_angle_alpha                81.0699(6)
_cell_angle_beta                 78.5117(6)
_cell_angle_gamma                81.7524(6)
_cell_volume                     5397.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.41

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2354
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99525
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24639
_reflns_number_gt                19850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+6.8265P] 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         24639
_refine_ls_number_parameters     2213
_refine_ls_number_restraints     6113
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.21240(2) 0.71851(2) 0.36258(2) 0.01362(6) Uani 1 1 d . . . . .
Ni1 Ni 0.37473(2) 0.83425(2) 0.28171(2) 0.01265(6) Uani 1 1 d . . . . .
C97 C 0.3718(3) 1.0474(4) -0.1478(5) 0.0533(13) Uani 0.854(2) 1 d D . P A 1
H97A H 0.425830 1.047566 -0.130872 0.064 Uiso 0.854(2) 1 calc R U P A 1
H97B H 0.364579 1.093961 -0.182024 0.064 Uiso 0.854(2) 1 calc R U P A 1
Cl1 Cl 0.28555(6) 1.04992(6) -0.07760(7) 0.0471(3) Uani 0.854(2) 1 d D . P A 1
Cl2 Cl 0.37801(16) 0.96458(12) -0.18900(13) 0.0589(5) Uani 0.854(2) 1 d D . P A
1
C97A C 0.3908(15) 1.034(3) -0.150(4) 0.0533(13) Uani 0.146(2) 1 d D . P A 2
H97C H 0.424224 1.023050 -0.112167 0.064 Uiso 0.146(2) 1 calc R U P A 2
H97D H 0.413283 1.077201 -0.183628 0.064 Uiso 0.146(2) 1 calc R U P A 2
Cl1A Cl 0.2821(4) 1.0587(4) -0.1164(4) 0.0471(3) Uani 0.146(2) 1 d D . P A 2
Cl2A Cl 0.4016(12) 0.9518(9) -0.1931(9) 0.0589(5) Uani 0.146(2) 1 d D . P A 2
C98 C 0.2634(4) 0.3474(5) 0.1593(3) 0.0541(13) Uani 0.854(2) 1 d D U P A 1
H98A H 0.302419 0.352509 0.190960 0.065 Uiso 0.854(2) 1 calc R U P A 1
H98B H 0.247908 0.399192 0.135066 0.065 Uiso 0.854(2) 1 calc R U P A 1
Cl3 Cl 0.17142(19) 0.31242(13) 0.20819(14) 0.0665(6) Uani 0.854(2) 1 d D U P A
1
Cl4 Cl 0.31724(8) 0.28748(6) 0.09744(5) 0.0538(3) Uani 0.854(2) 1 d D U P A 1
C98A C 0.266(2) 0.339(4) 0.1724(10) 0.060(2) Uani 0.146(2) 1 d D U P A 2
H98C H 0.309690 0.298184 0.188408 0.072 Uiso 0.146(2) 1 calc R U P A 2
H98D H 0.283245 0.389318 0.175054 0.072 Uiso 0.146(2) 1 calc R U P A 2
Cl3A Cl 0.1675(11) 0.3280(9) 0.2252(8) 0.066(3) Uani 0.146(2) 1 d D U P A 2
Cl4A Cl 0.2590(6) 0.3315(5) 0.0868(4) 0.085(2) Uani 0.146(2) 1 d D U P A 2
S1 S 0.43154(4) 0.92588(3) 0.33617(3) 0.01895(12) Uani 1 1 d . . . . .
S2 S 0.53343(4) 0.69934(3) 0.57892(3) 0.02033(12) Uani 1 1 d . . . . .
S3 S 0.37090(4) 0.93496(3) 0.17917(3) 0.01784(12) Uani 1 1 d . . . . .
S4 S 0.03370(4) 1.11276(4) 0.28447(4) 0.02782(14) Uani 1 1 d . . . . .
S5 S 0.52284(4) 0.77776(3) 0.22895(3) 0.01820(12) Uani 1 1 d . . . . .
S6 S 0.39871(4) 0.62895(4) 0.01805(3) 0.02540(14) Uani 1 1 d . . . . .
P1 P 0.48104(4) 0.85099(3) 0.40758(3) 0.01371(11) Uani 1 1 d D . . . .
P2 P 0.41946(4) 0.68515(3) 0.56671(3) 0.01486(11) Uani 1 1 d D . . . .
P3 P 0.26957(4) 1.00238(3) 0.22044(3) 0.01587(12) Uani 1 1 d D . . . .
P4 P 0.02179(4) 1.00341(3) 0.30670(3) 0.01808(12) Uani 1 1 d D . . . .
P5 P 0.48835(4) 0.73221(3) 0.15413(3) 0.01564(12) Uani 1 1 d D . . . .
P6 P 0.33817(4) 0.59577(3) 0.11111(3) 0.01633(12) Uani 1 1 d D . . . .
P7 P 0.12072(4) 0.63959(3) 0.41294(3) 0.01470(11) Uani 1 1 d . . . . .
N1 N 0.37781(11) 0.76264(10) 0.37371(10) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.32898(12) 0.70558(10) 0.39647(10) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.34040(12) 0.67345(11) 0.46028(10) 0.0160(4) Uani 1 1 d . . . . .
N4 N 0.24788(12) 0.87720(10) 0.31432(9) 0.0134(4) Uani 1 1 d . . . . .
N5 N 0.19095(12) 0.83743(10) 0.35935(10) 0.0150(4) Uani 1 1 d . . . . .
N6 N 0.11250(12) 0.87605(11) 0.36340(10) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.33467(11) 0.75252(10) 0.23607(9) 0.0137(4) Uani 1 1 d . . . . .
N8 N 0.25805(12) 0.72720(11) 0.25612(10) 0.0154(4) Uani 1 1 d . . . . .
N9 N 0.24915(12) 0.67519(11) 0.21657(10) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.42214(14) 0.76840(12) 0.42372(11) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.39831(14) 0.71103(12) 0.47902(12) 0.0147(4) Uani 1 1 d . . . . .
C3 C 0.5943(6) 0.8230(15) 0.3798(17) 0.0159(17) Uani 0.570(13) 1 d D U P B 1
C4 C 0.6432(7) 0.8748(7) 0.3336(6) 0.028(2) Uani 0.570(13) 1 d D U P B 1
H4 H 0.616657 0.923079 0.315519 0.033 Uiso 0.570(13) 1 calc R U P B 1
C5 C 0.7312(7) 0.8552(7) 0.3141(6) 0.033(2) Uani 0.570(13) 1 d D U P B 1
H5 H 0.764922 0.890331 0.282995 0.040 Uiso 0.570(13) 1 calc R U P B 1
C6 C 0.7693(8) 0.7843(8) 0.3403(9) 0.0251(17) Uani 0.570(13) 1 d D U P B 1
H6 H 0.829063 0.770262 0.326340 0.030 Uiso 0.570(13) 1 calc R U P B 1
C7 C 0.7202(7) 0.7341(6) 0.3867(8) 0.0245(19) Uani 0.570(13) 1 d D U P B 1
H7 H 0.746969 0.686379 0.405826 0.029 Uiso 0.570(13) 1 calc R U P B 1
C8 C 0.6327(7) 0.7524(7) 0.4058(7) 0.0187(19) Uani 0.570(13) 1 d D U P B 1
H8 H 0.599158 0.716719 0.436411 0.022 Uiso 0.570(13) 1 calc R U P B 1
C3A C 0.5941(9) 0.823(2) 0.379(2) 0.017(2) Uani 0.430(13) 1 d D U P B 2
C4A C 0.6359(9) 0.8690(9) 0.3212(7) 0.0189(18) Uani 0.430(13) 1 d D U P B 2
H4A H 0.603810 0.910465 0.297671 0.023 Uiso 0.430(13) 1 calc R U P B 2
C5A C 0.7236(9) 0.8545(9) 0.2982(6) 0.0228(19) Uani 0.430(13) 1 d D U P B 2
H5A H 0.751053 0.885554 0.258808 0.027 Uiso 0.430(13) 1 calc R U P B 2
C6A C 0.7705(11) 0.7951(11) 0.3327(12) 0.026(2) Uani 0.430(13) 1 d D U P B 2
H6A H 0.830937 0.786585 0.318520 0.031 Uiso 0.430(13) 1 calc R U P B 2
C7A C 0.7297(9) 0.7475(8) 0.3884(11) 0.023(2) Uani 0.430(13) 1 d D U P B 2
H7A H 0.761669 0.704932 0.410690 0.027 Uiso 0.430(13) 1 calc R U P B 2
C8A C 0.6424(9) 0.7623(9) 0.4113(10) 0.019(2) Uani 0.430(13) 1 d D U P B 2
H8A H 0.614967 0.730224 0.449960 0.023 Uiso 0.430(13) 1 calc R U P B 2
C9 C 0.4722(8) 0.8861(14) 0.4896(7) 0.0162(16) Uani 0.570(13) 1 d D U P B 1
C10 C 0.5444(6) 0.8944(9) 0.5159(5) 0.0157(15) Uani 0.570(13) 1 d D U P B 1
H10 H 0.600211 0.882171 0.490278 0.019 Uiso 0.570(13) 1 calc R U P B 1
C11 C 0.5335(6) 0.9206(6) 0.5798(5) 0.0212(15) Uani 0.570(13) 1 d D U P B 1
H11 H 0.582142 0.926780 0.598102 0.025 Uiso 0.570(13) 1 calc R U P B 1
C12 C 0.4521(6) 0.9378(5) 0.6172(5) 0.0244(15) Uani 0.570(13) 1 d D U P B 1
H12 H 0.445638 0.954269 0.661663 0.029 Uiso 0.570(13) 1 calc R U P B 1
C13 C 0.3799(6) 0.9313(6) 0.5908(5) 0.0287(17) Uani 0.570(13) 1 d D U P B 1
H13 H 0.324323 0.944685 0.616316 0.034 Uiso 0.570(13) 1 calc R U P B 1
C14 C 0.3899(7) 0.9050(7) 0.5268(5) 0.0234(17) Uani 0.570(13) 1 d D U P B 1
H14 H 0.340944 0.899810 0.508302 0.028 Uiso 0.570(13) 1 calc R U P B 1
C9A C 0.4608(11) 0.8889(19) 0.4894(10) 0.0167(19) Uani 0.430(13) 1 d D U P B 2
C10A C 0.5266(9) 0.8954(13) 0.5240(8) 0.020(2) Uani 0.430(13) 1 d D U P B 2
H10A H 0.584437 0.880134 0.504320 0.024 Uiso 0.430(13) 1 calc R U P B 2
C11A C 0.5071(8) 0.9243(8) 0.5879(6) 0.0207(19) Uani 0.430(13) 1 d D U P B 2
H11A H 0.551268 0.929237 0.612066 0.025 Uiso 0.430(13) 1 calc R U P B 2
C12A C 0.4226(8) 0.9455(7) 0.6152(6) 0.026(2) Uani 0.430(13) 1 d D U P B 2
H12A H 0.408731 0.962871 0.659690 0.031 Uiso 0.430(13) 1 calc R U P B 2
C13A C 0.3573(8) 0.9424(7) 0.5798(6) 0.0259(19) Uani 0.430(13) 1 d D U P B 2
H13A H 0.299789 0.959233 0.599167 0.031 Uiso 0.430(13) 1 calc R U P B 2
C14A C 0.3761(9) 0.9146(9) 0.5159(7) 0.0215(19) Uani 0.430(13) 1 d D U P B 2
H14A H 0.331904 0.913011 0.490697 0.026 Uiso 0.430(13) 1 calc R U P B 2
C15 C 0.3344(7) 0.7453(6) 0.6160(6) 0.0188(16) Uani 0.570(13) 1 d D U P B 1
C16 C 0.3517(7) 0.7672(5) 0.6761(6) 0.0244(16) Uani 0.570(13) 1 d D U P B 1
H16 H 0.406512 0.752555 0.688631 0.029 Uiso 0.570(13) 1 calc R U P B 1
C17 C 0.2878(6) 0.8109(5) 0.7180(4) 0.0292(14) Uani 0.570(13) 1 d D U P B 1
H17 H 0.298694 0.825825 0.759298 0.035 Uiso 0.570(13) 1 calc R U P B 1
C18 C 0.2087(5) 0.8319(5) 0.6983(4) 0.0319(14) Uani 0.570(13) 1 d D U P B 1
H18 H 0.164996 0.861156 0.726624 0.038 Uiso 0.570(13) 1 calc R U P B 1
C19 C 0.1919(7) 0.8112(5) 0.6382(5) 0.0290(15) Uani 0.570(13) 1 d D U P B 1
H19 H 0.137393 0.826548 0.625323 0.035 Uiso 0.570(13) 1 calc R U P B 1
C20 C 0.2550(8) 0.7679(7) 0.5965(6) 0.0231(16) Uani 0.570(13) 1 d D U P B 1
H20 H 0.243931 0.753774 0.554949 0.028 Uiso 0.570(13) 1 calc R U P B 1
C15A C 0.3330(9) 0.7339(8) 0.6248(7) 0.018(2) Uani 0.430(13) 1 d D U P B 2
C16A C 0.3481(10) 0.7506(7) 0.6875(7) 0.025(2) Uani 0.430(13) 1 d D U P B 2
H16A H 0.402975 0.736344 0.700077 0.030 Uiso 0.430(13) 1 calc R U P B 2
C17A C 0.2823(8) 0.7885(6) 0.7317(6) 0.036(2) Uani 0.430(13) 1 d D U P B 2
H17A H 0.292346 0.800015 0.774598 0.043 Uiso 0.430(13) 1 calc R U P B 2
C18A C 0.2030(8) 0.8092(7) 0.7138(6) 0.040(2) Uani 0.430(13) 1 d D U P B 2
H18A H 0.158558 0.835118 0.744285 0.048 Uiso 0.430(13) 1 calc R U P B 2
C19A C 0.1875(9) 0.7927(7) 0.6517(6) 0.033(2) Uani 0.430(13) 1 d D U P B 2
H19A H 0.132435 0.807210 0.639571 0.040 Uiso 0.430(13) 1 calc R U P B 2
C20A C 0.2525(11) 0.7549(9) 0.6068(8) 0.024(2) Uani 0.430(13) 1 d D U P B 2
H20A H 0.241904 0.743431 0.564010 0.028 Uiso 0.430(13) 1 calc R U P B 2
C21 C 0.4027(9) 0.5840(4) 0.5918(17) 0.0179(18) Uani 0.570(13) 1 d D U P B 1
C22 C 0.4742(7) 0.5289(6) 0.5883(9) 0.0212(18) Uani 0.570(13) 1 d D U P B 1
H22 H 0.529849 0.543986 0.571193 0.025 Uiso 0.570(13) 1 calc R U P B 1
C23 C 0.4637(6) 0.4515(5) 0.6099(6) 0.0268(16) Uani 0.570(13) 1 d D U P B 1
H23 H 0.512267 0.413727 0.606030 0.032 Uiso 0.570(13) 1 calc R U P B 1
C24 C 0.3830(6) 0.4295(5) 0.6371(6) 0.0270(16) Uani 0.570(13) 1 d D U P B 1
H24 H 0.376702 0.376801 0.652690 0.032 Uiso 0.570(13) 1 calc R U P B 1
C25 C 0.3117(6) 0.4836(5) 0.6416(6) 0.0283(17) Uani 0.570(13) 1 d D U P B 1
H25 H 0.256377 0.468502 0.660240 0.034 Uiso 0.570(13) 1 calc R U P B 1
C26 C 0.3218(8) 0.5604(5) 0.6185(9) 0.0256(17) Uani 0.570(13) 1 d D U P B 1
H26 H 0.272709 0.597591 0.620869 0.031 Uiso 0.570(13) 1 calc R U P B 1
C21A C 0.3913(12) 0.5873(5) 0.591(2) 0.018(2) Uani 0.430(13) 1 d D U P B 2
C22A C 0.4562(9) 0.5266(9) 0.5852(13) 0.022(2) Uani 0.430(13) 1 d D U P B 2
H22A H 0.513254 0.535838 0.564693 0.026 Uiso 0.430(13) 1 calc R U P B 2
C23A C 0.4368(7) 0.4512(7) 0.6098(8) 0.0248(19) Uani 0.430(13) 1 d D U P B 2
H23A H 0.480571 0.408988 0.606253 0.030 Uiso 0.430(13) 1 calc R U P B 2
C24A C 0.3539(7) 0.4393(7) 0.6392(7) 0.0240(19) Uani 0.430(13) 1 d D U P B 2
H24A H 0.340335 0.388480 0.656004 0.029 Uiso 0.430(13) 1 calc R U P B 2
C25A C 0.2898(8) 0.5003(7) 0.6446(9) 0.0271(19) Uani 0.430(13) 1 d D U P B 2
H25A H 0.233179 0.490949 0.666354 0.033 Uiso 0.430(13) 1 calc R U P B 2
C26A C 0.3069(9) 0.5747(7) 0.6189(12) 0.0201(19) Uani 0.430(13) 1 d D U P B 2
H26A H 0.262206 0.616191 0.620142 0.024 Uiso 0.430(13) 1 calc R U P B 2
C27 C 0.20546(14) 0.94339(12) 0.28779(11) 0.0139(4) Uani 1 1 d . . . . .
C28 C 0.11913(14) 0.94240(13) 0.31949(11) 0.0154(4) Uani 1 1 d . . . . .
C29 C 0.2991(8) 1.0793(4) 0.2580(6) 0.0195(14) Uani 0.603(12) 1 d D U P C 1
C30 C 0.3797(6) 1.1047(5) 0.2332(5) 0.0240(15) Uani 0.603(12) 1 d D U P C 1
H30 H 0.418935 1.080187 0.198229 0.029 Uiso 0.603(12) 1 calc R U P C 1
C31 C 0.4024(6) 1.1655(5) 0.2594(6) 0.0294(16) Uani 0.603(12) 1 d D U P C 1
H31 H 0.457154 1.182429 0.242170 0.035 Uiso 0.603(12) 1 calc R U P C 1
C32 C 0.3465(8) 1.2017(7) 0.3102(7) 0.0311(16) Uani 0.603(12) 1 d D U P C 1
H32 H 0.362203 1.243940 0.327134 0.037 Uiso 0.603(12) 1 calc R U P C 1
C33 C 0.2671(9) 1.1761(7) 0.3366(7) 0.0303(17) Uani 0.603(12) 1 d D U P C 1
H33 H 0.228845 1.200283 0.372271 0.036 Uiso 0.603(12) 1 calc R U P C 1
C34 C 0.2436(10) 1.1153(7) 0.3109(7) 0.0252(17) Uani 0.603(12) 1 d D U P C 1
H34 H 0.189247 1.097882 0.329345 0.030 Uiso 0.603(12) 1 calc R U P C 1
C29A C 0.2942(12) 1.0815(6) 0.2581(8) 0.020(2) Uani 0.397(12) 1 d D U P C 2
C30A C 0.3657(10) 1.1175(8) 0.2256(8) 0.024(2) Uani 0.397(12) 1 d D U P C 2
H30A H 0.400503 1.100285 0.184811 0.029 Uiso 0.397(12) 1 calc R U P C 2
C31A C 0.3863(9) 1.1790(8) 0.2528(9) 0.028(2) Uani 0.397(12) 1 d D U P C 2
H31A H 0.435091 1.204033 0.230882 0.033 Uiso 0.397(12) 1 calc R U P C 2
C32A C 0.3340(12) 1.2031(10) 0.3127(10) 0.030(2) Uani 0.397(12) 1 d D U P C 2
H32A H 0.347319 1.245013 0.331717 0.036 Uiso 0.397(12) 1 calc R U P C 2
C33A C 0.2630(14) 1.1668(11) 0.3448(10) 0.028(2) Uani 0.397(12) 1 d D U P C 2
H33A H 0.228085 1.183770 0.385603 0.034 Uiso 0.397(12) 1 calc R U P C 2
C34A C 0.2425(14) 1.1059(10) 0.3178(10) 0.022(2) Uani 0.397(12) 1 d D U P C 2
H34A H 0.193554 1.080957 0.339809 0.026 Uiso 0.397(12) 1 calc R U P C 2
C35 C 0.2072(10) 1.0472(6) 0.1549(7) 0.0211(15) Uani 0.603(12) 1 d D U P C 1
C36 C 0.1933(8) 1.1268(6) 0.1419(5) 0.0269(15) Uani 0.603(12) 1 d D U P C 1
H36 H 0.212626 1.158117 0.169088 0.032 Uiso 0.603(12) 1 calc R U P C 1
C37 C 0.1506(6) 1.1593(5) 0.0881(5) 0.0352(15) Uani 0.603(12) 1 d D U P C 1
H37 H 0.142571 1.213659 0.076809 0.042 Uiso 0.603(12) 1 calc R U P C 1
C38 C 0.1194(6) 1.1132(5) 0.0509(4) 0.0361(16) Uani 0.603(12) 1 d D U P C 1
H38 H 0.088370 1.136297 0.015307 0.043 Uiso 0.603(12) 1 calc R U P C 1
C39 C 0.1327(7) 1.0339(5) 0.0645(5) 0.0393(16) Uani 0.603(12) 1 d D U P C 1
H39 H 0.110131 1.002697 0.039251 0.047 Uiso 0.603(12) 1 calc R U P C 1
C40 C 0.1799(8) 1.0005(6) 0.1161(5) 0.0329(18) Uani 0.603(12) 1 d D U P C 1
H40 H 0.192979 0.946236 0.124375 0.040 Uiso 0.603(12) 1 calc R U P C 1
C35A C 0.2058(15) 1.0377(10) 0.1537(10) 0.021(2) Uani 0.397(12) 1 d D U P C 2
C36A C 0.1897(13) 1.1157(9) 0.1299(8) 0.030(2) Uani 0.397(12) 1 d D U P C 2
H36A H 0.213177 1.152269 0.148776 0.036 Uiso 0.397(12) 1 calc R U P C 2
C37A C 0.1395(9) 1.1409(7) 0.0786(7) 0.036(2) Uani 0.397(12) 1 d D U P C 2
H37A H 0.126741 1.194262 0.064021 0.044 Uiso 0.397(12) 1 calc R U P C 2
C38A C 0.1089(9) 1.0873(7) 0.0499(7) 0.035(2) Uani 0.397(12) 1 d D U P C 2
H38A H 0.076588 1.104122 0.013805 0.042 Uiso 0.397(12) 1 calc R U P C 2
C39A C 0.1238(9) 1.0092(7) 0.0719(6) 0.034(2) Uani 0.397(12) 1 d D U P C 2
H39A H 0.102750 0.972822 0.050990 0.041 Uiso 0.397(12) 1 calc R U P C 2
C40A C 0.1703(11) 0.9854(9) 0.1254(8) 0.026(2) Uani 0.397(12) 1 d D U P C 2
H40A H 0.178019 0.932386 0.142986 0.032 Uiso 0.397(12) 1 calc R U P C 2
C41 C -0.0560(5) 0.9818(5) 0.3856(3) 0.0216(14) Uani 0.603(12) 1 d D U P C 1
C42 C -0.0765(5) 1.0334(5) 0.4342(5) 0.0284(15) Uani 0.603(12) 1 d D U P C 1
H42 H -0.046305 1.077161 0.427289 0.034 Uiso 0.603(12) 1 calc R U P C 1
C43 C -0.1407(5) 1.0224(6) 0.4932(5) 0.0385(16) Uani 0.603(12) 1 d D U P C 1
H43 H -0.154027 1.058644 0.525598 0.046 Uiso 0.603(12) 1 calc R U P C 1
C44 C -0.1843(7) 0.9590(6) 0.5040(6) 0.0397(15) Uani 0.603(12) 1 d D U P C 1
H44 H -0.229184 0.952271 0.543077 0.048 Uiso 0.603(12) 1 calc R U P C 1
C45 C -0.1629(5) 0.9052(5) 0.4583(4) 0.0393(15) Uani 0.603(12) 1 d D U P C 1
H45 H -0.191748 0.860540 0.466685 0.047 Uiso 0.603(12) 1 calc R U P C 1
C46 C -0.0993(5) 0.9159(4) 0.3999(4) 0.0310(14) Uani 0.603(12) 1 d D U P C 1
H46 H -0.084831 0.878025 0.369008 0.037 Uiso 0.603(12) 1 calc R U P C 1
C41A C -0.0560(7) 0.9829(8) 0.3858(5) 0.023(2) Uani 0.397(12) 1 d D U P C 2
C42A C -0.0559(7) 1.0218(7) 0.4410(7) 0.0251(19) Uani 0.397(12) 1 d D U P C 2
H42A H -0.012946 1.054183 0.439132 0.030 Uiso 0.397(12) 1 calc R U P C 2
C43A C -0.1196(8) 1.0128(8) 0.4995(7) 0.034(2) Uani 0.397(12) 1 d D U P C 2
H43A H -0.120326 1.039114 0.537994 0.040 Uiso 0.397(12) 1 calc R U P C 2
C44A C -0.1819(10) 0.9659(8) 0.5021(9) 0.040(2) Uani 0.397(12) 1 d D U P C 2
H44A H -0.225464 0.960221 0.542290 0.048 Uiso 0.397(12) 1 calc R U P C 2
C45A C -0.1814(7) 0.9267(8) 0.4461(6) 0.040(2) Uani 0.397(12) 1 d D U P C 2
H45A H -0.224299 0.894184 0.448135 0.048 Uiso 0.397(12) 1 calc R U P C 2
C46A C -0.1176(7) 0.9353(7) 0.3870(6) 0.0313(18) Uani 0.397(12) 1 d . U P C 2
H46A H -0.116591 0.909060 0.348374 0.038 Uiso 0.397(12) 1 calc R U P C 2
C47 C -0.0143(13) 0.9618(6) 0.2406(7) 0.0245(14) Uani 0.603(12) 1 d D U P C 1
C48 C -0.0690(6) 1.0072(5) 0.1993(5) 0.0325(16) Uani 0.603(12) 1 d D U P C 1
H48 H -0.083027 1.060430 0.203514 0.039 Uiso 0.603(12) 1 calc R U P C 1
C49 C -0.1029(5) 0.9756(5) 0.1523(4) 0.0365(15) Uani 0.603(12) 1 d D U P C 1
H49 H -0.138662 1.007200 0.123570 0.044 Uiso 0.603(12) 1 calc R U P C 1
C50 C -0.0844(7) 0.8976(5) 0.1473(5) 0.0351(16) Uani 0.603(12) 1 d D U P C 1
H50 H -0.106864 0.875514 0.114919 0.042 Uiso 0.603(12) 1 calc R U P C 1
C51 C -0.0330(11) 0.8522(6) 0.1899(6) 0.0335(17) Uani 0.603(12) 1 d D U P C 1
H51 H -0.020027 0.798812 0.186298 0.040 Uiso 0.603(12) 1 calc R U P C 1
C52 C 0.0001(14) 0.8831(7) 0.2377(8) 0.0260(16) Uani 0.603(12) 1 d D U P C 1
H52 H 0.032480 0.850587 0.268501 0.031 Uiso 0.603(12) 1 calc R U P C 1
C47A C -0.015(2) 0.9652(10) 0.2388(11) 0.026(2) Uani 0.397(12) 1 d D U P C 2
C48A C -0.0488(9) 1.0189(8) 0.1890(7) 0.032(2) Uani 0.397(12) 1 d D U P C 2
H48A H -0.050482 1.072446 0.190503 0.038 Uiso 0.397(12) 1 calc R U P C 2
C49A C -0.0801(8) 0.9933(7) 0.1375(6) 0.039(2) Uani 0.397(12) 1 d D U P C 2
H49A H -0.106270 1.029200 0.104834 0.047 Uiso 0.397(12) 1 calc R U P C 2
C50A C -0.0735(11) 0.9158(7) 0.1335(7) 0.037(2) Uani 0.397(12) 1 d D U P C 2
H50A H -0.097764 0.898673 0.099312 0.044 Uiso 0.397(12) 1 calc R U P C 2
C51A C -0.0324(16) 0.8627(9) 0.1780(9) 0.031(2) Uani 0.397(12) 1 d D U P C 2
H51A H -0.026816 0.809442 0.173861 0.037 Uiso 0.397(12) 1 calc R U P C 2
C52A C 0.001(2) 0.8881(10) 0.2289(12) 0.028(2) Uani 0.397(12) 1 d D U P C 2
H52A H 0.034039 0.852695 0.257069 0.034 Uiso 0.397(12) 1 calc R U P C 2
C53 C 0.37818(14) 0.71542(12) 0.18258(11) 0.0141(4) Uani 1 1 d . . . . .
C54 C 0.32290(14) 0.66676(12) 0.16997(11) 0.0152(4) Uani 1 1 d . . . . .
C55 C 0.5030(9) 0.7957(10) 0.0730(6) 0.0204(17) Uani 0.613(18) 1 d D U P D 1
C56 C 0.4346(8) 0.8251(9) 0.0401(7) 0.0283(17) Uani 0.613(18) 1 d D U P D 1
H56 H 0.380239 0.807269 0.057314 0.034 Uiso 0.613(18) 1 calc R U P D 1
C57 C 0.4449(7) 0.8806(7) -0.0178(5) 0.0332(17) Uani 0.613(18) 1 d D U P D 1
H57 H 0.397921 0.901112 -0.040366 0.040 Uiso 0.613(18) 1 calc R U P D 1
C58 C 0.5245(7) 0.9055(5) -0.0422(5) 0.0283(16) Uani 0.613(18) 1 d D U P D 1
H58 H 0.531887 0.944227 -0.081231 0.034 Uiso 0.613(18) 1 calc R U P D 1
C59 C 0.5933(6) 0.8747(5) -0.0107(5) 0.0279(16) Uani 0.613(18) 1 d D U P D 1
H59 H 0.648082 0.891295 -0.028960 0.033 Uiso 0.613(18) 1 calc R U P D 1
C60 C 0.5832(7) 0.8197(7) 0.0476(6) 0.0243(16) Uani 0.613(18) 1 d D U P D 1
H60 H 0.630441 0.798863 0.069687 0.029 Uiso 0.613(18) 1 calc R U P D 1
C55A C 0.4913(13) 0.7965(16) 0.0736(9) 0.018(2) Uani 0.387(18) 1 d D U P D 2
C56A C 0.4178(11) 0.8204(14) 0.0446(11) 0.022(2) Uani 0.387(18) 1 d D U P D 2
H56A H 0.366060 0.798968 0.064451 0.027 Uiso 0.387(18) 1 calc R U P D 2
C57A C 0.4210(9) 0.8759(11) -0.0136(9) 0.031(2) Uani 0.387(18) 1 d D U P D 2
H57A H 0.371139 0.892283 -0.033520 0.037 Uiso 0.387(18) 1 calc R U P D 2
C58A C 0.4959(9) 0.9074(9) -0.0427(8) 0.028(2) Uani 0.387(18) 1 d D U P D 2
H58A H 0.496456 0.945879 -0.081977 0.033 Uiso 0.387(18) 1 calc R U P D 2
C59A C 0.5696(9) 0.8845(9) -0.0161(8) 0.025(2) Uani 0.387(18) 1 d D U P D 2
H59A H 0.621355 0.905407 -0.037209 0.030 Uiso 0.387(18) 1 calc R U P D 2
C60A C 0.5661(10) 0.8296(10) 0.0428(9) 0.024(2) Uani 0.387(18) 1 d D U P D 2
H60A H 0.616141 0.814257 0.062660 0.028 Uiso 0.387(18) 1 calc R U P D 2
C61 C 0.55124(14) 0.64138(13) 0.13996(13) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.58900(16) 0.62427(15) 0.07341(13) 0.0239(5) Uani 1 1 d . . . . .
H62 H 0.581043 0.660428 0.033700 0.029 Uiso 1 1 calc R U . . .
C63 C 0.63819(17) 0.55426(16) 0.06550(15) 0.0301(6) Uani 1 1 d . . . . .
H63 H 0.664557 0.542558 0.020253 0.036 Uiso 1 1 calc R U . . .
C64 C 0.64908(17) 0.50129(15) 0.12326(16) 0.0309(6) Uani 1 1 d . . . . .
H64 H 0.682877 0.453353 0.117375 0.037 Uiso 1 1 calc R U . . .
C65 C 0.61112(17) 0.51749(15) 0.18969(15) 0.0283(6) Uani 1 1 d . . . . .
H65 H 0.618533 0.480697 0.229104 0.034 Uiso 1 1 calc R U . . .
C66 C 0.56208(16) 0.58799(14) 0.19831(13) 0.0231(5) Uani 1 1 d . . . . .
H66 H 0.536149 0.599680 0.243652 0.028 Uiso 1 1 calc R U . . .
C67 C 0.39000(15) 0.51092(13) 0.15748(12) 0.0173(4) Uani 1 1 d . . . . .
C68 C 0.44267(15) 0.45653(14) 0.11988(13) 0.0210(5) Uani 1 1 d . . . . .
H68 H 0.454461 0.465402 0.070408 0.025 Uiso 1 1 calc R U . . .
C69 C 0.47812(17) 0.38892(14) 0.15500(14) 0.0263(5) Uani 1 1 d . . . . .
H69 H 0.513946 0.351470 0.129535 0.032 Uiso 1 1 calc R U . . .
C70 C 0.46096(17) 0.37656(15) 0.22700(14) 0.0283(6) Uani 1 1 d . . . . .
H70 H 0.484913 0.330285 0.250767 0.034 Uiso 1 1 calc R U . . .
C71 C 0.40924(17) 0.43082(15) 0.26499(13) 0.0268(6) Uani 1 1 d . . . . .
H71 H 0.398279 0.421996 0.314470 0.032 Uiso 1 1 calc R U . . .
C72 C 0.37366(16) 0.49801(14) 0.23029(13) 0.0224(5) Uani 1 1 d . . . . .
H72 H 0.338104 0.535365 0.256028 0.027 Uiso 1 1 calc R U . . .
C73 C 0.2318(7) 0.5675(13) 0.1152(6) 0.0188(15) Uani 0.613(18) 1 d D U P D 1
C74 C 0.2041(6) 0.5656(6) 0.0527(5) 0.0252(16) Uani 0.613(18) 1 d D U P D 1
H74 H 0.238117 0.584237 0.009856 0.030 Uiso 0.613(18) 1 calc R U P D 1
C75 C 0.1276(5) 0.5371(5) 0.0519(5) 0.0299(15) Uani 0.613(18) 1 d D U P D 1
H75 H 0.109769 0.535869 0.009060 0.036 Uiso 0.613(18) 1 calc R U P D 1
C76 C 0.0781(5) 0.5104(5) 0.1148(6) 0.0290(15) Uani 0.613(18) 1 d D U P D 1
H76 H 0.025859 0.490849 0.115035 0.035 Uiso 0.613(18) 1 calc R U P D 1
C77 C 0.1044(6) 0.5122(7) 0.1766(5) 0.0268(15) Uani 0.613(18) 1 d D U P D 1
H77 H 0.069468 0.494702 0.219358 0.032 Uiso 0.613(18) 1 calc R U P D 1
C78 C 0.1809(8) 0.5392(10) 0.1775(5) 0.0216(14) Uani 0.613(18) 1 d D U P D 1
H78 H 0.199030 0.538570 0.220528 0.026 Uiso 0.613(18) 1 calc R U P D 1
C73A C 0.2332(11) 0.572(2) 0.1048(10) 0.021(2) Uani 0.387(18) 1 d D U P D 2
C74A C 0.2118(9) 0.5808(10) 0.0392(8) 0.023(2) Uani 0.387(18) 1 d D U P D 2
H74A H 0.248189 0.603488 -0.000382 0.028 Uiso 0.387(18) 1 calc R U P D 2
C75A C 0.1363(8) 0.5557(9) 0.0327(7) 0.032(2) Uani 0.387(18) 1 d D U P D 2
H75A H 0.120548 0.561519 -0.011835 0.038 Uiso 0.387(18) 1 calc R U P D 2
C76A C 0.0833(9) 0.5220(8) 0.0906(8) 0.028(2) Uani 0.387(18) 1 d D U P D 2
H76A H 0.033070 0.502922 0.084825 0.034 Uiso 0.387(18) 1 calc R U P D 2
C77A C 0.1029(10) 0.5161(11) 0.1561(7) 0.026(2) Uani 0.387(18) 1 d D U P D 2
H77A H 0.065293 0.495281 0.195894 0.031 Uiso 0.387(18) 1 calc R U P D 2
C78A C 0.1787(12) 0.5412(16) 0.1629(8) 0.024(2) Uani 0.387(18) 1 d D U P D 2
H78A H 0.193225 0.537176 0.207762 0.029 Uiso 0.387(18) 1 calc R U P D 2
C79 C 0.06878(15) 0.66206(14) 0.49994(12) 0.0191(5) Uani 1 1 d . . . . .
C80 C 0.03032(17) 0.73785(15) 0.50408(14) 0.0262(5) Uani 1 1 d . . . . .
H80 H 0.031061 0.773847 0.463022 0.031 Uiso 1 1 calc R U . . .
C81 C -0.00876(19) 0.76009(16) 0.56822(15) 0.0340(7) Uani 1 1 d . . . . .
H81 H -0.036013 0.811092 0.570739 0.041 Uiso 1 1 calc R U . . .
C82 C -0.00848(19) 0.70882(17) 0.62855(15) 0.0342(7) Uani 1 1 d . . . . .
H82 H -0.034587 0.724801 0.672371 0.041 Uiso 1 1 calc R U . . .
C83 C 0.02989(19) 0.63424(18) 0.62490(14) 0.0340(6) Uani 1 1 d . . . . .
H83 H 0.030387 0.599017 0.666351 0.041 Uiso 1 1 calc R U . . .
C84 C 0.06789(17) 0.61047(15) 0.56063(13) 0.0254(5) Uani 1 1 d . . . . .
H84 H 0.093237 0.558872 0.558338 0.030 Uiso 1 1 calc R U . . .
C85 C 0.16650(14) 0.53870(13) 0.42497(12) 0.0171(4) Uani 1 1 d . . . . .
C86 C 0.23778(15) 0.52019(14) 0.45802(13) 0.0206(5) Uani 1 1 d . . . . .
H86 H 0.259349 0.559235 0.475226 0.025 Uiso 1 1 calc R U . . .
C87 C 0.27709(16) 0.44489(14) 0.46576(13) 0.0233(5) Uani 1 1 d . . . . .
H87 H 0.324792 0.432631 0.488928 0.028 Uiso 1 1 calc R U . . .
C88 C 0.24711(16) 0.38771(14) 0.43989(14) 0.0254(5) Uani 1 1 d . . . . .
H88 H 0.274243 0.336403 0.445319 0.030 Uiso 1 1 calc R U . . .
C89 C 0.17745(16) 0.40534(14) 0.40605(14) 0.0252(5) Uani 1 1 d . . . . .
H89 H 0.157289 0.366307 0.387729 0.030 Uiso 1 1 calc R U . . .
C90 C 0.13709(16) 0.48058(14) 0.39899(13) 0.0216(5) Uani 1 1 d . . . . .
H90 H 0.089017 0.492361 0.376235 0.026 Uiso 1 1 calc R U . . .
C91 C 0.03077(14) 0.63482(13) 0.37049(12) 0.0171(4) Uani 1 1 d . . . . .
C92 C -0.04403(15) 0.60518(14) 0.40762(13) 0.0208(5) Uani 1 1 d . . . . .
H92 H -0.051113 0.591949 0.456745 0.025 Uiso 1 1 calc R U . . .
C93 C -0.10765(15) 0.59518(14) 0.37266(14) 0.0240(5) Uani 1 1 d . . . . .
H93 H -0.158096 0.574607 0.397835 0.029 Uiso 1 1 calc R U . . .
C94 C -0.09793(16) 0.61511(15) 0.30105(14) 0.0256(5) Uani 1 1 d . . . . .
H94 H -0.141757 0.608112 0.277343 0.031 Uiso 1 1 calc R U . . .
C95 C -0.02477(16) 0.64511(15) 0.26399(14) 0.0255(5) Uani 1 1 d . . . . .
H95 H -0.018375 0.658803 0.214945 0.031 Uiso 1 1 calc R U . . .
C96 C 0.03970(15) 0.65522(14) 0.29882(13) 0.0211(5) Uani 1 1 d . . . . .
H96 H 0.089856 0.676121 0.273439 0.025 Uiso 1 1 calc R U . . .
O1 O -0.1025(3) 0.7383(3) 0.1037(3) 0.0420(11) Uani 0.575(3) 1 d D U P E 1
C99 C -0.1866(6) 0.7340(5) 0.1441(5) 0.0541(17) Uani 0.575(3) 1 d D U P E 1
H99A H -0.227343 0.776620 0.126833 0.065 Uiso 0.575(3) 1 calc R U P E 1
H99B H -0.186495 0.737197 0.193706 0.065 Uiso 0.575(3) 1 calc R U P E 1
C100 C -0.2117(5) 0.6570(5) 0.1360(5) 0.0566(15) Uani 0.575(3) 1 d D U P E 1
H10B H -0.274344 0.659320 0.138800 0.068 Uiso 0.575(3) 1 calc R U P E 1
H10C H -0.193072 0.615861 0.171658 0.068 Uiso 0.575(3) 1 calc R U P E 1
C101 C -0.1629(5) 0.6446(4) 0.0627(4) 0.0578(14) Uani 0.575(3) 1 d D U P E 1
H10D H -0.149929 0.589210 0.057792 0.069 Uiso 0.575(3) 1 calc R U P E 1
H10E H -0.195654 0.670685 0.026487 0.069 Uiso 0.575(3) 1 calc R U P E 1
C102 C -0.0808(8) 0.6814(11) 0.0586(10) 0.0517(19) Uani 0.575(3) 1 d D U P E 1
H10F H -0.035088 0.642380 0.073559 0.062 Uiso 0.575(3) 1 calc R U P E 1
H10G H -0.060273 0.704687 0.010309 0.062 Uiso 0.575(3) 1 calc R U P E 1
O1A O -0.200(2) 0.6527(18) 0.072(2) 0.055(2) Uani 0.077(3) 1 d D U P F 2
C99A C -0.211(2) 0.7321(18) 0.080(3) 0.054(2) Uani 0.077(3) 1 d D U P F 2
H99C H -0.257743 0.742341 0.120049 0.065 Uiso 0.077(3) 1 calc R U P F 2
H99D H -0.226710 0.763756 0.037625 0.065 Uiso 0.077(3) 1 calc R U P F 2
C200 C -0.127(3) 0.752(2) 0.093(4) 0.052(2) Uani 0.077(3) 1 d D U P F 2
H20B H -0.126863 0.749709 0.143607 0.062 Uiso 0.077(3) 1 calc R U P F 2
H20C H -0.114140 0.803431 0.069184 0.062 Uiso 0.077(3) 1 calc R U P F 2
C201 C -0.0637(17) 0.688(3) 0.061(4) 0.052(3) Uani 0.077(3) 1 d D U P F 2
H20D H -0.011051 0.678028 0.081886 0.062 Uiso 0.077(3) 1 calc R U P F 2
H20E H -0.048022 0.700157 0.010130 0.062 Uiso 0.077(3) 1 calc R U P F 2
C202 C -0.117(2) 0.6191(18) 0.082(3) 0.054(2) Uani 0.077(3) 1 d D U P F 2
H20F H -0.094924 0.578638 0.051262 0.065 Uiso 0.077(3) 1 calc R U P F 2
H20G H -0.117085 0.596584 0.130889 0.065 Uiso 0.077(3) 1 calc R U P F 2
O1B O -0.1949(12) 0.7403(9) 0.1329(10) 0.055(2) Uani 0.218(3) 1 d D U P G 3
C99B C -0.1158(15) 0.7401(10) 0.0848(12) 0.052(2) Uani 0.218(3) 1 d D U P G 3
H99E H -0.068439 0.742885 0.109326 0.062 Uiso 0.218(3) 1 calc R U P G 3
H99F H -0.118361 0.785338 0.048557 0.062 Uiso 0.218(3) 1 calc R U P G 3
C300 C -0.1001(13) 0.6663(11) 0.0512(10) 0.053(2) Uani 0.218(3) 1 d D U P G 3
H30B H -0.038444 0.647109 0.040878 0.064 Uiso 0.218(3) 1 calc R U P G 3
H30C H -0.124722 0.672605 0.008187 0.064 Uiso 0.218(3) 1 calc R U P G 3
C301 C -0.1493(10) 0.6146(7) 0.1108(9) 0.053(2) Uani 0.218(3) 1 d D U P G 3
H30D H -0.114548 0.594608 0.147236 0.064 Uiso 0.218(3) 1 calc R U P G 3
H30E H -0.166924 0.570890 0.093500 0.064 Uiso 0.218(3) 1 calc R U P G 3
C302 C -0.2278(12) 0.6699(11) 0.1385(15) 0.054(2) Uani 0.218(3) 1 d D U P G 3
H30F H -0.272909 0.674399 0.109869 0.065 Uiso 0.218(3) 1 calc R U P G 3
H30G H -0.252095 0.651972 0.187508 0.065 Uiso 0.218(3) 1 calc R U P G 3
Cl5 Cl -0.2376(5) 0.7011(6) 0.1590(4) 0.063(2) Uani 0.130(2) 1 d D U P H 4
Cl6 Cl -0.0853(9) 0.6870(12) 0.0605(10) 0.054(3) Uani 0.130(2) 1 d D U P H 4
C120 C -0.1932(13) 0.672(2) 0.0791(13) 0.055(2) Uani 0.130(2) 1 d D U P H 4
H12X H -0.223454 0.701322 0.042670 0.066 Uiso 0.130(2) 1 calc R U P H 4
H12Z H -0.198333 0.616446 0.080439 0.066 Uiso 0.130(2) 1 calc R U P H 4
O2 O -0.0995(3) 0.4324(3) 0.1221(2) 0.0651(10) Uani 0.652(3) 1 d D U P I 1
C103 C -0.0524(5) 0.3577(4) 0.1174(3) 0.0704(12) Uani 0.652(3) 1 d D U P I 1
H10N H 0.007241 0.362506 0.093067 0.084 Uiso 0.652(3) 1 calc R U P I 1
H10O H -0.079404 0.328015 0.090865 0.084 Uiso 0.652(3) 1 calc R U P I 1
C104 C -0.0532(5) 0.3171(4) 0.1915(4) 0.0701(13) Uani 0.652(3) 1 d D U P I 1
H10L H -0.009035 0.332440 0.213511 0.084 Uiso 0.652(3) 1 calc R U P I 1
H10M H -0.047371 0.260430 0.193866 0.084 Uiso 0.652(3) 1 calc R U P I 1
C105 C -0.1463(5) 0.3516(4) 0.2226(4) 0.0727(13) Uani 0.652(3) 1 d D U P I 1
H10H H -0.190385 0.328359 0.206688 0.087 Uiso 0.652(3) 1 calc R U P I 1
H10I H -0.156584 0.344962 0.274176 0.087 Uiso 0.652(3) 1 calc R U P I 1
C106 C -0.1439(8) 0.4367(4) 0.1918(4) 0.0665(13) Uani 0.652(3) 1 d D U P I 1
H10J H -0.202473 0.463754 0.192479 0.080 Uiso 0.652(3) 1 calc R U P I 1
H10K H -0.112640 0.463360 0.217597 0.080 Uiso 0.652(3) 1 calc R U P I 1
O2A O -0.0632(17) 0.3623(16) 0.2108(12) 0.0711(13) Uani 0.109(3) 1 d D U P J 2
C203 C -0.031(2) 0.341(2) 0.1415(16) 0.0698(14) Uani 0.109(3) 1 d D U P J 2
H20H H -0.018419 0.284181 0.142733 0.084 Uiso 0.109(3) 1 calc R U P J 2
H20I H 0.021721 0.364774 0.119052 0.084 Uiso 0.109(3) 1 calc R U P J 2
C204 C -0.107(2) 0.373(2) 0.1042(15) 0.0695(15) Uani 0.109(3) 1 d D U P J 2
H20J H -0.089529 0.378164 0.052892 0.083 Uiso 0.109(3) 1 calc R U P J 2
H20K H -0.155065 0.341706 0.119131 0.083 Uiso 0.109(3) 1 calc R U P J 2
C205 C -0.129(3) 0.4523(18) 0.1308(18) 0.0685(14) Uani 0.109(3) 1 d D U P J 2
H20L H -0.081786 0.485354 0.114180 0.082 Uiso 0.109(3) 1 calc R U P J 2
H20M H -0.183053 0.480018 0.119187 0.082 Uiso 0.109(3) 1 calc R U P J 2
C206 C -0.136(3) 0.421(3) 0.2089(16) 0.0690(14) Uani 0.109(3) 1 d D U P J 2
H20N H -0.132662 0.462175 0.236603 0.083 Uiso 0.109(3) 1 calc R U P J 2
H20O H -0.190647 0.398805 0.226927 0.083 Uiso 0.109(3) 1 calc R U P J 2
Cl7 Cl -0.1496(8) 0.4580(6) 0.1899(6) 0.0604(17) Uani 0.135(2) 1 d D U P K 3
Cl8 Cl -0.0895(7) 0.3068(6) 0.1880(6) 0.0801(18) Uani 0.135(2) 1 d D U P K 3
C121 C -0.157(3) 0.3707(10) 0.2398(15) 0.0710(16) Uani 0.135(2) 1 d D U P K 3
H12V H -0.216812 0.357783 0.249840 0.085 Uiso 0.135(2) 1 calc R U P K 3
H12W H -0.137488 0.369969 0.284350 0.085 Uiso 0.135(2) 1 calc R U P K 3
Cl9 Cl -0.0141(7) 0.3228(7) 0.1700(6) 0.0624(18) Uani 0.104(2) 1 d D U P L 4
Cl10 Cl -0.1729(9) 0.3839(9) 0.2068(7) 0.0829(19) Uani 0.104(2) 1 d D U P L 4
C122 C -0.1040(14) 0.358(3) 0.1330(12) 0.0693(13) Uani 0.104(2) 1 d D U P L 4
H12T H -0.093516 0.402301 0.096812 0.083 Uiso 0.104(2) 1 calc R U P L 4
H12U H -0.124712 0.317374 0.113283 0.083 Uiso 0.104(2) 1 calc R U P L 4
O3 O -0.1771(5) 0.1814(5) 0.0997(4) 0.0700(17) Uani 0.383(3) 1 d D U P M 1
C107 C -0.0987(5) 0.1769(7) 0.0519(5) 0.0625(18) Uani 0.383(3) 1 d D U P M 1
H10P H -0.073202 0.122628 0.051712 0.075 Uiso 0.383(3) 1 calc R U P M 1
H10Q H -0.057852 0.206078 0.065519 0.075 Uiso 0.383(3) 1 calc R U P M 1
C108 C -0.1168(7) 0.2109(9) -0.0207(5) 0.0635(18) Uani 0.383(3) 1 d D U P M 1
H10R H -0.109190 0.266220 -0.031413 0.076 Uiso 0.383(3) 1 calc R U P M 1
H10S H -0.080864 0.182619 -0.057640 0.076 Uiso 0.383(3) 1 calc R U P M 1
C109 C -0.2104(6) 0.1976(12) -0.0095(6) 0.0669(17) Uani 0.383(3) 1 d D U P M 1
H10T H -0.215881 0.144449 -0.016233 0.080 Uiso 0.383(3) 1 calc R U P M 1
H10U H -0.241130 0.234146 -0.042047 0.080 Uiso 0.383(3) 1 calc R U P M 1
C110 C -0.2460(6) 0.2116(9) 0.0669(6) 0.071(2) Uani 0.383(3) 1 d D U P M 1
H11B H -0.261400 0.267124 0.070655 0.086 Uiso 0.383(3) 1 calc R U P M 1
H11C H -0.296777 0.184198 0.086758 0.086 Uiso 0.383(3) 1 calc R U P M 1
O3A O -0.2303(8) 0.1685(8) 0.0611(7) 0.074(2) Uani 0.235(3) 1 d D U P N 2
C207 C -0.1663(11) 0.2156(12) 0.0623(8) 0.0693(18) Uani 0.235(3) 1 d D U P N 2
H20P H -0.130730 0.191866 0.097348 0.083 Uiso 0.235(3) 1 calc R U P N 2
H20Q H -0.193055 0.266879 0.074375 0.083 Uiso 0.235(3) 1 calc R U P N 2
C208 C -0.1113(11) 0.2233(14) -0.0106(8) 0.0642(19) Uani 0.235(3) 1 d D U P N 2
H20R H -0.056891 0.188676 -0.011793 0.077 Uiso 0.235(3) 1 calc R U P N 2
H20S H -0.098203 0.276826 -0.025963 0.077 Uiso 0.235(3) 1 calc R U P N 2
C209 C -0.1675(13) 0.1996(13) -0.0562(7) 0.064(2) Uani 0.235(3) 1 d D U P N 2
H20T H -0.132746 0.177575 -0.097415 0.077 Uiso 0.235(3) 1 calc R U P N 2
H20U H -0.208527 0.243068 -0.071519 0.077 Uiso 0.235(3) 1 calc R U P N 2
C210 C -0.2134(10) 0.1377(9) -0.0030(8) 0.067(2) Uani 0.235(3) 1 d D U P N 2
H21A H -0.267244 0.129364 -0.016487 0.080 Uiso 0.235(3) 1 calc R U P N 2
H21B H -0.175945 0.088191 0.000200 0.080 Uiso 0.235(3) 1 calc R U P N 2
O3B O -0.1912(8) 0.2343(9) 0.0891(7) 0.064(2) Uani 0.206(3) 1 d D U P O 3
C307 C -0.1047(8) 0.2073(14) 0.0608(10) 0.065(2) Uani 0.206(3) 1 d D U P O 3
H30H H -0.081991 0.165553 0.094198 0.077 Uiso 0.206(3) 1 calc R U P O 3
H30I H -0.068599 0.249716 0.053366 0.077 Uiso 0.206(3) 1 calc R U P O 3
C308 C -0.1011(10) 0.1776(13) -0.0075(10) 0.0664(19) Uani 0.206(3) 1 d D U P O
3
H30J H -0.084144 0.121403 -0.003984 0.080 Uiso 0.206(3) 1 calc R U P O 3
H30K H -0.061090 0.203868 -0.045616 0.080 Uiso 0.206(3) 1 calc R U P O 3
C309 C -0.1934(11) 0.1984(19) -0.0177(9) 0.0663(19) Uani 0.206(3) 1 d D U P O 3
H30L H -0.210940 0.160200 -0.042210 0.080 Uiso 0.206(3) 1 calc R U P O 3
H30M H -0.201717 0.250030 -0.044581 0.080 Uiso 0.206(3) 1 calc R U P O 3
C310 C -0.2445(9) 0.1969(15) 0.0578(11) 0.071(2) Uani 0.206(3) 1 d D U P O 3
H31B H -0.302287 0.225783 0.059011 0.085 Uiso 0.206(3) 1 calc R U P O 3
H31C H -0.249927 0.143590 0.080767 0.085 Uiso 0.206(3) 1 calc R U P O 3
O3C O -0.1600(9) 0.2069(12) -0.0583(5) 0.063(2) Uani 0.177(3) 1 d D U P P 4
C407 C -0.0839(8) 0.2181(12) -0.0354(7) 0.067(2) Uani 0.177(3) 1 d D U P P 4
H40B H -0.062422 0.266546 -0.059981 0.081 Uiso 0.177(3) 1 calc R U P P 4
H40C H -0.038598 0.175013 -0.045362 0.081 Uiso 0.177(3) 1 calc R U P P 4
C408 C -0.1068(10) 0.2218(11) 0.0429(7) 0.065(2) Uani 0.177(3) 1 d D U P P 4
H40D H -0.133698 0.273309 0.054008 0.078 Uiso 0.177(3) 1 calc R U P P 4
H40E H -0.056974 0.205280 0.066496 0.078 Uiso 0.177(3) 1 calc R U P P 4
C409 C -0.1727(10) 0.1609(10) 0.0595(6) 0.0683(18) Uani 0.177(3) 1 d D U P P 4
H40F H -0.143612 0.107975 0.056623 0.082 Uiso 0.177(3) 1 calc R U P P 4
H40G H -0.209255 0.163312 0.105994 0.082 Uiso 0.177(3) 1 calc R U P P 4
C410 C -0.2245(8) 0.1880(13) 0.0006(8) 0.0680(19) Uani 0.177(3) 1 d D U P P 4
H41B H -0.255585 0.146602 -0.007022 0.082 Uiso 0.177(3) 1 calc R U P P 4
H41C H -0.266025 0.233548 0.010995 0.082 Uiso 0.177(3) 1 calc R U P P 4


_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
Cu1 N8 2.0736(19) . ?
Cu1 N2 2.0793(19) . ?
Cu1 N5 2.0793(18) . ?
Cu1 P7 2.1638(6) . ?
Ni1 N1 2.0536(18) . ?
Ni1 N7 2.0559(19) . ?
Ni1 N4 2.0780(18) . ?
Ni1 S1 2.4458(6) . ?
Ni1 S3 2.4876(6) . ?
Ni1 S5 2.5266(6) . ?
C97 Cl1 1.754(7) . ?
C97 Cl2 1.767(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97A Cl1A 1.757(16) . ?
C97A Cl2A 1.764(17) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98 Cl3 1.732(5) . ?
C98 Cl4 1.757(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98A Cl3A 1.727(16) . ?
C98A Cl4A 1.741(16) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
S1 P1 1.9858(8) . ?
S2 P2 1.9461(8) . ?
S3 P3 1.9875(8) . ?
S4 P4 1.9479(9) . ?
S5 P5 1.9914(8) . ?
S6 P6 1.9453(9) . ?
P1 C9 1.797(5) . ?
P1 C9A 1.798(6) . ?
P1 C1 1.808(2) . ?
P1 C3 1.810(2) . ?
P1 C3A 1.810(2) . ?
P2 C2 1.808(2) . ?
P2 C15A 1.821(6) . ?
P2 C15 1.822(5) . ?
P2 C21A 1.823(6) . ?
P2 C21 1.827(5) . ?
P3 C27 1.803(2) . ?
P3 C35 1.810(2) . ?
P3 C35A 1.810(2) . ?
P3 C29A 1.810(2) . ?
P3 C29 1.8101(19) . ?
P4 C28 1.805(2) . ?
P4 C47 1.8175(19) . ?
P4 C47A 1.8176(19) . ?
P4 C41A 1.8177(19) . ?
P4 C41 1.8178(19) . ?
P5 C53 1.797(2) . ?
P5 C61 1.802(2) . ?
P5 C55 1.804(3) . ?
P5 C55A 1.804(3) . ?
P6 C54 1.802(2) . ?
P6 C67 1.819(2) . ?
P6 C73A 1.825(7) . ?
P6 C73 1.830(5) . ?
P7 C91 1.825(2) . ?
P7 C79 1.831(2) . ?
P7 C85 1.831(2) . ?
N1 N2 1.336(3) . ?
N1 C1 1.350(3) . ?
N2 N3 1.336(3) . ?
N3 C2 1.354(3) . ?
N4 N5 1.337(3) . ?
N4 C27 1.355(3) . ?
N5 N6 1.337(3) . ?
N6 C28 1.352(3) . ?
N7 N8 1.333(3) . ?
N7 C53 1.351(3) . ?
N8 N9 1.336(3) . ?
N9 C54 1.351(3) . ?
C1 C2 1.405(3) . ?
C3 C8 1.384(10) . ?
C3 C4 1.397(10) . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C3A C8A 1.389(12) . ?
C3A C4A 1.398(11) . ?
C4A C5A 1.388(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.377(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.390(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.383(11) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C10 1.394(8) . ?
C9 C14 1.399(8) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C9A C14A 1.392(10) . ?
C9A C10A 1.393(10) . ?
C10A C11A 1.397(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.376(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(10) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15 C20 1.390(8) . ?
C15 C16 1.393(8) . ?
C16 C17 1.403(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C15A C20A 1.391(11) . ?
C15A C16A 1.391(10) . ?
C16A C17A 1.392(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.371(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.381(10) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.392(10) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21 C22 1.392(8) . ?
C21 C26 1.398(8) . ?
C22 C23 1.396(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C22A 1.387(10) . ?
C21A C26A 1.390(10) . ?
C22A C23A 1.405(10) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.373(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.381(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(10) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27 C28 1.403(3) . ?
C29 C30 1.399(8) . ?
C29 C34 1.401(8) . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29A C30A 1.386(11) . ?
C29A C34A 1.390(11) . ?
C30A C31A 1.393(11) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.395(11) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.381(11) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.381(11) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35 C40 1.378(8) . ?
C35 C36 1.387(8) . ?
C36 C37 1.383(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35A C40A 1.389(11) . ?
C35A C36A 1.393(11) . ?
C36A C37A 1.397(11) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.370(10) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.385(9) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.392(11) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.388(8) . ?
C41 C46 1.408(10) . ?
C42 C43 1.403(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41A C42A 1.378(12) . ?
C41A C46A 1.384(17) . ?
C42A C43A 1.386(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.376(12) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.392(12) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.394(14) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C52 1.389(8) . ?
C47 C48 1.400(9) . ?
C48 C49 1.387(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C47A C52A 1.392(12) . ?
C47A C48A 1.396(11) . ?
C48A C49A 1.380(11) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.376(10) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.373(11) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.384(12) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53 C54 1.402(3) . ?
C55 C56 1.382(8) . ?
C55 C60 1.386(8) . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55A C56A 1.395(11) . ?
C55A C60A 1.397(11) . ?
C56A C57A 1.389(11) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.379(9) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.370(10) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.393(11) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61 C62 1.393(3) . ?
C61 C66 1.396(3) . ?
C62 C63 1.384(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.390(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.394(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.398(8) . ?
C73 C78 1.398(7) . ?
C74 C75 1.396(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.376(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C73A C74A 1.385(11) . ?
C73A C78A 1.386(11) . ?
C74A C75A 1.383(11) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.389(10) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.377(9) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.389(11) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C79 C84 1.389(3) . ?
C79 C80 1.403(3) . ?
C80 C81 1.386(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.382(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.395(3) . ?
C85 C86 1.401(3) . ?
C86 C87 1.391(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.385(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.387(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.395(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.389(3) . ?
C91 C92 1.401(3) . ?
C92 C93 1.385(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.382(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.396(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O1 C102 1.409(9) . ?
O1 C99 1.430(7) . ?
C99 C100 1.517(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.533(8) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C101 C102 1.533(8) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
O1A C202 1.412(10) . ?
O1A C99A 1.424(9) . ?
C99A C200 1.524(10) . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C200 C201 1.532(10) . ?
C200 H20B 0.9900 . ?
C200 H20C 0.9900 . ?
C201 C202 1.546(10) . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
O1B C302 1.403(10) . ?
O1B C99B 1.426(8) . ?
C99B C300 1.524(9) . ?
C99B H99E 0.9900 . ?
C99B H99F 0.9900 . ?
C300 C301 1.533(10) . ?
C300 H30B 0.9900 . ?
C300 H30C 0.9900 . ?
C301 C302 1.543(10) . ?
C301 H30D 0.9900 . ?
C301 H30E 0.9900 . ?
C302 H30F 0.9900 . ?
C302 H30G 0.9900 . ?
Cl5 C120 1.723(16) . ?
Cl6 C120 1.747(15) . ?
C120 H12X 0.9900 . ?
C120 H12Z 0.9900 . ?
O2 C106 1.425(7) . ?
O2 C103 1.433(6) . ?
C103 C104 1.526(6) . ?
C103 H10N 0.9900 . ?
C103 H10O 0.9900 . ?
C104 C105 1.571(6) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 C106 1.539(6) . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
O2A C206 1.451(10) . ?
O2A C203 1.454(10) . ?
C203 C204 1.546(10) . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C204 C205 1.542(10) . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C205 C206 1.542(10) . ?
C205 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C206 H20N 0.9900 . ?
C206 H20O 0.9900 . ?
Cl7 C121 1.706(16) . ?
Cl8 C121 1.752(16) . ?
C121 H12V 0.9900 . ?
C121 H12W 0.9900 . ?
Cl9 C122 1.737(16) . ?
Cl10 C122 1.726(16) . ?
C122 H12T 0.9900 . ?
C122 H12U 0.9900 . ?
O3 C110 1.391(9) . ?
O3 C107 1.413(8) . ?
C107 C108 1.533(9) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 C109 1.521(9) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.549(9) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
O3A C210 1.418(10) . ?
O3A C207 1.420(9) . ?
C207 C208 1.528(9) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 C209 1.533(9) . ?
C208 H20R 0.9900 . ?
C208 H20S 0.9900 . ?
C209 C210 1.554(10) . ?
C209 H20T 0.9900 . ?
C209 H20U 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
O3B C307 1.431(9) . ?
O3B C310 1.432(10) . ?
C307 C308 1.510(9) . ?
C307 H30H 0.9900 . ?
C307 H30I 0.9900 . ?
C308 C309 1.520(9) . ?
C308 H30J 0.9900 . ?
C308 H30K 0.9900 . ?
C309 C310 1.550(10) . ?
C309 H30L 0.9900 . ?
C309 H30M 0.9900 . ?
C310 H31B 0.9900 . ?
C310 H31C 0.9900 . ?
O3C C410 1.425(7) . ?
O3C C407 1.433(6) . ?
C407 C408 1.526(6) . ?
C407 H40B 0.9900 . ?
C407 H40C 0.9900 . ?
C408 C409 1.571(7) . ?
C408 H40D 0.9900 . ?
C408 H40E 0.9900 . ?
C409 C410 1.539(6) . ?
C409 H40F 0.9900 . ?
C409 H40G 0.9900 . ?
C410 H41B 0.9900 . ?
C410 H41C 0.9900 . ?

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
N8 Cu1 N2 98.69(7) . . ?
N8 Cu1 N5 91.78(7) . . ?
N2 Cu1 N5 95.84(7) . . ?
N8 Cu1 P7 121.16(5) . . ?
N2 Cu1 P7 117.75(5) . . ?
N5 Cu1 P7 125.16(5) . . ?
N1 Ni1 N7 92.68(7) . . ?
N1 Ni1 N4 92.18(7) . . ?
N7 Ni1 N4 89.90(7) . . ?
N1 Ni1 S1 85.76(5) . . ?
N7 Ni1 S1 176.13(5) . . ?
N4 Ni1 S1 93.69(5) . . ?
N1 Ni1 S3 172.51(5) . . ?
N7 Ni1 S3 94.44(5) . . ?
N4 Ni1 S3 85.52(5) . . ?
S1 Ni1 S3 87.27(2) . . ?
N1 Ni1 S5 91.91(5) . . ?
N7 Ni1 S5 83.99(5) . . ?
N4 Ni1 S5 172.79(5) . . ?
S1 Ni1 S5 92.52(2) . . ?
S3 Ni1 S5 91.14(2) . . ?
Cl1 C97 Cl2 111.0(3) . . ?
Cl1 C97 H97A 109.4 . . ?
Cl2 C97 H97A 109.4 . . ?
Cl1 C97 H97B 109.4 . . ?
Cl2 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
Cl1A C97A Cl2A 109.4(14) . . ?
Cl1A C97A H97C 109.8 . . ?
Cl2A C97A H97C 109.8 . . ?
Cl1A C97A H97D 109.8 . . ?
Cl2A C97A H97D 109.8 . . ?
H97C C97A H97D 108.2 . . ?
Cl3 C98 Cl4 112.5(4) . . ?
Cl3 C98 H98A 109.1 . . ?
Cl4 C98 H98A 109.1 . . ?
Cl3 C98 H98B 109.1 . . ?
Cl4 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
Cl3A C98A Cl4A 109.4(14) . . ?
Cl3A C98A H98C 109.8 . . ?
Cl4A C98A H98C 109.8 . . ?
Cl3A C98A H98D 109.8 . . ?
Cl4A C98A H98D 109.8 . . ?
H98C C98A H98D 108.2 . . ?
P1 S1 Ni1 97.76(3) . . ?
P3 S3 Ni1 97.56(3) . . ?
P5 S5 Ni1 97.03(3) . . ?
C9 P1 C1 107.3(8) . . ?
C9A P1 C1 105.0(10) . . ?
C9 P1 C3 105.3(15) . . ?
C1 P1 C3 110.8(10) . . ?
C9A P1 C3A 112(2) . . ?
C1 P1 C3A 110.8(14) . . ?
C9 P1 S1 114.2(8) . . ?
C9A P1 S1 110.4(10) . . ?
C1 P1 S1 107.10(8) . . ?
C3 P1 S1 112.1(6) . . ?
C3A P1 S1 111.4(8) . . ?
C2 P2 C15A 107.8(6) . . ?
C2 P2 C15 102.1(4) . . ?
C2 P2 C21A 104.0(14) . . ?
C15A P2 C21A 98.9(10) . . ?
C2 P2 C21 106.6(11) . . ?
C15 P2 C21 109.8(8) . . ?
C2 P2 S2 115.44(8) . . ?
C15A P2 S2 113.9(6) . . ?
C15 P2 S2 113.1(5) . . ?
C21A P2 S2 115.2(8) . . ?
C21 P2 S2 109.4(6) . . ?
C27 P3 C35 110.0(5) . . ?
C27 P3 C35A 107.0(8) . . ?
C27 P3 C29A 108.3(6) . . ?
C35A P3 C29A 110.5(8) . . ?
C27 P3 C29 109.0(4) . . ?
C35 P3 C29 106.8(5) . . ?
C27 P3 S3 107.71(7) . . ?
C35 P3 S3 110.9(5) . . ?
C35A P3 S3 108.0(8) . . ?
C29A P3 S3 115.0(6) . . ?
C29 P3 S3 112.5(4) . . ?
C28 P4 C47 103.3(5) . . ?
C28 P4 C47A 104.6(8) . . ?
C28 P4 C41A 105.9(4) . . ?
C47A P4 C41A 106.0(12) . . ?
C28 P4 C41 105.7(3) . . ?
C47 P4 C41 104.4(8) . . ?
C28 P4 S4 114.92(8) . . ?
C47 P4 S4 114.9(4) . . ?
C47A P4 S4 112.8(6) . . ?
C41A P4 S4 111.9(5) . . ?
C41 P4 S4 112.5(3) . . ?
C53 P5 C61 108.19(10) . . ?
C53 P5 C55 111.4(4) . . ?
C61 P5 C55 108.0(7) . . ?
C53 P5 C55A 105.6(6) . . ?
C61 P5 C55A 110.9(11) . . ?
C53 P5 S5 107.41(8) . . ?
C61 P5 S5 111.32(9) . . ?
C55 P5 S5 110.6(7) . . ?
C55A P5 S5 113.1(10) . . ?
C54 P6 C67 103.63(11) . . ?
C54 P6 C73A 108.4(11) . . ?
C67 P6 C73A 106.2(11) . . ?
C54 P6 C73 105.6(7) . . ?
C67 P6 C73 101.6(6) . . ?
C54 P6 S6 113.87(8) . . ?
C67 P6 S6 115.35(8) . . ?
C73A P6 S6 109.0(6) . . ?
C73 P6 S6 115.3(4) . . ?
C91 P7 C79 103.41(11) . . ?
C91 P7 C85 102.21(10) . . ?
C79 P7 C85 105.75(11) . . ?
C91 P7 Cu1 117.78(8) . . ?
C79 P7 Cu1 111.94(8) . . ?
C85 P7 Cu1 114.38(7) . . ?
N2 N1 C1 108.38(17) . . ?
N2 N1 Ni1 124.26(14) . . ?
C1 N1 Ni1 127.12(15) . . ?
N1 N2 N3 110.28(17) . . ?
N1 N2 Cu1 116.40(14) . . ?
N3 N2 Cu1 123.85(14) . . ?
N2 N3 C2 107.47(18) . . ?
N5 N4 C27 108.11(18) . . ?
N5 N4 Ni1 124.06(14) . . ?
C27 N4 Ni1 127.22(15) . . ?
N6 N5 N4 110.39(17) . . ?
N6 N5 Cu1 122.31(14) . . ?
N4 N5 Cu1 116.05(13) . . ?
N5 N6 C28 107.43(18) . . ?
N8 N7 C53 108.21(18) . . ?
N8 N7 Ni1 123.75(14) . . ?
C53 N7 Ni1 128.04(15) . . ?
N7 N8 N9 110.67(17) . . ?
N7 N8 Cu1 114.53(14) . . ?
N9 N8 Cu1 123.37(14) . . ?
N8 N9 C54 106.96(18) . . ?
N1 C1 C2 106.39(19) . . ?
N1 C1 P1 114.92(16) . . ?
C2 C1 P1 138.00(17) . . ?
N3 C2 C1 107.47(19) . . ?
N3 C2 P2 117.23(16) . . ?
C1 C2 P2 134.99(17) . . ?
C8 C3 C4 120.3(7) . . ?
C8 C3 P1 120.5(9) . . ?
C4 C3 P1 119.1(9) . . ?
C5 C4 C3 119.7(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 119.4(8) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C8A C3A C4A 118.3(9) . . ?
C8A C3A P1 124.3(12) . . ?
C4A C3A P1 117.3(11) . . ?
C5A C4A C3A 121.0(10) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C6A C5A C4A 119.7(11) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 120.1(12) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C8A C7A C6A 119.9(11) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C8A C3A 120.9(11) . . ?
C7A C8A H8A 119.5 . . ?
C3A C8A H8A 119.5 . . ?
C10 C9 C14 120.6(6) . . ?
C10 C9 P1 121.6(7) . . ?
C14 C9 P1 117.8(7) . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C14A C9A C10A 120.8(8) . . ?
C14A C9A P1 117.1(10) . . ?
C10A C9A P1 122.1(10) . . ?
C9A C10A C11A 119.7(8) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 118.7(9) . . ?
C12A C11A H11A 120.7 . . ?
C10A C11A H11A 120.7 . . ?
C11A C12A C13A 122.0(9) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C12A C13A C14A 119.8(8) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A C9A 119.0(9) . . ?
C13A C14A H14A 120.5 . . ?
C9A C14A H14A 120.5 . . ?
C20 C15 C16 120.4(7) . . ?
C20 C15 P2 122.7(8) . . ?
C16 C15 P2 116.8(8) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 119.6(8) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20A C15A C16A 120.0(9) . . ?
C20A C15A P2 120.6(10) . . ?
C16A C15A P2 119.4(10) . . ?
C15A C16A C17A 119.5(10) . . ?
C15A C16A H16A 120.3 . . ?
C17A C16A H16A 120.3 . . ?
C18A C17A C16A 120.5(9) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C19A 120.4(9) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A C20A 120.1(10) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A C19A 119.6(10) . . ?
C15A C20A H20A 120.2 . . ?
C19A C20A H20A 120.2 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 P2 118.5(8) . . ?
C26 C21 P2 122.6(8) . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C22A C21A C26A 121.2(8) . . ?
C22A C21A P2 118.7(10) . . ?
C26A C21A P2 120.0(11) . . ?
C21A C22A C23A 119.4(9) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C24A C23A C22A 119.2(9) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23A C24A C25A 120.8(8) . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A H24A 119.6 . . ?
C24A C25A C26A 121.0(8) . . ?
C24A C25A H25A 119.5 . . ?
C26A C25A H25A 119.5 . . ?
C25A C26A C21A 118.3(8) . . ?
C25A C26A H26A 120.9 . . ?
C21A C26A H26A 120.9 . . ?
N4 C27 C28 106.40(19) . . ?
N4 C27 P3 115.22(16) . . ?
C28 C27 P3 138.17(17) . . ?
N6 C28 C27 107.67(19) . . ?
N6 C28 P4 118.13(16) . . ?
C27 C28 P4 133.85(17) . . ?
C30 C29 C34 118.5(7) . . ?
C30 C29 P3 119.2(8) . . ?
C34 C29 P3 122.3(8) . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.8(8) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.8(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.0(9) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.7(8) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C30A C29A C34A 120.9(10) . . ?
C30A C29A P3 118.3(11) . . ?
C34A C29A P3 120.8(12) . . ?
C29A C30A C31A 119.9(10) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C32A 118.8(11) . . ?
C30A C31A H31A 120.6 . . ?
C32A C31A H31A 120.6 . . ?
C33A C32A C31A 120.8(13) . . ?
C33A C32A H32A 119.6 . . ?
C31A C32A H32A 119.6 . . ?
C34A C33A C32A 120.5(13) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C33A C34A C29A 119.1(12) . . ?
C33A C34A H34A 120.4 . . ?
C29A C34A H34A 120.4 . . ?
C40 C35 C36 122.0(5) . . ?
C40 C35 P3 118.2(7) . . ?
C36 C35 P3 119.7(7) . . ?
C37 C36 C35 118.3(6) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 119.2(6) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40A C35A C36A 118.4(8) . . ?
C40A C35A P3 119.0(10) . . ?
C36A C35A P3 122.6(11) . . ?
C35A C36A C37A 121.0(9) . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A H36A 119.5 . . ?
C38A C37A C36A 118.8(9) . . ?
C38A C37A H37A 120.6 . . ?
C36A C37A H37A 120.6 . . ?
C37A C38A C39A 121.9(9) . . ?
C37A C38A H38A 119.0 . . ?
C39A C38A H38A 119.0 . . ?
C38A C39A C40A 118.4(9) . . ?
C38A C39A H39A 120.8 . . ?
C40A C39A H39A 120.8 . . ?
C35A C40A C39A 121.3(9) . . ?
C35A C40A H40A 119.3 . . ?
C39A C40A H40A 119.3 . . ?
C42 C41 C46 117.1(5) . . ?
C42 C41 P4 119.3(6) . . ?
C46 C41 P4 123.6(7) . . ?
C41 C42 C43 121.5(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 119.8(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.3(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 121.2(6) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C42A C41A C46A 121.9(8) . . ?
C42A C41A P4 117.8(10) . . ?
C46A C41A P4 120.0(10) . . ?
C41A C42A C43A 118.9(10) . . ?
C41A C42A H42A 120.6 . . ?
C43A C42A H42A 120.6 . . ?
C44A C43A C42A 120.5(12) . . ?
C44A C43A H43A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C43A C44A C45A 120.3(14) . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A H44A 119.8 . . ?
C44A C45A C46A 119.8(12) . . ?
C44A C45A H45A 120.1 . . ?
C46A C45A H45A 120.1 . . ?
C41A C46A C45A 118.7(10) . . ?
C41A C46A H46A 120.7 . . ?
C45A C46A H46A 120.7 . . ?
C52 C47 C48 118.7(7) . . ?
C52 C47 P4 120.9(8) . . ?
C48 C47 P4 119.6(7) . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.7(6) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C49 119.5(7) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 121.2(8) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 119.8(8) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C52A C47A C48A 119.2(10) . . ?
C52A C47A P4 123.5(12) . . ?
C48A C47A P4 116.6(10) . . ?
C49A C48A C47A 119.2(9) . . ?
C49A C48A H48A 120.4 . . ?
C47A C48A H48A 120.4 . . ?
C50A C49A C48A 120.1(10) . . ?
C50A C49A H49A 119.9 . . ?
C48A C49A H49A 119.9 . . ?
C51A C50A C49A 121.3(10) . . ?
C51A C50A H50A 119.4 . . ?
C49A C50A H50A 119.4 . . ?
C50A C51A C52A 118.9(12) . . ?
C50A C51A H51A 120.5 . . ?
C52A C51A H51A 120.5 . . ?
C51A C52A C47A 120.2(12) . . ?
C51A C52A H52A 119.9 . . ?
C47A C52A H52A 119.9 . . ?
N7 C53 C54 106.18(19) . . ?
N7 C53 P5 115.69(16) . . ?
C54 C53 P5 137.71(17) . . ?
N9 C54 C53 107.97(19) . . ?
N9 C54 P6 119.98(17) . . ?
C53 C54 P6 131.83(17) . . ?
C56 C55 C60 120.6(5) . . ?
C56 C55 P5 121.0(8) . . ?
C60 C55 P5 118.2(7) . . ?
C55 C56 C57 120.3(6) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.0(6) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C59 C58 C57 120.8(6) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 120.4(6) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 118.9(6) . . ?
C55 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C56A C55A C60A 118.4(8) . . ?
C56A C55A P5 121.4(11) . . ?
C60A C55A P5 119.9(12) . . ?
C57A C56A C55A 119.4(10) . . ?
C57A C56A H56A 120.3 . . ?
C55A C56A H56A 120.3 . . ?
C58A C57A C56A 120.6(10) . . ?
C58A C57A H57A 119.7 . . ?
C56A C57A H57A 119.7 . . ?
C59A C58A C57A 121.5(10) . . ?
C59A C58A H58A 119.3 . . ?
C57A C58A H58A 119.3 . . ?
C58A C59A C60A 117.9(9) . . ?
C58A C59A H59A 121.1 . . ?
C60A C59A H59A 121.1 . . ?
C59A C60A C55A 122.1(9) . . ?
C59A C60A H60A 118.9 . . ?
C55A C60A H60A 118.9 . . ?
C62 C61 C66 120.3(2) . . ?
C62 C61 P5 121.90(19) . . ?
C66 C61 P5 117.82(18) . . ?
C63 C62 C61 119.6(2) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.6(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 119.6(3) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C61 119.6(2) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C68 C67 C72 119.9(2) . . ?
C68 C67 P6 119.40(18) . . ?
C72 C67 P6 120.62(18) . . ?
C67 C68 C69 119.8(2) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 119.8(2) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 120.9(2) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C70 119.6(2) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 120.1(2) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C74 C73 C78 118.2(6) . . ?
C74 C73 P6 118.5(7) . . ?
C78 C73 P6 122.9(7) . . ?
C75 C74 C73 121.4(6) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C74 118.9(6) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C77 C76 C75 120.2(6) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 120.9(6) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 120.3(6) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
C74A C73A C78A 120.7(9) . . ?
C74A C73A P6 117.8(10) . . ?
C78A C73A P6 121.3(11) . . ?
C75A C74A C73A 118.5(9) . . ?
C75A C74A H74A 120.8 . . ?
C73A C74A H74A 120.8 . . ?
C74A C75A C76A 120.8(9) . . ?
C74A C75A H75A 119.6 . . ?
C76A C75A H75A 119.6 . . ?
C77A C76A C75A 120.6(9) . . ?
C77A C76A H76A 119.7 . . ?
C75A C76A H76A 119.7 . . ?
C76A C77A C78A 118.7(9) . . ?
C76A C77A H77A 120.6 . . ?
C78A C77A H77A 120.6 . . ?
C73A C78A C77A 120.5(10) . . ?
C73A C78A H78A 119.7 . . ?
C77A C78A H78A 119.7 . . ?
C84 C79 C80 119.3(2) . . ?
C84 C79 P7 124.55(19) . . ?
C80 C79 P7 116.15(18) . . ?
C81 C80 C79 119.8(2) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 C80 120.7(3) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C83 C82 C81 119.8(3) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.3(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 120.2(3) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C90 C85 C86 118.7(2) . . ?
C90 C85 P7 123.05(18) . . ?
C86 C85 P7 118.12(18) . . ?
C87 C86 C85 120.3(2) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C88 C87 C86 120.4(2) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C89 120.0(2) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C90 119.8(2) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C85 C90 C89 120.8(2) . . ?
C85 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C96 C91 C92 119.5(2) . . ?
C96 C91 P7 118.96(17) . . ?
C92 C91 P7 121.37(18) . . ?
C93 C92 C91 120.0(2) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.2(2) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 120.3(2) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 119.8(2) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C91 C96 C95 120.2(2) . . ?
C91 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C102 O1 C99 111.4(6) . . ?
O1 C99 C100 106.0(5) . . ?
O1 C99 H99A 110.5 . . ?
C100 C99 H99A 110.5 . . ?
O1 C99 H99B 110.5 . . ?
C100 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
C99 C100 C101 101.9(5) . . ?
C99 C100 H10B 111.4 . . ?
C101 C100 H10B 111.4 . . ?
C99 C100 H10C 111.4 . . ?
C101 C100 H10C 111.4 . . ?
H10B C100 H10C 109.2 . . ?
C102 C101 C100 102.3(6) . . ?
C102 C101 H10D 111.3 . . ?
C100 C101 H10D 111.3 . . ?
C102 C101 H10E 111.3 . . ?
C100 C101 H10E 111.3 . . ?
H10D C101 H10E 109.2 . . ?
O1 C102 C101 106.1(6) . . ?
O1 C102 H10F 110.5 . . ?
C101 C102 H10F 110.5 . . ?
O1 C102 H10G 110.5 . . ?
C101 C102 H10G 110.5 . . ?
H10F C102 H10G 108.7 . . ?
C202 O1A C99A 110.4(10) . . ?
O1A C99A C200 107.5(9) . . ?
O1A C99A H99C 110.2 . . ?
C200 C99A H99C 110.2 . . ?
O1A C99A H99D 110.2 . . ?
C200 C99A H99D 110.2 . . ?
H99C C99A H99D 108.5 . . ?
C99A C200 C201 100.9(10) . . ?
C99A C200 H20B 111.6 . . ?
C201 C200 H20B 111.6 . . ?
C99A C200 H20C 111.6 . . ?
C201 C200 H20C 111.6 . . ?
H20B C200 H20C 109.4 . . ?
C200 C201 C202 101.2(11) . . ?
C200 C201 H20D 111.5 . . ?
C202 C201 H20D 111.5 . . ?
C200 C201 H20E 111.5 . . ?
C202 C201 H20E 111.5 . . ?
H20D C201 H20E 109.3 . . ?
O1A C202 C201 103.1(11) . . ?
O1A C202 H20F 111.2 . . ?
C201 C202 H20F 111.2 . . ?
O1A C202 H20G 111.2 . . ?
C201 C202 H20G 111.2 . . ?
H20F C202 H20G 109.1 . . ?
C302 O1B C99B 110.0(7) . . ?
O1B C99B C300 108.6(7) . . ?
O1B C99B H99E 110.0 . . ?
C300 C99B H99E 110.0 . . ?
O1B C99B H99F 110.0 . . ?
C300 C99B H99F 110.0 . . ?
H99E C99B H99F 108.3 . . ?
C99B C300 C301 98.6(7) . . ?
C99B C300 H30B 112.0 . . ?
C301 C300 H30B 112.0 . . ?
C99B C300 H30C 112.0 . . ?
C301 C300 H30C 112.0 . . ?
H30B C300 H30C 109.7 . . ?
C300 C301 C302 102.6(8) . . ?
C300 C301 H30D 111.2 . . ?
C302 C301 H30D 111.2 . . ?
C300 C301 H30E 111.2 . . ?
C302 C301 H30E 111.2 . . ?
H30D C301 H30E 109.2 . . ?
O1B C302 C301 103.9(8) . . ?
O1B C302 H30F 111.0 . . ?
C301 C302 H30F 111.0 . . ?
O1B C302 H30G 111.0 . . ?
C301 C302 H30G 111.0 . . ?
H30F C302 H30G 109.0 . . ?
Cl5 C120 Cl6 108.2(13) . . ?
Cl5 C120 H12X 110.1 . . ?
Cl6 C120 H12X 110.1 . . ?
Cl5 C120 H12Z 110.1 . . ?
Cl6 C120 H12Z 110.1 . . ?
H12X C120 H12Z 108.4 . . ?
C106 O2 C103 109.7(4) . . ?
O2 C103 C104 107.6(4) . . ?
O2 C103 H10N 110.2 . . ?
C104 C103 H10N 110.2 . . ?
O2 C103 H10O 110.2 . . ?
C104 C103 H10O 110.2 . . ?
H10N C103 H10O 108.5 . . ?
C103 C104 C105 96.4(4) . . ?
C103 C104 H10L 112.5 . . ?
C105 C104 H10L 112.5 . . ?
C103 C104 H10M 112.5 . . ?
C105 C104 H10M 112.5 . . ?
H10L C104 H10M 110.0 . . ?
C106 C105 C104 100.5(5) . . ?
C106 C105 H10H 111.7 . . ?
C104 C105 H10H 111.7 . . ?
C106 C105 H10I 111.7 . . ?
C104 C105 H10I 111.7 . . ?
H10H C105 H10I 109.4 . . ?
O2 C106 C105 103.0(5) . . ?
O2 C106 H10J 111.2 . . ?
C105 C106 H10J 111.2 . . ?
O2 C106 H10K 111.2 . . ?
C105 C106 H10K 111.2 . . ?
H10J C106 H10K 109.1 . . ?
C206 O2A C203 110.0(11) . . ?
O2A C203 C204 101.2(12) . . ?
O2A C203 H20H 111.5 . . ?
C204 C203 H20H 111.5 . . ?
O2A C203 H20I 111.5 . . ?
C204 C203 H20I 111.5 . . ?
H20H C203 H20I 109.3 . . ?
C205 C204 C203 99.2(12) . . ?
C205 C204 H20J 111.9 . . ?
C203 C204 H20J 111.9 . . ?
C205 C204 H20K 111.9 . . ?
C203 C204 H20K 111.9 . . ?
H20J C204 H20K 109.6 . . ?
C206 C205 C204 96(2) . . ?
C206 C205 H20L 112.5 . . ?
C204 C205 H20L 112.5 . . ?
C206 C205 H20M 112.5 . . ?
C204 C205 H20M 112.5 . . ?
H20L C205 H20M 110.1 . . ?
O2A C206 C205 103.5(11) . . ?
O2A C206 H20N 111.1 . . ?
C205 C206 H20N 111.1 . . ?
O2A C206 H20O 111.1 . . ?
C205 C206 H20O 111.1 . . ?
H20N C206 H20O 109.0 . . ?
Cl7 C121 Cl8 103.6(12) . . ?
Cl7 C121 H12V 111.0 . . ?
Cl8 C121 H12V 111.0 . . ?
Cl7 C121 H12W 111.0 . . ?
Cl8 C121 H12W 111.0 . . ?
H12V C121 H12W 109.0 . . ?
Cl10 C122 Cl9 98.7(13) . . ?
Cl10 C122 H12T 112.0 . . ?
Cl9 C122 H12T 112.0 . . ?
Cl10 C122 H12U 112.0 . . ?
Cl9 C122 H12U 112.0 . . ?
H12T C122 H12U 109.7 . . ?
C110 O3 C107 112.0(7) . . ?
O3 C107 C108 108.3(6) . . ?
O3 C107 H10P 110.0 . . ?
C108 C107 H10P 110.0 . . ?
O3 C107 H10Q 110.0 . . ?
C108 C107 H10Q 110.0 . . ?
H10P C107 H10Q 108.4 . . ?
C109 C108 C107 98.5(7) . . ?
C109 C108 H10R 112.1 . . ?
C107 C108 H10R 112.1 . . ?
C109 C108 H10S 112.1 . . ?
C107 C108 H10S 112.1 . . ?
H10R C108 H10S 109.7 . . ?
C108 C109 C110 104.1(7) . . ?
C108 C109 H10T 110.9 . . ?
C110 C109 H10T 110.9 . . ?
C108 C109 H10U 110.9 . . ?
C110 C109 H10U 110.9 . . ?
H10T C109 H10U 109.0 . . ?
O3 C110 C109 102.2(7) . . ?
O3 C110 H11B 111.3 . . ?
C109 C110 H11B 111.3 . . ?
O3 C110 H11C 111.3 . . ?
C109 C110 H11C 111.3 . . ?
H11B C110 H11C 109.2 . . ?
C210 O3A C207 109.7(8) . . ?
O3A C207 C208 107.0(8) . . ?
O3A C207 H20P 110.3 . . ?
C208 C207 H20P 110.3 . . ?
O3A C207 H20Q 110.3 . . ?
C208 C207 H20Q 110.3 . . ?
H20P C207 H20Q 108.6 . . ?
C207 C208 C209 103.6(8) . . ?
C207 C208 H20R 111.0 . . ?
C209 C208 H20R 111.0 . . ?
C207 C208 H20S 111.0 . . ?
C209 C208 H20S 111.0 . . ?
H20R C208 H20S 109.0 . . ?
C208 C209 C210 99.4(8) . . ?
C208 C209 H20T 111.9 . . ?
C210 C209 H20T 111.9 . . ?
C208 C209 H20U 111.9 . . ?
C210 C209 H20U 111.9 . . ?
H20T C209 H20U 109.6 . . ?
O3A C210 C209 104.4(9) . . ?
O3A C210 H21A 110.9 . . ?
C209 C210 H21A 110.9 . . ?
O3A C210 H21B 110.9 . . ?
C209 C210 H21B 110.9 . . ?
H21A C210 H21B 108.9 . . ?
C307 O3B C310 106.1(8) . . ?
O3B C307 C308 110.1(6) . . ?
O3B C307 H30H 109.6 . . ?
C308 C307 H30H 109.6 . . ?
O3B C307 H30I 109.6 . . ?
C308 C307 H30I 109.6 . . ?
H30H C307 H30I 108.2 . . ?
C307 C308 C309 101.2(7) . . ?
C307 C308 H30J 111.5 . . ?
C309 C308 H30J 111.5 . . ?
C307 C308 H30K 111.5 . . ?
C309 C308 H30K 111.5 . . ?
H30J C308 H30K 109.4 . . ?
C308 C309 C310 103.3(8) . . ?
C308 C309 H30L 111.1 . . ?
C310 C309 H30L 111.1 . . ?
C308 C309 H30M 111.1 . . ?
C310 C309 H30M 111.1 . . ?
H30L C309 H30M 109.1 . . ?
O3B C310 C309 101.1(8) . . ?
O3B C310 H31B 111.6 . . ?
C309 C310 H31B 111.6 . . ?
O3B C310 H31C 111.6 . . ?
C309 C310 H31C 111.6 . . ?
H31B C310 H31C 109.4 . . ?
C410 O3C C407 109.7(4) . . ?
O3C C407 C408 107.6(4) . . ?
O3C C407 H40B 110.2 . . ?
C408 C407 H40B 110.2 . . ?
O3C C407 H40C 110.2 . . ?
C408 C407 H40C 110.2 . . ?
H40B C407 H40C 108.5 . . ?
C407 C408 C409 96.4(4) . . ?
C407 C408 H40D 112.5 . . ?
C409 C408 H40D 112.5 . . ?
C407 C408 H40E 112.5 . . ?
C409 C408 H40E 112.5 . . ?
H40D C408 H40E 110.0 . . ?
C410 C409 C408 100.5(5) . . ?
C410 C409 H40F 111.7 . . ?
C408 C409 H40F 111.7 . . ?
C410 C409 H40G 111.7 . . ?
C408 C409 H40G 111.7 . . ?
H40F C409 H40G 109.4 . . ?
O3C C410 C409 103.0(5) . . ?
O3C C410 H41B 111.2 . . ?
C409 C410 H41B 111.2 . . ?
O3C C410 H41C 111.2 . . ?
C409 C410 H41C 111.2 . . ?
H41B C410 H41C 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.2(2) . . . . ?
Ni1 N1 N2 N3 -174.95(14) . . . . ?
C1 N1 N2 Cu1 147.61(14) . . . . ?
Ni1 N1 N2 Cu1 -27.1(2) . . . . ?
N1 N2 N3 C2 0.0(2) . . . . ?
Cu1 N2 N3 C2 -144.95(15) . . . . ?
C27 N4 N5 N6 -0.4(2) . . . . ?
Ni1 N4 N5 N6 -172.01(14) . . . . ?
C27 N4 N5 Cu1 144.30(15) . . . . ?
Ni1 N4 N5 Cu1 -27.3(2) . . . . ?
N4 N5 N6 C28 0.3(2) . . . . ?
Cu1 N5 N6 C28 -141.88(16) . . . . ?
C53 N7 N8 N9 -1.0(2) . . . . ?
Ni1 N7 N8 N9 179.06(14) . . . . ?
C53 N7 N8 Cu1 143.92(14) . . . . ?
Ni1 N7 N8 Cu1 -36.0(2) . . . . ?
N7 N8 N9 C54 0.4(2) . . . . ?
Cu1 N8 N9 C54 -140.87(16) . . . . ?
N2 N1 C1 C2 0.3(2) . . . . ?
Ni1 N1 C1 C2 174.87(14) . . . . ?
N2 N1 C1 P1 -171.94(14) . . . . ?
Ni1 N1 C1 P1 2.6(2) . . . . ?
C9 P1 C1 N1 141.4(6) . . . . ?
C9A P1 C1 N1 135.9(8) . . . . ?
C3 P1 C1 N1 -104.1(12) . . . . ?
C3A P1 C1 N1 -103.2(16) . . . . ?
S1 P1 C1 N1 18.43(17) . . . . ?
C9 P1 C1 C2 -27.5(6) . . . . ?
C9A P1 C1 C2 -33.0(8) . . . . ?
C3 P1 C1 C2 87.0(12) . . . . ?
C3A P1 C1 C2 87.9(16) . . . . ?
S1 P1 C1 C2 -150.5(2) . . . . ?
N2 N3 C2 C1 0.2(2) . . . . ?
N2 N3 C2 P2 174.72(14) . . . . ?
N1 C1 C2 N3 -0.3(2) . . . . ?
P1 C1 C2 N3 169.16(19) . . . . ?
N1 C1 C2 P2 -173.43(18) . . . . ?
P1 C1 C2 P2 -3.9(4) . . . . ?
C15A P2 C2 N3 -79.8(6) . . . . ?
C15 P2 C2 N3 -85.2(5) . . . . ?
C21A P2 C2 N3 24.5(7) . . . . ?
C21 P2 C2 N3 30.0(5) . . . . ?
S2 P2 C2 N3 151.66(15) . . . . ?
C15A P2 C2 C1 92.8(6) . . . . ?
C15 P2 C2 C1 87.4(5) . . . . ?
C21A P2 C2 C1 -162.9(7) . . . . ?
C21 P2 C2 C1 -157.5(5) . . . . ?
S2 P2 C2 C1 -35.7(3) . . . . ?
C9 P1 C3 C8 82(3) . . . . ?
C1 P1 C3 C8 -34(4) . . . . ?
S1 P1 C3 C8 -154(3) . . . . ?
C9 P1 C3 C4 -96(3) . . . . ?
C1 P1 C3 C4 148(3) . . . . ?
S1 P1 C3 C4 29(3) . . . . ?
C8 C3 C4 C5 -1(4) . . . . ?
P1 C3 C4 C5 177.3(18) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C6 C7 C8 C3 -2(3) . . . . ?
C4 C3 C8 C7 1(4) . . . . ?
P1 C3 C8 C7 -176.4(19) . . . . ?
C9A P1 C3A C8A 68(5) . . . . ?
C1 P1 C3A C8A -49(5) . . . . ?
S1 P1 C3A C8A -168(4) . . . . ?
C9A P1 C3A C4A -109(4) . . . . ?
C1 P1 C3A C4A 134(3) . . . . ?
S1 P1 C3A C4A 15(5) . . . . ?
C8A C3A C4A C5A -1(6) . . . . ?
P1 C3A C4A C5A 176(2) . . . . ?
C3A C4A C5A C6A -1(4) . . . . ?
C4A C5A C6A C7A 3(3) . . . . ?
C5A C6A C7A C8A -3(3) . . . . ?
C6A C7A C8A C3A 1(4) . . . . ?
C4A C3A C8A C7A 1(6) . . . . ?
P1 C3A C8A C7A -176(3) . . . . ?
C1 P1 C9 C10 124.0(16) . . . . ?
C3 P1 C9 C10 6(2) . . . . ?
S1 P1 C9 C10 -117.5(16) . . . . ?
C1 P1 C9 C14 -55.8(18) . . . . ?
C3 P1 C9 C14 -173.9(15) . . . . ?
S1 P1 C9 C14 62.7(18) . . . . ?
C14 C9 C10 C11 1(2) . . . . ?
P1 C9 C10 C11 -179.0(14) . . . . ?
C9 C10 C11 C12 0.5(18) . . . . ?
C10 C11 C12 C13 -1.8(13) . . . . ?
C11 C12 C13 C14 1.9(12) . . . . ?
C12 C13 C14 C9 -0.6(16) . . . . ?
C10 C9 C14 C13 -1(2) . . . . ?
P1 C9 C14 C13 179.1(12) . . . . ?
C1 P1 C9A C14A -62(2) . . . . ?
C3A P1 C9A C14A 178(2) . . . . ?
S1 P1 C9A C14A 53(2) . . . . ?
C1 P1 C9A C10A 121(2) . . . . ?
C3A P1 C9A C10A 0(3) . . . . ?
S1 P1 C9A C10A -124(2) . . . . ?
C14A C9A C10A C11A 3(3) . . . . ?
P1 C9A C10A C11A -179.1(19) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C10A C11A C12A C13A -3.1(18) . . . . ?
C11A C12A C13A C14A 2.4(16) . . . . ?
C12A C13A C14A C9A 1(2) . . . . ?
C10A C9A C14A C13A -4(3) . . . . ?
P1 C9A C14A C13A 178.3(16) . . . . ?
C2 P2 C15 C20 29.8(7) . . . . ?
C21 P2 C15 C20 -83.1(12) . . . . ?
S2 P2 C15 C20 154.4(6) . . . . ?
C2 P2 C15 C16 -151.4(6) . . . . ?
C21 P2 C15 C16 95.8(12) . . . . ?
S2 P2 C15 C16 -26.7(8) . . . . ?
C20 C15 C16 C17 1.4(10) . . . . ?
P2 C15 C16 C17 -177.4(7) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C16 C15 C20 C19 -1.4(10) . . . . ?
P2 C15 C20 C19 177.4(9) . . . . ?
C18 C19 C20 C15 0.4(10) . . . . ?
C2 P2 C15A C20A 25.7(7) . . . . ?
C21A P2 C15A C20A -82.2(14) . . . . ?
S2 P2 C15A C20A 155.1(5) . . . . ?
C2 P2 C15A C16A -153.8(5) . . . . ?
C21A P2 C15A C16A 98.4(14) . . . . ?
S2 P2 C15A C16A -24.3(8) . . . . ?
C20A C15A C16A C17A -0.1(3) . . . . ?
P2 C15A C16A C17A 179.4(10) . . . . ?
C15A C16A C17A C18A 0.0(3) . . . . ?
C16A C17A C18A C19A 0.1(6) . . . . ?
C17A C18A C19A C20A -0.1(8) . . . . ?
C16A C15A C20A C19A 0.1(6) . . . . ?
P2 C15A C20A C19A -179.4(10) . . . . ?
C18A C19A C20A C15A 0.0(8) . . . . ?
C2 P2 C21 C22 100(2) . . . . ?
C15 P2 C21 C22 -149.7(18) . . . . ?
S2 P2 C21 C22 -25(2) . . . . ?
C2 P2 C21 C26 -84(2) . . . . ?
C15 P2 C21 C26 26(3) . . . . ?
S2 P2 C21 C26 150.8(19) . . . . ?
C26 C21 C22 C23 1(3) . . . . ?
P2 C21 C22 C23 177.3(16) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 1.5(15) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
P2 C21 C26 C25 -175.5(17) . . . . ?
C2 P2 C21A C22A 98(3) . . . . ?
C15A P2 C21A C22A -151(3) . . . . ?
S2 P2 C21A C22A -29(3) . . . . ?
C2 P2 C21A C26A -86(3) . . . . ?
C15A P2 C21A C26A 25(3) . . . . ?
S2 P2 C21A C26A 147(2) . . . . ?
C26A C21A C22A C23A -2(4) . . . . ?
P2 C21A C22A C23A 174(2) . . . . ?
C21A C22A C23A C24A 0(3) . . . . ?
C22A C23A C24A C25A 0.0(19) . . . . ?
C23A C24A C25A C26A 2(2) . . . . ?
C24A C25A C26A C21A -4(3) . . . . ?
C22A C21A C26A C25A 4(4) . . . . ?
P2 C21A C26A C25A -172(2) . . . . ?
N5 N4 C27 C28 0.4(2) . . . . ?
Ni1 N4 C27 C28 171.67(15) . . . . ?
N5 N4 C27 P3 -175.35(14) . . . . ?
Ni1 N4 C27 P3 -4.1(2) . . . . ?
C35 P3 C27 N4 143.1(5) . . . . ?
C35A P3 C27 N4 138.0(7) . . . . ?
C29A P3 C27 N4 -102.8(6) . . . . ?
C29 P3 C27 N4 -100.2(4) . . . . ?
S3 P3 C27 N4 22.15(18) . . . . ?
C35 P3 C27 C28 -30.8(5) . . . . ?
C35A P3 C27 C28 -35.9(7) . . . . ?
C29A P3 C27 C28 83.3(6) . . . . ?
C29 P3 C27 C28 85.9(5) . . . . ?
S3 P3 C27 C28 -151.8(2) . . . . ?
N5 N6 C28 C27 0.0(2) . . . . ?
N5 N6 C28 P4 174.07(15) . . . . ?
N4 C27 C28 N6 -0.3(2) . . . . ?
P3 C27 C28 N6 174.0(2) . . . . ?
N4 C27 C28 P4 -172.99(18) . . . . ?
P3 C27 C28 P4 1.3(4) . . . . ?
C47 P4 C28 N6 -83.5(7) . . . . ?
C47A P4 C28 N6 -85.2(10) . . . . ?
C41A P4 C28 N6 26.5(6) . . . . ?
C41 P4 C28 N6 25.9(4) . . . . ?
S4 P4 C28 N6 150.60(15) . . . . ?
C47 P4 C28 C27 88.7(7) . . . . ?
C47A P4 C28 C27 86.9(10) . . . . ?
C41A P4 C28 C27 -161.3(6) . . . . ?
C41 P4 C28 C27 -162.0(4) . . . . ?
S4 P4 C28 C27 -37.3(3) . . . . ?
C27 P3 C29 C30 144.5(7) . . . . ?
C35 P3 C29 C30 -96.7(9) . . . . ?
S3 P3 C29 C30 25.1(8) . . . . ?
C27 P3 C29 C34 -36.3(7) . . . . ?
C35 P3 C29 C34 82.6(9) . . . . ?
S3 P3 C29 C34 -155.6(6) . . . . ?
C34 C29 C30 C31 -1.7(9) . . . . ?
P3 C29 C30 C31 177.6(7) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C30 C31 C32 C33 1.3(11) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C32 C33 C34 C29 -0.3(10) . . . . ?
C30 C29 C34 C33 1.8(9) . . . . ?
P3 C29 C34 C33 -177.5(8) . . . . ?
C27 P3 C29A C30A 156.9(7) . . . . ?
C35A P3 C29A C30A -86.1(13) . . . . ?
S3 P3 C29A C30A 36.4(10) . . . . ?
C27 P3 C29A C34A -23.6(9) . . . . ?
C35A P3 C29A C34A 93.3(13) . . . . ?
S3 P3 C29A C34A -144.2(8) . . . . ?
C34A C29A C30A C31A 0.0(3) . . . . ?
P3 C29A C30A C31A 179.5(11) . . . . ?
C29A C30A C31A C32A 0.0(3) . . . . ?
C30A C31A C32A C33A 0.1(7) . . . . ?
C31A C32A C33A C34A -0.2(9) . . . . ?
C32A C33A C34A C29A 0.2(9) . . . . ?
C30A C29A C34A C33A -0.1(6) . . . . ?
P3 C29A C34A C33A -179.5(12) . . . . ?
C27 P3 C35 C40 -64.7(13) . . . . ?
C29 P3 C35 C40 177.2(12) . . . . ?
S3 P3 C35 C40 54.3(14) . . . . ?
C27 P3 C35 C36 119.7(12) . . . . ?
C29 P3 C35 C36 1.6(15) . . . . ?
S3 P3 C35 C36 -121.3(12) . . . . ?
C40 C35 C36 C37 0(2) . . . . ?
P3 C35 C36 C37 175.5(10) . . . . ?
C35 C36 C37 C38 2.9(15) . . . . ?
C36 C37 C38 C39 -2.3(13) . . . . ?
C37 C38 C39 C40 -1.2(13) . . . . ?
C36 C35 C40 C39 -4(2) . . . . ?
P3 C35 C40 C39 -179.0(9) . . . . ?
C38 C39 C40 C35 4.1(15) . . . . ?
C27 P3 C35A C40A -53(2) . . . . ?
C29A P3 C35A C40A -171.1(17) . . . . ?
S3 P3 C35A C40A 62(2) . . . . ?
C27 P3 C35A C36A 125.8(19) . . . . ?
C29A P3 C35A C36A 8(2) . . . . ?
S3 P3 C35A C36A -118.5(19) . . . . ?
C40A C35A C36A C37A 0(3) . . . . ?
P3 C35A C36A C37A -179.4(16) . . . . ?
C35A C36A C37A C38A -3(3) . . . . ?
C36A C37A C38A C39A 2(2) . . . . ?
C37A C38A C39A C40A 0.8(19) . . . . ?
C36A C35A C40A C39A 4(3) . . . . ?
P3 C35A C40A C39A -177.3(14) . . . . ?
C38A C39A C40A C35A -4(2) . . . . ?
C28 P4 C41 C42 104.2(6) . . . . ?
C47 P4 C41 C42 -147.2(7) . . . . ?
S4 P4 C41 C42 -22.0(8) . . . . ?
C28 P4 C41 C46 -77.7(8) . . . . ?
C47 P4 C41 C46 31.0(9) . . . . ?
S4 P4 C41 C46 156.2(7) . . . . ?
C46 C41 C42 C43 -3.2(11) . . . . ?
P4 C41 C42 C43 175.1(6) . . . . ?
C41 C42 C43 C44 0.5(11) . . . . ?
C42 C43 C44 C45 2.2(12) . . . . ?
C43 C44 C45 C46 -2.1(13) . . . . ?
C44 C45 C46 C41 -0.6(12) . . . . ?
C42 C41 C46 C45 3.2(11) . . . . ?
P4 C41 C46 C45 -174.9(5) . . . . ?
C28 P4 C41A C42A 84.9(6) . . . . ?
C47A P4 C41A C42A -164.3(8) . . . . ?
S4 P4 C41A C42A -41.0(7) . . . . ?
C28 P4 C41A C46A -101.0(7) . . . . ?
C47A P4 C41A C46A 9.7(10) . . . . ?
S4 P4 C41A C46A 133.0(7) . . . . ?
C46A C41A C42A C43A 0.0(3) . . . . ?
P4 C41A C42A C43A 173.9(9) . . . . ?
C41A C42A C43A C44A -0.1(3) . . . . ?
C42A C43A C44A C45A 0.3(7) . . . . ?
C43A C44A C45A C46A -0.3(8) . . . . ?
C42A C41A C46A C45A 0.0(6) . . . . ?
P4 C41A C46A C45A -173.8(8) . . . . ?
C44A C45A C46A C41A 0.2(8) . . . . ?
C28 P4 C47 C52 33.2(18) . . . . ?
C41 P4 C47 C52 -77.1(18) . . . . ?
S4 P4 C47 C52 159.1(15) . . . . ?
C28 P4 C47 C48 -157.1(13) . . . . ?
C41 P4 C47 C48 92.6(14) . . . . ?
S4 P4 C47 C48 -31.1(17) . . . . ?
C52 C47 C48 C49 -5(2) . . . . ?
P4 C47 C48 C49 -174.9(9) . . . . ?
C47 C48 C49 C50 1.7(14) . . . . ?
C48 C49 C50 C51 0.6(11) . . . . ?
C49 C50 C51 C52 0.4(16) . . . . ?
C50 C51 C52 C47 -4(2) . . . . ?
C48 C47 C52 C51 6(3) . . . . ?
P4 C47 C52 C51 175.8(14) . . . . ?
C28 P4 C47A C52A 30(3) . . . . ?
C41A P4 C47A C52A -81(3) . . . . ?
S4 P4 C47A C52A 156(2) . . . . ?
C28 P4 C47A C48A -140.5(19) . . . . ?
C41A P4 C47A C48A 108(2) . . . . ?
S4 P4 C47A C48A -15(3) . . . . ?
C52A C47A C48A C49A 11(4) . . . . ?
P4 C47A C48A C49A -177.8(14) . . . . ?
C47A C48A C49A C50A -3(2) . . . . ?
C48A C49A C50A C51A -3.1(19) . . . . ?
C49A C50A C51A C52A 2(2) . . . . ?
C50A C51A C52A C47A 6(3) . . . . ?
C48A C47A C52A C51A -12(4) . . . . ?
P4 C47A C52A C51A 177(2) . . . . ?
N8 N7 C53 C54 1.2(2) . . . . ?
Ni1 N7 C53 C54 -178.87(14) . . . . ?
N8 N7 C53 P5 -172.75(14) . . . . ?
Ni1 N7 C53 P5 7.2(2) . . . . ?
C61 P5 C53 N7 136.55(17) . . . . ?
C55 P5 C53 N7 -104.9(8) . . . . ?
C55A P5 C53 N7 -104.7(12) . . . . ?
S5 P5 C53 N7 16.28(18) . . . . ?
C61 P5 C53 C54 -34.8(3) . . . . ?
C55 P5 C53 C54 83.7(8) . . . . ?
C55A P5 C53 C54 84.0(12) . . . . ?
S5 P5 C53 C54 -155.0(2) . . . . ?
N8 N9 C54 C53 0.4(2) . . . . ?
N8 N9 C54 P6 175.61(15) . . . . ?
N7 C53 C54 N9 -1.0(2) . . . . ?
P5 C53 C54 N9 170.89(19) . . . . ?
N7 C53 C54 P6 -175.42(17) . . . . ?
P5 C53 C54 P6 -3.6(4) . . . . ?
C67 P6 C54 N9 -91.62(19) . . . . ?
C73A P6 C54 N9 20.9(9) . . . . ?
C73 P6 C54 N9 14.8(6) . . . . ?
S6 P6 C54 N9 142.28(16) . . . . ?
C67 P6 C54 C53 82.3(2) . . . . ?
C73A P6 C54 C53 -165.2(9) . . . . ?
C73 P6 C54 C53 -171.3(6) . . . . ?
S6 P6 C54 C53 -43.8(2) . . . . ?
C53 P5 C55 C56 -0.2(18) . . . . ?
C61 P5 C55 C56 118.5(15) . . . . ?
S5 P5 C55 C56 -119.6(15) . . . . ?
C53 P5 C55 C60 174.3(12) . . . . ?
C61 P5 C55 C60 -67.1(15) . . . . ?
S5 P5 C55 C60 54.9(16) . . . . ?
C60 C55 C56 C57 -2(2) . . . . ?
P5 C55 C56 C57 172.7(14) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C59 1.4(15) . . . . ?
C57 C58 C59 C60 -1.9(14) . . . . ?
C56 C55 C60 C59 1(2) . . . . ?
P5 C55 C60 C59 -173.4(12) . . . . ?
C58 C59 C60 C55 0.6(17) . . . . ?
C53 P5 C55A C56A -2(3) . . . . ?
C61 P5 C55A C56A 115(2) . . . . ?
S5 P5 C55A C56A -120(2) . . . . ?
C53 P5 C55A C60A 171(2) . . . . ?
C61 P5 C55A C60A -72(2) . . . . ?
S5 P5 C55A C60A 54(3) . . . . ?
C60A C55A C56A C57A 0(4) . . . . ?
P5 C55A C56A C57A 174(2) . . . . ?
C55A C56A C57A C58A 0(3) . . . . ?
C56A C57A C58A C59A 1(2) . . . . ?
C57A C58A C59A C60A -2(2) . . . . ?
C58A C59A C60A C55A 2(3) . . . . ?
C56A C55A C60A C59A -1(3) . . . . ?
P5 C55A C60A C59A -174.5(18) . . . . ?
C53 P5 C61 C62 110.0(2) . . . . ?
C55 P5 C61 C62 -10.7(6) . . . . ?
C55A P5 C61 C62 -5.4(8) . . . . ?
S5 P5 C61 C62 -132.23(19) . . . . ?
C53 P5 C61 C66 -70.7(2) . . . . ?
C55 P5 C61 C66 168.7(6) . . . . ?
C55A P5 C61 C66 174.0(8) . . . . ?
S5 P5 C61 C66 47.1(2) . . . . ?
C66 C61 C62 C63 -0.7(4) . . . . ?
P5 C61 C62 C63 178.6(2) . . . . ?
C61 C62 C63 C64 0.7(4) . . . . ?
C62 C63 C64 C65 -0.1(4) . . . . ?
C63 C64 C65 C66 -0.4(4) . . . . ?
C64 C65 C66 C61 0.4(4) . . . . ?
C62 C61 C66 C65 0.2(4) . . . . ?
P5 C61 C66 C65 -179.2(2) . . . . ?
C54 P6 C67 C68 -153.26(19) . . . . ?
C73A P6 C67 C68 92.7(9) . . . . ?
C73 P6 C67 C68 97.4(6) . . . . ?
S6 P6 C67 C68 -28.1(2) . . . . ?
C54 P6 C67 C72 30.2(2) . . . . ?
C73A P6 C67 C72 -83.8(9) . . . . ?
C73 P6 C67 C72 -79.1(6) . . . . ?
S6 P6 C67 C72 155.39(17) . . . . ?
C72 C67 C68 C69 0.8(4) . . . . ?
P6 C67 C68 C69 -175.77(19) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C68 C69 C70 C71 -0.4(4) . . . . ?
C69 C70 C71 C72 0.6(4) . . . . ?
C70 C71 C72 C67 -0.1(4) . . . . ?
C68 C67 C72 C71 -0.6(4) . . . . ?
P6 C67 C72 C71 175.9(2) . . . . ?
C54 P6 C73 C74 131.5(13) . . . . ?
C67 P6 C73 C74 -120.6(13) . . . . ?
S6 P6 C73 C74 4.9(18) . . . . ?
C54 P6 C73 C78 -56.1(16) . . . . ?
C67 P6 C73 C78 51.8(16) . . . . ?
S6 P6 C73 C78 177.3(13) . . . . ?
C78 C73 C74 C75 0(2) . . . . ?
P6 C73 C74 C75 173.3(11) . . . . ?
C73 C74 C75 C76 0.4(14) . . . . ?
C74 C75 C76 C77 -0.1(11) . . . . ?
C75 C76 C77 C78 -1.1(13) . . . . ?
C76 C77 C78 C73 2.0(18) . . . . ?
C74 C73 C78 C77 -2(2) . . . . ?
P6 C73 C78 C77 -174.1(14) . . . . ?
C54 P6 C73A C74A 124(2) . . . . ?
C67 P6 C73A C74A -125(2) . . . . ?
S6 P6 C73A C74A -1(3) . . . . ?
C54 P6 C73A C78A -60(3) . . . . ?
C67 P6 C73A C78A 50(3) . . . . ?
S6 P6 C73A C78A 175(2) . . . . ?
C78A C73A C74A C75A -2(3) . . . . ?
P6 C73A C74A C75A 173.5(18) . . . . ?
C73A C74A C75A C76A 0(2) . . . . ?
C74A C75A C76A C77A 3.0(18) . . . . ?
C75A C76A C77A C78A -3(2) . . . . ?
C74A C73A C78A C77A 2(4) . . . . ?
P6 C73A C78A C77A -173(2) . . . . ?
C76A C77A C78A C73A 0(3) . . . . ?
C91 P7 C79 C84 107.9(2) . . . . ?
C85 P7 C79 C84 0.8(2) . . . . ?
Cu1 P7 C79 C84 -124.4(2) . . . . ?
C91 P7 C79 C80 -74.4(2) . . . . ?
C85 P7 C79 C80 178.58(19) . . . . ?
Cu1 P7 C79 C80 53.4(2) . . . . ?
C84 C79 C80 C81 -0.7(4) . . . . ?
P7 C79 C80 C81 -178.6(2) . . . . ?
C79 C80 C81 C82 1.6(4) . . . . ?
C80 C81 C82 C83 -1.1(4) . . . . ?
C81 C82 C83 C84 -0.3(4) . . . . ?
C80 C79 C84 C83 -0.7(4) . . . . ?
P7 C79 C84 C83 177.0(2) . . . . ?
C82 C83 C84 C79 1.2(4) . . . . ?
C91 P7 C85 C90 5.2(2) . . . . ?
C79 P7 C85 C90 113.1(2) . . . . ?
Cu1 P7 C85 C90 -123.28(19) . . . . ?
C91 P7 C85 C86 -178.94(18) . . . . ?
C79 P7 C85 C86 -71.0(2) . . . . ?
Cu1 P7 C85 C86 52.6(2) . . . . ?
C90 C85 C86 C87 -1.2(3) . . . . ?
P7 C85 C86 C87 -177.28(18) . . . . ?
C85 C86 C87 C88 1.1(4) . . . . ?
C86 C87 C88 C89 0.0(4) . . . . ?
C87 C88 C89 C90 -0.8(4) . . . . ?
C86 C85 C90 C89 0.3(4) . . . . ?
P7 C85 C90 C89 176.21(19) . . . . ?
C88 C89 C90 C85 0.7(4) . . . . ?
C79 P7 C91 C96 149.45(19) . . . . ?
C85 P7 C91 C96 -100.8(2) . . . . ?
Cu1 P7 C91 C96 25.4(2) . . . . ?
C79 P7 C91 C92 -35.9(2) . . . . ?
C85 P7 C91 C92 73.8(2) . . . . ?
Cu1 P7 C91 C92 -159.89(16) . . . . ?
C96 C91 C92 C93 1.1(4) . . . . ?
P7 C91 C92 C93 -173.55(18) . . . . ?
C91 C92 C93 C94 -0.6(4) . . . . ?
C92 C93 C94 C95 0.0(4) . . . . ?
C93 C94 C95 C96 0.1(4) . . . . ?
C92 C91 C96 C95 -1.0(4) . . . . ?
P7 C91 C96 C95 173.79(19) . . . . ?
C94 C95 C96 C91 0.4(4) . . . . ?
C102 O1 C99 C100 13.9(14) . . . . ?
O1 C99 C100 C101 -30.2(9) . . . . ?
C99 C100 C101 C102 34.2(12) . . . . ?
C99 O1 C102 C101 8.7(18) . . . . ?
C100 C101 C102 O1 -27.2(17) . . . . ?
C202 O1A C99A C200 3(5) . . . . ?
O1A C99A C200 C201 23(4) . . . . ?
C99A C200 C201 C202 -37(3) . . . . ?
C99A O1A C202 C201 -27(4) . . . . ?
C200 C201 C202 O1A 40(3) . . . . ?
C302 O1B C99B C300 6(3) . . . . ?
O1B C99B C300 C301 -28(2) . . . . ?
C99B C300 C301 C302 38.1(17) . . . . ?
C99B O1B C302 C301 20(3) . . . . ?
C300 C301 C302 O1B -37(2) . . . . ?
C106 O2 C103 C104 -11.4(9) . . . . ?
O2 C103 C104 C105 35.7(7) . . . . ?
C103 C104 C105 C106 -45.5(7) . . . . ?
C103 O2 C106 C105 -19.3(10) . . . . ?
C104 C105 C106 O2 41.3(9) . . . . ?
C206 O2A C203 C204 -17(4) . . . . ?
O2A C203 C204 C205 44(3) . . . . ?
C203 C204 C205 C206 -53(3) . . . . ?
C203 O2A C206 C205 -17(5) . . . . ?
C204 C205 C206 O2A 43(4) . . . . ?
C110 O3 C107 C108 2.5(15) . . . . ?
O3 C107 C108 C109 -24.9(15) . . . . ?
C107 C108 C109 C110 36.4(15) . . . . ?
C107 O3 C110 C109 21.0(15) . . . . ?
C108 C109 C110 O3 -36.7(16) . . . . ?
C210 O3A C207 C208 8(2) . . . . ?
O3A C207 C208 C209 18(2) . . . . ?
C207 C208 C209 C210 -34(2) . . . . ?
C207 O3A C210 C209 -30.2(19) . . . . ?
C208 C209 C210 O3A 39.3(19) . . . . ?
C310 O3B C307 C308 22(2) . . . . ?
O3B C307 C308 C309 5(2) . . . . ?
C307 C308 C309 C310 -28(2) . . . . ?
C307 O3B C310 C309 -38.9(18) . . . . ?
C308 C309 C310 O3B 42.1(19) . . . . ?
C410 O3C C407 C408 -11.4(10) . . . . ?
O3C C407 C408 C409 35.6(8) . . . . ?
C407 C408 C409 C410 -45.4(8) . . . . ?
C407 O3C C410 C409 -19.3(10) . . . . ?
C408 C409 C410 O3C 41.3(9) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.070

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp4b
_database_code_depnum_ccdc_archive 'CCDC 1892074'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C180 H168 Co2 K2 N18 O6 P12 Se12'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 Se12'
_chemical_formula_weight         4194.53

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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                   16.2092(15)
_cell_length_b                   16.4743(16)
_cell_length_c                   20.887(2)
_cell_angle_alpha                67.8293(16)
_cell_angle_beta                 90.0911(17)
_cell_angle_gamma                62.7076(15)
_cell_volume                     4485.6(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    2.833
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82031
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.039
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20461
_reflns_number_gt                17162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+4.4777P] 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         20461
_refine_ls_number_parameters     2094
_refine_ls_number_restraints     6700
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se3 Se 0.21370(2) 0.69799(2) 0.13664(2) 0.03596(6) Uani 1 1 d . . . . .
Se4 Se -0.01198(2) 0.53949(2) 0.34944(2) 0.05230(8) Uani 1 1 d . . . . .
Se5 Se 0.45514(2) 0.63717(2) 0.12139(2) 0.04863(8) Uani 1 1 d . . . . .
Co1 Co 0.38280(2) 0.56455(2) 0.22374(2) 0.02759(7) Uani 1 1 d D . . . .
K1 K 0.45202(5) 0.51463(5) 0.41808(3) 0.04601(14) Uani 1 1 d D . . . .
P3 P 0.13576(4) 0.63962(4) 0.20340(3) 0.02992(12) Uani 1 1 d D . . . .
P4 P 0.12327(4) 0.42199(5) 0.35838(3) 0.03305(13) Uani 1 1 d D . . . .
P5 P 0.44206(5) 0.75518(5) 0.14770(4) 0.03635(14) Uani 1 1 d D . . . .
N4 N 0.30693(13) 0.51689(14) 0.29550(10) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.35343(14) 0.43892(15) 0.35862(11) 0.0333(4) Uani 1 1 d . . . . .
N6 N 0.29777(14) 0.40213(16) 0.38692(11) 0.0342(4) Uani 1 1 d . . . . .
N7 N 0.37060(14) 0.67802(14) 0.25501(10) 0.0293(4) Uani 1 1 d . . . . .
N8 N 0.31892(15) 0.69573(15) 0.30277(11) 0.0339(4) Uani 1 1 d . . . . .
N9 N 0.28366(16) 0.79118(16) 0.29271(11) 0.0373(5) Uani 1 1 d . . . . .
C1 C 0.5751(4) 0.3599(5) 0.2747(4) 0.0323(4) Uani 0.492(2) 1 d D U P A 1
C2 C 0.6655(3) 0.3218(4) 0.3135(4) 0.0326(4) Uani 0.492(2) 1 d D U P A 1
N1 N 0.5170(4) 0.4447(5) 0.2825(4) 0.0317(4) Uani 0.492(2) 1 d D U P A 1
N2 N 0.5675(4) 0.4592(5) 0.3236(3) 0.0330(4) Uani 0.492(2) 1 d D U P A 1
N3 N 0.6582(4) 0.3848(4) 0.3427(3) 0.0333(4) Uani 0.492(2) 1 d D U P A 1
P1 P 0.5267(3) 0.3259(3) 0.2180(2) 0.0345(3) Uani 0.492(2) 1 d D U P A 1
Se1 Se 0.3849(4) 0.4469(4) 0.1658(3) 0.0376(4) Uani 0.492(2) 1 d D U P A 1
C3 C 0.5997(5) 0.3047(4) 0.1532(3) 0.0398(4) Uani 0.492(2) 1 d D U P A 1
C4 C 0.6734(4) 0.2092(4) 0.1646(3) 0.0435(5) Uani 0.492(2) 1 d D U P A 1
H4 H 0.6890 0.1526 0.2081 0.052 Uiso 0.492(2) 1 calc R U P A 1
C5 C 0.7239(4) 0.1976(4) 0.1118(3) 0.0469(5) Uani 0.492(2) 1 d D U P A 1
H5 H 0.7732 0.1327 0.1186 0.056 Uiso 0.492(2) 1 calc R U P A 1
C6 C 0.7020(4) 0.2801(4) 0.0500(3) 0.0480(6) Uani 0.492(2) 1 d D U P A 1
H6 H 0.7369 0.2720 0.0142 0.058 Uiso 0.492(2) 1 calc R U P A 1
C7 C 0.6302(4) 0.3746(4) 0.0387(3) 0.0476(5) Uani 0.492(2) 1 d D U P A 1
H7 H 0.6170 0.4313 -0.0041 0.057 Uiso 0.492(2) 1 calc R U P A 1
C8 C 0.5774(4) 0.3869(4) 0.0897(3) 0.0442(5) Uani 0.492(2) 1 d D U P A 1
H8 H 0.5261 0.4515 0.0811 0.053 Uiso 0.492(2) 1 calc R U P A 1
C9 C 0.5233(5) 0.2128(4) 0.2716(3) 0.0406(4) Uani 0.492(2) 1 d D U P A 1
C10 C 0.4970(5) 0.2055(4) 0.3359(3) 0.0445(5) Uani 0.492(2) 1 d D U P A 1
H10 H 0.4779 0.2596 0.3492 0.053 Uiso 0.492(2) 1 calc R U P A 1
C11 C 0.4997(5) 0.1145(4) 0.3811(3) 0.0480(5) Uani 0.492(2) 1 d D U P A 1
H11 H 0.5019 0.0971 0.4302 0.058 Uiso 0.492(2) 1 calc R U P A 1
C12 C 0.4991(5) 0.0519(4) 0.3525(3) 0.0482(6) Uani 0.492(2) 1 d D U P A 1
H12 H 0.4861 -0.0005 0.3790 0.058 Uiso 0.492(2) 1 calc R U P A 1
C13 C 0.5167(5) 0.0640(4) 0.2867(3) 0.0468(5) Uani 0.492(2) 1 d D U P A 1
H13 H 0.5200 0.0176 0.2689 0.056 Uiso 0.492(2) 1 calc R U P A 1
C14 C 0.5298(4) 0.1440(4) 0.2455(3) 0.0438(5) Uani 0.492(2) 1 d D U P A 1
H14 H 0.5432 0.1519 0.2000 0.053 Uiso 0.492(2) 1 calc R U P A 1
P2 P 0.7792(3) 0.2136(3) 0.3291(2) 0.0341(3) Uani 0.492(2) 1 d D U P A 1
Se2 Se 0.7777(5) 0.0761(4) 0.3644(4) 0.0453(7) Uani 0.492(2) 1 d D U P A 1
C15 C 0.8215(5) 0.2455(4) 0.2478(3) 0.0398(4) Uani 0.492(2) 1 d D U P A 1
C16 C 0.8917(4) 0.1685(4) 0.2341(3) 0.0439(5) Uani 0.492(2) 1 d D U P A 1
H16 H 0.9149 0.1000 0.2662 0.053 Uiso 0.492(2) 1 calc R U P A 1
C17 C 0.9278(4) 0.1912(4) 0.1740(3) 0.0468(5) Uani 0.492(2) 1 d D U P A 1
H17 H 0.9745 0.1384 0.1642 0.056 Uiso 0.492(2) 1 calc R U P A 1
C18 C 0.8965(4) 0.2893(5) 0.1288(3) 0.0466(6) Uani 0.492(2) 1 d D U P A 1
H18 H 0.9204 0.3041 0.0869 0.056 Uiso 0.492(2) 1 calc R U P A 1
C19 C 0.8315(4) 0.3671(4) 0.1425(3) 0.0462(5) Uani 0.492(2) 1 d D U P A 1
H19 H 0.8132 0.4350 0.1122 0.055 Uiso 0.492(2) 1 calc R U P A 1
C20 C 0.7924(5) 0.3443(4) 0.2020(3) 0.0437(5) Uani 0.492(2) 1 d D U P A 1
H20 H 0.7452 0.3975 0.2111 0.052 Uiso 0.492(2) 1 calc R U P A 1
C21 C 0.8580(5) 0.2140(5) 0.3915(3) 0.0376(4) Uani 0.492(2) 1 d D U P A 1
C22 C 0.9126(4) 0.1248(4) 0.4523(3) 0.0397(4) Uani 0.492(2) 1 d D U P A 1
H22 H 0.9048 0.0680 0.4615 0.048 Uiso 0.492(2) 1 calc R U P A 1
C23 C 0.9783(4) 0.1184(4) 0.4995(3) 0.0408(4) Uani 0.492(2) 1 d D U P A 1
H23 H 1.0116 0.0595 0.5426 0.049 Uiso 0.492(2) 1 calc R U P A 1
C24 C 0.9947(4) 0.1978(4) 0.4835(3) 0.0402(5) Uani 0.492(2) 1 d D U P A 1
H24 H 1.0445 0.1909 0.5129 0.048 Uiso 0.492(2) 1 calc R U P A 1
C25 C 0.9385(4) 0.2886(4) 0.4244(3) 0.0399(5) Uani 0.492(2) 1 d D U P A 1
H25 H 0.9444 0.3462 0.4166 0.048 Uiso 0.492(2) 1 calc R U P A 1
C26 C 0.8737(4) 0.2943(4) 0.3768(3) 0.0388(4) Uani 0.492(2) 1 d D U P A 1
H26 H 0.8401 0.3536 0.3340 0.047 Uiso 0.492(2) 1 calc R U P A 1
C1A C 0.5753(4) 0.3603(5) 0.2747(4) 0.0323(4) Uani 0.508(2) 1 d D U P A 2
C2A C 0.6640(3) 0.3172(4) 0.3175(4) 0.0325(4) Uani 0.508(2) 1 d D U P A 2
N1A N 0.5175(4) 0.4449(5) 0.2829(4) 0.0317(4) Uani 0.508(2) 1 d D U P A 2
N2A N 0.5683(4) 0.4525(5) 0.3288(3) 0.0329(4) Uani 0.508(2) 1 d D U P A 2
N3A N 0.6572(4) 0.3761(4) 0.3502(3) 0.0333(4) Uani 0.508(2) 1 d D U P A 2
P1A P 0.5239(3) 0.3236(3) 0.2218(2) 0.0346(3) Uani 0.508(2) 1 d D U P A 2
Se1A Se 0.3876(4) 0.4492(4) 0.1629(3) 0.0388(5) Uani 0.508(2) 1 d D U P A 2
C3A C 0.6016(4) 0.2860(4) 0.1637(3) 0.0398(4) Uani 0.508(2) 1 d D U P A 2
C4A C 0.6559(4) 0.1863(4) 0.1741(3) 0.0438(5) Uani 0.508(2) 1 d D U P A 2
H4A H 0.6589 0.1330 0.2153 0.053 Uiso 0.508(2) 1 calc R U P A 2
C5A C 0.7059(4) 0.1663(4) 0.1229(3) 0.0473(6) Uani 0.508(2) 1 d D U P A 2
H5A H 0.7410 0.0986 0.1284 0.057 Uiso 0.508(2) 1 calc R U P A 2
C6A C 0.7056(4) 0.2407(4) 0.0655(3) 0.0484(6) Uani 0.508(2) 1 d D U P A 2
H6A H 0.7410 0.2244 0.0318 0.058 Uiso 0.508(2) 1 calc R U P A 2
C7A C 0.6548(4) 0.3395(4) 0.0554(3) 0.0477(5) Uani 0.508(2) 1 d D U P A 2
H7A H 0.6549 0.3917 0.0150 0.057 Uiso 0.508(2) 1 calc R U P A 2
C8A C 0.6029(4) 0.3619(4) 0.1057(3) 0.0444(5) Uani 0.508(2) 1 d D U P A 2
H8A H 0.5683 0.4298 0.1001 0.053 Uiso 0.508(2) 1 calc R U P A 2
C9A C 0.5109(5) 0.2187(4) 0.2813(3) 0.0405(4) Uani 0.508(2) 1 d D U P A 2
C10A C 0.5117(5) 0.2017(4) 0.3513(3) 0.0447(5) Uani 0.508(2) 1 d D U P A 2
H10A H 0.5350 0.2318 0.3717 0.054 Uiso 0.508(2) 1 calc R U P A 2
C11A C 0.4769(4) 0.1380(4) 0.3919(3) 0.0482(5) Uani 0.508(2) 1 d D U P A 2
H11A H 0.4570 0.1410 0.4341 0.058 Uiso 0.508(2) 1 calc R U P A 2
C12A C 0.4727(4) 0.0720(4) 0.3690(3) 0.0485(6) Uani 0.508(2) 1 d D U P A 2
H12A H 0.4645 0.0183 0.4006 0.058 Uiso 0.508(2) 1 calc R U P A 2
C13A C 0.4800(4) 0.0819(4) 0.3018(3) 0.0470(5) Uani 0.508(2) 1 d D U P A 2
H13A H 0.4740 0.0374 0.2861 0.056 Uiso 0.508(2) 1 calc R U P A 2
C14A C 0.4963(4) 0.1577(4) 0.2563(3) 0.0443(5) Uani 0.508(2) 1 d D U P A 2
H14A H 0.4974 0.1679 0.2084 0.053 Uiso 0.508(2) 1 calc R U P A 2
P2A P 0.7795(3) 0.2135(3) 0.3283(2) 0.0340(3) Uani 0.508(2) 1 d D U P A 2
Se2A Se 0.7822(5) 0.0755(3) 0.3559(4) 0.0451(6) Uani 0.508(2) 1 d D U P A 2
C15A C 0.8137(5) 0.2608(4) 0.2453(3) 0.0398(4) Uani 0.508(2) 1 d D U P A 2
C16A C 0.8717(4) 0.1949(4) 0.2183(3) 0.0442(5) Uani 0.508(2) 1 d D U P A 2
H16A H 0.8901 0.1254 0.2417 0.053 Uiso 0.508(2) 1 calc R U P A 2
C17A C 0.9035(4) 0.2289(5) 0.1572(3) 0.0467(5) Uani 0.508(2) 1 d D U P A 2
H17A H 0.9459 0.1828 0.1402 0.056 Uiso 0.508(2) 1 calc R U P A 2
C18A C 0.8730(4) 0.3294(5) 0.1223(3) 0.0469(6) Uani 0.508(2) 1 d D U P A 2
H18A H 0.8941 0.3530 0.0803 0.056 Uiso 0.508(2) 1 calc R U P A 2
C19A C 0.8120(4) 0.3978(4) 0.1465(3) 0.0463(6) Uani 0.508(2) 1 d D U P A 2
H19A H 0.7906 0.4678 0.1209 0.056 Uiso 0.508(2) 1 calc R U P A 2
C20A C 0.7825(5) 0.3635(4) 0.2085(3) 0.0437(5) Uani 0.508(2) 1 d D U P A 2
H20A H 0.7411 0.4098 0.2258 0.052 Uiso 0.508(2) 1 calc R U P A 2
C21A C 0.8582(8) 0.2101(9) 0.3929(4) 0.0377(4) Uani 0.323(3) 1 d D U P A 2
C22A C 0.8765(7) 0.1449(6) 0.4640(4) 0.0390(5) Uani 0.323(3) 1 d D U P A 2
H22A H 0.8471 0.1044 0.4779 0.047 Uiso 0.323(3) 1 calc R U P A 2
C23A C 0.9379(7) 0.1386(6) 0.5151(4) 0.0400(5) Uani 0.323(3) 1 d D U P A 2
H23A H 0.9557 0.0889 0.5624 0.048 Uiso 0.323(3) 1 calc R U P A 2
C24A C 0.9719(6) 0.2045(6) 0.4962(4) 0.0402(5) Uani 0.323(3) 1 d D U P A 2
H24A H 1.0012 0.2118 0.5315 0.048 Uiso 0.323(3) 1 calc R U P A 2
C25A C 0.9634(6) 0.2604(7) 0.4255(4) 0.0397(5) Uani 0.323(3) 1 d D U P A 2
H25A H 1.0008 0.2922 0.4116 0.048 Uiso 0.323(3) 1 calc R U P A 2
C26A C 0.8994(6) 0.2701(7) 0.3744(4) 0.0388(4) Uani 0.323(3) 1 d D U P A 2
H26A H 0.8844 0.3182 0.3268 0.047 Uiso 0.323(3) 1 calc R U P A 2
C21B C 0.8573(14) 0.2006(19) 0.3992(6) 0.0377(4) Uani 0.185(3) 1 d D U P A 3
C22B C 0.8458(10) 0.1660(11) 0.4686(6) 0.0391(5) Uani 0.185(3) 1 d D U P A 3
H22B H 0.7983 0.1474 0.4796 0.047 Uiso 0.185(3) 1 calc R U P A 3
C23B C 0.9036(10) 0.1588(11) 0.5216(7) 0.0400(5) Uani 0.185(3) 1 d D U P A 3
H23B H 0.8884 0.1499 0.5668 0.048 Uiso 0.185(3) 1 calc R U P A 3
C24B C 0.9855(9) 0.1650(13) 0.5068(7) 0.0400(5) Uani 0.185(3) 1 d D U P A 3
H24B H 1.0395 0.1332 0.5435 0.048 Uiso 0.185(3) 1 calc R U P A 3
C25B C 0.9856(10) 0.2187(12) 0.4372(7) 0.0399(5) Uani 0.185(3) 1 d D U P A 3
H25B H 1.0255 0.2478 0.4265 0.048 Uiso 0.185(3) 1 calc R U P A 3
C26B C 0.9255(9) 0.2289(12) 0.3834(7) 0.0389(4) Uani 0.185(3) 1 d D U P A 3
H26B H 0.9316 0.2553 0.3357 0.047 Uiso 0.185(3) 1 calc R U P A 3
C27 C 0.21759(15) 0.53247(16) 0.28265(12) 0.0268(4) Uani 1 1 d . . . . .
C28 C 0.21265(16) 0.45859(17) 0.34095(12) 0.0288(4) Uani 1 1 d . . . . .
C29 C 0.0467(4) 0.7338(3) 0.2269(3) 0.0352(15) Uani 0.460(3) 1 d D U P B 1
C30 C 0.0793(4) 0.7453(3) 0.2820(3) 0.0438(15) Uani 0.460(3) 1 d D U P B 1
H30 H 0.1439 0.7025 0.3064 0.053 Uiso 0.460(3) 1 calc R U P B 1
C31 C 0.0179(4) 0.8195(4) 0.3019(3) 0.0551(17) Uani 0.460(3) 1 d D U P B 1
H31 H 0.0403 0.8275 0.3399 0.066 Uiso 0.460(3) 1 calc R U P B 1
C32 C -0.0752(5) 0.8811(5) 0.2664(4) 0.063(2) Uani 0.460(3) 1 d D U P B 1
H32 H -0.1172 0.9319 0.2801 0.075 Uiso 0.460(3) 1 calc R U P B 1
C33 C -0.1082(5) 0.8702(5) 0.2117(4) 0.0636(19) Uani 0.460(3) 1 d D U P B 1
H33 H -0.1729 0.9134 0.1877 0.076 Uiso 0.460(3) 1 calc R U P B 1
C34 C -0.0482(4) 0.7967(5) 0.1909(3) 0.0513(16) Uani 0.460(3) 1 d D U P B 1
H34 H -0.0712 0.7892 0.1528 0.062 Uiso 0.460(3) 1 calc R U P B 1
C35 C 0.0793(6) 0.6017(12) 0.1528(7) 0.0369(17) Uani 0.460(3) 1 d D U P B 1
C36 C -0.0045(5) 0.5989(6) 0.1641(4) 0.0457(14) Uani 0.460(3) 1 d D U P B 1
H36 H -0.0355 0.6186 0.1985 0.055 Uiso 0.460(3) 1 calc R U P B 1
C37 C -0.0428(5) 0.5671(7) 0.1247(4) 0.0553(15) Uani 0.460(3) 1 d D U P B 1
H37 H -0.1006 0.5670 0.1316 0.066 Uiso 0.460(3) 1 calc R U P B 1
C38 C 0.0033(6) 0.5359(7) 0.0759(5) 0.0586(18) Uani 0.460(3) 1 d D U P B 1
H38 H -0.0223 0.5128 0.0502 0.070 Uiso 0.460(3) 1 calc R U P B 1
C39 C 0.0862(5) 0.5380(7) 0.0641(4) 0.0508(16) Uani 0.460(3) 1 d D U P B 1
H39 H 0.1172 0.5173 0.0300 0.061 Uiso 0.460(3) 1 calc R U P B 1
C40 C 0.1239(5) 0.5706(6) 0.1026(4) 0.0405(15) Uani 0.460(3) 1 d D U P B 1
H40 H 0.1811 0.5718 0.0945 0.049 Uiso 0.460(3) 1 calc R U P B 1
C29A C 0.0613(6) 0.7346(6) 0.2331(5) 0.040(2) Uani 0.350(3) 1 d D U P B 2
C30A C 0.0840(6) 0.7182(6) 0.3021(5) 0.048(2) Uani 0.350(3) 1 d D U P B 2
H30A H 0.1373 0.6567 0.3339 0.058 Uiso 0.350(3) 1 calc R U P B 2
C31A C 0.0295(6) 0.7908(7) 0.3253(5) 0.058(2) Uani 0.350(3) 1 d D U P B 2
H31A H 0.0455 0.7791 0.3730 0.070 Uiso 0.350(3) 1 calc R U P B 2
C32A C -0.0476(7) 0.8796(7) 0.2797(5) 0.060(2) Uani 0.350(3) 1 d D U P B 2
H32A H -0.0849 0.9291 0.2959 0.072 Uiso 0.350(3) 1 calc R U P B 2
C33A C -0.0713(6) 0.8976(6) 0.2108(5) 0.068(2) Uani 0.350(3) 1 d D U P B 2
H33A H -0.1248 0.9594 0.1794 0.081 Uiso 0.350(3) 1 calc R U P B 2
C34A C -0.0170(6) 0.8252(6) 0.1872(5) 0.061(2) Uani 0.350(3) 1 d D U P B 2
H34A H -0.0333 0.8376 0.1394 0.073 Uiso 0.350(3) 1 calc R U P B 2
C35A C 0.0652(8) 0.6079(9) 0.1607(7) 0.039(2) Uani 0.350(3) 1 d D U P B 2
C36A C -0.0302(7) 0.6372(8) 0.1604(6) 0.044(2) Uani 0.350(3) 1 d D U P B 2
H36A H -0.0635 0.6735 0.1866 0.053 Uiso 0.350(3) 1 calc R U P B 2
C37A C -0.0758(6) 0.6122(7) 0.1207(5) 0.051(2) Uani 0.350(3) 1 d D U P B 2
H37A H -0.1409 0.6318 0.1201 0.062 Uiso 0.350(3) 1 calc R U P B 2
C38A C -0.0280(7) 0.5595(8) 0.0824(6) 0.053(2) Uani 0.350(3) 1 d D U P B 2
H38A H -0.0603 0.5431 0.0556 0.063 Uiso 0.350(3) 1 calc R U P B 2
C39A C 0.0670(7) 0.5305(8) 0.0829(6) 0.048(2) Uani 0.350(3) 1 d D U P B 2
H39A H 0.1001 0.4941 0.0566 0.058 Uiso 0.350(3) 1 calc R U P B 2
C40A C 0.1135(7) 0.5550(9) 0.1224(7) 0.043(2) Uani 0.350(3) 1 d D U P B 2
H40A H 0.1786 0.5354 0.1230 0.052 Uiso 0.350(3) 1 calc R U P B 2
C29B C 0.0512(5) 0.7287(5) 0.2349(6) 0.042(3) Uani 0.190(3) 1 d D U P B 3
C30B C 0.0598(4) 0.7326(4) 0.2993(6) 0.049(3) Uani 0.190(3) 1 d D U P B 3
H30B H 0.1124 0.6790 0.3366 0.059 Uiso 0.190(3) 1 calc R U P B 3
C31B C -0.0073(5) 0.8136(5) 0.3104(6) 0.055(3) Uani 0.190(3) 1 d D U P B 3
H31B H -0.0003 0.8151 0.3550 0.066 Uiso 0.190(3) 1 calc R U P B 3
C32B C -0.0838(7) 0.8917(8) 0.2571(7) 0.062(3) Uani 0.190(3) 1 d D U P B 3
H32B H -0.1297 0.9472 0.2648 0.074 Uiso 0.190(3) 1 calc R U P B 3
C33B C -0.0938(8) 0.8894(9) 0.1929(8) 0.064(3) Uani 0.190(3) 1 d D U P B 3
H33B H -0.1467 0.9435 0.1560 0.077 Uiso 0.190(3) 1 calc R U P B 3
C34B C -0.0271(7) 0.8088(8) 0.1813(7) 0.053(3) Uani 0.190(3) 1 d D U P B 3
H34B H -0.0348 0.8080 0.1364 0.064 Uiso 0.190(3) 1 calc R U P B 3
C35B C 0.0702(13) 0.604(3) 0.160(2) 0.041(3) Uani 0.190(3) 1 d D U P B 3
C36B C -0.0272(12) 0.6552(15) 0.1559(11) 0.044(2) Uani 0.190(3) 1 d D U P B 3
H36B H -0.0531 0.6962 0.1806 0.053 Uiso 0.190(3) 1 calc R U P B 3
C37B C -0.0855(10) 0.6449(14) 0.1142(11) 0.051(3) Uani 0.190(3) 1 d D U P B 3
H37B H -0.1523 0.6793 0.1101 0.061 Uiso 0.190(3) 1 calc R U P B 3
C38B C -0.0464(11) 0.5848(16) 0.0787(12) 0.055(3) Uani 0.190(3) 1 d D U P B 3
H38B H -0.0872 0.5848 0.0460 0.066 Uiso 0.190(3) 1 calc R U P B 3
C39B C 0.0510(12) 0.5246(16) 0.0900(12) 0.052(3) Uani 0.190(3) 1 d D U P B 3
H39B H 0.0773 0.4734 0.0734 0.062 Uiso 0.190(3) 1 calc R U P B 3
C40B C 0.1095(11) 0.5413(17) 0.1263(14) 0.046(3) Uani 0.190(3) 1 d D U P B 3
H40B H 0.1758 0.5101 0.1278 0.056 Uiso 0.190(3) 1 calc R U P B 3
C41 C 0.1273(12) 0.3635(15) 0.2992(9) 0.041(2) Uani 0.52(3) 1 d D U P C 1
C42 C 0.0496(9) 0.3522(10) 0.2880(7) 0.0507(19) Uani 0.52(3) 1 d D U P C 1
H42 H -0.0022 0.3760 0.3099 0.061 Uiso 0.52(3) 1 calc R U P C 1
C43 C 0.0474(9) 0.3065(9) 0.2453(7) 0.060(2) Uani 0.52(3) 1 d D U P C 1
H43 H -0.0065 0.3001 0.2370 0.072 Uiso 0.52(3) 1 calc R U P C 1
C44 C 0.1230(11) 0.2701(9) 0.2146(6) 0.053(2) Uani 0.52(3) 1 d D U P C 1
H44 H 0.1209 0.2390 0.1850 0.064 Uiso 0.52(3) 1 calc R U P C 1
C45 C 0.2014(10) 0.2784(10) 0.2265(7) 0.053(2) Uani 0.52(3) 1 d D U P C 1
H45 H 0.2540 0.2517 0.2061 0.064 Uiso 0.52(3) 1 calc R U P C 1
C46 C 0.2036(10) 0.3263(12) 0.2685(8) 0.049(2) Uani 0.52(3) 1 d D U P C 1
H46 H 0.2573 0.3334 0.2761 0.058 Uiso 0.52(3) 1 calc R U P C 1
C41A C 0.1318(12) 0.3641(16) 0.2980(10) 0.040(2) Uani 0.48(3) 1 d D U P C 2
C42A C 0.0554(10) 0.3614(11) 0.2708(8) 0.053(2) Uani 0.48(3) 1 d D U P C 2
H42A H -0.0052 0.3944 0.2809 0.063 Uiso 0.48(3) 1 calc R U P C 2
C43A C 0.0677(10) 0.3097(10) 0.2283(8) 0.059(2) Uani 0.48(3) 1 d D U P C 2
H43A H 0.0168 0.3037 0.2123 0.071 Uiso 0.48(3) 1 calc R U P C 2
C44A C 0.1540(12) 0.2675(9) 0.2100(6) 0.054(2) Uani 0.48(3) 1 d D U P C 2
H44A H 0.1621 0.2334 0.1806 0.064 Uiso 0.48(3) 1 calc R U P C 2
C45A C 0.2286(11) 0.2744(10) 0.2339(7) 0.052(2) Uani 0.48(3) 1 d D U P C 2
H45A H 0.2871 0.2475 0.2195 0.062 Uiso 0.48(3) 1 calc R U P C 2
C46A C 0.2184(10) 0.3207(12) 0.2791(8) 0.0446(19) Uani 0.48(3) 1 d D U P C 2
H46A H 0.2710 0.3227 0.2972 0.054 Uiso 0.48(3) 1 calc R U P C 2
C47 C 0.16933(19) 0.3193(2) 0.44687(14) 0.0396(6) Uani 1 1 d . . . . .
C48 C 0.2395(3) 0.2231(2) 0.45891(19) 0.0599(8) Uani 1 1 d . . . . .
H48 H 0.2660 0.2102 0.4210 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2710(3) 0.1458(3) 0.5264(2) 0.0769(11) Uani 1 1 d . . . . .
H49 H 0.3182 0.0795 0.5342 0.092 Uiso 1 1 calc R U . . .
C50 C 0.2353(3) 0.1634(3) 0.5813(2) 0.0746(11) Uani 1 1 d . . . . .
H50 H 0.2585 0.1098 0.6275 0.090 Uiso 1 1 calc R U . . .
C51 C 0.1656(3) 0.2584(3) 0.57054(19) 0.0702(10) Uani 1 1 d . . . . .
H51 H 0.1408 0.2704 0.6092 0.084 Uiso 1 1 calc R U . . .
C52 C 0.1315(3) 0.3368(3) 0.50305(16) 0.0546(8) Uani 1 1 d . . . . .
H52 H 0.0824 0.4022 0.4953 0.066 Uiso 1 1 calc R U . . .
C53 C 0.36977(16) 0.76448(17) 0.21283(13) 0.0304(5) Uani 1 1 d . . . . .
C54 C 0.31397(17) 0.83653(18) 0.23691(13) 0.0332(5) Uani 1 1 d D . . . .
C55 C 0.5575(4) 0.7307(6) 0.1832(4) 0.0488(16) Uani 0.620(7) 1 d D U P D 1
C56 C 0.6389(4) 0.6421(6) 0.1910(4) 0.0715(17) Uani 0.620(7) 1 d D U P D 1
H56 H 0.6340 0.5970 0.1753 0.086 Uiso 0.620(7) 1 calc R U P D 1
C57 C 0.7269(5) 0.6201(7) 0.2218(5) 0.091(2) Uani 0.620(7) 1 d D U P D 1
H57 H 0.7819 0.5584 0.2292 0.109 Uiso 0.620(7) 1 calc R U P D 1
C58 C 0.7343(6) 0.6859(8) 0.2413(6) 0.094(2) Uani 0.620(7) 1 d D U P D 1
H58 H 0.7953 0.6722 0.2597 0.112 Uiso 0.620(7) 1 calc R U P D 1
C59 C 0.6549(5) 0.7726(7) 0.2350(5) 0.089(2) Uani 0.620(7) 1 d D U P D 1
H59 H 0.6610 0.8172 0.2505 0.107 Uiso 0.620(7) 1 calc R U P D 1
C60 C 0.5649(5) 0.7955(6) 0.2058(5) 0.0758(18) Uani 0.620(7) 1 d D U P D 1
H60 H 0.5098 0.8551 0.2017 0.091 Uiso 0.620(7) 1 calc R U P D 1
C61 C 0.3862(9) 0.8717(10) 0.0678(8) 0.044(2) Uani 0.620(7) 1 d D U P D 1
C62 C 0.4424(5) 0.9070(5) 0.0284(3) 0.0598(15) Uani 0.620(7) 1 d D U P D 1
H62 H 0.5089 0.8745 0.0458 0.072 Uiso 0.620(7) 1 calc R U P D 1
C63 C 0.3986(6) 0.9903(5) -0.0364(4) 0.0745(18) Uani 0.620(7) 1 d D U P D 1
H63 H 0.4360 1.0145 -0.0637 0.089 Uiso 0.620(7) 1 calc R U P D 1
C64 C 0.3040(6) 1.0380(7) -0.0618(4) 0.076(2) Uani 0.620(7) 1 d D U P D 1
H64 H 0.2752 1.0973 -0.1050 0.091 Uiso 0.620(7) 1 calc R U P D 1
C65 C 0.2497(8) 1.0012(10) -0.0254(7) 0.062(2) Uani 0.620(7) 1 d D U P D 1
H65 H 0.1833 1.0342 -0.0434 0.074 Uiso 0.620(7) 1 calc R U P D 1
C66 C 0.2921(9) 0.9155(11) 0.0380(10) 0.0478(18) Uani 0.620(7) 1 d D U P D 1
H66 H 0.2555 0.8864 0.0612 0.057 Uiso 0.620(7) 1 calc R U P D 1
C55A C 0.5524(6) 0.7364(9) 0.1882(6) 0.057(3) Uani 0.380(7) 1 d D U P D 2
C56A C 0.6346(7) 0.6860(9) 0.1677(6) 0.084(3) Uani 0.380(7) 1 d D U P D 2
H56A H 0.6333 0.6604 0.1341 0.101 Uiso 0.380(7) 1 calc R U P D 2
C57A C 0.7195(8) 0.6731(10) 0.1969(7) 0.097(3) Uani 0.380(7) 1 d D U P D 2
H57A H 0.7762 0.6383 0.1829 0.117 Uiso 0.380(7) 1 calc R U P D 2
C58A C 0.7228(10) 0.7096(10) 0.2455(7) 0.090(3) Uani 0.380(7) 1 d D U P D 2
H58A H 0.7816 0.7000 0.2645 0.109 Uiso 0.380(7) 1 calc R U P D 2
C59A C 0.6434(8) 0.7591(9) 0.2666(7) 0.081(3) Uani 0.380(7) 1 d D U P D 2
H59A H 0.6453 0.7843 0.3004 0.097 Uiso 0.380(7) 1 calc R U P D 2
C60A C 0.5598(7) 0.7717(9) 0.2375(6) 0.062(2) Uani 0.380(7) 1 d D U P D 2
H60A H 0.5037 0.8066 0.2520 0.075 Uiso 0.380(7) 1 calc R U P D 2
C61A C 0.3811(15) 0.8751(17) 0.0708(14) 0.047(3) Uani 0.380(7) 1 d D U P D 2
C62A C 0.4155(8) 0.9422(8) 0.0456(6) 0.064(2) Uani 0.380(7) 1 d D U P D 2
H62A H 0.4726 0.9289 0.0706 0.077 Uiso 0.380(7) 1 calc R U P D 2
C63A C 0.3648(8) 1.0292(8) -0.0170(6) 0.072(2) Uani 0.380(7) 1 d D U P D 2
H63A H 0.3906 1.0720 -0.0380 0.087 Uiso 0.380(7) 1 calc R U P D 2
C64A C 0.2765(8) 1.0531(11) -0.0486(7) 0.067(3) Uani 0.380(7) 1 d D U P D 2
H64A H 0.2417 1.1126 -0.0911 0.080 Uiso 0.380(7) 1 calc R U P D 2
C65A C 0.2388(13) 0.9908(15) -0.0183(12) 0.055(2) Uani 0.380(7) 1 d D U P D 2
H65A H 0.1780 1.0078 -0.0399 0.066 Uiso 0.380(7) 1 calc R U P D 2
C66A C 0.2897(15) 0.904(2) 0.0431(16) 0.048(3) Uani 0.380(7) 1 d D U P D 2
H66A H 0.2617 0.8643 0.0664 0.057 Uiso 0.380(7) 1 calc R U P D 2
P6 P 0.2664(4) 0.9709(3) 0.2038(3) 0.0388(9) Uani 0.646(11) 1 d D U P E 1
Se6 Se 0.3531(2) 1.0307(2) 0.16116(15) 0.0647(4) Uani 0.646(11) 1 d D U P E 1
C67 C 0.2256(7) 0.9992(10) 0.2776(5) 0.0448(13) Uani 0.646(11) 1 d D U P E 1
C68 C 0.2843(5) 1.0110(7) 0.3170(4) 0.0567(15) Uani 0.646(11) 1 d D U P E 1
H68 H 0.3437 1.0027 0.3059 0.068 Uiso 0.646(11) 1 calc R U P E 1
C69 C 0.2558(6) 1.0351(6) 0.3729(4) 0.0657(16) Uani 0.646(11) 1 d D U P E 1
H69 H 0.2970 1.0405 0.4014 0.079 Uiso 0.646(11) 1 calc R U P E 1
C70 C 0.1682(6) 1.0513(6) 0.3875(4) 0.0660(17) Uani 0.646(11) 1 d D U P E 1
H70 H 0.1492 1.0685 0.4257 0.079 Uiso 0.646(11) 1 calc R U P E 1
C71 C 0.1082(5) 1.0428(6) 0.3472(4) 0.0712(17) Uani 0.646(11) 1 d D U P E 1
H71 H 0.0473 1.0552 0.3566 0.085 Uiso 0.646(11) 1 calc R U P E 1
C72 C 0.1379(5) 1.0158(6) 0.2922(4) 0.0578(15) Uani 0.646(11) 1 d D U P E 1
H72 H 0.0972 1.0087 0.2645 0.069 Uiso 0.646(11) 1 calc R U P E 1
C73 C 0.1602(10) 1.0268(10) 0.1376(7) 0.0434(14) Uani 0.646(11) 1 d D U P E 1
C74 C 0.1337(8) 1.1235(8) 0.0852(6) 0.0537(18) Uani 0.646(11) 1 d D U P E 1
H74 H 0.1682 1.1565 0.0869 0.064 Uiso 0.646(11) 1 calc R U P E 1
C75 C 0.0563(6) 1.1689(6) 0.0313(5) 0.063(2) Uani 0.646(11) 1 d D U P E 1
H75 H 0.0364 1.2347 -0.0044 0.076 Uiso 0.646(11) 1 calc R U P E 1
C76 C 0.0075(6) 1.1201(6) 0.0285(4) 0.065(2) Uani 0.646(11) 1 d D U P E 1
H76 H -0.0465 1.1530 -0.0084 0.078 Uiso 0.646(11) 1 calc R U P E 1
C77 C 0.0366(6) 1.0233(6) 0.0792(4) 0.0595(18) Uani 0.646(11) 1 d D U P E 1
H77 H 0.0036 0.9894 0.0763 0.071 Uiso 0.646(11) 1 calc R U P E 1
C78 C 0.1140(8) 0.9762(9) 0.1340(5) 0.0501(19) Uani 0.646(11) 1 d D U P E 1
H78 H 0.1348 0.9096 0.1687 0.060 Uiso 0.646(11) 1 calc R U P E 1
P6A P 0.2615(8) 0.9716(5) 0.2084(7) 0.0401(17) Uani 0.354(11) 1 d D U P E 2
Se6A Se 0.3575(4) 1.0262(5) 0.1824(5) 0.0794(12) Uani 0.354(11) 1 d D U P E 2
C67A C 0.2128(14) 0.995(2) 0.2821(10) 0.051(2) Uani 0.354(11) 1 d D U P E 2
C68A C 0.2540(11) 1.0223(13) 0.3227(8) 0.061(2) Uani 0.354(11) 1 d D U P E 2
H68A H 0.3104 1.0248 0.3135 0.074 Uiso 0.354(11) 1 calc R U P E 2
C69A C 0.2145(13) 1.0459(11) 0.3767(7) 0.069(3) Uani 0.354(11) 1 d D U P E 2
H69A H 0.2417 1.0665 0.4035 0.083 Uiso 0.354(11) 1 calc R U P E 2
C70A C 0.1347(12) 1.0383(12) 0.3900(8) 0.079(3) Uani 0.354(11) 1 d D U P E 2
H70A H 0.1040 1.0582 0.4245 0.095 Uiso 0.354(11) 1 calc R U P E 2
C71A C 0.0985(10) 1.0028(12) 0.3549(7) 0.079(3) Uani 0.354(11) 1 d D U P E 2
H71A H 0.0474 0.9915 0.3684 0.095 Uiso 0.354(11) 1 calc R U P E 2
C72A C 0.1361(10) 0.9832(11) 0.2997(7) 0.063(3) Uani 0.354(11) 1 d D U P E 2
H72A H 0.1089 0.9615 0.2739 0.075 Uiso 0.354(11) 1 calc R U P E 2
C73A C 0.1599(19) 1.0218(19) 0.1379(13) 0.045(2) Uani 0.354(11) 1 d D U P E 2
C74A C 0.1158(13) 1.1177(14) 0.0807(10) 0.046(2) Uani 0.354(11) 1 d D U P E 2
H74A H 0.1424 1.1601 0.0752 0.055 Uiso 0.354(11) 1 calc R U P E 2
C75A C 0.0342(10) 1.1543(11) 0.0311(8) 0.050(3) Uani 0.354(11) 1 d D U P E 2
H75A H 0.0067 1.2193 -0.0073 0.060 Uiso 0.354(11) 1 calc R U P E 2
C76A C -0.0045(11) 1.0926(10) 0.0403(7) 0.052(2) Uani 0.354(11) 1 d D U P E 2
H76A H -0.0574 1.1137 0.0061 0.062 Uiso 0.354(11) 1 calc R U P E 2
C77A C 0.0324(11) 1.0006(11) 0.0985(7) 0.054(2) Uani 0.354(11) 1 d D U P E 2
H77A H 0.0028 0.9606 0.1051 0.065 Uiso 0.354(11) 1 calc R U P E 2
C78A C 0.1122(16) 0.9662(16) 0.1473(10) 0.048(3) Uani 0.354(11) 1 d D U P E 2
H78A H 0.1352 0.9040 0.1880 0.057 Uiso 0.354(11) 1 calc R U P E 2
O1 O 0.3354(4) 0.5293(6) 0.5202(3) 0.0742(14) Uani 0.770(17) 1 d D U P A 1
C79 C 0.3144(6) 0.4778(7) 0.5850(3) 0.0706(15) Uani 0.770(17) 1 d D U P A 1
H79A H 0.2931 0.5191 0.6121 0.085 Uiso 0.770(17) 1 calc R U P A 1
H79B H 0.3711 0.4122 0.6146 0.085 Uiso 0.770(17) 1 calc R U P A 1
C80 C 0.2357(6) 0.4622(7) 0.5628(3) 0.0791(16) Uani 0.770(17) 1 d D U P A 1
H80A H 0.1917 0.4668 0.5958 0.095 Uiso 0.770(17) 1 calc R U P A 1
H80B H 0.2621 0.3956 0.5616 0.095 Uiso 0.770(17) 1 calc R U P A 1
C81 C 0.1856(6) 0.5469(6) 0.4896(4) 0.0844(18) Uani 0.770(17) 1 d D U P A 1
H81A H 0.1196 0.5939 0.4893 0.101 Uiso 0.770(17) 1 calc R U P A 1
H81B H 0.1841 0.5198 0.4548 0.101 Uiso 0.770(17) 1 calc R U P A 1
C82 C 0.2446(5) 0.6000(6) 0.4726(5) 0.095(2) Uani 0.770(17) 1 d D U P A 1
H82A H 0.2517 0.6178 0.4228 0.114 Uiso 0.770(17) 1 calc R U P A 1
H82B H 0.2138 0.6625 0.4799 0.114 Uiso 0.770(17) 1 calc R U P A 1
O1A O 0.3180(14) 0.532(2) 0.5077(11) 0.080(3) Uani 0.230(17) 1 d D U P A 2
C79A C 0.2847(17) 0.522(3) 0.5715(11) 0.082(3) Uani 0.230(17) 1 d D U P A 2
H79C H 0.2644 0.5829 0.5795 0.098 Uiso 0.230(17) 1 calc R U P A 2
H79D H 0.3346 0.4626 0.6125 0.098 Uiso 0.230(17) 1 calc R U P A 2
C80A C 0.2006(18) 0.507(3) 0.5603(11) 0.090(3) Uani 0.230(17) 1 d D U P A 2
H80C H 0.2220 0.4351 0.5715 0.107 Uiso 0.230(17) 1 calc R U P A 2
H80D H 0.1551 0.5283 0.5899 0.107 Uiso 0.230(17) 1 calc R U P A 2
C81A C 0.1570(16) 0.572(3) 0.4832(13) 0.085(3) Uani 0.230(17) 1 d D U P A 2
H81C H 0.1012 0.6376 0.4759 0.102 Uiso 0.230(17) 1 calc R U P A 2
H81D H 0.1372 0.5387 0.4612 0.102 Uiso 0.230(17) 1 calc R U P A 2
C82A C 0.2359(17) 0.587(2) 0.4537(11) 0.078(3) Uani 0.230(17) 1 d D U P A 2
H82C H 0.2494 0.5645 0.4154 0.094 Uiso 0.230(17) 1 calc R U P A 2
H82D H 0.2165 0.6599 0.4334 0.094 Uiso 0.230(17) 1 calc R U P A 2
O2 O 0.5540(3) 0.3348(2) 0.53958(18) 0.0675(10) Uani 0.868(7) 1 d D U P A 1
C83 C 0.6389(4) 0.2684(4) 0.5255(3) 0.0657(11) Uani 0.868(7) 1 d D U P A 1
H83A H 0.6870 0.2171 0.5697 0.079 Uiso 0.868(7) 1 calc R U P A 1
H83B H 0.6664 0.3063 0.4932 0.079 Uiso 0.868(7) 1 calc R U P A 1
C84 C 0.6049(4) 0.2198(4) 0.4906(3) 0.0792(14) Uani 0.868(7) 1 d D U P A 1
H84A H 0.5814 0.2618 0.4390 0.095 Uiso 0.868(7) 1 calc R U P A 1
H84B H 0.6566 0.1517 0.4990 0.095 Uiso 0.868(7) 1 calc R U P A 1
C85 C 0.5249(4) 0.2137(5) 0.5261(3) 0.0849(16) Uani 0.868(7) 1 d D U P A 1
H85A H 0.4687 0.2376 0.4907 0.102 Uiso 0.868(7) 1 calc R U P A 1
H85B H 0.5455 0.1436 0.5606 0.102 Uiso 0.868(7) 1 calc R U P A 1
C86 C 0.5033(4) 0.2813(4) 0.5623(3) 0.0889(15) Uani 0.868(7) 1 d D U P A 1
H86A H 0.4342 0.3293 0.5502 0.107 Uiso 0.868(7) 1 calc R U P A 1
H86B H 0.5228 0.2409 0.6142 0.107 Uiso 0.868(7) 1 calc R U P A 1
O2A O 0.539(2) 0.3450(14) 0.5475(9) 0.077(4) Uani 0.132(7) 1 d D U P A 2
C83A C 0.610(2) 0.265(3) 0.533(2) 0.079(3) Uani 0.132(7) 1 d D U P A 2
H83C H 0.6671 0.2221 0.5717 0.095 Uiso 0.132(7) 1 calc R U P A 2
H83D H 0.6286 0.2935 0.4882 0.095 Uiso 0.132(7) 1 calc R U P A 2
C84A C 0.564(3) 0.206(3) 0.527(2) 0.083(3) Uani 0.132(7) 1 d D U P A 2
H84C H 0.5334 0.2313 0.4769 0.099 Uiso 0.132(7) 1 calc R U P A 2
H84D H 0.6120 0.1332 0.5440 0.099 Uiso 0.132(7) 1 calc R U P A 2
C85A C 0.492(2) 0.222(2) 0.572(2) 0.088(4) Uani 0.132(7) 1 d D U P A 2
H85C H 0.5097 0.1578 0.6144 0.105 Uiso 0.132(7) 1 calc R U P A 2
H85D H 0.4281 0.2469 0.5456 0.105 Uiso 0.132(7) 1 calc R U P A 2
C86A C 0.492(2) 0.300(2) 0.5946(16) 0.084(4) Uani 0.132(7) 1 d D U P A 2
H86C H 0.4262 0.3519 0.5903 0.101 Uiso 0.132(7) 1 calc R U P A 2
H86D H 0.5266 0.2675 0.6442 0.101 Uiso 0.132(7) 1 calc R U P A 2
O3 O 0.7355(5) 0.6153(6) 0.0252(4) 0.0908(19) Uani 0.567(3) 1 d D U P F 1
C87 C 0.7068(8) 0.7167(8) -0.0049(6) 0.102(2) Uani 0.567(3) 1 d D U P F 1
H87A H 0.7587 0.7287 -0.0226 0.123 Uiso 0.567(3) 1 calc R U P F 1
H87B H 0.6852 0.7464 0.0294 0.123 Uiso 0.567(3) 1 calc R U P F 1
C88 C 0.6211(7) 0.7620(8) -0.0684(5) 0.107(2) Uani 0.567(3) 1 d D U P F 1
H88A H 0.5754 0.8336 -0.0802 0.128 Uiso 0.567(3) 1 calc R U P F 1
H88B H 0.6444 0.7565 -0.1111 0.128 Uiso 0.567(3) 1 calc R U P F 1
C89 C 0.5780(7) 0.6991(7) -0.0402(8) 0.087(2) Uani 0.567(3) 1 d D U P F 1
H89A H 0.5470 0.6942 -0.0784 0.104 Uiso 0.567(3) 1 calc R U P F 1
H89B H 0.5308 0.7252 -0.0129 0.104 Uiso 0.567(3) 1 calc R U P F 1
C90 C 0.6631(6) 0.5984(6) 0.0072(5) 0.084(2) Uani 0.567(3) 1 d D U P F 1
H90A H 0.6453 0.5646 0.0505 0.100 Uiso 0.567(3) 1 calc R U P F 1
H90B H 0.6857 0.5542 -0.0178 0.100 Uiso 0.567(3) 1 calc R U P F 1
O3A O 0.7630(9) 0.6151(11) 0.0056(7) 0.091(3) Uani 0.311(3) 1 d D U P G 2
C87A C 0.7198(13) 0.7211(13) -0.0283(13) 0.099(3) Uani 0.311(3) 1 d D U P G 2
H87C H 0.7322 0.7430 -0.0766 0.118 Uiso 0.311(3) 1 calc R U P G 2
H87D H 0.7453 0.7458 -0.0013 0.118 Uiso 0.311(3) 1 calc R U P G 2
C88A C 0.6098(12) 0.7639(12) -0.0316(11) 0.097(3) Uani 0.311(3) 1 d D U P G 2
H88C H 0.5916 0.7740 0.0112 0.117 Uiso 0.311(3) 1 calc R U P G 2
H88D H 0.5712 0.8276 -0.0744 0.117 Uiso 0.311(3) 1 calc R U P G 2
C89A C 0.6028(11) 0.6775(15) -0.0345(16) 0.092(3) Uani 0.311(3) 1 d D U P G 2
H89C H 0.5582 0.7006 -0.0781 0.111 Uiso 0.311(3) 1 calc R U P G 2
H89D H 0.5807 0.6462 0.0070 0.111 Uiso 0.311(3) 1 calc R U P G 2
C90A C 0.7027(11) 0.6036(11) -0.0342(9) 0.093(3) Uani 0.311(3) 1 d D U P G 2
H90C H 0.7139 0.5336 -0.0122 0.111 Uiso 0.311(3) 1 calc R U P G 2
H90D H 0.7134 0.6192 -0.0831 0.111 Uiso 0.311(3) 1 calc R U P G 2
O3B O 0.739(2) 0.687(2) -0.0367(18) 0.098(3) Uani 0.122(3) 1 d D U P H 3
C87B C 0.663(3) 0.757(3) -0.017(3) 0.097(3) Uani 0.122(3) 1 d D U P H 3
H87E H 0.6440 0.8274 -0.0495 0.117 Uiso 0.122(3) 1 calc R U P H 3
H87F H 0.6820 0.7451 0.0319 0.117 Uiso 0.122(3) 1 calc R U P H 3
C88B C 0.5831(19) 0.733(3) -0.024(3) 0.096(4) Uani 0.122(3) 1 d D U P H 3
H88E H 0.5437 0.7442 0.0110 0.115 Uiso 0.122(3) 1 calc R U P H 3
H88F H 0.5419 0.7764 -0.0723 0.115 Uiso 0.122(3) 1 calc R U P H 3
C89B C 0.634(3) 0.624(3) -0.011(3) 0.089(3) Uani 0.122(3) 1 d D U P H 3
H89E H 0.6147 0.6150 -0.0515 0.107 Uiso 0.122(3) 1 calc R U P H 3
H89F H 0.6223 0.5826 0.0323 0.107 Uiso 0.122(3) 1 calc R U P H 3
C90B C 0.737(2) 0.597(2) -0.002(3) 0.095(3) Uani 0.122(3) 1 d D U P H 3
H90E H 0.7672 0.5644 0.0488 0.114 Uiso 0.122(3) 1 calc R U P H 3
H90F H 0.7722 0.5496 -0.0232 0.114 Uiso 0.122(3) 1 calc R U P H 3


_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
Se3 P3 2.1385(7) . ?
Se3 Co1 2.6637(4) . ?
Se4 P4 2.1030(7) . ?
Se5 P5 2.1342(8) . ?
Se5 Co1 2.5962(4) . ?
Co1 N1 2.088(4) . ?
Co1 N4 2.093(2) . ?
Co1 N1A 2.094(4) . ?
Co1 N7 2.131(2) . ?
Co1 Se1A 2.631(4) . ?
Co1 Se1 2.634(4) . ?
Co1 K1 3.8770(8) . ?
K1 O2A 2.73(3) 2_666 ?
K1 N2A 2.785(5) . ?
K1 O2 2.788(3) . ?
K1 O2A 2.789(10) . ?
K1 N8 2.831(2) . ?
K1 N2 2.835(5) . ?
K1 O1A 2.854(8) . ?
K1 O1 2.858(4) . ?
K1 O2 2.895(4) 2_666 ?
K1 N5 2.940(2) . ?
K1 N7 3.224(2) . ?
K1 O1 3.325(7) 2_666 ?
P3 C29 1.803(4) . ?
P3 C27 1.804(2) . ?
P3 C35A 1.809(6) . ?
P3 C35B 1.810(7) . ?
P3 C29A 1.814(6) . ?
P3 C29B 1.830(6) . ?
P3 C35 1.834(5) . ?
P4 C28 1.798(2) . ?
P4 C41 1.817(3) . ?
P4 C41A 1.817(3) . ?
P4 C47 1.820(3) . ?
P5 C53 1.801(2) . ?
P5 C61A 1.808(7) . ?
P5 C61 1.809(5) . ?
P5 C55 1.814(5) . ?
P5 C55A 1.817(7) . ?
N4 N5 1.337(3) . ?
N4 C27 1.357(3) . ?
N5 N6 1.328(3) . ?
N6 C28 1.355(3) . ?
N7 N8 1.334(3) . ?
N7 C53 1.357(3) . ?
N8 N9 1.330(3) . ?
N9 C54 1.356(3) . ?
C1 N1 1.353(5) . ?
C1 C2 1.401(5) . ?
C1 P1 1.799(4) . ?
C2 N3 1.354(5) . ?
C2 P2 1.797(4) . ?
N1 N2 1.339(5) . ?
N2 N3 1.342(5) . ?
P1 C9 1.803(5) . ?
P1 C3 1.827(5) . ?
P1 Se1 2.143(4) . ?
C3 C8 1.385(6) . ?
C3 C4 1.396(5) . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 C14 1.395(5) . ?
C10 C11 1.418(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.813(5) . ?
P2 C21 1.828(4) . ?
P2 Se2 2.114(4) . ?
C15 C20 1.380(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.382(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C1A N1A 1.354(5) . ?
C1A C2A 1.397(5) . ?
C1A P1A 1.802(4) . ?
C2A N3A 1.349(5) . ?
C2A P2A 1.803(4) . ?
N1A N2A 1.341(5) . ?
N2A N3A 1.330(5) . ?
P1A C9A 1.813(5) . ?
P1A C3A 1.817(5) . ?
P1A Se1A 2.135(4) . ?
C3A C8A 1.383(6) . ?
C3A C4A 1.387(6) . ?
C4A C5A 1.390(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.352(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.372(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.401(6) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.378(6) . ?
C9A C14A 1.399(6) . ?
C10A C11A 1.419(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.368(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.364(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.392(7) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
P2A C15A 1.818(5) . ?
P2A C21A 1.822(5) . ?
P2A C21B 1.826(8) . ?
P2A Se2A 2.102(4) . ?
C15A C16A 1.382(6) . ?
C15A C20A 1.393(6) . ?
C16A C17A 1.390(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.361(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.383(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.386(6) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C26A 1.375(8) . ?
C21A C22A 1.397(8) . ?
C22A C23A 1.398(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.367(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.379(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.399(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C21B C26B 1.381(13) . ?
C21B C22B 1.393(13) . ?
C22B C23B 1.383(13) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.403(13) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(13) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.395(13) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27 C28 1.393(3) . ?
C29 C30 1.377(6) . ?
C29 C34 1.398(6) . ?
C30 C31 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.398(7) . ?
C35 C40 1.398(6) . ?
C36 C37 1.398(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C29A C30A 1.379(7) . ?
C29A C34A 1.391(6) . ?
C30A C31A 1.384(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.370(7) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.371(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.387(7) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C40A 1.385(7) . ?
C35A C36A 1.391(7) . ?
C36A C37A 1.391(7) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.382(8) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.385(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.394(7) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C29B C30B 1.381(7) . ?
C29B C34B 1.396(7) . ?
C30B C31B 1.385(6) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.373(8) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.367(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.385(8) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C40B 1.381(8) . ?
C35B C36B 1.391(8) . ?
C36B C37B 1.391(8) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.382(8) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.386(8) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.394(8) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41 C46 1.386(10) . ?
C41 C42 1.386(10) . ?
C42 C43 1.376(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41A C42A 1.390(10) . ?
C41A C46A 1.391(10) . ?
C42A C43A 1.402(10) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.377(10) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.375(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.388(10) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C48 1.383(4) . ?
C47 C52 1.390(4) . ?
C48 C49 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.354(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C54 P6 1.803(4) . ?
C54 P6A 1.815(7) . ?
C55 C60 1.368(8) . ?
C55 C56 1.397(8) . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.345(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.373(8) . ?
C61 C62 1.404(11) . ?
C62 C63 1.386(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.352(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C55A C56A 1.379(12) . ?
C55A C60A 1.389(11) . ?
C56A C57A 1.394(11) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.374(12) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.352(12) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.377(10) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61A C66A 1.378(12) . ?
C61A C62A 1.392(12) . ?
C62A C63A 1.394(10) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.386(11) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.383(12) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.379(12) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
P6 C67 1.814(7) . ?
P6 C73 1.817(7) . ?
P6 Se6 2.086(6) . ?
C67 C72 1.378(8) . ?
C67 C68 1.383(8) . ?
C68 C69 1.384(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.376(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.374(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.372(8) . ?
C73 C74 1.405(8) . ?
C74 C75 1.379(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.376(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.385(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
P6A C67A 1.821(12) . ?
P6A C73A 1.841(11) . ?
P6A Se6A 2.108(10) . ?
C67A C72A 1.375(12) . ?
C67A C68A 1.387(12) . ?
C68A C69A 1.393(11) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.375(12) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.364(12) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.381(11) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.405(12) . ?
C73A C78A 1.410(12) . ?
C74A C75A 1.405(11) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.380(11) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.381(10) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.386(12) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
O1 C82 1.436(6) . ?
O1 C79 1.437(6) . ?
O1 K1 3.325(7) 2_666 ?
C79 C80 1.514(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.515(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.529(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O1A C82A 1.407(14) . ?
O1A C79A 1.420(14) . ?
C79A C80A 1.525(15) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A C81A 1.497(15) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A C82A 1.501(15) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
O2 C86 1.424(6) . ?
O2 C83 1.429(5) . ?
O2 K1 2.895(4) 2_666 ?
C83 C84 1.523(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.518(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.488(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2A C86A 1.434(11) . ?
O2A C83A 1.435(11) . ?
O2A K1 2.73(3) 2_666 ?
C83A C84A 1.516(11) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.511(11) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.530(11) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A K1 3.48(3) 2_666 ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
O3 C87 1.376(10) . ?
O3 C90 1.406(9) . ?
C87 C88 1.595(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.452(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.514(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3A C90A 1.403(13) . ?
O3A C87A 1.409(14) . ?
C87A C88A 1.579(14) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.502(15) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.514(15) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
O3B C90B 1.405(16) . ?
O3B C87B 1.431(16) . ?
C87B C88B 1.537(16) . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C88B C89B 1.502(16) . ?
C88B H88E 0.9900 . ?
C88B H88F 0.9900 . ?
C89B C90B 1.506(16) . ?
C89B H89E 0.9900 . ?
C89B H89F 0.9900 . ?
C90B H90E 0.9900 . ?
C90B H90F 0.9900 . ?

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
P3 Se3 Co1 95.71(2) . . ?
P5 Se5 Co1 95.28(2) . . ?
N1 Co1 N4 95.8(3) . . ?
N4 Co1 N1A 95.8(3) . . ?
N1 Co1 N7 101.64(16) . . ?
N4 Co1 N7 94.67(7) . . ?
N1A Co1 N7 101.31(16) . . ?
N1 Co1 Se5 91.6(3) . . ?
N4 Co1 Se5 171.96(5) . . ?
N1A Co1 Se5 91.5(3) . . ?
N7 Co1 Se5 87.00(5) . . ?
N4 Co1 Se1A 91.73(19) . . ?
N1A Co1 Se1A 85.47(14) . . ?
N7 Co1 Se1A 170.13(15) . . ?
Se5 Co1 Se1A 85.65(18) . . ?
N1 Co1 Se1 85.23(15) . . ?
N4 Co1 Se1 89.92(19) . . ?
N7 Co1 Se1 171.29(14) . . ?
Se5 Co1 Se1 87.46(18) . . ?
N1 Co1 Se3 169.92(15) . . ?
N4 Co1 Se3 85.36(5) . . ?
N1A Co1 Se3 170.23(14) . . ?
N7 Co1 Se3 88.23(5) . . ?
Se5 Co1 Se3 86.827(15) . . ?
Se1A Co1 Se3 84.80(9) . . ?
Se1 Co1 Se3 84.76(9) . . ?
N1 Co1 K1 62.09(19) . . ?
N4 Co1 K1 62.49(5) . . ?
N1A Co1 K1 61.88(19) . . ?
N7 Co1 K1 56.27(5) . . ?
Se5 Co1 K1 124.352(17) . . ?
Se1A Co1 K1 133.59(14) . . ?
Se1 Co1 K1 132.39(14) . . ?
Se3 Co1 K1 126.550(15) . . ?
O2A K1 N2A 116.6(7) 2_666 . ?
O2A K1 O2A 100.7(5) 2_666 . ?
N2A K1 O2A 102.5(7) . . ?
O2A K1 N8 79.0(3) 2_666 . ?
N2A K1 N8 91.51(14) . . ?
O2 K1 N8 169.53(11) . . ?
O2A K1 N8 164.2(7) . . ?
O2 K1 N2 98.12(16) . . ?
N8 K1 N2 89.54(14) . . ?
O2A K1 O1A 81.8(10) 2_666 . ?
N2A K1 O1A 161.6(7) . . ?
O2A K1 O1A 71.7(10) . . ?
N8 K1 O1A 92.7(6) . . ?
O2 K1 O1 74.17(19) . . ?
N8 K1 O1 96.96(17) . . ?
N2 K1 O1 167.1(2) . . ?
O2 K1 O2 103.39(9) . 2_666 ?
N8 K1 O2 78.48(7) . 2_666 ?
N2 K1 O2 120.60(17) . 2_666 ?
O1 K1 O2 71.75(19) . 2_666 ?
O2A K1 N5 154.0(6) 2_666 . ?
N2A K1 N5 78.67(15) . . ?
O2 K1 N5 94.67(10) . . ?
O2A K1 N5 95.8(5) . . ?
N8 K1 N5 79.68(6) . . ?
N2 K1 N5 79.26(15) . . ?
O1A K1 N5 84.5(6) . . ?
O1 K1 N5 90.97(17) . . ?
O2 K1 N5 150.08(9) 2_666 . ?
O2A K1 N7 89.2(3) 2_666 . ?
N2A K1 N7 67.20(14) . . ?
O2 K1 N7 162.39(10) . . ?
O2A K1 N7 168.4(6) . . ?
N8 K1 N7 24.36(5) . . ?
N2 K1 N7 65.21(13) . . ?
O1A K1 N7 116.2(5) . . ?
O1 K1 N7 121.02(16) . . ?
O2 K1 N7 90.71(7) 2_666 . ?
N5 K1 N7 77.24(5) . . ?
O2 K1 O1 66.28(16) . 2_666 ?
N8 K1 O1 123.11(15) . 2_666 ?
N2 K1 O1 73.96(16) . 2_666 ?
O1 K1 O1 110.99(11) . 2_666 ?
O2 K1 O1 65.96(16) 2_666 2_666 ?
N5 K1 O1 143.95(14) . 2_666 ?
N7 K1 O1 111.53(12) . 2_666 ?
C29 P3 C27 109.5(2) . . ?
C27 P3 C35A 111.4(4) . . ?
C27 P3 C35B 110.1(15) . . ?
C27 P3 C29A 104.9(3) . . ?
C35A P3 C29A 110.9(5) . . ?
C27 P3 C29B 104.7(3) . . ?
C35B P3 C29B 107.5(6) . . ?
C29 P3 C35 110.2(3) . . ?
C27 P3 C35 110.9(5) . . ?
C29 P3 Se3 111.21(18) . . ?
C27 P3 Se3 108.72(8) . . ?
C35A P3 Se3 113.8(5) . . ?
C35B P3 Se3 112.5(14) . . ?
C29A P3 Se3 106.6(3) . . ?
C29B P3 Se3 113.0(3) . . ?
C35 P3 Se3 106.4(4) . . ?
C28 P4 C41 104.3(6) . . ?
C28 P4 C41A 101.7(6) . . ?
C28 P4 C47 105.61(11) . . ?
C41 P4 C47 105.2(7) . . ?
C41A P4 C47 105.9(7) . . ?
C28 P4 Se4 114.55(8) . . ?
C41 P4 Se4 114.6(5) . . ?
C41A P4 Se4 116.2(6) . . ?
C47 P4 Se4 111.74(9) . . ?
C53 P5 C61A 106.7(12) . . ?
C53 P5 C61 110.1(7) . . ?
C53 P5 C55 109.0(3) . . ?
C61 P5 C55 109.4(4) . . ?
C53 P5 C55A 104.4(4) . . ?
C61A P5 C55A 110.5(6) . . ?
C53 P5 Se5 109.22(8) . . ?
C61A P5 Se5 110.1(13) . . ?
C61 P5 Se5 108.0(7) . . ?
C55 P5 Se5 111.1(3) . . ?
C55A P5 Se5 115.4(4) . . ?
N5 N4 C27 108.40(18) . . ?
N5 N4 Co1 119.89(14) . . ?
C27 N4 Co1 128.86(15) . . ?
N5 N4 K1 56.75(11) . . ?
C27 N4 K1 139.14(14) . . ?
Co1 N4 K1 84.98(6) . . ?
N6 N5 N4 110.19(18) . . ?
N6 N5 K1 128.48(15) . . ?
N4 N5 K1 100.91(13) . . ?
N5 N6 C28 107.43(19) . . ?
N8 N7 C53 108.11(19) . . ?
N8 N7 Co1 119.37(15) . . ?
C53 N7 Co1 125.49(16) . . ?
N8 N7 K1 61.07(11) . . ?
C53 N7 K1 137.91(15) . . ?
Co1 N7 K1 90.38(6) . . ?
N9 N8 N7 110.34(19) . . ?
N9 N8 K1 130.07(15) . . ?
N7 N8 K1 94.57(13) . . ?
N8 N9 C54 107.6(2) . . ?
N1 C1 C2 106.1(3) . . ?
N1 C1 P1 118.4(3) . . ?
C2 C1 P1 135.4(3) . . ?
N3 C2 C1 107.6(3) . . ?
N3 C2 P2 119.0(3) . . ?
C1 C2 P2 133.4(4) . . ?
N2 N1 C1 109.1(3) . . ?
N2 N1 Co1 118.3(3) . . ?
C1 N1 Co1 130.5(3) . . ?
N2 N1 K1 52.8(3) . . ?
C1 N1 K1 138.0(3) . . ?
Co1 N1 K1 85.43(18) . . ?
N1 N2 N3 109.2(3) . . ?
N1 N2 K1 105.1(4) . . ?
N3 N2 K1 125.2(4) . . ?
N2 N3 C2 108.1(3) . . ?
C1 P1 C9 108.7(3) . . ?
C1 P1 C3 110.2(3) . . ?
C9 P1 C3 110.1(3) . . ?
C1 P1 Se1 107.9(2) . . ?
C9 P1 Se1 109.4(3) . . ?
C3 P1 Se1 110.5(3) . . ?
P1 Se1 Co1 96.75(15) . . ?
C8 C3 C4 119.9(4) . . ?
C8 C3 P1 117.6(3) . . ?
C4 C3 P1 122.5(4) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 P1 116.7(3) . . ?
C14 C9 P1 122.1(4) . . ?
C9 C10 C11 117.8(5) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C2 P2 C15 105.5(3) . . ?
C2 P2 C21 105.0(3) . . ?
C15 P2 C21 103.4(3) . . ?
C2 P2 Se2 114.2(3) . . ?
C15 P2 Se2 114.4(3) . . ?
C21 P2 Se2 113.2(3) . . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 P2 121.9(3) . . ?
C16 C15 P2 119.3(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 121.0(4) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P2 122.5(4) . . ?
C22 C21 P2 117.9(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1A C1A C2A 106.4(3) . . ?
N1A C1A P1A 118.0(3) . . ?
C2A C1A P1A 135.3(3) . . ?
N3A C2A C1A 108.0(3) . . ?
N3A C2A P2A 118.3(3) . . ?
C1A C2A P2A 133.4(4) . . ?
N2A N1A C1A 107.7(3) . . ?
N2A N1A Co1 121.3(3) . . ?
C1A N1A Co1 129.9(3) . . ?
N2A N1A K1 50.9(3) . . ?
C1A N1A K1 138.3(4) . . ?
Co1 N1A K1 85.54(18) . . ?
N3A N2A N1A 110.6(3) . . ?
N3A N2A K1 124.9(4) . . ?
N1A N2A K1 107.2(4) . . ?
N2A N3A C2A 107.3(3) . . ?
C1A P1A C9A 107.9(3) . . ?
C1A P1A C3A 109.4(3) . . ?
C9A P1A C3A 110.3(3) . . ?
C1A P1A Se1A 107.9(2) . . ?
C9A P1A Se1A 109.9(3) . . ?
C3A P1A Se1A 111.3(3) . . ?
P1A Se1A Co1 96.70(15) . . ?
C8A C3A C4A 119.9(4) . . ?
C8A C3A P1A 117.2(3) . . ?
C4A C3A P1A 122.8(4) . . ?
C3A C4A C5A 118.4(5) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C6A C5A C4A 121.6(5) . . ?
C6A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C5A C6A C7A 121.0(5) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C6A C7A C8A 118.6(5) . . ?
C6A C7A H7A 120.7 . . ?
C8A C7A H7A 120.7 . . ?
C3A C8A C7A 120.5(5) . . ?
C3A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C10A C9A C14A 119.9(4) . . ?
C10A C9A P1A 119.5(4) . . ?
C14A C9A P1A 120.6(4) . . ?
C9A C10A C11A 118.2(5) . . ?
C9A C10A H10A 120.9 . . ?
C11A C10A H10A 120.9 . . ?
C12A C11A C10A 118.6(5) . . ?
C12A C11A H11A 120.7 . . ?
C10A C11A H11A 120.7 . . ?
C13A C12A C11A 121.2(5) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C12A C13A C14A 119.6(5) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
C13A C14A C9A 119.6(5) . . ?
C13A C14A H14A 120.2 . . ?
C9A C14A H14A 120.2 . . ?
C2A P2A C15A 103.0(3) . . ?
C2A P2A C21A 105.2(4) . . ?
C15A P2A C21A 103.9(3) . . ?
C2A P2A Se2A 114.1(3) . . ?
C15A P2A Se2A 115.6(3) . . ?
C21A P2A Se2A 113.7(3) . . ?
C16A C15A C20A 119.3(4) . . ?
C16A C15A P2A 120.2(4) . . ?
C20A C15A P2A 120.6(3) . . ?
C15A C16A C17A 120.9(5) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C18A C17A C16A 118.9(5) . . ?
C18A C17A H17A 120.5 . . ?
C16A C17A H17A 120.5 . . ?
C17A C18A C19A 121.6(5) . . ?
C17A C18A H18A 119.2 . . ?
C19A C18A H18A 119.2 . . ?
C18A C19A C20A 119.4(5) . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A H19A 120.3 . . ?
C19A C20A C15A 119.8(4) . . ?
C19A C20A H20A 120.1 . . ?
C15A C20A H20A 120.1 . . ?
C26A C21A C22A 118.7(5) . . ?
C26A C21A P2A 122.6(5) . . ?
C22A C21A P2A 118.7(5) . . ?
C21A C22A C23A 120.6(6) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 119.4(6) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23A C24A C25A 119.6(6) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 119.6(6) . . ?
C24A C25A H25A 120.2 . . ?
C26A C25A H25A 120.2 . . ?
C21A C26A C25A 120.1(6) . . ?
C21A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C26B C21B C22B 119.8(9) . . ?
C23B C22B C21B 119.9(11) . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
C22B C23B C24B 118.1(11) . . ?
C22B C23B H23B 120.9 . . ?
C24B C23B H23B 120.9 . . ?
C25B C24B C23B 118.3(11) . . ?
C25B C24B H24B 120.8 . . ?
C23B C24B H24B 120.8 . . ?
C24B C25B C26B 118.3(11) . . ?
C24B C25B H25B 120.9 . . ?
C26B C25B H25B 120.9 . . ?
C21B C26B C25B 120.2(10) . . ?
C21B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
N4 C27 C28 105.95(19) . . ?
N4 C27 P3 117.93(16) . . ?
C28 C27 P3 136.00(17) . . ?
N6 C28 C27 108.0(2) . . ?
N6 C28 P4 119.43(17) . . ?
C27 C28 P4 132.20(17) . . ?
C30 C29 C34 120.1(4) . . ?
C30 C29 P3 115.2(4) . . ?
C34 C29 P3 124.6(5) . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 118.9(6) . . ?
C33 C34 H34 120.6 . . ?
C29 C34 H34 120.6 . . ?
C36 C35 C40 118.5(5) . . ?
C36 C35 P3 122.9(5) . . ?
C40 C35 P3 118.6(5) . . ?
C35 C36 C37 120.0(6) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.4(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C35 121.3(6) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C30A C29A C34A 119.0(6) . . ?
C30A C29A P3 119.5(6) . . ?
C34A C29A P3 121.5(6) . . ?
C29A C30A C31A 120.4(6) . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A H30A 119.8 . . ?
C32A C31A C30A 120.1(7) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.5(7) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A C34A 119.7(7) . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A H33A 120.2 . . ?
C33A C34A C29A 120.3(7) . . ?
C33A C34A H34A 119.8 . . ?
C29A C34A H34A 119.8 . . ?
C40A C35A C36A 120.5(6) . . ?
C40A C35A P3 113.4(8) . . ?
C36A C35A P3 126.0(8) . . ?
C37A C36A C35A 118.6(7) . . ?
C37A C36A H36A 120.7 . . ?
C35A C36A H36A 120.7 . . ?
C38A C37A C36A 121.1(7) . . ?
C38A C37A H37A 119.4 . . ?
C36A C37A H37A 119.4 . . ?
C37A C38A C39A 120.0(7) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C40A 119.4(7) . . ?
C38A C39A H39A 120.3 . . ?
C40A C39A H39A 120.3 . . ?
C35A C40A C39A 120.3(7) . . ?
C35A C40A H40A 119.9 . . ?
C39A C40A H40A 119.9 . . ?
C30B C29B C34B 118.0(6) . . ?
C30B C29B P3 129.4(5) . . ?
C34B C29B P3 112.2(7) . . ?
C29B C30B C31B 121.0(6) . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.5 . . ?
C32B C31B C30B 120.3(8) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C33B C32B C31B 119.8(8) . . ?
C33B C32B H32B 120.1 . . ?
C31B C32B H32B 120.1 . . ?
C32B C33B C34B 120.4(8) . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B C29B 120.6(8) . . ?
C33B C34B H34B 119.7 . . ?
C29B C34B H34B 119.7 . . ?
C40B C35B C36B 122.0(8) . . ?
C40B C35B P3 124.2(12) . . ?
C36B C35B P3 113.3(11) . . ?
C35B C36B C37B 117.8(8) . . ?
C35B C36B H36B 121.1 . . ?
C37B C36B H36B 121.1 . . ?
C38B C37B C36B 120.2(9) . . ?
C38B C37B H37B 119.9 . . ?
C36B C37B H37B 119.9 . . ?
C37B C38B C39B 121.3(9) . . ?
C37B C38B H38B 119.4 . . ?
C39B C38B H38B 119.4 . . ?
C38B C39B C40B 118.0(9) . . ?
C38B C39B H39B 121.0 . . ?
C40B C39B H39B 121.0 . . ?
C35B C40B C39B 119.5(9) . . ?
C35B C40B H40B 120.2 . . ?
C39B C40B H40B 120.2 . . ?
C46 C41 C42 119.5(8) . . ?
C46 C41 P4 124.4(10) . . ?
C42 C41 P4 116.0(9) . . ?
C43 C42 C41 120.1(8) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.5(8) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.8(9) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119.9(9) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C42A C41A C46A 119.2(8) . . ?
C42A C41A P4 122.4(10) . . ?
C46A C41A P4 118.4(10) . . ?
C41A C42A C43A 119.9(9) . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 119.8(9) . . ?
C44A C43A H43A 120.1 . . ?
C42A C43A H43A 120.1 . . ?
C45A C44A C43A 120.4(9) . . ?
C45A C44A H44A 119.8 . . ?
C43A C44A H44A 119.8 . . ?
C44A C45A C46A 120.1(9) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C41A 120.4(9) . . ?
C45A C46A H46A 119.8 . . ?
C41A C46A H46A 119.8 . . ?
C48 C47 C52 119.3(3) . . ?
C48 C47 P4 121.1(2) . . ?
C52 C47 P4 119.6(2) . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
N7 C53 C54 106.5(2) . . ?
N7 C53 P5 115.50(17) . . ?
C54 C53 P5 137.92(19) . . ?
N9 C54 C53 107.5(2) . . ?
N9 C54 P6 118.0(3) . . ?
C53 C54 P6 134.0(3) . . ?
N9 C54 P6A 114.0(4) . . ?
C53 C54 P6A 138.0(4) . . ?
C60 C55 C56 119.9(5) . . ?
C60 C55 P5 120.6(5) . . ?
C56 C55 P5 119.5(5) . . ?
C57 C56 C55 119.8(7) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.8(8) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 120.3(8) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 119.1(7) . . ?
C55 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C66 C61 C62 118.7(7) . . ?
C66 C61 P5 120.3(7) . . ?
C62 C61 P5 119.8(7) . . ?
C63 C62 C61 118.4(6) . . ?
C63 C62 H62 120.8 . . ?
C61 C62 H62 120.8 . . ?
C64 C63 C62 121.7(6) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 120.2(7) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 119.5(9) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 121.0(9) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C56A C55A C60A 117.2(8) . . ?
C56A C55A P5 118.4(9) . . ?
C60A C55A P5 124.4(9) . . ?
C55A C56A C57A 119.2(10) . . ?
C55A C56A H56A 120.4 . . ?
C57A C56A H56A 120.4 . . ?
C58A C57A C56A 121.3(11) . . ?
C58A C57A H57A 119.4 . . ?
C56A C57A H57A 119.4 . . ?
C59A C58A C57A 120.8(13) . . ?
C59A C58A H58A 119.6 . . ?
C57A C58A H58A 119.6 . . ?
C58A C59A C60A 117.6(12) . . ?
C58A C59A H59A 121.2 . . ?
C60A C59A H59A 121.2 . . ?
C59A C60A C55A 124.0(9) . . ?
C59A C60A H60A 118.0 . . ?
C55A C60A H60A 118.0 . . ?
C66A C61A C62A 120.1(10) . . ?
C66A C61A P5 114.9(11) . . ?
C62A C61A P5 124.4(10) . . ?
C61A C62A C63A 118.8(9) . . ?
C61A C62A H62A 120.6 . . ?
C63A C62A H62A 120.6 . . ?
C64A C63A C62A 119.7(9) . . ?
C64A C63A H63A 120.1 . . ?
C62A C63A H63A 120.1 . . ?
C65A C64A C63A 120.3(11) . . ?
C65A C64A H64A 119.8 . . ?
C63A C64A H64A 119.8 . . ?
C66A C65A C64A 119.8(13) . . ?
C66A C65A H65A 120.1 . . ?
C64A C65A H65A 120.1 . . ?
C61A C66A C65A 119.9(13) . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C54 P6 C67 104.3(5) . . ?
C54 P6 C73 105.1(5) . . ?
C67 P6 C73 106.1(7) . . ?
C54 P6 Se6 118.5(3) . . ?
C67 P6 Se6 112.2(4) . . ?
C73 P6 Se6 109.9(5) . . ?
C72 C67 C68 119.8(6) . . ?
C72 C67 P6 123.2(6) . . ?
C68 C67 P6 116.8(5) . . ?
C67 C68 C69 119.4(6) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C70 C69 C68 120.6(6) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C71 C70 C69 120.3(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 119.1(6) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
C67 C72 C71 120.7(7) . . ?
C67 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C78 C73 C74 121.6(7) . . ?
C78 C73 P6 123.5(7) . . ?
C74 C73 P6 114.7(6) . . ?
C75 C74 C73 118.0(7) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C76 C75 C74 120.8(6) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 120.4(6) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C77 C76 119.8(7) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C73 C78 C77 119.2(7) . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C54 P6A C67A 105.2(10) . . ?
C54 P6A C73A 101.9(10) . . ?
C67A P6A C73A 106.8(13) . . ?
C54 P6A Se6A 114.4(6) . . ?
C67A P6A Se6A 110.2(7) . . ?
C73A P6A Se6A 117.2(8) . . ?
C72A C67A C68A 118.9(11) . . ?
C72A C67A P6A 120.3(10) . . ?
C68A C67A P6A 120.7(10) . . ?
C67A C68A C69A 121.3(11) . . ?
C67A C68A H68A 119.3 . . ?
C69A C68A H68A 119.3 . . ?
C70A C69A C68A 117.7(11) . . ?
C70A C69A H69A 121.2 . . ?
C68A C69A H69A 121.2 . . ?
C71A C70A C69A 121.5(12) . . ?
C71A C70A H70A 119.2 . . ?
C69A C70A H70A 119.2 . . ?
C70A C71A C72A 120.1(12) . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A C71A 120.0(11) . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C74A C73A C78A 115.8(11) . . ?
C74A C73A P6A 126.1(12) . . ?
C78A C73A P6A 117.4(11) . . ?
C73A C74A C75A 123.4(11) . . ?
C73A C74A H74A 118.3 . . ?
C75A C74A H74A 118.3 . . ?
C76A C75A C74A 117.7(11) . . ?
C76A C75A H75A 121.1 . . ?
C74A C75A H75A 121.1 . . ?
C75A C76A C77A 121.0(11) . . ?
C75A C76A H76A 119.5 . . ?
C77A C76A H76A 119.5 . . ?
C76A C77A C78A 120.4(11) . . ?
C76A C77A H77A 119.8 . . ?
C78A C77A H77A 119.8 . . ?
C77A C78A C73A 121.3(11) . . ?
C77A C78A H78A 119.3 . . ?
C73A C78A H78A 119.3 . . ?
C82 O1 C79 104.8(4) . . ?
C82 O1 K1 98.7(4) . . ?
C79 O1 K1 147.6(5) . . ?
C82 O1 K1 147.4(5) . 2_666 ?
C79 O1 K1 100.0(3) . 2_666 ?
K1 O1 K1 69.01(11) . 2_666 ?
O1 C79 C80 105.6(4) . . ?
O1 C79 H79A 110.6 . . ?
C80 C79 H79A 110.6 . . ?
O1 C79 H79B 110.6 . . ?
C80 C79 H79B 110.6 . . ?
H79A C79 H79B 108.8 . . ?
C79 C80 C81 104.3(4) . . ?
C79 C80 H80A 110.9 . . ?
C81 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
C81 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C80 C81 C82 104.6(4) . . ?
C80 C81 H81A 110.8 . . ?
C82 C81 H81A 110.8 . . ?
C80 C81 H81B 110.8 . . ?
C82 C81 H81B 110.8 . . ?
H81A C81 H81B 108.9 . . ?
O1 C82 C81 105.9(5) . . ?
O1 C82 K1 56.6(3) . . ?
C81 C82 K1 124.6(7) . . ?
O1 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
K1 C82 H82A 54.0 . . ?
O1 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
K1 C82 H82B 124.9 . . ?
H82A C82 H82B 108.7 . . ?
C82A O1A C79A 105.3(12) . . ?
C82A O1A K1 96.9(11) . . ?
C79A O1A K1 157.7(13) . . ?
O1A C79A C80A 104.0(13) . . ?
O1A C79A H79C 110.9 . . ?
C80A C79A H79C 110.9 . . ?
O1A C79A H79D 110.9 . . ?
C80A C79A H79D 110.9 . . ?
H79C C79A H79D 109.0 . . ?
C81A C80A C79A 103.4(13) . . ?
C81A C80A H80C 111.1 . . ?
C79A C80A H80C 111.1 . . ?
C81A C80A H80D 111.1 . . ?
C79A C80A H80D 111.1 . . ?
H80C C80A H80D 109.0 . . ?
C80A C81A C82A 103.1(12) . . ?
C80A C81A H81C 111.1 . . ?
C82A C81A H81C 111.1 . . ?
C80A C81A H81D 111.1 . . ?
C82A C81A H81D 111.1 . . ?
H81C C81A H81D 109.1 . . ?
O1A C82A C81A 109.8(13) . . ?
O1A C82A K1 58.3(9) . . ?
C81A C82A K1 156(2) . . ?
O1A C82A H82C 109.7 . . ?
C81A C82A H82C 109.7 . . ?
K1 C82A H82C 61.7 . . ?
O1A C82A H82D 109.7 . . ?
C81A C82A H82D 109.7 . . ?
K1 C82A H82D 94.7 . . ?
H82C C82A H82D 108.2 . . ?
C86 O2 C83 105.7(4) . . ?
C86 O2 K1 112.7(3) . . ?
C83 O2 K1 109.7(3) . . ?
C86 O2 K1 126.2(3) . 2_666 ?
C83 O2 K1 121.1(3) . 2_666 ?
K1 O2 K1 76.61(9) . 2_666 ?
O2 C83 C84 103.1(4) . . ?
O2 C83 K1 47.9(2) . . ?
C84 C83 K1 93.2(3) . . ?
O2 C83 H83A 111.1 . . ?
C84 C83 H83A 111.1 . . ?
K1 C83 H83A 152.3 . . ?
O2 C83 H83B 111.1 . . ?
C84 C83 H83B 111.1 . . ?
K1 C83 H83B 71.8 . . ?
H83A C83 H83B 109.1 . . ?
C85 C84 C83 104.1(4) . . ?
C85 C84 H84A 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C85 C84 H84B 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 109.0 . . ?
C86 C85 C84 103.9(4) . . ?
C86 C85 H85A 111.0 . . ?
C84 C85 H85A 111.0 . . ?
C86 C85 H85B 111.0 . . ?
C84 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
O2 C86 C85 108.2(5) . . ?
O2 C86 H86A 110.0 . . ?
C85 C86 H86A 110.0 . . ?
O2 C86 H86B 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
C86A O2A C83A 105.3(9) . . ?
C86A O2A K1 109.6(16) . 2_666 ?
C83A O2A K1 131.0(18) . 2_666 ?
C86A O2A K1 126.2(19) . . ?
C83A O2A K1 106.2(19) . . ?
K1 O2A K1 79.3(4) 2_666 . ?
O2A C83A C84A 105.5(9) . . ?
O2A C83A K1 50.5(14) . . ?
C84A C83A K1 105(2) . . ?
O2A C83A H83C 110.6 . . ?
C84A C83A H83C 110.7 . . ?
K1 C83A H83C 143.2 . . ?
O2A C83A H83D 110.6 . . ?
C84A C83A H83D 110.6 . . ?
K1 C83A H83D 63.7 . . ?
H83C C83A H83D 108.8 . . ?
C85A C84A C83A 104.2(8) . . ?
C85A C84A H84C 110.9 . . ?
C83A C84A H84C 110.9 . . ?
C85A C84A H84D 110.9 . . ?
C83A C84A H84D 110.9 . . ?
H84C C84A H84D 108.9 . . ?
C84A C85A C86A 104.9(7) . . ?
C84A C85A H85C 110.8 . . ?
C86A C85A H85C 110.8 . . ?
C84A C85A H85D 110.8 . . ?
C86A C85A H85D 110.8 . . ?
H85C C85A H85D 108.8 . . ?
O2A C86A C85A 106.0(9) . . ?
O2A C86A K1 47.6(12) . 2_666 ?
C85A C86A K1 153.6(13) . 2_666 ?
O2A C86A H86C 110.5 . . ?
C85A C86A H86C 110.5 . . ?
K1 C86A H86C 84.5 2_666 . ?
O2A C86A H86D 110.5 . . ?
C85A C86A H86D 110.5 . . ?
K1 C86A H86D 83.2 2_666 . ?
H86C C86A H86D 108.7 . . ?
C87 O3 C90 111.0(7) . . ?
O3 C87 C88 102.9(7) . . ?
O3 C87 H87A 111.2 . . ?
C88 C87 H87A 111.2 . . ?
O3 C87 H87B 111.2 . . ?
C88 C87 H87B 111.2 . . ?
H87A C87 H87B 109.1 . . ?
C89 C88 C87 103.1(7) . . ?
C89 C88 H88A 111.2 . . ?
C87 C88 H88A 111.2 . . ?
C89 C88 H88B 111.2 . . ?
C87 C88 H88B 111.2 . . ?
H88A C88 H88B 109.1 . . ?
C88 C89 C90 102.0(7) . . ?
C88 C89 H89A 111.4 . . ?
C90 C89 H89A 111.4 . . ?
C88 C89 H89B 111.4 . . ?
C90 C89 H89B 111.4 . . ?
H89A C89 H89B 109.2 . . ?
O3 C90 C89 108.6(7) . . ?
O3 C90 H90A 110.0 . . ?
C89 C90 H90A 110.0 . . ?
O3 C90 H90B 110.0 . . ?
C89 C90 H90B 110.0 . . ?
H90A C90 H90B 108.4 . . ?
C90A O3A C87A 98.2(12) . . ?
O3A C87A C88A 106.6(12) . . ?
O3A C87A H87C 110.4 . . ?
C88A C87A H87C 110.4 . . ?
O3A C87A H87D 110.4 . . ?
C88A C87A H87D 110.4 . . ?
H87C C87A H87D 108.6 . . ?
C89A C88A C87A 98.5(11) . . ?
C89A C88A H88C 112.1 . . ?
C87A C88A H88C 112.1 . . ?
C89A C88A H88D 112.1 . . ?
C87A C88A H88D 112.1 . . ?
H88C C88A H88D 109.7 . . ?
C88A C89A C90A 104.8(11) . . ?
C88A C89A H89C 110.8 . . ?
C90A C89A H89C 110.8 . . ?
C88A C89A H89D 110.8 . . ?
C90A C89A H89D 110.8 . . ?
H89C C89A H89D 108.9 . . ?
O3A C90A C89A 105.5(12) . . ?
O3A C90A H90C 110.6 . . ?
C89A C90A H90C 110.6 . . ?
O3A C90A H90D 110.6 . . ?
C89A C90A H90D 110.6 . . ?
H90C C90A H90D 108.8 . . ?
C90B O3B C87B 103.3(18) . . ?
O3B C87B C88B 103.4(17) . . ?
O3B C87B H87E 111.1 . . ?
C88B C87B H87E 111.1 . . ?
O3B C87B H87F 111.1 . . ?
C88B C87B H87F 111.1 . . ?
H87E C87B H87F 109.0 . . ?
C89B C88B C87B 104.0(14) . . ?
C89B C88B H88E 111.0 . . ?
C87B C88B H88E 111.0 . . ?
C89B C88B H88F 111.0 . . ?
C87B C88B H88F 111.0 . . ?
H88E C88B H88F 109.0 . . ?
C88B C89B C90B 103.3(14) . . ?
C88B C89B H89E 111.1 . . ?
C90B C89B H89E 111.1 . . ?
C88B C89B H89F 111.1 . . ?
C90B C89B H89F 111.1 . . ?
H89E C89B H89F 109.1 . . ?
O3B C90B C89B 106.8(17) . . ?
O3B C90B H90E 110.4 . . ?
C89B C90B H90E 110.4 . . ?
O3B C90B H90F 110.4 . . ?
C89B C90B H90F 110.4 . . ?
H90E C90B H90F 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N4 N5 N6 0.9(3) . . . . ?
Co1 N4 N5 N6 -161.59(15) . . . . ?
K1 N4 N5 N6 138.2(2) . . . . ?
C27 N4 N5 K1 -137.31(15) . . . . ?
Co1 N4 N5 K1 60.16(15) . . . . ?
N4 N5 N6 C28 -0.5(3) . . . . ?
K1 N5 N6 C28 122.84(18) . . . . ?
C53 N7 N8 N9 0.6(3) . . . . ?
Co1 N7 N8 N9 -151.68(16) . . . . ?
K1 N7 N8 N9 135.9(2) . . . . ?
C53 N7 N8 K1 -135.35(15) . . . . ?
Co1 N7 N8 K1 72.40(14) . . . . ?
N7 N8 N9 C54 -0.4(3) . . . . ?
K1 N8 N9 C54 114.7(2) . . . . ?
N1 C1 C2 N3 -0.07(13) . . . . ?
P1 C1 C2 N3 176.0(8) . . . . ?
N1 C1 C2 P2 -179.6(7) . . . . ?
P1 C1 C2 P2 -3.6(11) . . . . ?
C2 C1 N1 N2 -0.04(13) . . . . ?
P1 C1 N1 N2 -176.9(7) . . . . ?
C2 C1 N1 Co1 162.6(8) . . . . ?
P1 C1 N1 Co1 -14.3(7) . . . . ?
C2 C1 N1 K1 -55.1(4) . . . . ?
P1 C1 N1 K1 128.1(5) . . . . ?
C1 N1 N2 N3 0.1(2) . . . . ?
Co1 N1 N2 N3 -164.9(7) . . . . ?
K1 N1 N2 N3 136.6(5) . . . . ?
C1 N1 N2 K1 -136.5(4) . . . . ?
Co1 N1 N2 K1 58.5(5) . . . . ?
N1 N2 N3 C2 -0.2(3) . . . . ?
K1 N2 N3 C2 125.6(5) . . . . ?
C1 C2 N3 N2 0.2(2) . . . . ?
P2 C2 N3 N2 179.8(6) . . . . ?
N1 C1 P1 C9 -111.7(4) . . . . ?
C2 C1 P1 C9 72.7(8) . . . . ?
N1 C1 P1 C3 127.6(4) . . . . ?
C2 C1 P1 C3 -48.1(8) . . . . ?
N1 C1 P1 Se1 6.9(5) . . . . ?
C2 C1 P1 Se1 -168.8(7) . . . . ?
C1 P1 C3 C8 -89.3(7) . . . . ?
C9 P1 C3 C8 150.7(6) . . . . ?
Se1 P1 C3 C8 29.9(7) . . . . ?
C1 P1 C3 C4 93.1(6) . . . . ?
C9 P1 C3 C4 -26.9(7) . . . . ?
Se1 P1 C3 C4 -147.7(6) . . . . ?
C8 C3 C4 C5 -0.1(11) . . . . ?
P1 C3 C4 C5 177.4(5) . . . . ?
C3 C4 C5 C6 1.4(10) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C6 C7 C8 C3 2.8(10) . . . . ?
C4 C3 C8 C7 -2.0(11) . . . . ?
P1 C3 C8 C7 -179.6(5) . . . . ?
C1 P1 C9 C10 39.6(6) . . . . ?
C3 P1 C9 C10 160.4(6) . . . . ?
Se1 P1 C9 C10 -78.1(6) . . . . ?
C1 P1 C9 C14 -151.5(5) . . . . ?
C3 P1 C9 C14 -30.7(6) . . . . ?
Se1 P1 C9 C14 90.9(6) . . . . ?
C14 C9 C10 C11 14.8(10) . . . . ?
P1 C9 C10 C11 -176.0(5) . . . . ?
C9 C10 C11 C12 -19.6(9) . . . . ?
C10 C11 C12 C13 14.4(9) . . . . ?
C11 C12 C13 C14 -4.0(10) . . . . ?
C12 C13 C14 C9 -1.1(9) . . . . ?
C10 C9 C14 C13 -4.6(10) . . . . ?
P1 C9 C14 C13 -173.2(5) . . . . ?
N3 C2 P2 C15 -104.0(5) . . . . ?
C1 C2 P2 C15 75.5(7) . . . . ?
N3 C2 P2 C21 4.9(5) . . . . ?
C1 C2 P2 C21 -175.6(6) . . . . ?
N3 C2 P2 Se2 129.5(4) . . . . ?
C1 C2 P2 Se2 -51.0(7) . . . . ?
C2 P2 C15 C20 26.1(8) . . . . ?
C21 P2 C15 C20 -83.9(7) . . . . ?
Se2 P2 C15 C20 152.5(7) . . . . ?
C2 P2 C15 C16 -159.9(6) . . . . ?
C21 P2 C15 C16 90.1(7) . . . . ?
Se2 P2 C15 C16 -33.5(8) . . . . ?
C20 C15 C16 C17 -3.0(11) . . . . ?
P2 C15 C16 C17 -177.2(6) . . . . ?
C15 C16 C17 C18 1.7(11) . . . . ?
C16 C17 C18 C19 2.0(10) . . . . ?
C17 C18 C19 C20 -4.1(11) . . . . ?
C16 C15 C20 C19 0.8(12) . . . . ?
P2 C15 C20 C19 174.9(6) . . . . ?
C18 C19 C20 C15 2.7(12) . . . . ?
C2 P2 C21 C26 -58.7(8) . . . . ?
C15 P2 C21 C26 51.7(8) . . . . ?
Se2 P2 C21 C26 176.1(7) . . . . ?
C2 P2 C21 C22 129.3(7) . . . . ?
C15 P2 C21 C22 -120.4(7) . . . . ?
Se2 P2 C21 C22 4.0(8) . . . . ?
C26 C21 C22 C23 3.5(12) . . . . ?
P2 C21 C22 C23 175.9(5) . . . . ?
C21 C22 C23 C24 -5.0(10) . . . . ?
C22 C23 C24 C25 7.3(10) . . . . ?
C23 C24 C25 C26 -8.1(9) . . . . ?
C22 C21 C26 C25 -4.3(11) . . . . ?
P2 C21 C26 C25 -176.3(5) . . . . ?
C24 C25 C26 C21 6.6(9) . . . . ?
N1A C1A C2A N3A 0.3(6) . . . . ?
P1A C1A C2A N3A -173.3(8) . . . . ?
N1A C1A C2A P2A -172.1(7) . . . . ?
P1A C1A C2A P2A 14.2(13) . . . . ?
C2A C1A N1A N2A -0.5(6) . . . . ?
P1A C1A N1A N2A 174.4(7) . . . . ?
C2A C1A N1A Co1 167.2(8) . . . . ?
P1A C1A N1A Co1 -17.8(9) . . . . ?
C2A C1A N1A K1 -50.9(7) . . . . ?
P1A C1A N1A K1 124.0(5) . . . . ?
C1A N1A N2A N3A 0.5(6) . . . . ?
Co1 N1A N2A N3A -168.5(7) . . . . ?
K1 N1A N2A N3A 139.2(6) . . . . ?
C1A N1A N2A K1 -138.7(5) . . . . ?
Co1 N1A N2A K1 52.3(7) . . . . ?
N1A N2A N3A C2A -0.3(6) . . . . ?
K1 N2A N3A C2A 130.1(5) . . . . ?
C1A C2A N3A N2A 0.0(6) . . . . ?
P2A C2A N3A N2A 173.7(5) . . . . ?
N1A C1A P1A C9A -103.9(5) . . . . ?
C2A C1A P1A C9A 69.2(9) . . . . ?
N1A C1A P1A C3A 136.1(5) . . . . ?
C2A C1A P1A C3A -50.8(9) . . . . ?
N1A C1A P1A Se1A 14.8(6) . . . . ?
C2A C1A P1A Se1A -172.1(8) . . . . ?
C1A P1A C3A C8A -74.8(7) . . . . ?
C9A P1A C3A C8A 166.6(6) . . . . ?
Se1A P1A C3A C8A 44.4(7) . . . . ?
C1A P1A C3A C4A 107.3(6) . . . . ?
C9A P1A C3A C4A -11.2(7) . . . . ?
Se1A P1A C3A C4A -133.5(6) . . . . ?
C8A C3A C4A C5A -4.1(10) . . . . ?
P1A C3A C4A C5A 173.7(5) . . . . ?
C3A C4A C5A C6A 2.8(10) . . . . ?
C4A C5A C6A C7A -0.7(10) . . . . ?
C5A C6A C7A C8A -0.1(10) . . . . ?
C4A C3A C8A C7A 3.3(10) . . . . ?
P1A C3A C8A C7A -174.6(5) . . . . ?
C6A C7A C8A C3A -1.2(10) . . . . ?
C1A P1A C9A C10A 19.3(6) . . . . ?
C3A P1A C9A C10A 138.7(6) . . . . ?
Se1A P1A C9A C10A -98.2(6) . . . . ?
C1A P1A C9A C14A -163.4(5) . . . . ?
C3A P1A C9A C14A -43.9(6) . . . . ?
Se1A P1A C9A C14A 79.2(5) . . . . ?
C14A C9A C10A C11A -13.8(9) . . . . ?
P1A C9A C10A C11A 163.5(5) . . . . ?
C9A C10A C11A C12A 20.5(9) . . . . ?
C10A C11A C12A C13A -15.1(9) . . . . ?
C11A C12A C13A C14A 2.9(9) . . . . ?
C12A C13A C14A C9A 4.0(9) . . . . ?
C10A C9A C14A C13A 1.8(9) . . . . ?
P1A C9A C14A C13A -175.6(5) . . . . ?
N3A C2A P2A C15A -102.5(5) . . . . ?
C1A C2A P2A C15A 69.3(8) . . . . ?
N3A C2A P2A C21A 6.1(6) . . . . ?
C1A C2A P2A C21A 177.9(7) . . . . ?
N3A C2A P2A Se2A 131.4(5) . . . . ?
C1A C2A P2A Se2A -56.8(8) . . . . ?
C2A P2A C15A C16A -149.6(6) . . . . ?
C21A P2A C15A C16A 100.9(8) . . . . ?
Se2A P2A C15A C16A -24.5(8) . . . . ?
C2A P2A C15A C20A 30.8(7) . . . . ?
C21A P2A C15A C20A -78.7(7) . . . . ?
Se2A P2A C15A C20A 156.0(6) . . . . ?
C20A C15A C16A C17A 3.7(11) . . . . ?
P2A C15A C16A C17A -175.8(5) . . . . ?
C15A C16A C17A C18A -3.1(10) . . . . ?
C16A C17A C18A C19A 0.6(10) . . . . ?
C17A C18A C19A C20A 1.2(10) . . . . ?
C18A C19A C20A C15A -0.6(11) . . . . ?
C16A C15A C20A C19A -1.8(12) . . . . ?
P2A C15A C20A C19A 177.7(6) . . . . ?
C2A P2A C21A C26A -83.9(12) . . . . ?
C15A P2A C21A C26A 24.0(12) . . . . ?
Se2A P2A C21A C26A 150.6(10) . . . . ?
C2A P2A C21A C22A 95.5(11) . . . . ?
C15A P2A C21A C22A -156.6(10) . . . . ?
Se2A P2A C21A C22A -30.0(12) . . . . ?
C26A C21A C22A C23A -1.8(18) . . . . ?
P2A C21A C22A C23A 178.8(8) . . . . ?
C21A C22A C23A C24A 7.0(16) . . . . ?
C22A C23A C24A C25A -14.5(14) . . . . ?
C23A C24A C25A C26A 16.9(14) . . . . ?
C22A C21A C26A C25A 4.2(18) . . . . ?
P2A C21A C26A C25A -176.4(8) . . . . ?
C24A C25A C26A C21A -11.8(15) . . . . ?
C26B C21B C22B C23B -1(3) . . . . ?
C21B C22B C23B C24B -14(2) . . . . ?
C22B C23B C24B C25B 27(2) . . . . ?
C23B C24B C25B C26B -25(2) . . . . ?
C22B C21B C26B C25B 3(3) . . . . ?
C24B C25B C26B C21B 10(2) . . . . ?
N5 N4 C27 C28 -1.0(2) . . . . ?
Co1 N4 C27 C28 159.52(16) . . . . ?
K1 N4 C27 C28 -61.0(3) . . . . ?
N5 N4 C27 P3 175.58(16) . . . . ?
Co1 N4 C27 P3 -23.9(3) . . . . ?
K1 N4 C27 P3 115.51(19) . . . . ?
C29 P3 C27 N4 -109.1(3) . . . . ?
C35A P3 C27 N4 138.8(5) . . . . ?
C35B P3 C27 N4 136.3(9) . . . . ?
C29A P3 C27 N4 -101.2(4) . . . . ?
C29B P3 C27 N4 -108.4(3) . . . . ?
C35 P3 C27 N4 129.2(3) . . . . ?
Se3 P3 C27 N4 12.60(19) . . . . ?
C29 P3 C27 C28 66.1(3) . . . . ?
C35A P3 C27 C28 -46.0(5) . . . . ?
C35B P3 C27 C28 -48.5(9) . . . . ?
C29A P3 C27 C28 74.1(4) . . . . ?
C29B P3 C27 C28 66.8(4) . . . . ?
C35 P3 C27 C28 -55.6(4) . . . . ?
Se3 P3 C27 C28 -172.2(2) . . . . ?
N5 N6 C28 C27 -0.1(3) . . . . ?
N5 N6 C28 P4 173.86(17) . . . . ?
N4 C27 C28 N6 0.6(3) . . . . ?
P3 C27 C28 N6 -174.9(2) . . . . ?
N4 C27 C28 P4 -172.24(18) . . . . ?
P3 C27 C28 P4 12.2(4) . . . . ?
C41 P4 C28 N6 -102.6(7) . . . . ?
C41A P4 C28 N6 -102.4(7) . . . . ?
C47 P4 C28 N6 8.0(2) . . . . ?
Se4 P4 C28 N6 131.39(17) . . . . ?
C41 P4 C28 C27 69.6(7) . . . . ?
C41A P4 C28 C27 69.9(7) . . . . ?
C47 P4 C28 C27 -179.8(2) . . . . ?
Se4 P4 C28 C27 -56.4(2) . . . . ?
C27 P3 C29 C30 38.5(3) . . . . ?
C35 P3 C29 C30 160.7(6) . . . . ?
Se3 P3 C29 C30 -81.7(3) . . . . ?
C27 P3 C29 C34 -145.3(3) . . . . ?
C35 P3 C29 C34 -23.1(6) . . . . ?
Se3 P3 C29 C34 94.6(3) . . . . ?
C34 C29 C30 C31 0.01(3) . . . . ?
P3 C29 C30 C31 176.5(4) . . . . ?
C29 C30 C31 C32 0.00(3) . . . . ?
C30 C31 C32 C33 0.01(7) . . . . ?
C31 C32 C33 C34 -0.02(9) . . . . ?
C32 C33 C34 C29 0.02(9) . . . . ?
C30 C29 C34 C33 -0.02(7) . . . . ?
P3 C29 C34 C33 -176.1(4) . . . . ?
C29 P3 C35 C36 -32.7(14) . . . . ?
C27 P3 C35 C36 88.6(12) . . . . ?
Se3 P3 C35 C36 -153.3(11) . . . . ?
C29 P3 C35 C40 149.7(9) . . . . ?
C27 P3 C35 C40 -88.9(11) . . . . ?
Se3 P3 C35 C40 29.1(12) . . . . ?
C40 C35 C36 C37 -1.0(17) . . . . ?
P3 C35 C36 C37 -178.6(8) . . . . ?
C35 C36 C37 C38 1.7(14) . . . . ?
C36 C37 C38 C39 -1.6(13) . . . . ?
C37 C38 C39 C40 0.8(13) . . . . ?
C38 C39 C40 C35 -0.2(14) . . . . ?
C36 C35 C40 C39 0.3(18) . . . . ?
P3 C35 C40 C39 178.0(8) . . . . ?
C27 P3 C29A C30A 8.1(6) . . . . ?
C35A P3 C29A C30A 128.5(7) . . . . ?
Se3 P3 C29A C30A -107.1(5) . . . . ?
C27 P3 C29A C34A -173.6(5) . . . . ?
C35A P3 C29A C34A -53.2(8) . . . . ?
Se3 P3 C29A C34A 71.2(6) . . . . ?
C34A C29A C30A C31A 0.08(15) . . . . ?
P3 C29A C30A C31A 178.4(7) . . . . ?
C29A C30A C31A C32A 0.08(15) . . . . ?
C30A C31A C32A C33A -0.2(3) . . . . ?
C31A C32A C33A C34A 0.1(5) . . . . ?
C32A C33A C34A C29A 0.0(5) . . . . ?
C30A C29A C34A C33A -0.1(3) . . . . ?
P3 C29A C34A C33A -178.5(8) . . . . ?
C27 P3 C35A C40A -78.2(6) . . . . ?
C29A P3 C35A C40A 165.4(5) . . . . ?
Se3 P3 C35A C40A 45.1(6) . . . . ?
C27 P3 C35A C36A 106.0(7) . . . . ?
C29A P3 C35A C36A -10.4(10) . . . . ?
Se3 P3 C35A C36A -130.7(7) . . . . ?
C40A C35A C36A C37A 0.01(15) . . . . ?
P3 C35A C36A C37A 175.5(10) . . . . ?
C35A C36A C37A C38A -0.01(15) . . . . ?
C36A C37A C38A C39A 0.0(3) . . . . ?
C37A C38A C39A C40A 0.0(4) . . . . ?
C36A C35A C40A C39A 0.0(3) . . . . ?
P3 C35A C40A C39A -176.1(9) . . . . ?
C38A C39A C40A C35A 0.0(4) . . . . ?
C27 P3 C29B C30B 18.4(7) . . . . ?
C35B P3 C29B C30B 135.5(18) . . . . ?
Se3 P3 C29B C30B -99.7(7) . . . . ?
C27 P3 C29B C34B -169.5(5) . . . . ?
C35B P3 C29B C34B -52.4(17) . . . . ?
Se3 P3 C29B C34B 72.4(5) . . . . ?
C34B C29B C30B C31B 0.00(3) . . . . ?
P3 C29B C30B C31B 171.7(8) . . . . ?
C29B C30B C31B C32B 0.00(3) . . . . ?
C30B C31B C32B C33B 0.00(7) . . . . ?
C31B C32B C33B C34B 0.00(9) . . . . ?
C32B C33B C34B C29B 0.00(9) . . . . ?
C30B C29B C34B C33B 0.00(7) . . . . ?
P3 C29B C34B C33B -173.1(6) . . . . ?
C27 P3 C35B C40B -70(4) . . . . ?
C29B P3 C35B C40B 176(3) . . . . ?
Se3 P3 C35B C40B 51(4) . . . . ?
C27 P3 C35B C36B 118(3) . . . . ?
C29B P3 C35B C36B 4(4) . . . . ?
Se3 P3 C35B C36B -121(3) . . . . ?
C40B C35B C36B C37B -2(5) . . . . ?
P3 C35B C36B C37B 170(2) . . . . ?
C35B C36B C37B C38B 0(4) . . . . ?
C36B C37B C38B C39B 8(3) . . . . ?
C37B C38B C39B C40B -13(3) . . . . ?
C36B C35B C40B C39B -4(5) . . . . ?
P3 C35B C40B C39B -175(3) . . . . ?
C38B C39B C40B C35B 11(4) . . . . ?
C28 P4 C41 C46 19.7(19) . . . . ?
C47 P4 C41 C46 -91.2(18) . . . . ?
Se4 P4 C41 C46 145.7(15) . . . . ?
C28 P4 C41 C42 -163.6(13) . . . . ?
C47 P4 C41 C42 85.5(14) . . . . ?
Se4 P4 C41 C42 -37.6(17) . . . . ?
C46 C41 C42 C43 -2(2) . . . . ?
P4 C41 C42 C43 -178.5(10) . . . . ?
C41 C42 C43 C44 1.3(17) . . . . ?
C42 C43 C44 C45 0.3(15) . . . . ?
C43 C44 C45 C46 -1.5(16) . . . . ?
C42 C41 C46 C45 0(3) . . . . ?
P4 C41 C46 C45 176.9(12) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?
C28 P4 C41A C42A -152.9(16) . . . . ?
C47 P4 C41A C42A 96.9(17) . . . . ?
Se4 P4 C41A C42A -28(2) . . . . ?
C28 P4 C41A C46A 27.5(18) . . . . ?
C47 P4 C41A C46A -82.7(17) . . . . ?
Se4 P4 C41A C46A 152.6(14) . . . . ?
C46A C41A C42A C43A 4(3) . . . . ?
P4 C41A C42A C43A -175.6(12) . . . . ?
C41A C42A C43A C44A -4.3(18) . . . . ?
C42A C43A C44A C45A 1.0(16) . . . . ?
C43A C44A C45A C46A 2.5(17) . . . . ?
C44A C45A C46A C41A -3(2) . . . . ?
C42A C41A C46A C45A 0(3) . . . . ?
P4 C41A C46A C45A 179.1(12) . . . . ?
C28 P4 C47 C48 -76.3(3) . . . . ?
C41 P4 C47 C48 33.6(6) . . . . ?
C41A P4 C47 C48 31.0(6) . . . . ?
Se4 P4 C47 C48 158.5(2) . . . . ?
C28 P4 C47 C52 105.7(2) . . . . ?
C41 P4 C47 C52 -144.4(6) . . . . ?
C41A P4 C47 C52 -147.0(6) . . . . ?
Se4 P4 C47 C52 -19.5(3) . . . . ?
C52 C47 C48 C49 0.1(5) . . . . ?
P4 C47 C48 C49 -177.9(3) . . . . ?
C47 C48 C49 C50 -1.3(6) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C47 -1.3(6) . . . . ?
C48 C47 C52 C51 1.2(5) . . . . ?
P4 C47 C52 C51 179.3(3) . . . . ?
N8 N7 C53 C54 -0.6(3) . . . . ?
Co1 N7 C53 C54 149.56(16) . . . . ?
K1 N7 C53 C54 -67.1(3) . . . . ?
N8 N7 C53 P5 176.16(15) . . . . ?
Co1 N7 C53 P5 -33.7(2) . . . . ?
K1 N7 C53 P5 109.6(2) . . . . ?
C61A P5 C53 N7 146.1(9) . . . . ?
C61 P5 C53 N7 145.5(6) . . . . ?
C55 P5 C53 N7 -94.4(3) . . . . ?
C55A P5 C53 N7 -96.8(4) . . . . ?
Se5 P5 C53 N7 27.11(19) . . . . ?
C61A P5 C53 C54 -38.6(10) . . . . ?
C61 P5 C53 C54 -39.2(6) . . . . ?
C55 P5 C53 C54 80.9(4) . . . . ?
C55A P5 C53 C54 78.5(5) . . . . ?
Se5 P5 C53 C54 -157.6(2) . . . . ?
N8 N9 C54 C53 0.0(3) . . . . ?
N8 N9 C54 P6 173.0(3) . . . . ?
N8 N9 C54 P6A 173.1(4) . . . . ?
N7 C53 C54 N9 0.3(3) . . . . ?
P5 C53 C54 N9 -175.2(2) . . . . ?
N7 C53 C54 P6 -171.0(3) . . . . ?
P5 C53 C54 P6 13.4(5) . . . . ?
N7 C53 C54 P6A -170.2(6) . . . . ?
P5 C53 C54 P6A 14.3(7) . . . . ?
C53 P5 C55 C60 -57.3(8) . . . . ?
C61 P5 C55 C60 63.2(12) . . . . ?
Se5 P5 C55 C60 -177.7(7) . . . . ?
C53 P5 C55 C56 119.2(7) . . . . ?
C61 P5 C55 C56 -120.3(11) . . . . ?
Se5 P5 C55 C56 -1.2(8) . . . . ?
C60 C55 C56 C57 0.2(13) . . . . ?
P5 C55 C56 C57 -176.3(6) . . . . ?
C55 C56 C57 C58 -2.9(14) . . . . ?
C56 C57 C58 C59 3.9(16) . . . . ?
C57 C58 C59 C60 -2.2(17) . . . . ?
C56 C55 C60 C59 1.5(13) . . . . ?
P5 C55 C60 C59 177.9(6) . . . . ?
C58 C59 C60 C55 -0.5(15) . . . . ?
C53 P5 C61 C66 -49(2) . . . . ?
C55 P5 C61 C66 -168.6(18) . . . . ?
Se5 P5 C61 C66 70(2) . . . . ?
C53 P5 C61 C62 144.0(14) . . . . ?
C55 P5 C61 C62 24.2(19) . . . . ?
Se5 P5 C61 C62 -96.8(15) . . . . ?
C66 C61 C62 C63 6(3) . . . . ?
P5 C61 C62 C63 173.0(10) . . . . ?
C61 C62 C63 C64 0.5(16) . . . . ?
C62 C63 C64 C65 -3.7(16) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C62 C61 C66 C65 -9(3) . . . . ?
P5 C61 C66 C65 -176.0(16) . . . . ?
C64 C65 C66 C61 6(3) . . . . ?
C53 P5 C55A C56A 153.3(6) . . . . ?
C61A P5 C55A C56A -92.3(16) . . . . ?
Se5 P5 C55A C56A 33.4(7) . . . . ?
C53 P5 C55A C60A -28.4(8) . . . . ?
C61A P5 C55A C60A 86.0(17) . . . . ?
Se5 P5 C55A C60A -148.3(6) . . . . ?
C60A C55A C56A C57A 0.01(14) . . . . ?
P5 C55A C56A C57A 178.4(9) . . . . ?
C55A C56A C57A C58A -0.07(15) . . . . ?
C56A C57A C58A C59A 0.2(3) . . . . ?
C57A C58A C59A C60A -0.3(4) . . . . ?
C58A C59A C60A C55A 0.2(5) . . . . ?
C56A C55A C60A C59A -0.1(3) . . . . ?
P5 C55A C60A C59A -178.4(9) . . . . ?
C53 P5 C61A C66A -57(3) . . . . ?
C55A P5 C61A C66A -170(3) . . . . ?
Se5 P5 C61A C66A 61(4) . . . . ?
C53 P5 C61A C62A 114(3) . . . . ?
C55A P5 C61A C62A 1(4) . . . . ?
Se5 P5 C61A C62A -127(3) . . . . ?
C66A C61A C62A C63A -14(5) . . . . ?
P5 C61A C62A C63A 176(2) . . . . ?
C61A C62A C63A C64A 7(3) . . . . ?
C62A C63A C64A C65A 0(2) . . . . ?
C63A C64A C65A C66A -1(3) . . . . ?
C62A C61A C66A C65A 13(6) . . . . ?
P5 C61A C66A C65A -176(3) . . . . ?
C64A C65A C66A C61A -6(5) . . . . ?
N9 C54 P6 C67 22.1(5) . . . . ?
C53 C54 P6 C67 -167.3(4) . . . . ?
N9 C54 P6 C73 -89.3(7) . . . . ?
C53 C54 P6 C73 81.3(7) . . . . ?
N9 C54 P6 Se6 147.6(3) . . . . ?
C53 C54 P6 Se6 -41.8(6) . . . . ?
C54 P6 C67 C72 -84.2(10) . . . . ?
C73 P6 C67 C72 26.4(11) . . . . ?
Se6 P6 C67 C72 146.4(9) . . . . ?
C54 P6 C67 C68 100.4(9) . . . . ?
C73 P6 C67 C68 -149.0(9) . . . . ?
Se6 P6 C67 C68 -29.1(10) . . . . ?
C72 C67 C68 C69 2.8(15) . . . . ?
P6 C67 C68 C69 178.4(7) . . . . ?
C67 C68 C69 C70 -2.6(12) . . . . ?
C68 C69 C70 C71 0.6(11) . . . . ?
C69 C70 C71 C72 1.2(11) . . . . ?
C68 C67 C72 C71 -1.0(14) . . . . ?
P6 C67 C72 C71 -176.4(7) . . . . ?
C70 C71 C72 C67 -1.0(11) . . . . ?
C54 P6 C73 C78 19.1(18) . . . . ?
C67 P6 C73 C78 -90.9(17) . . . . ?
Se6 P6 C73 C78 147.6(15) . . . . ?
C54 P6 C73 C74 -154.6(13) . . . . ?
C67 P6 C73 C74 95.4(15) . . . . ?
Se6 P6 C73 C74 -26.1(16) . . . . ?
C78 C73 C74 C75 3(3) . . . . ?
P6 C73 C74 C75 177.1(11) . . . . ?
C73 C74 C75 C76 -1.0(18) . . . . ?
C74 C75 C76 C77 -1.3(14) . . . . ?
C75 C76 C77 C78 1.6(13) . . . . ?
C74 C73 C78 C77 -3(3) . . . . ?
P6 C73 C78 C77 -176.3(11) . . . . ?
C76 C77 C78 C73 0.6(18) . . . . ?
N9 C54 P6A C67A 17.3(8) . . . . ?
C53 C54 P6A C67A -172.6(6) . . . . ?
N9 C54 P6A C73A -94.0(12) . . . . ?
C53 C54 P6A C73A 76.0(13) . . . . ?
N9 C54 P6A Se6A 138.4(5) . . . . ?
C53 C54 P6A Se6A -51.5(10) . . . . ?
C54 P6A C67A C72A -68(2) . . . . ?
C73A P6A C67A C72A 40(2) . . . . ?
Se6A P6A C67A C72A 167.9(17) . . . . ?
C54 P6A C67A C68A 109.7(19) . . . . ?
C73A P6A C67A C68A -142.5(19) . . . . ?
Se6A P6A C67A C68A -14(2) . . . . ?
C72A C67A C68A C69A -6(3) . . . . ?
P6A C67A C68A C69A 176.4(15) . . . . ?
C67A C68A C69A C70A 2(2) . . . . ?
C68A C69A C70A C71A 4(2) . . . . ?
C69A C70A C71A C72A -7(2) . . . . ?
C68A C67A C72A C71A 3(3) . . . . ?
P6A C67A C72A C71A -178.9(14) . . . . ?
C70A C71A C72A C67A 3(2) . . . . ?
C54 P6A C73A C74A -155(3) . . . . ?
C67A P6A C73A C74A 95(3) . . . . ?
Se6A P6A C73A C74A -29(4) . . . . ?
C54 P6A C73A C78A 36(3) . . . . ?
C67A P6A C73A C78A -74(3) . . . . ?
Se6A P6A C73A C78A 162(2) . . . . ?
C78A C73A C74A C75A -6(5) . . . . ?
P6A C73A C74A C75A -175(2) . . . . ?
C73A C74A C75A C76A 1(3) . . . . ?
C74A C75A C76A C77A 4(2) . . . . ?
C75A C76A C77A C78A -3(2) . . . . ?
C76A C77A C78A C73A -2(4) . . . . ?
C74A C73A C78A C77A 7(5) . . . . ?
P6A C73A C78A C77A 177(2) . . . . ?
C82 O1 C79 C80 39.2(7) . . . . ?
K1 O1 C79 C80 -95.6(8) . . . . ?
K1 O1 C79 C80 -162.1(4) 2_666 . . . ?
O1 C79 C80 C81 -26.5(7) . . . . ?
C79 C80 C81 C82 4.5(8) . . . . ?
C79 O1 C82 C81 -36.1(8) . . . . ?
K1 O1 C82 C81 121.3(7) . . . . ?
K1 O1 C82 C81 -174.5(5) 2_666 . . . ?
C79 O1 C82 K1 -157.4(7) . . . . ?
K1 O1 C82 K1 64.2(6) 2_666 . . . ?
C80 C81 C82 O1 18.9(8) . . . . ?
C80 C81 C82 K1 78.9(6) . . . . ?
C82A O1A C79A C80A 37(3) . . . . ?
K1 O1A C79A C80A -147(6) . . . . ?
O1A C79A C80A C81A -36(3) . . . . ?
C79A C80A C81A C82A 20(3) . . . . ?
C79A O1A C82A C81A -25(3) . . . . ?
K1 O1A C82A C81A 156(2) . . . . ?
C79A O1A C82A K1 178(3) . . . . ?
C80A C81A C82A O1A 2(3) . . . . ?
C80A C81A C82A K1 58(4) . . . . ?
C86 O2 C83 C84 39.5(5) . . . . ?
K1 O2 C83 C84 -82.4(4) . . . . ?
K1 O2 C83 C84 -168.3(3) 2_666 . . . ?
C86 O2 C83 K1 121.8(4) . . . . ?
K1 O2 C83 K1 -85.9(3) 2_666 . . . ?
O2 C83 C84 C85 -32.9(5) . . . . ?
K1 C83 C84 C85 -80.3(4) . . . . ?
C83 C84 C85 C86 14.3(6) . . . . ?
C83 O2 C86 C85 -31.2(5) . . . . ?
K1 O2 C86 C85 88.7(5) . . . . ?
K1 O2 C86 C85 178.4(3) 2_666 . . . ?
C84 C85 C86 O2 9.3(6) . . . . ?
C86A O2A C83A C84A 39(2) . . . . ?
K1 O2A C83A C84A 173.0(18) 2_666 . . . ?
K1 O2A C83A C84A -97(2) . . . . ?
C86A O2A C83A K1 136(2) . . . . ?
K1 O2A C83A K1 -89.8(17) 2_666 . . . ?
O2A C83A C84A C85A -27(3) . . . . ?
K1 C83A C84A C85A -80(2) . . . . ?
C83A C84A C85A C86A 7(3) . . . . ?
C83A O2A C86A C85A -34(3) . . . . ?
K1 O2A C86A C85A -179.0(19) 2_666 . . . ?
K1 O2A C86A C85A 90(2) . . . . ?
C83A O2A C86A K1 145(2) . . . 2_666 ?
K1 O2A C86A K1 -91.0(18) . . . 2_666 ?
C84A C85A C86A O2A 16(3) . . . . ?
C84A C85A C86A K1 14(6) . . . 2_666 ?
C90 O3 C87 C88 -20.7(12) . . . . ?
O3 C87 C88 C89 34.1(14) . . . . ?
C87 C88 C89 C90 -32.6(14) . . . . ?
C87 O3 C90 C89 0.5(14) . . . . ?
C88 C89 C90 O3 22.0(15) . . . . ?
C90A O3A C87A C88A 49.1(19) . . . . ?
O3A C87A C88A C89A -29(2) . . . . ?
C87A C88A C89A C90A -1(2) . . . . ?
C87A O3A C90A C89A -49.3(19) . . . . ?
C88A C89A C90A O3A 31(2) . . . . ?
C90B O3B C87B C88B -43(4) . . . . ?
O3B C87B C88B C89B 28(4) . . . . ?
C87B C88B C89B C90B -3(5) . . . . ?
C87B O3B C90B C89B 42(4) . . . . ?
C88B C89B C90B O3B -23(5) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.062

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Comp3a
_database_code_depnum_ccdc_archive 'CCDC 1892070'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM-UNAM
Mexico
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-12 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         'C172 H152 Co2 K2 N18 O4 P12 S12, 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 S12'
_chemical_formula_weight         3631.73

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'
P P 0.1023 0.0942 '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                   16.0185(16)
_cell_length_b                   16.1962(16)
_cell_length_c                   20.537(2)
_cell_angle_alpha                67.0861(16)
_cell_angle_beta                 89.5626(18)
_cell_angle_gamma                63.0038(16)
_cell_volume                     4279.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.53

_exptl_crystal_description       irregular
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.294
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/4, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68343
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.100
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17435
_reflns_number_gt                15779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+14.8878P] 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         17435
_refine_ls_number_parameters     1706
_refine_ls_number_restraints     4347
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_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 0.61880(3) 0.43006(3) 0.77807(2) 0.01302(10) Uani 1 1 d . . . . .
K1 K 0.54460(5) 0.48527(5) 0.58070(4) 0.02105(15) Uani 1 1 d . . . . .
S1 S 0.78544(5) 0.30710(6) 0.85789(4) 0.01610(15) Uani 1 1 d . . . . .
S2 S 1.00326(6) 0.46603(6) 0.64997(4) 0.02069(17) Uani 1 1 d . . . . .
S3 S 0.60779(5) 0.54826(6) 0.83369(4) 0.01885(16) Uani 1 1 d . . . . .
S4 S 0.21800(6) 0.91169(6) 0.64651(5) 0.02288(18) Uani 1 1 d . . . . .
S5 S 0.55527(6) 0.34662(7) 0.88038(4) 0.02131(17) Uani 1 1 d . . . . .
S6 S 0.65079(7) -0.03685(7) 0.82906(6) 0.0315(2) Uani 1 1 d . . . . .
P1 P 0.86006(5) 0.36006(6) 0.79308(4) 0.01328(15) Uani 1 1 d D . . . .
P2 P 0.87692(5) 0.58031(6) 0.63700(4) 0.01374(16) Uani 1 1 d . . . . .
P3 P 0.47743(6) 0.66544(6) 0.78357(5) 0.01926(17) Uani 1 1 d D . . . .
P4 P 0.21909(6) 0.78097(6) 0.67449(4) 0.01638(16) Uani 1 1 d D . . . .
P5 P 0.56419(6) 0.23591(6) 0.85635(4) 0.01707(17) Uani 1 1 d D . . . .
P6 P 0.73562(6) 0.01987(6) 0.79434(5) 0.01839(17) Uani 1 1 d . . . . .
O1 O 0.6606(2) 0.4795(2) 0.47279(15) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.68776(17) 0.48709(19) 0.70085(13) 0.0129(5) Uani 1 1 d . . . . .
N2 N 0.64027(18) 0.5685(2) 0.63661(14) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.69747(18) 0.6055(2) 0.60662(14) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.48195(18) 0.5460(2) 0.71967(14) 0.0159(5) Uani 1 1 d . . . . .
N5 N 0.43006(19) 0.5341(2) 0.67694(15) 0.0185(5) Uani 1 1 d . . . . .
N6 N 0.33974(19) 0.6116(2) 0.65633(15) 0.0188(5) Uani 1 1 d . . . . .
N7 N 0.63253(18) 0.3176(2) 0.74418(14) 0.0144(5) Uani 1 1 d . . . . .
N8 N 0.68291(19) 0.3012(2) 0.69414(14) 0.0170(5) Uani 1 1 d . . . . .
N9 N 0.7158(2) 0.2049(2) 0.70352(14) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.7785(2) 0.4701(2) 0.71287(16) 0.0127(6) Uani 1 1 d . . . . .
C2 C 0.7838(2) 0.5463(2) 0.65274(16) 0.0137(6) Uani 1 1 d . . . . .
C3 C 0.945(2) 0.263(3) 0.767(2) 0.019(3) Uani 0.34(4) 1 d D U P A 1
C4 C 0.9132(15) 0.2527(18) 0.7099(13) 0.023(3) Uani 0.34(4) 1 d D U P A 1
H4 H 0.849066 0.297968 0.683437 0.027 Uiso 0.34(4) 1 calc R U P A 1
C5 C 0.9751(17) 0.1763(18) 0.6907(13) 0.027(3) Uani 0.34(4) 1 d D U P A 1
H5 H 0.954684 0.172237 0.649310 0.032 Uiso 0.34(4) 1 calc R U P A 1
C6 C 1.0667(18) 0.1060(18) 0.7321(14) 0.030(3) Uani 0.34(4) 1 d D U P A 1
H6 H 1.107848 0.050269 0.721667 0.036 Uiso 0.34(4) 1 calc R U P A 1
C7 C 1.0969(15) 0.1183(17) 0.7884(12) 0.032(3) Uani 0.34(4) 1 d D U P A 1
H7 H 1.161659 0.074402 0.813770 0.038 Uiso 0.34(4) 1 calc R U P A 1
C8 C 1.0362(15) 0.1926(18) 0.8094(13) 0.026(3) Uani 0.34(4) 1 d D U P A 1
H8 H 1.056723 0.195234 0.851433 0.031 Uiso 0.34(4) 1 calc R U P A 1
C3A C 0.9396(12) 0.2658(16) 0.7632(10) 0.0177(18) Uani 0.66(4) 1 d D U P A 2
C4A C 0.9101(8) 0.2749(10) 0.6959(7) 0.0212(18) Uani 0.66(4) 1 d D U P A 2
H4A H 0.853009 0.333851 0.664358 0.025 Uiso 0.66(4) 1 calc R U P A 2
C5A C 0.9641(9) 0.1977(10) 0.6750(7) 0.0280(18) Uani 0.66(4) 1 d D U P A 2
H5A H 0.942124 0.202399 0.630185 0.034 Uiso 0.66(4) 1 calc R U P A 2
C6A C 1.0497(10) 0.1141(9) 0.7189(7) 0.0261(18) Uani 0.66(4) 1 d D U P A 2
H6A H 1.087862 0.063366 0.703145 0.031 Uiso 0.66(4) 1 calc R U P A 2
C7A C 1.0801(9) 0.1041(8) 0.7861(6) 0.031(2) Uani 0.66(4) 1 d D U P A 2
H7A H 1.139010 0.046674 0.816345 0.037 Uiso 0.66(4) 1 calc R U P A 2
C8A C 1.0237(9) 0.1788(9) 0.8088(6) 0.027(2) Uani 0.66(4) 1 d D U P A 2
H8A H 1.042584 0.170438 0.855708 0.032 Uiso 0.66(4) 1 calc R U P A 2
C9 C 0.9293(5) 0.3941(7) 0.8371(4) 0.0144(11) Uani 0.806(19) 1 d D U P A 1
C10 C 1.0258(4) 0.3633(5) 0.8367(3) 0.0178(11) Uani 0.806(19) 1 d D U P A 1
H10 H 1.057825 0.328108 0.808705 0.021 Uiso 0.806(19) 1 calc R U P A 1
C11 C 1.0743(5) 0.3848(6) 0.8779(3) 0.0232(12) Uani 0.806(19) 1 d D U P A 1
H11 H 1.140857 0.361199 0.879823 0.028 Uiso 0.806(19) 1 calc R U P A 1
C12 C 1.0278(5) 0.4397(5) 0.9160(3) 0.0229(13) Uani 0.806(19) 1 d D U P A 1
H12 H 1.062106 0.454758 0.943092 0.027 Uiso 0.806(19) 1 calc R U P A 1
C13 C 0.9305(5) 0.4736(4) 0.9151(3) 0.0204(12) Uani 0.806(19) 1 d D U P A 1
H13 H 0.898136 0.512132 0.940984 0.025 Uiso 0.806(19) 1 calc R U P A 1
C14 C 0.8817(4) 0.4499(4) 0.8756(4) 0.0160(11) Uani 0.806(19) 1 d D U P A 1
H14 H 0.815547 0.471911 0.874855 0.019 Uiso 0.806(19) 1 calc R U P A 1
C9A C 0.915(2) 0.398(3) 0.8459(19) 0.018(3) Uani 0.194(19) 1 d D U P A 2
C10A C 1.0047(18) 0.390(2) 0.8393(13) 0.021(3) Uani 0.194(19) 1 d D U P A 2
H10A H 1.037769 0.363137 0.807290 0.025 Uiso 0.194(19) 1 calc R U P A 2
C11A C 1.047(2) 0.419(2) 0.8783(12) 0.022(3) Uani 0.194(19) 1 d D U P A 2
H11A H 1.108274 0.413687 0.872874 0.026 Uiso 0.194(19) 1 calc R U P A 2
C12A C 0.999(2) 0.457(2) 0.9249(13) 0.022(3) Uani 0.194(19) 1 d D U P A 2
H12A H 1.026315 0.479485 0.950857 0.027 Uiso 0.194(19) 1 calc R U P A 2
C13A C 0.9112(16) 0.4633(19) 0.9340(14) 0.023(3) Uani 0.194(19) 1 d D U P A 2
H13A H 0.879423 0.487250 0.967389 0.027 Uiso 0.194(19) 1 calc R U P A 2
C14A C 0.8697(15) 0.434(2) 0.8944(13) 0.017(3) Uani 0.194(19) 1 d D U P A 2
H14A H 0.808956 0.439346 0.900497 0.020 Uiso 0.194(19) 1 calc R U P A 2
C15 C 0.8681(2) 0.6393(2) 0.69784(17) 0.0180(6) Uani 1 1 d D U . . .
C16 C 0.7871(11) 0.683(2) 0.7244(14) 0.022(3) Uani 0.41(5) 1 d D U P B 1
H16 H 0.730844 0.681633 0.712599 0.026 Uiso 0.41(5) 1 calc R U P B 1
C17 C 0.7892(18) 0.7297(18) 0.7682(12) 0.023(3) Uani 0.41(5) 1 d D U P B 1
H17 H 0.733277 0.763122 0.784383 0.027 Uiso 0.41(5) 1 calc R U P B 1
C18 C 0.873(2) 0.7273(17) 0.7882(11) 0.022(2) Uani 0.41(5) 1 d D U P B 1
H18 H 0.873935 0.759246 0.818178 0.026 Uiso 0.41(5) 1 calc R U P B 1
C19 C 0.9541(17) 0.6790(19) 0.7651(13) 0.025(3) Uani 0.41(5) 1 d D U P B 1
H19 H 1.010912 0.678744 0.778494 0.030 Uiso 0.41(5) 1 calc R U P B 1
C20 C 0.9538(10) 0.631(2) 0.7225(17) 0.023(3) Uani 0.41(5) 1 d D U P B 1
H20 H 1.011384 0.592356 0.710091 0.027 Uiso 0.41(5) 1 calc R U P B 1
C16A C 0.7787(7) 0.6890(14) 0.7139(10) 0.0201(19) Uani 0.59(5) 1 d D U P B 2
H16A H 0.724420 0.691638 0.692848 0.024 Uiso 0.59(5) 1 calc R U P B 2
C17A C 0.7692(13) 0.7345(12) 0.7607(9) 0.024(2) Uani 0.59(5) 1 d D U P B 2
H17A H 0.709059 0.765634 0.773084 0.029 Uiso 0.59(5) 1 calc R U P B 2
C18A C 0.8469(17) 0.7343(11) 0.7890(7) 0.025(2) Uani 0.59(5) 1 d D U P B 2
H18A H 0.839910 0.765402 0.820943 0.029 Uiso 0.59(5) 1 calc R U P B 2
C19A C 0.9349(14) 0.6897(13) 0.7715(9) 0.025(2) Uani 0.59(5) 1 d D U P B 2
H19A H 0.988029 0.690423 0.790900 0.030 Uiso 0.59(5) 1 calc R U P B 2
C20A C 0.9448(8) 0.6437(16) 0.7252(11) 0.022(2) Uani 0.59(5) 1 d D U P B 2
H20A H 1.004743 0.614689 0.711969 0.027 Uiso 0.59(5) 1 calc R U P B 2
C21 C 0.8357(2) 0.6835(2) 0.54584(16) 0.0168(6) Uani 1 1 d D U . . .
C22 C 0.8804(16) 0.6592(12) 0.4923(6) 0.018(2) Uani 0.62(6) 1 d D U P C 1
H22 H 0.928711 0.590729 0.504133 0.022 Uiso 0.62(6) 1 calc R U P C 1
C23 C 0.8547(15) 0.7348(13) 0.4217(7) 0.0201(19) Uani 0.62(6) 1 d D U P C 1
H23 H 0.885264 0.717935 0.385322 0.024 Uiso 0.62(6) 1 calc R U P C 1
C24 C 0.7841(15) 0.8350(13) 0.4047(7) 0.023(2) Uani 0.62(6) 1 d D U P C 1
H24 H 0.763868 0.885972 0.356094 0.027 Uiso 0.62(6) 1 calc R U P C 1
C25 C 0.7432(15) 0.8609(10) 0.4583(9) 0.026(2) Uani 0.62(6) 1 d D U P C 1
H25 H 0.696541 0.929904 0.446652 0.031 Uiso 0.62(6) 1 calc R U P C 1
C26 C 0.7704(13) 0.7856(7) 0.5294(8) 0.020(2) Uani 0.62(6) 1 d D U P C 1
H26 H 0.744457 0.804023 0.566545 0.024 Uiso 0.62(6) 1 calc R U P C 1
C22A C 0.868(2) 0.668(2) 0.4861(9) 0.019(3) Uani 0.38(6) 1 d D U P C 2
H22A H 0.914489 0.601464 0.492361 0.023 Uiso 0.38(6) 1 calc R U P C 2
C23A C 0.834(2) 0.750(2) 0.4172(11) 0.021(3) Uani 0.38(6) 1 d D U P C 2
H23A H 0.856475 0.739509 0.376672 0.025 Uiso 0.38(6) 1 calc R U P C 2
C24A C 0.767(2) 0.848(2) 0.4087(13) 0.022(3) Uani 0.38(6) 1 d D U P C 2
H24A H 0.748065 0.905554 0.363110 0.027 Uiso 0.38(6) 1 calc R U P C 2
C25A C 0.729(2) 0.8616(17) 0.4666(15) 0.024(3) Uani 0.38(6) 1 d D U P C 2
H25A H 0.680622 0.927980 0.459875 0.029 Uiso 0.38(6) 1 calc R U P C 2
C26A C 0.759(2) 0.7790(12) 0.5345(14) 0.021(3) Uani 0.38(6) 1 d D U P C 2
H26A H 0.728416 0.787592 0.572883 0.026 Uiso 0.38(6) 1 calc R U P C 2
C27 C 0.4247(2) 0.6323(2) 0.72744(17) 0.0154(6) Uani 1 1 d . . . . .
C28 C 0.3339(2) 0.6738(2) 0.68662(17) 0.0170(6) Uani 1 1 d . . . . .
C29 C 0.4826(10) 0.7807(7) 0.7301(4) 0.0276(15) Uani 0.776(14) 1 d D U P D 1
C30 C 0.4983(5) 0.7964(6) 0.6614(4) 0.0304(12) Uani 0.776(14) 1 d D U P D 1
H30 H 0.501278 0.750028 0.642790 0.036 Uiso 0.776(14) 1 calc R U P D 1
C31 C 0.5099(5) 0.8807(5) 0.6189(4) 0.0372(15) Uani 0.776(14) 1 d D U P D 1
H31 H 0.520661 0.892290 0.571328 0.045 Uiso 0.776(14) 1 calc R U P D 1
C32 C 0.5056(5) 0.9465(5) 0.6473(4) 0.0402(16) Uani 0.776(14) 1 d D U P D 1
H32 H 0.512708 1.004253 0.618528 0.048 Uiso 0.776(14) 1 calc R U P D 1
C33 C 0.4911(6) 0.9306(5) 0.7165(4) 0.0435(16) Uani 0.776(14) 1 d D U P D 1
H33 H 0.488241 0.976801 0.735157 0.052 Uiso 0.776(14) 1 calc R U P D 1
C34 C 0.4806(6) 0.8464(4) 0.7583(4) 0.0366(15) Uani 0.776(14) 1 d D U P D 1
H34 H 0.472120 0.833646 0.806446 0.044 Uiso 0.776(14) 1 calc R U P D 1
C29A C 0.486(4) 0.776(3) 0.7198(11) 0.026(3) Uani 0.224(14) 1 d D U P D 2
C30A C 0.482(2) 0.800(2) 0.6466(11) 0.032(3) Uani 0.224(14) 1 d D U P D 2
H30A H 0.466663 0.761691 0.628344 0.038 Uiso 0.224(14) 1 calc DR U P D 2
C31A C 0.500(2) 0.8753(19) 0.5983(12) 0.037(3) Uani 0.224(14) 1 d D U P D 2
H31A H 0.496827 0.887803 0.548960 0.044 Uiso 0.224(14) 1 calc R U P D 2
C32A C 0.5221(19) 0.9320(18) 0.6235(12) 0.041(3) Uani 0.224(14) 1 d D U P D 2
H32A H 0.534010 0.984470 0.591343 0.049 Uiso 0.224(14) 1 calc R U P D 2
C33A C 0.5270(18) 0.9122(16) 0.6958(11) 0.038(3) Uani 0.224(14) 1 d D U P D 2
H33A H 0.537978 0.953730 0.713099 0.045 Uiso 0.224(14) 1 calc R U P D 2
C34A C 0.5157(17) 0.8306(15) 0.7426(11) 0.034(3) Uani 0.224(14) 1 d D U P D 2
H34A H 0.529112 0.810956 0.792993 0.041 Uiso 0.224(14) 1 calc R U P D 2
C35 C 0.4035(11) 0.6868(7) 0.8490(6) 0.0249(19) Uani 0.727(17) 1 d D U P D 1
C36 C 0.3307(5) 0.7836(6) 0.8394(4) 0.0320(16) Uani 0.727(17) 1 d D U P D 1
H36 H 0.316995 0.842038 0.795712 0.038 Uiso 0.727(17) 1 calc R U P D 1
C37 C 0.2780(5) 0.7962(6) 0.8922(4) 0.0385(17) Uani 0.727(17) 1 d D U P D 1
H37 H 0.228778 0.862642 0.884514 0.046 Uiso 0.727(17) 1 calc R U P D 1
C38 C 0.2977(5) 0.7113(7) 0.9562(4) 0.0336(15) Uani 0.727(17) 1 d D U P D 1
H38 H 0.263868 0.719647 0.993406 0.040 Uiso 0.727(17) 1 calc R U P D 1
C39 C 0.3663(6) 0.6150(7) 0.9656(5) 0.0322(15) Uani 0.727(17) 1 d D U P D 1
H39 H 0.376406 0.556477 1.008004 0.039 Uiso 0.727(17) 1 calc R U P D 1
C40 C 0.4205(6) 0.6024(7) 0.9143(4) 0.0284(14) Uani 0.727(17) 1 d D U P D 1
H40 H 0.470176 0.535685 0.923104 0.034 Uiso 0.727(17) 1 calc R U P D 1
C35A C 0.401(3) 0.704(2) 0.8432(18) 0.027(3) Uani 0.273(17) 1 d D U P D 2
C36A C 0.3519(14) 0.8028(16) 0.8311(12) 0.027(3) Uani 0.273(17) 1 d . U P D 2
H36A H 0.350336 0.856654 0.788961 0.032 Uiso 0.273(17) 1 calc R U P D 2
C37A C 0.3049(15) 0.8203(16) 0.8836(10) 0.035(3) Uani 0.273(17) 1 d . U P D 2
H37A H 0.273424 0.888128 0.880123 0.042 Uiso 0.273(17) 1 calc R U P D 2
C38A C 0.3016(16) 0.747(2) 0.9391(15) 0.038(3) Uani 0.273(17) 1 d . U P D 2
H38A H 0.266153 0.762743 0.973821 0.045 Uiso 0.273(17) 1 calc R U P D 2
C39A C 0.3466(17) 0.650(2) 0.9477(13) 0.039(3) Uani 0.273(17) 1 d . U P D 2
H39A H 0.345363 0.597777 0.989664 0.046 Uiso 0.273(17) 1 calc R U P D 2
C40A C 0.3975(15) 0.622(2) 0.8948(14) 0.029(3) Uani 0.273(17) 1 d . U P D 2
H40A H 0.425019 0.555694 0.895889 0.035 Uiso 0.273(17) 1 calc R U P D 2
C41 C 0.174(2) 0.7496(16) 0.7573(10) 0.017(3) Uani 0.33(3) 1 d D U P E 1
C42 C 0.1044(14) 0.8244(15) 0.7728(10) 0.021(3) Uani 0.33(3) 1 d D U P E 1
H42 H 0.081665 0.894753 0.741352 0.025 Uiso 0.33(3) 1 calc R U P E 1
C43 C 0.0674(14) 0.7982(17) 0.8335(10) 0.027(3) Uani 0.33(3) 1 d D U P E 1
H43 H 0.017224 0.850255 0.842830 0.032 Uiso 0.33(3) 1 calc R U P E 1
C44 C 0.1034(14) 0.6960(18) 0.8808(10) 0.022(3) Uani 0.33(3) 1 d D U P E 1
H44 H 0.082097 0.678128 0.924884 0.026 Uiso 0.33(3) 1 calc R U P E 1
C45 C 0.1703(15) 0.6194(15) 0.8644(11) 0.025(3) Uani 0.33(3) 1 d D U P E 1
H45 H 0.192398 0.549126 0.895659 0.030 Uiso 0.33(3) 1 calc R U P E 1
C46 C 0.2047(19) 0.6467(16) 0.8014(13) 0.024(3) Uani 0.33(3) 1 d D U P E 1
H46 H 0.249278 0.595025 0.788746 0.029 Uiso 0.33(3) 1 calc R U P E 1
C41A C 0.1853(11) 0.7307(9) 0.7603(5) 0.0161(17) Uani 0.67(3) 1 d D U P E 2
C42A C 0.1230(9) 0.8002(9) 0.7849(5) 0.0242(18) Uani 0.67(3) 1 d D U P E 2
H42A H 0.101397 0.871518 0.757850 0.029 Uiso 0.67(3) 1 calc R U P E 2
C43A C 0.0916(9) 0.7670(10) 0.8486(6) 0.0254(17) Uani 0.67(3) 1 d D U P E 2
H43A H 0.048221 0.815090 0.864679 0.030 Uiso 0.67(3) 1 calc R U P E 2
C44A C 0.1247(8) 0.6627(10) 0.8882(5) 0.0235(18) Uani 0.67(3) 1 d D U P E 2
H44A H 0.103152 0.639332 0.931436 0.028 Uiso 0.67(3) 1 calc R U P E 2
C45A C 0.1889(8) 0.5921(9) 0.8655(5) 0.0229(17) Uani 0.67(3) 1 d D U P E 2
H45A H 0.211992 0.520662 0.893453 0.027 Uiso 0.67(3) 1 calc R U P E 2
C46A C 0.2192(10) 0.6260(9) 0.8022(6) 0.0210(17) Uani 0.67(3) 1 d D U P E 2
H46A H 0.263531 0.577552 0.786847 0.025 Uiso 0.67(3) 1 calc R U P E 2
C47 C 0.1410(7) 0.7822(7) 0.6094(3) 0.0176(12) Uani 0.82(2) 1 d D U P E 1
C48 C 0.0999(6) 0.8662(4) 0.5418(3) 0.0268(13) Uani 0.82(2) 1 d D U P E 1
H48 H 0.115060 0.920004 0.529345 0.032 Uiso 0.82(2) 1 calc R U P E 1
C49 C 0.0364(7) 0.8711(5) 0.4925(4) 0.0336(15) Uani 0.82(2) 1 d D U P E 1
H49 H 0.008247 0.928318 0.446417 0.040 Uiso 0.82(2) 1 calc R U P E 1
C50 C 0.0144(5) 0.7923(6) 0.5108(4) 0.0253(12) Uani 0.82(2) 1 d D U P E 1
H50 H -0.029022 0.795797 0.477194 0.030 Uiso 0.82(2) 1 calc R U P E 1
C51 C 0.0556(5) 0.7086(7) 0.5779(3) 0.0247(12) Uani 0.82(2) 1 d D U P E 1
H51 H 0.040654 0.654582 0.590177 0.030 Uiso 0.82(2) 1 calc R U P E 1
C52 C 0.1186(5) 0.7036(6) 0.6270(3) 0.0217(12) Uani 0.82(2) 1 d D U P E 1
H52 H 0.146624 0.646061 0.672957 0.026 Uiso 0.82(2) 1 calc R U P E 1
C47A C 0.136(4) 0.796(4) 0.6046(14) 0.022(3) Uani 0.18(2) 1 d D U P E 2
C48A C 0.128(2) 0.858(2) 0.5328(14) 0.025(3) Uani 0.18(2) 1 d D U P E 2
H48A H 0.164705 0.892662 0.520173 0.030 Uiso 0.18(2) 1 calc R U P E 2
C49A C 0.067(2) 0.868(2) 0.4798(13) 0.026(3) Uani 0.18(2) 1 d D U P E 2
H49A H 0.061080 0.909052 0.430413 0.032 Uiso 0.18(2) 1 calc R U P E 2
C50A C 0.013(2) 0.818(3) 0.4988(16) 0.027(3) Uani 0.18(2) 1 d D U P E 2
H50A H -0.039005 0.836936 0.464458 0.032 Uiso 0.18(2) 1 calc R U P E 2
C51A C 0.036(2) 0.741(3) 0.5682(15) 0.024(3) Uani 0.18(2) 1 d D U P E 2
H51A H 0.010747 0.695437 0.578662 0.029 Uiso 0.18(2) 1 calc R U P E 2
C52A C 0.096(2) 0.733(3) 0.6224(13) 0.024(3) Uani 0.18(2) 1 d D U P E 2
H52A H 0.108190 0.684432 0.670913 0.029 Uiso 0.18(2) 1 calc R U P E 2
C53 C 0.6325(2) 0.2294(2) 0.78704(16) 0.0156(6) Uani 1 1 d . . . . .
C54 C 0.6865(2) 0.1569(2) 0.76125(17) 0.0172(6) Uani 1 1 d . . . . .
C55 C 0.4473(2) 0.2607(2) 0.82126(18) 0.0230(7) Uani 1 1 d D U . . .
C56 C 0.3706(10) 0.3481(13) 0.8214(15) 0.026(2) Uani 0.50(5) 1 d D U P F 1
H56 H 0.380577 0.388229 0.840780 0.031 Uiso 0.50(5) 1 calc R U P F 1
C57 C 0.2783(12) 0.3752(15) 0.7920(12) 0.030(3) Uani 0.50(5) 1 d D U P F 1
H57 H 0.224551 0.434850 0.790910 0.035 Uiso 0.50(5) 1 calc R U P F 1
C58 C 0.2651(12) 0.3154(16) 0.7646(13) 0.030(3) Uani 0.50(5) 1 d D U P F 1
H58 H 0.203084 0.337834 0.740575 0.035 Uiso 0.50(5) 1 calc R U P F 1
C59 C 0.3418(12) 0.2226(13) 0.7720(11) 0.030(3) Uani 0.50(5) 1 d D U P F 1
H59 H 0.331097 0.179259 0.756765 0.036 Uiso 0.50(5) 1 calc R U P F 1
C60 C 0.4345(11) 0.1932(10) 0.8018(11) 0.025(2) Uani 0.50(5) 1 d D U P F 1
H60 H 0.487214 0.129097 0.808666 0.029 Uiso 0.50(5) 1 calc R U P F 1
C56A C 0.3623(10) 0.3486(14) 0.8121(15) 0.028(3) Uani 0.50(5) 1 d D U P F 2
H56A H 0.364479 0.395292 0.828265 0.034 Uiso 0.50(5) 1 calc R U P F 2
C57A C 0.2742(12) 0.3696(15) 0.7796(12) 0.030(3) Uani 0.50(5) 1 d D U P F 2
H57A H 0.217518 0.430320 0.773512 0.036 Uiso 0.50(5) 1 calc R U P F 2
C58A C 0.2695(12) 0.3024(16) 0.7564(13) 0.029(3) Uani 0.50(5) 1 d D U P F 2
H58A H 0.209096 0.311978 0.739905 0.035 Uiso 0.50(5) 1 calc R U P F 2
C59A C 0.3529(12) 0.2212(13) 0.7572(11) 0.030(2) Uani 0.50(5) 1 d D U P F 2
H59A H 0.350444 0.177450 0.737981 0.036 Uiso 0.50(5) 1 calc R U P F 2
C60A C 0.4410(11) 0.2036(12) 0.7867(11) 0.028(2) Uani 0.50(5) 1 d D U P F 2
H60A H 0.498321 0.151544 0.783166 0.033 Uiso 0.50(5) 1 calc R U P F 2
C61 C 0.6091(16) 0.1295(19) 0.9444(10) 0.020(4) Uani 0.137(6) 1 d D U P G 1
C62 C 0.5494(15) 0.0965(17) 0.9800(11) 0.026(3) Uani 0.137(6) 1 d D U P G 1
H62 H 0.483018 0.130724 0.959842 0.031 Uiso 0.137(6) 1 calc R U P G 1
C63 C 0.5897(14) 0.0115(17) 1.0463(11) 0.030(4) Uani 0.137(6) 1 d D U P G 1
H63 H 0.550884 -0.012480 1.073856 0.036 Uiso 0.137(6) 1 calc R U P G 1
C64 C 0.6872(15) -0.0379(19) 1.0717(13) 0.031(4) Uani 0.137(6) 1 d D U P G 1
H64 H 0.714870 -0.097971 1.116333 0.037 Uiso 0.137(6) 1 calc R U P G 1
C65 C 0.7459(17) -0.004(3) 1.0352(18) 0.027(4) Uani 0.137(6) 1 d D U P G 1
H65 H 0.813389 -0.042800 1.051682 0.032 Uiso 0.137(6) 1 calc R U P G 1
C66 C 0.704(2) 0.089(4) 0.974(2) 0.022(4) Uani 0.137(6) 1 d D U P G 1
H66 H 0.738791 0.123459 0.952557 0.027 Uiso 0.137(6) 1 calc R U P G 1
C61A C 0.6289(3) 0.1115(3) 0.9340(2) 0.0171(9) Uani 0.863(6) 1 d D U P G 2
C62A C 0.5938(3) 0.0434(3) 0.9646(2) 0.0258(9) Uani 0.863(6) 1 d D U P G 2
H62A H 0.533616 0.058429 0.942439 0.031 Uiso 0.863(6) 1 calc R U P G 2
C63A C 0.6466(3) -0.0463(3) 1.0274(2) 0.0312(10) Uani 0.863(6) 1 d D U P G 2
H63A H 0.622077 -0.092134 1.048212 0.037 Uiso 0.863(6) 1 calc R U P G 2
C64A C 0.7342(3) -0.0691(3) 1.0595(2) 0.0289(10) Uani 0.863(6) 1 d D U P G 2
H64A H 0.769988 -0.130269 1.102543 0.035 Uiso 0.863(6) 1 calc R U P G 2
C65A C 0.7702(3) -0.0024(4) 1.0288(3) 0.0244(9) Uani 0.863(6) 1 d D U P G 2
H65A H 0.830902 -0.018219 1.050678 0.029 Uiso 0.863(6) 1 calc R U P G 2
C66A C 0.7177(3) 0.0875(5) 0.9661(3) 0.0206(12) Uani 0.863(6) 1 d D U P G 2
H66A H 0.742725 0.132812 0.945109 0.025 Uiso 0.863(6) 1 calc R U P G 2
C67 C 0.8388(2) -0.0330(2) 0.86385(17) 0.0183(6) Uani 1 1 d . . . . .
C68 C 0.8711(3) -0.1310(3) 0.92057(18) 0.0228(7) Uani 1 1 d . . . . .
H68 H 0.839642 -0.169080 0.921807 0.027 Uiso 1 1 calc R U . . .
C69 C 0.9488(3) -0.1724(3) 0.97483(18) 0.0268(8) Uani 1 1 d . . . . .
H69 H 0.970446 -0.238736 1.013236 0.032 Uiso 1 1 calc R U . . .
C70 C 0.9953(3) -0.1169(3) 0.9732(2) 0.0303(8) Uani 1 1 d . . . . .
H70 H 1.048682 -0.145767 1.010390 0.036 Uiso 1 1 calc R U . . .
C71 C 0.9638(3) -0.0200(3) 0.9176(2) 0.0297(8) Uani 1 1 d . . . . .
H71 H 0.995241 0.017868 0.916892 0.036 Uiso 1 1 calc R U . . .
C72 C 0.8859(2) 0.0221(3) 0.86247(19) 0.0234(7) Uani 1 1 d . . . . .
H72 H 0.864843 0.088242 0.823998 0.028 Uiso 1 1 calc R U . . .
C73 C 0.7800(2) -0.0059(3) 0.71927(19) 0.0274(7) Uani 1 1 d D U . . .
C74 C 0.7160(11) -0.0121(17) 0.6786(10) 0.036(2) Uani 0.55(4) 1 d D U P H 1
H74 H 0.654644 0.001268 0.689267 0.044 Uiso 0.55(4) 1 calc R U P H 1
C75 C 0.7436(14) -0.0384(12) 0.6219(8) 0.040(2) Uani 0.55(4) 1 d D U P H 1
H75 H 0.700926 -0.044622 0.594552 0.047 Uiso 0.55(4) 1 calc R U P H 1
C76 C 0.8305(15) -0.0554(10) 0.6048(7) 0.038(2) Uani 0.55(4) 1 d D U P H 1
H76 H 0.847606 -0.071497 0.565164 0.045 Uiso 0.55(4) 1 calc R U P H 1
C77 C 0.8932(11) -0.0492(12) 0.6453(8) 0.040(3) Uani 0.55(4) 1 d D U P H 1
H77 H 0.953354 -0.059721 0.632943 0.048 Uiso 0.55(4) 1 calc R U P H 1
C78 C 0.8699(8) -0.0277(17) 0.7041(10) 0.038(3) Uani 0.55(4) 1 d D U P H 1
H78 H 0.915339 -0.027890 0.733713 0.045 Uiso 0.55(4) 1 calc R U P H 1
C74A C 0.7318(12) -0.021(2) 0.6724(11) 0.033(3) Uani 0.45(4) 1 d D U P H 2
H74A H 0.670864 -0.015338 0.678124 0.040 Uiso 0.45(4) 1 calc R U P H 2
C75A C 0.7724(17) -0.0430(13) 0.6176(8) 0.036(3) Uani 0.45(4) 1 d D U P H 2
H75A H 0.736765 -0.048387 0.584127 0.043 Uiso 0.45(4) 1 calc R U P H 2
C76A C 0.8623(16) -0.0577(12) 0.6102(8) 0.035(3) Uani 0.45(4) 1 d D U P H 2
H76A H 0.889580 -0.075212 0.573074 0.043 Uiso 0.45(4) 1 calc R U P H 2
C77A C 0.9128(13) -0.0467(15) 0.6571(10) 0.039(3) Uani 0.45(4) 1 d D U P H 2
H77A H 0.976715 -0.060211 0.654587 0.047 Uiso 0.45(4) 1 calc R U P H 2
C78A C 0.8691(9) -0.015(2) 0.7085(12) 0.031(2) Uani 0.45(4) 1 d D U P H 2
H78A H 0.901106 0.000008 0.737081 0.037 Uiso 0.45(4) 1 calc R U P H 2
C79 C 0.7528(3) 0.4038(4) 0.5186(3) 0.0507(13) Uani 1 1 d . . . . .
H79A H 0.782516 0.345232 0.505710 0.061 Uiso 1 1 calc R U . . .
H79B H 0.747128 0.377644 0.569834 0.061 Uiso 1 1 calc R U . . .
C80 C 0.8131(3) 0.4579(4) 0.5065(2) 0.0423(10) Uani 1 1 d . . . . .
H80A H 0.814094 0.480500 0.544788 0.051 Uiso 1 1 calc R U . . .
H80B H 0.879722 0.412019 0.505749 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7621(3) 0.5499(4) 0.4331(2) 0.0423(10) Uani 1 1 d . . . . .
H81A H 0.734910 0.615359 0.437644 0.051 Uiso 1 1 calc R U . . .
H81B H 0.806385 0.549799 0.399169 0.051 Uiso 1 1 calc R U . . .
C82 C 0.6840(4) 0.5350(4) 0.4079(2) 0.0399(10) Uani 1 1 d . . . . .
H82A H 0.627224 0.602251 0.377779 0.048 Uiso 1 1 calc R U . . .
H82B H 0.706631 0.495083 0.379155 0.048 Uiso 1 1 calc R U . . .
O2 O 0.4401(5) 0.6719(6) 0.4608(5) 0.0320(12) Uani 0.776(14) 1 d D U P D 1
C83 C 0.4911(5) 0.7279(7) 0.4354(4) 0.0431(17) Uani 0.776(14) 1 d D U P D 1
H83A H 0.468274 0.771626 0.382715 0.052 Uiso 0.776(14) 1 calc R U P D 1
H83B H 0.560457 0.679601 0.444848 0.052 Uiso 0.776(14) 1 calc R U P D 1
C84 C 0.4734(7) 0.7938(8) 0.4749(6) 0.0407(16) Uani 0.776(14) 1 d D U P D 1
H84A H 0.449909 0.866552 0.440687 0.049 Uiso 0.776(14) 1 calc R U P D 1
H84B H 0.532475 0.769099 0.508477 0.049 Uiso 0.776(14) 1 calc R U P D 1
C85 C 0.3949(5) 0.7810(6) 0.5173(4) 0.0345(12) Uani 0.776(14) 1 d D U P D 1
H85A H 0.423085 0.732069 0.568798 0.041 Uiso 0.776(14) 1 calc R U P D 1
H85B H 0.344107 0.847737 0.513958 0.041 Uiso 0.776(14) 1 calc R U P D 1
C86 C 0.3565(4) 0.7387(5) 0.4780(4) 0.0296(12) Uani 0.776(14) 1 d D U P D 1
H86A H 0.327060 0.700099 0.509525 0.035 Uiso 0.776(14) 1 calc R U P D 1
H86B H 0.308311 0.794806 0.433645 0.035 Uiso 0.776(14) 1 calc R U P D 1
O2A O 0.458(2) 0.662(2) 0.4575(18) 0.039(3) Uani 0.224(14) 1 d D U P D 2
C83A C 0.5079(16) 0.718(2) 0.4501(16) 0.040(3) Uani 0.224(14) 1 d D U P D 2
H83C H 0.505745 0.755592 0.398402 0.048 Uiso 0.224(14) 1 calc R U P D 2
H83D H 0.575832 0.669527 0.474968 0.048 Uiso 0.224(14) 1 calc R U P D 2
C84A C 0.462(2) 0.792(3) 0.483(2) 0.039(3) Uani 0.224(14) 1 d D U P D 2
H84C H 0.440231 0.863623 0.446927 0.047 Uiso 0.224(14) 1 calc R U P D 2
H84D H 0.506686 0.775279 0.524819 0.047 Uiso 0.224(14) 1 calc R U P D 2
C85A C 0.3747(16) 0.777(2) 0.5069(14) 0.041(4) Uani 0.224(14) 1 d D U P D 2
H85C H 0.388376 0.734841 0.559612 0.050 Uiso 0.224(14) 1 calc DR U P D 2
H85D H 0.316240 0.844071 0.493683 0.050 Uiso 0.224(14) 1 calc R U P D 2
C86A C 0.3640(17) 0.722(2) 0.4655(15) 0.041(3) Uani 0.224(14) 1 d D U P D 2
H86C H 0.336839 0.678150 0.492378 0.049 Uiso 0.224(14) 1 calc R U P D 2
H86D H 0.321112 0.772667 0.417654 0.049 Uiso 0.224(14) 1 calc R U P D 2
O3 O 1.2595(11) 0.3893(12) 0.9767(10) 0.034(3) Uani 0.158(5) 1 d D U P I 1
C87 C 1.2768(15) 0.2899(17) 1.0267(13) 0.034(3) Uani 0.158(5) 1 d D U P I 1
H87A H 1.277450 0.249606 1.000629 0.041 Uiso 0.158(5) 1 calc R U P I 1
H87B H 1.225743 0.296245 1.055056 0.041 Uiso 0.158(5) 1 calc R U P I 1
C88 C 1.3739(14) 0.2364(14) 1.0769(11) 0.042(3) Uani 0.158(5) 1 d D U P I 1
H88A H 1.410762 0.162979 1.086764 0.051 Uiso 0.158(5) 1 calc R U P I 1
H88B H 1.366259 0.241623 1.123259 0.051 Uiso 0.158(5) 1 calc R U P I 1
C89 C 1.4228(9) 0.2969(16) 1.0331(14) 0.030(3) Uani 0.158(5) 1 d D U P I 1
H89A H 1.470967 0.294151 1.064917 0.036 Uiso 0.158(5) 1 calc R U P I 1
H89B H 1.453292 0.271492 0.997732 0.036 Uiso 0.158(5) 1 calc R U P I 1
C90 C 1.3359(13) 0.4053(12) 0.9956(12) 0.032(3) Uani 0.158(5) 1 d D U P I 1
H90A H 1.319528 0.438932 1.028624 0.039 Uiso 0.158(5) 1 calc R U P I 1
H90B H 1.348909 0.448600 0.951855 0.039 Uiso 0.158(5) 1 calc R U P I 1
O3A O 1.2424(2) 0.3659(3) 1.0094(2) 0.0370(9) Uani 0.842(5) 1 d D U P I 2
C87A C 1.3014(3) 0.2734(4) 1.0021(3) 0.0310(10) Uani 0.842(5) 1 d D U P I 2
H87C H 1.292157 0.286682 0.950706 0.037 Uiso 0.842(5) 1 calc R U P I 2
H87D H 1.283882 0.220225 1.029775 0.037 Uiso 0.842(5) 1 calc R U P I 2
C88A C 1.4049(3) 0.2365(4) 1.0308(3) 0.0345(11) Uani 0.842(5) 1 d D U P I 2
H88C H 1.446905 0.211285 0.999483 0.041 Uiso 0.842(5) 1 calc R U P I 2
H88D H 1.427812 0.181076 1.080616 0.041 Uiso 0.842(5) 1 calc R U P I 2
C89A C 1.4016(3) 0.3344(4) 1.0288(3) 0.0282(10) Uani 0.842(5) 1 d D U P I 2
H89C H 1.453372 0.317326 1.065776 0.034 Uiso 0.842(5) 1 calc R U P I 2
H89D H 1.405751 0.377908 0.980555 0.034 Uiso 0.842(5) 1 calc R U P I 2
C90A C 1.3030(3) 0.3860(4) 1.0459(3) 0.0322(10) Uani 0.842(5) 1 d D U P I 2
H90C H 1.306232 0.356308 1.098658 0.039 Uiso 0.842(5) 1 calc R U P I 2
H90D H 1.278290 0.460863 1.027687 0.039 Uiso 0.842(5) 1 calc R U P I 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 N4 2.078(3) . ?
Co1 N1 2.085(3) . ?
Co1 N7 2.114(3) . ?
Co1 S5 2.5063(9) . ?
Co1 S3 2.5288(9) . ?
Co1 S1 2.5450(9) . ?
Co1 K1 3.8637(9) . ?
K1 O2A 2.71(3) . ?
K1 O2 2.771(8) . ?
K1 N5 2.783(3) . ?
K1 O2A 2.80(2) 2_666 ?
K1 N8 2.810(3) . ?
K1 O1 2.883(3) . ?
K1 O2 2.896(7) 2_666 ?
K1 N2 2.931(3) . ?
K1 N7 3.183(3) . ?
K1 O1 3.194(3) 2_666 ?
K1 N4 3.371(3) . ?
K1 K1 3.3878(14) 2_666 ?
S1 P1 1.9883(11) . ?
S2 P2 1.9534(11) . ?
S3 P3 1.9838(12) . ?
S4 P4 1.9576(12) . ?
S5 P5 1.9834(12) . ?
S6 P6 1.9512(12) . ?
P1 C1 1.797(3) . ?
P1 C3 1.808(8) . ?
P1 C3A 1.812(5) . ?
P1 C9 1.819(4) . ?
P1 C9A 1.826(9) . ?
P2 C2 1.798(3) . ?
P2 C15 1.817(3) . ?
P2 C21 1.821(3) . ?
P3 C27 1.799(3) . ?
P3 C29 1.800(5) . ?
P3 C35A 1.808(9) . ?
P3 C35 1.815(5) . ?
P3 C29A 1.819(9) . ?
P4 C28 1.797(3) . ?
P4 C41 1.822(8) . ?
P4 C47A 1.824(9) . ?
P4 C47 1.825(4) . ?
P4 C41A 1.825(5) . ?
P5 C53 1.795(3) . ?
P5 C61 1.795(9) . ?
P5 C55 1.817(3) . ?
P5 C61A 1.818(4) . ?
P6 C54 1.803(3) . ?
P6 C73 1.809(4) . ?
P6 C67 1.817(3) . ?
O1 C79 1.431(5) . ?
O1 C82 1.445(5) . ?
N1 N2 1.344(3) . ?
N1 C1 1.356(4) . ?
N2 N3 1.334(4) . ?
N3 C2 1.356(4) . ?
N4 N5 1.337(4) . ?
N4 C27 1.352(4) . ?
N5 N6 1.340(4) . ?
N6 C28 1.346(4) . ?
N7 N8 1.335(4) . ?
N7 C53 1.356(4) . ?
N8 N9 1.331(4) . ?
N9 C54 1.355(4) . ?
C1 C2 1.401(4) . ?
C3 C4 1.387(13) . ?
C3 C8 1.391(12) . ?
C4 C5 1.389(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C3A C4A 1.394(8) . ?
C3A C8A 1.396(10) . ?
C4A C5A 1.387(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.382(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.390(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.392(8) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9 C10 1.393(6) . ?
C9 C14 1.395(6) . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C9A C14A 1.389(13) . ?
C9A C10A 1.392(13) . ?
C10A C11A 1.396(13) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.380(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.385(13) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15 C16 1.394(7) . ?
C15 C20 1.394(6) . ?
C15 C20A 1.397(6) . ?
C15 C16A 1.400(6) . ?
C16 C17 1.387(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C16A C17A 1.391(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.376(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.382(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.386(9) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C26 1.394(6) . ?
C21 C22A 1.395(7) . ?
C21 C26A 1.397(7) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C22A C23A 1.399(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(12) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27 C28 1.402(4) . ?
C29 C30 1.375(8) . ?
C29 C34 1.385(7) . ?
C30 C31 1.401(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29A C30A 1.393(13) . ?
C29A C34A 1.401(13) . ?
C30A C31A 1.388(13) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.380(13) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.387(13) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.388(13) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35 C36 1.399(9) . ?
C35 C40 1.407(9) . ?
C36 C37 1.391(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35A C36A 1.34(3) . ?
C35A C40A 1.36(4) . ?
C36A C37A 1.36(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.31(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.33(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.44(3) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.369(12) . ?
C41 C46 1.388(12) . ?
C42 C43 1.375(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41A C42A 1.390(8) . ?
C41A C46A 1.395(7) . ?
C42A C43A 1.393(8) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.385(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.387(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.380(8) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47 C52 1.392(6) . ?
C47 C48 1.393(7) . ?
C48 C49 1.395(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C47A C48A 1.387(14) . ?
C47A C52A 1.389(13) . ?
C48A C49A 1.386(14) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.381(14) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.390(14) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.399(14) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53 C54 1.402(5) . ?
C55 C56 1.392(6) . ?
C55 C60 1.393(6) . ?
C55 C56A 1.397(7) . ?
C55 C60A 1.401(7) . ?
C56 C57 1.401(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C56A C57A 1.398(11) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.377(11) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.380(11) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.398(11) . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61 C62 1.373(13) . ?
C61 C66 1.376(14) . ?
C62 C63 1.383(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(14) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C61A C66A 1.386(6) . ?
C61A C62A 1.395(5) . ?
C62A C63A 1.390(5) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.378(6) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.388(6) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.390(5) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C67 C72 1.399(5) . ?
C67 C68 1.403(4) . ?
C68 C69 1.387(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.384(6) . ?
C73 C74 1.389(6) . ?
C73 C78A 1.390(7) . ?
C73 C74A 1.391(7) . ?
C74 C75 1.393(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.363(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.372(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.385(11) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C74A C75A 1.385(11) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.367(11) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.376(11) . ?
C76A H76A 0.9500 . ?
C77A C78A 1.395(11) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C79 C80 1.537(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.526(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.507(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O2 C83 1.435(6) . ?
O2 C86 1.437(6) . ?
C83 C84 1.509(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.569(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.523(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2A C86A 1.425(10) . ?
O2A C83A 1.426(10) . ?
C83A C84A 1.505(10) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.567(11) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.503(11) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
O3 C87 1.426(9) . ?
O3 C90 1.447(9) . ?
C87 C88 1.529(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.543(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.536(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3A C87A 1.431(6) . ?
O3A C90A 1.447(5) . ?
C87A C88A 1.514(6) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.546(6) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.530(6) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?

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
N4 Co1 N1 94.46(10) . . ?
N4 Co1 N7 99.38(10) . . ?
N1 Co1 N7 93.78(10) . . ?
N4 Co1 S5 92.29(8) . . ?
N1 Co1 S5 173.18(7) . . ?
N7 Co1 S5 86.03(7) . . ?
N4 Co1 S3 84.76(8) . . ?
N1 Co1 S3 91.21(7) . . ?
N7 Co1 S3 173.23(7) . . ?
S5 Co1 S3 88.46(3) . . ?
N4 Co1 S1 170.97(8) . . ?
N1 Co1 S1 85.34(7) . . ?
N7 Co1 S1 89.64(7) . . ?
S5 Co1 S1 87.84(3) . . ?
S3 Co1 S1 86.21(3) . . ?
N4 Co1 K1 60.61(7) . . ?
N1 Co1 K1 61.36(7) . . ?
N7 Co1 K1 55.44(7) . . ?
S5 Co1 K1 123.35(3) . . ?
S3 Co1 K1 131.25(3) . . ?
S1 Co1 K1 126.32(2) . . ?
O2A K1 N5 102.5(5) . . ?
O2 K1 N5 97.06(14) . . ?
O2 K1 O2A 105.5(8) . 2_666 ?
N5 K1 O2A 116.4(6) . 2_666 ?
O2A K1 N8 163.2(6) . . ?
O2 K1 N8 168.24(16) . . ?
N5 K1 N8 90.84(8) . . ?
O2A K1 N8 78.4(7) 2_666 . ?
O2A K1 O1 68.7(5) . . ?
O2 K1 O1 74.30(14) . . ?
N5 K1 O1 166.88(9) . . ?
O2A K1 O1 76.0(6) 2_666 . ?
N8 K1 O1 96.33(8) . . ?
O2 K1 O2 106.61(17) . 2_666 ?
N5 K1 O2 120.93(16) . 2_666 ?
N8 K1 O2 76.32(18) . 2_666 ?
O1 K1 O2 71.62(16) . 2_666 ?
O2A K1 N2 90.9(6) . . ?
O2 K1 N2 91.58(16) . . ?
N5 K1 N2 80.49(8) . . ?
O2A K1 N2 153.4(6) 2_666 . ?
N8 K1 N2 81.11(8) . . ?
O1 K1 N2 89.76(8) . . ?
O2 K1 N2 148.64(15) 2_666 . ?
O2A K1 N7 165.1(5) . . ?
O2 K1 N7 161.28(14) . . ?
N5 K1 N7 66.08(7) . . ?
O2A K1 N7 89.9(7) 2_666 . ?
N8 K1 N7 24.76(7) . . ?
O1 K1 N7 120.63(8) . . ?
O2 K1 N7 89.76(18) 2_666 . ?
N2 K1 N7 78.08(7) . . ?
O2 K1 O1 68.65(17) . 2_666 ?
N5 K1 O1 72.16(8) . 2_666 ?
N8 K1 O1 122.37(8) . 2_666 ?
O1 K1 O1 112.46(6) . 2_666 ?
O2 K1 O1 68.03(15) 2_666 2_666 ?
N2 K1 O1 143.32(8) . 2_666 ?
N7 K1 O1 110.98(7) . 2_666 ?
O2A K1 N4 107.4(5) . . ?
O2 K1 N4 103.00(13) . . ?
N5 K1 N4 22.59(7) . . ?
O2A K1 N4 132.9(7) 2_666 . ?
N8 K1 N4 81.18(7) . . ?
O1 K1 N4 148.68(8) . . ?
O2 K1 N4 136.26(17) 2_666 . ?
N2 K1 N4 58.95(7) . . ?
N7 K1 N4 58.31(7) . . ?
O1 K1 N4 94.54(7) 2_666 . ?
O2 K1 K1 55.00(14) . 2_666 ?
N5 K1 K1 122.69(6) . 2_666 ?
N8 K1 K1 126.77(7) . 2_666 ?
O1 K1 K1 60.61(6) . 2_666 ?
O2 K1 K1 51.61(17) 2_666 2_666 ?
N2 K1 K1 138.81(6) . 2_666 ?
N7 K1 K1 140.45(6) . 2_666 ?
O1 K1 K1 51.86(5) 2_666 2_666 ?
N4 K1 K1 143.29(6) . 2_666 ?
P1 S1 Co1 99.40(4) . . ?
P3 S3 Co1 100.56(4) . . ?
P5 S5 Co1 99.04(4) . . ?
C1 P1 C3 108.7(11) . . ?
C1 P1 C3A 105.9(6) . . ?
C1 P1 C9 110.3(3) . . ?
C3 P1 C9 106.8(14) . . ?
C1 P1 C9A 110.8(14) . . ?
C3A P1 C9A 117.2(12) . . ?
C1 P1 S1 108.65(10) . . ?
C3 P1 S1 111(2) . . ?
C3A P1 S1 110.5(11) . . ?
C9 P1 S1 111.8(2) . . ?
C9A P1 S1 103.6(10) . . ?
C2 P2 C15 102.14(14) . . ?
C2 P2 C21 105.52(14) . . ?
C15 P2 C21 106.33(14) . . ?
C2 P2 S2 114.44(11) . . ?
C15 P2 S2 115.14(10) . . ?
C21 P2 S2 112.25(10) . . ?
C27 P3 C29 110.7(3) . . ?
C27 P3 C35A 111(2) . . ?
C27 P3 C35 108.1(7) . . ?
C29 P3 C35 109.3(5) . . ?
C27 P3 C29A 104.0(8) . . ?
C35A P3 C29A 109.0(19) . . ?
C27 P3 S3 107.97(11) . . ?
C29 P3 S3 110.6(4) . . ?
C35A P3 S3 114.4(13) . . ?
C35 P3 S3 110.1(4) . . ?
C29A P3 S3 109.7(17) . . ?
C28 P4 C41 108.8(7) . . ?
C28 P4 C47A 108(2) . . ?
C28 P4 C47 103.8(4) . . ?
C41 P4 C47 104.3(12) . . ?
C28 P4 C41A 101.3(4) . . ?
C47A P4 C41A 107.1(15) . . ?
C28 P4 S4 114.97(11) . . ?
C41 P4 S4 109.9(9) . . ?
C47A P4 S4 108.5(13) . . ?
C47 P4 S4 114.3(2) . . ?
C41A P4 S4 116.6(5) . . ?
C53 P5 C61 119.9(10) . . ?
C53 P5 C55 107.03(15) . . ?
C61 P5 C55 108.0(8) . . ?
C53 P5 C61A 106.40(17) . . ?
C55 P5 C61A 111.51(18) . . ?
C53 P5 S5 108.99(11) . . ?
C61 P5 S5 100.9(12) . . ?
C55 P5 S5 112.03(11) . . ?
C61A P5 S5 110.64(15) . . ?
C54 P6 C73 103.98(16) . . ?
C54 P6 C67 103.36(15) . . ?
C73 P6 C67 107.49(16) . . ?
C54 P6 S6 117.65(11) . . ?
C73 P6 S6 111.00(12) . . ?
C67 P6 S6 112.50(11) . . ?
C79 O1 C82 102.8(3) . . ?
C79 O1 K1 99.6(2) . . ?
C82 O1 K1 148.5(3) . . ?
C79 O1 K1 143.5(3) . 2_666 ?
C82 O1 K1 104.4(2) . 2_666 ?
K1 O1 K1 67.54(6) . 2_666 ?
N2 N1 C1 108.5(2) . . ?
N2 N1 Co1 122.86(19) . . ?
C1 N1 Co1 126.3(2) . . ?
N2 N1 K1 58.52(14) . . ?
C1 N1 K1 138.22(19) . . ?
Co1 N1 K1 86.07(8) . . ?
N3 N2 N1 110.1(2) . . ?
N3 N2 K1 128.38(19) . . ?
N1 N2 K1 98.44(17) . . ?
N2 N3 C2 107.3(2) . . ?
N5 N4 C27 108.7(2) . . ?
N5 N4 Co1 121.9(2) . . ?
C27 N4 Co1 128.2(2) . . ?
N5 N4 K1 53.11(15) . . ?
C27 N4 K1 136.3(2) . . ?
Co1 N4 K1 86.90(8) . . ?
N4 N5 N6 109.6(3) . . ?
N4 N5 K1 104.30(18) . . ?
N6 N5 K1 123.6(2) . . ?
N5 N6 C28 107.9(3) . . ?
N8 N7 C53 108.1(3) . . ?
N8 N7 Co1 121.53(19) . . ?
C53 N7 Co1 124.2(2) . . ?
N8 N7 K1 61.79(15) . . ?
C53 N7 K1 136.55(19) . . ?
Co1 N7 K1 91.40(8) . . ?
N9 N8 N7 110.0(2) . . ?
N9 N8 K1 129.11(19) . . ?
N7 N8 K1 93.45(17) . . ?
N8 N9 C54 108.3(3) . . ?
N1 C1 C2 105.9(2) . . ?
N1 C1 P1 117.6(2) . . ?
C2 C1 P1 136.4(2) . . ?
N3 C2 C1 108.2(3) . . ?
N3 C2 P2 121.0(2) . . ?
C1 C2 P2 130.3(2) . . ?
C4 C3 C8 119.8(12) . . ?
C4 C3 P1 118.8(15) . . ?
C8 C3 P1 121.0(14) . . ?
C3 C4 C5 120.3(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.0(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 118.8(13) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 122.2(13) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C3 118.5(13) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
C4A C3A C8A 119.3(6) . . ?
C4A C3A P1 118.6(7) . . ?
C8A C3A P1 121.6(8) . . ?
C5A C4A C3A 120.0(6) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.4(7) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 120.2(7) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C6A C7A C8A 119.5(7) . . ?
C6A C7A H7A 120.2 . . ?
C8A C7A H7A 120.2 . . ?
C7A C8A C3A 120.4(7) . . ?
C7A C8A H8A 119.8 . . ?
C3A C8A H8A 119.8 . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 P1 123.6(4) . . ?
C14 C9 P1 116.2(4) . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C14A C9A C10A 117.6(12) . . ?
C14A C9A P1 121.4(14) . . ?
C10A C9A P1 120.9(14) . . ?
C9A C10A C11A 121.8(14) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 119.1 . . ?
C12A C11A C10A 118.8(14) . . ?
C12A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C11A C12A C13A 120.6(15) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A C14A 119.8(14) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C13A C14A C9A 121.4(13) . . ?
C13A C14A H14A 119.3 . . ?
C9A C14A H14A 119.3 . . ?
C16 C15 C20 119.8(12) . . ?
C20A C15 C16A 118.5(9) . . ?
C16 C15 P2 125.6(10) . . ?
C20 C15 P2 114.4(10) . . ?
C20A C15 P2 123.0(8) . . ?
C16A C15 P2 118.4(7) . . ?
C17 C16 C15 119.4(13) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.0(12) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.4(12) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.4(13) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.4(13) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C17A C16A C15 120.1(9) . . ?
C17A C16A H16A 119.9 . . ?
C15 C16A H16A 119.9 . . ?
C18A C17A C16A 120.0(9) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 120.9(9) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C18A C19A C20A 119.3(9) . . ?
C18A C19A H19A 120.4 . . ?
C20A C19A H19A 120.4 . . ?
C19A C20A C15 121.0(9) . . ?
C19A C20A H20A 119.5 . . ?
C15 C20A H20A 119.5 . . ?
C22 C21 C26 119.4(8) . . ?
C22A C21 C26A 118.7(13) . . ?
C22 C21 P2 117.1(6) . . ?
C26 C21 P2 123.2(7) . . ?
C22A C21 P2 123.2(10) . . ?
C26A C21 P2 117.6(11) . . ?
C23 C22 C21 120.5(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.3(8) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.9(9) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C21 C22A C23A 120.9(14) . . ?
C21 C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24A C23A C22A 119.1(15) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C25A C24A C23A 120.0(13) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.8(15) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C25A C26A C21 119.6(15) . . ?
C25A C26A H26A 120.2 . . ?
C21 C26A H26A 120.2 . . ?
N4 C27 C28 106.1(3) . . ?
N4 C27 P3 117.6(2) . . ?
C28 C27 P3 136.3(3) . . ?
N6 C28 C27 107.8(3) . . ?
N6 C28 P4 118.8(2) . . ?
C27 C28 P4 133.2(3) . . ?
C30 C29 C34 120.4(5) . . ?
C30 C29 P3 117.2(5) . . ?
C34 C29 P3 122.1(5) . . ?
C29 C30 C31 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 118.8(6) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C29 C34 C33 120.1(6) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30A C29A C34A 113.5(12) . . ?
C30A C29A P3 123.4(15) . . ?
C34A C29A P3 121.9(14) . . ?
C31A C30A C29A 124.7(14) . . ?
C31A C30A H30A 117.6 . . ?
C29A C30A H30A 117.6 . . ?
C32A C31A C30A 118.6(14) . . ?
C32A C31A H31A 120.7 . . ?
C30A C31A H31A 120.7 . . ?
C31A C32A C33A 119.9(14) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
C32A C33A C34A 118.9(14) . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A H33A 120.6 . . ?
C33A C34A C29A 123.7(13) . . ?
C33A C34A H34A 118.1 . . ?
C29A C34A H34A 118.1 . . ?
C36 C35 C40 117.1(5) . . ?
C36 C35 P3 123.9(6) . . ?
C40 C35 P3 119.0(5) . . ?
C37 C36 C35 121.6(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 119.6(6) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.8(6) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C36A C35A C40A 128.3(16) . . ?
C36A C35A P3 121(2) . . ?
C40A C35A P3 111(2) . . ?
C35A C36A C37A 114.9(18) . . ?
C35A C36A H36A 122.5 . . ?
C37A C36A H36A 122.5 . . ?
C38A C37A C36A 122.2(18) . . ?
C38A C37A H37A 118.9 . . ?
C36A C37A H37A 118.9 . . ?
C37A C38A C39A 121(2) . . ?
C37A C38A H38A 119.3 . . ?
C39A C38A H38A 119.3 . . ?
C38A C39A C40A 121(2) . . ?
C38A C39A H39A 119.3 . . ?
C40A C39A H39A 119.3 . . ?
C35A C40A C39A 111(2) . . ?
C35A C40A H40A 124.6 . . ?
C39A C40A H40A 124.6 . . ?
C42 C41 C46 120.1(11) . . ?
C42 C41 P4 121.7(12) . . ?
C46 C41 P4 117.9(13) . . ?
C41 C42 C43 120.4(11) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.5(11) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.1(12) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 119.8(12) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C42A C41A C46A 118.7(6) . . ?
C42A C41A P4 118.3(6) . . ?
C46A C41A P4 122.9(6) . . ?
C41A C42A C43A 121.1(6) . . ?
C41A C42A H42A 119.5 . . ?
C43A C42A H42A 119.5 . . ?
C44A C43A C42A 118.9(6) . . ?
C44A C43A H43A 120.5 . . ?
C42A C43A H43A 120.5 . . ?
C43A C44A C45A 120.8(6) . . ?
C43A C44A H44A 119.6 . . ?
C45A C44A H44A 119.6 . . ?
C46A C45A C44A 119.7(6) . . ?
C46A C45A H45A 120.1 . . ?
C44A C45A H45A 120.1 . . ?
C45A C46A C41A 120.7(6) . . ?
C45A C46A H46A 119.6 . . ?
C41A C46A H46A 119.6 . . ?
C52 C47 C48 119.5(4) . . ?
C52 C47 P4 121.5(4) . . ?
C48 C47 P4 118.9(4) . . ?
C47 C48 C49 119.9(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C48A C47A C52A 120.4(15) . . ?
C48A C47A P4 119.3(17) . . ?
C52A C47A P4 119.3(16) . . ?
C49A C48A C47A 119.0(14) . . ?
C49A C48A H48A 120.5 . . ?
C47A C48A H48A 120.5 . . ?
C50A C49A C48A 120.1(16) . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0(16) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A C52A 118.6(15) . . ?
C50A C51A H51A 120.7 . . ?
C52A C51A H51A 120.7 . . ?
C47A C52A C51A 119.5(14) . . ?
C47A C52A H52A 120.3 . . ?
C51A C52A H52A 120.3 . . ?
N7 C53 C54 106.8(3) . . ?
N7 C53 P5 115.5(2) . . ?
C54 C53 P5 137.6(2) . . ?
N9 C54 C53 106.8(3) . . ?
N9 C54 P6 117.6(2) . . ?
C53 C54 P6 134.9(2) . . ?
C56 C55 C60 122.3(11) . . ?
C56A C55 C60A 116.0(11) . . ?
C56 C55 P5 114.5(9) . . ?
C60 C55 P5 122.9(6) . . ?
C56A C55 P5 122.9(10) . . ?
C60A C55 P5 119.5(7) . . ?
C55 C56 C57 118.0(12) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C58 C57 C56 120.2(12) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.6(11) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 120.1(12) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C55 C60 C59 117.9(11) . . ?
C55 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C55 C56A C57A 121.6(12) . . ?
C55 C56A H56A 119.2 . . ?
C57A C56A H56A 119.2 . . ?
C58A C57A C56A 120.1(12) . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 119.7(12) . . ?
C57A C58A H58A 120.2 . . ?
C59A C58A H58A 120.2 . . ?
C58A C59A C60A 119.5(12) . . ?
C58A C59A H59A 120.3 . . ?
C60A C59A H59A 120.3 . . ?
C59A C60A C55 121.9(11) . . ?
C59A C60A H60A 119.1 . . ?
C55 C60A H60A 119.1 . . ?
C62 C61 C66 123.9(14) . . ?
C62 C61 P5 120.5(14) . . ?
C66 C61 P5 115.5(16) . . ?
C61 C62 C63 117.4(13) . . ?
C61 C62 H62 121.3 . . ?
C63 C62 H62 121.3 . . ?
C64 C63 C62 119.1(15) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C65 C64 C63 122.7(15) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C64 C65 C66 118.2(16) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
C61 C66 C65 117.2(17) . . ?
C61 C66 H66 121.4 . . ?
C65 C66 H66 121.4 . . ?
C66A C61A C62A 119.2(4) . . ?
C66A C61A P5 115.6(3) . . ?
C62A C61A P5 125.1(3) . . ?
C63A C62A C61A 120.2(4) . . ?
C63A C62A H62A 119.9 . . ?
C61A C62A H62A 119.9 . . ?
C64A C63A C62A 120.3(4) . . ?
C64A C63A H63A 119.9 . . ?
C62A C63A H63A 119.9 . . ?
C63A C64A C65A 119.9(4) . . ?
C63A C64A H64A 120.1 . . ?
C65A C64A H64A 120.1 . . ?
C64A C65A C66A 120.1(5) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A C65A 120.3(5) . . ?
C61A C66A H66A 119.8 . . ?
C65A C66A H66A 119.8 . . ?
C72 C67 C68 119.5(3) . . ?
C72 C67 P6 121.6(2) . . ?
C68 C67 P6 118.9(3) . . ?
C69 C68 C67 120.0(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.0(3) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C78 C73 C74 120.0(9) . . ?
C78A C73 C74A 117.3(10) . . ?
C78 C73 P6 127.1(7) . . ?
C74 C73 P6 112.7(8) . . ?
C78A C73 P6 118.7(8) . . ?
C74A C73 P6 124.0(8) . . ?
C73 C74 C75 118.8(10) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 121.2(10) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 119.5(9) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C78 120.8(10) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 119.5(11) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C75A C74A C73 120.1(12) . . ?
C75A C74A H74A 119.9 . . ?
C73 C74A H74A 119.9 . . ?
C76A C75A C74A 121.9(12) . . ?
C76A C75A H75A 119.1 . . ?
C74A C75A H75A 119.1 . . ?
C75A C76A C77A 119.1(10) . . ?
C75A C76A H76A 120.4 . . ?
C77A C76A H76A 120.4 . . ?
C76A C77A C78A 119.2(12) . . ?
C76A C77A H77A 120.4 . . ?
C78A C77A H77A 120.4 . . ?
C73 C78A C77A 122.0(12) . . ?
C73 C78A H78A 119.0 . . ?
C77A C78A H78A 119.0 . . ?
O1 C79 C80 106.1(4) . . ?
O1 C79 K1 56.08(19) . . ?
C80 C79 K1 122.2(3) . . ?
O1 C79 H79A 110.5 . . ?
C80 C79 H79A 110.5 . . ?
K1 C79 H79A 127.3 . . ?
O1 C79 H79B 110.5 . . ?
C80 C79 H79B 110.5 . . ?
K1 C79 H79B 54.4 . . ?
H79A C79 H79B 108.7 . . ?
C81 C80 C79 103.6(4) . . ?
C81 C80 H80A 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C81 C80 H80B 111.0 . . ?
C79 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
C82 C81 C80 103.7(4) . . ?
C82 C81 H81A 111.0 . . ?
C80 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C80 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
O1 C82 C81 105.8(3) . . ?
O1 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
O1 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
C83 O2 C86 105.0(4) . . ?
C83 O2 K1 113.7(5) . . ?
C86 O2 K1 110.3(4) . . ?
C83 O2 K1 123.6(5) . 2_666 ?
C86 O2 K1 125.5(4) . 2_666 ?
K1 O2 K1 73.39(17) . 2_666 ?
O2 C83 C84 108.0(4) . . ?
O2 C83 H83A 110.1 . . ?
C84 C83 H83A 110.1 . . ?
O2 C83 H83B 110.1 . . ?
C84 C83 H83B 110.1 . . ?
H83A C83 H83B 108.4 . . ?
C83 C84 C85 103.3(4) . . ?
C83 C84 H84A 111.1 . . ?
C85 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C85 C84 H84B 111.1 . . ?
H84A C84 H84B 109.1 . . ?
C86 C85 C84 102.1(4) . . ?
C86 C85 H85A 111.3 . . ?
C84 C85 H85A 111.3 . . ?
C86 C85 H85B 111.3 . . ?
C84 C85 H85B 111.3 . . ?
H85A C85 H85B 109.2 . . ?
O2 C86 C85 103.6(4) . . ?
O2 C86 K1 47.3(4) . . ?
C85 C86 K1 91.7(4) . . ?
O2 C86 H86A 111.0 . . ?
C85 C86 H86A 111.0 . . ?
K1 C86 H86A 73.5 . . ?
O2 C86 H86B 111.0 . . ?
C85 C86 H86B 111.0 . . ?
K1 C86 H86B 153.2 . . ?
H86A C86 H86B 109.0 . . ?
C86A O2A C83A 107.3(8) . . ?
C86A O2A K1 107.4(17) . . ?
C83A O2A K1 108.9(19) . . ?
K1 O2A K1 75.9(7) . 2_666 ?
O2A C83A C84A 109.0(7) . . ?
O2A C83A K1 48.0(15) . . ?
C84A C83A K1 104.8(17) . . ?
O2A C83A H83C 109.9 . . ?
C84A C83A H83C 109.9 . . ?
K1 C83A H83C 144.1 . . ?
O2A C83A H83D 109.9 . . ?
C84A C83A H83D 109.9 . . ?
K1 C83A H83D 66.9 . . ?
H83C C83A H83D 108.3 . . ?
C83A C84A C85A 103.3(6) . . ?
C83A C84A H84C 111.1 . . ?
C85A C84A H84C 111.1 . . ?
C83A C84A H84D 111.1 . . ?
C85A C84A H84D 111.1 . . ?
H84C C84A H84D 109.1 . . ?
C86A C85A C84A 103.2(7) . . ?
C86A C85A H85C 111.1 . . ?
C84A C85A H85C 111.1 . . ?
C86A C85A H85D 111.1 . . ?
C84A C85A H85D 111.1 . . ?
H85C C85A H85D 109.1 . . ?
O2A C86A C85A 106.0(8) . . ?
O2A C86A K1 49.1(14) . . ?
C85A C86A K1 95.2(14) . . ?
K1 C86A K1 58.5(5) . 2_666 ?
O2A C86A H86C 110.5 . . ?
C85A C86A H86C 110.5 . . ?
K1 C86A H86C 70.3 . . ?
K1 C86A H86C 73.4 2_666 . ?
O2A C86A H86D 110.5 . . ?
C85A C86A H86D 110.5 . . ?
K1 C86A H86D 152.0 . . ?
K1 C86A H86D 93.9 2_666 . ?
H86C C86A H86D 108.7 . . ?
C87 O3 C90 109.0(7) . . ?
O3 C87 C88 107.7(6) . . ?
O3 C87 H87A 110.2 . . ?
C88 C87 H87A 110.2 . . ?
O3 C87 H87B 110.2 . . ?
C88 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
C87 C88 C89 102.7(6) . . ?
C87 C88 H88A 111.2 . . ?
C89 C88 H88A 111.2 . . ?
C87 C88 H88B 111.2 . . ?
C89 C88 H88B 111.2 . . ?
H88A C88 H88B 109.1 . . ?
C90 C89 C88 100.4(7) . . ?
C90 C89 H89A 111.7 . . ?
C88 C89 H89A 111.7 . . ?
C90 C89 H89B 111.7 . . ?
C88 C89 H89B 111.7 . . ?
H89A C89 H89B 109.5 . . ?
O3 C90 C89 104.5(7) . . ?
O3 C90 H90A 110.9 . . ?
C89 C90 H90A 110.9 . . ?
O3 C90 H90B 110.9 . . ?
C89 C90 H90B 110.9 . . ?
H90A C90 H90B 108.9 . . ?
C87A O3A C90A 108.4(3) . . ?
O3A C87A C88A 108.4(4) . . ?
O3A C87A H87C 110.0 . . ?
C88A C87A H87C 110.0 . . ?
O3A C87A H87D 110.0 . . ?
C88A C87A H87D 110.0 . . ?
H87C C87A H87D 108.4 . . ?
C87A C88A C89A 102.8(4) . . ?
C87A C88A H88C 111.2 . . ?
C89A C88A H88C 111.2 . . ?
C87A C88A H88D 111.2 . . ?
C89A C88A H88D 111.2 . . ?
H88C C88A H88D 109.1 . . ?
C90A C89A C88A 100.8(3) . . ?
C90A C89A H89C 111.6 . . ?
C88A C89A H89C 111.6 . . ?
C90A C89A H89D 111.6 . . ?
C88A C89A H89D 111.6 . . ?
H89C C89A H89D 109.4 . . ?
O3A C90A C89A 105.2(4) . . ?
O3A C90A H90C 110.7 . . ?
C89A C90A H90C 110.7 . . ?
O3A C90A H90D 110.7 . . ?
C89A C90A H90D 110.7 . . ?
H90C C90A H90D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.4(3) . . . . ?
Co1 N1 N2 N3 163.13(19) . . . . ?
K1 N1 N2 N3 -136.3(3) . . . . ?
C1 N1 N2 K1 135.8(2) . . . . ?
Co1 N1 N2 K1 -60.6(2) . . . . ?
N1 N2 N3 C2 0.1(3) . . . . ?
K1 N2 N3 C2 -119.2(2) . . . . ?
C27 N4 N5 N6 0.3(3) . . . . ?
Co1 N4 N5 N6 168.9(2) . . . . ?
K1 N4 N5 N6 -134.2(3) . . . . ?
C27 N4 N5 K1 134.5(2) . . . . ?
Co1 N4 N5 K1 -56.9(2) . . . . ?
N4 N5 N6 C28 -0.2(3) . . . . ?
K1 N5 N6 C28 -123.7(2) . . . . ?
C53 N7 N8 N9 -0.2(3) . . . . ?
Co1 N7 N8 N9 153.3(2) . . . . ?
K1 N7 N8 N9 -134.0(2) . . . . ?
C53 N7 N8 K1 133.7(2) . . . . ?
Co1 N7 N8 K1 -72.74(18) . . . . ?
N7 N8 N9 C54 -0.2(3) . . . . ?
K1 N8 N9 C54 -112.4(3) . . . . ?
N2 N1 C1 C2 0.6(3) . . . . ?
Co1 N1 C1 C2 -162.3(2) . . . . ?
K1 N1 C1 C2 63.7(3) . . . . ?
N2 N1 C1 P1 -176.3(2) . . . . ?
Co1 N1 C1 P1 20.9(3) . . . . ?
K1 N1 C1 P1 -113.2(2) . . . . ?
C3 P1 C1 N1 107(2) . . . . ?
C3A P1 C1 N1 105.4(11) . . . . ?
C9 P1 C1 N1 -136.2(3) . . . . ?
C9A P1 C1 N1 -126.5(9) . . . . ?
S1 P1 C1 N1 -13.4(3) . . . . ?
C3 P1 C1 C2 -69(2) . . . . ?
C3A P1 C1 C2 -70.3(11) . . . . ?
C9 P1 C1 C2 48.1(4) . . . . ?
C9A P1 C1 C2 57.8(9) . . . . ?
S1 P1 C1 C2 170.9(3) . . . . ?
N2 N3 C2 C1 0.3(3) . . . . ?
N2 N3 C2 P2 -172.5(2) . . . . ?
N1 C1 C2 N3 -0.5(3) . . . . ?
P1 C1 C2 N3 175.4(3) . . . . ?
N1 C1 C2 P2 171.4(2) . . . . ?
P1 C1 C2 P2 -12.6(5) . . . . ?
C15 P2 C2 N3 100.2(3) . . . . ?
C21 P2 C2 N3 -10.8(3) . . . . ?
S2 P2 C2 N3 -134.7(2) . . . . ?
C15 P2 C2 C1 -70.9(3) . . . . ?
C21 P2 C2 C1 178.1(3) . . . . ?
S2 P2 C2 C1 54.2(3) . . . . ?
C1 P1 C3 C4 -35(5) . . . . ?
C9 P1 C3 C4 -154(4) . . . . ?
S1 P1 C3 C4 84(4) . . . . ?
C1 P1 C3 C8 152(4) . . . . ?
C9 P1 C3 C8 33(5) . . . . ?
S1 P1 C3 C8 -89(5) . . . . ?
C8 C3 C4 C5 -5(7) . . . . ?
P1 C3 C4 C5 -177(3) . . . . ?
C3 C4 C5 C6 4(4) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C5 C6 C7 C8 6(4) . . . . ?
C6 C7 C8 C3 -6(4) . . . . ?
C4 C3 C8 C7 6(7) . . . . ?
P1 C3 C8 C7 178(3) . . . . ?
C1 P1 C3A C4A -20(2) . . . . ?
C9A P1 C3A C4A -144(2) . . . . ?
S1 P1 C3A C4A 97(2) . . . . ?
C1 P1 C3A C8A 167(2) . . . . ?
C9A P1 C3A C8A 43(3) . . . . ?
S1 P1 C3A C8A -75(2) . . . . ?
C8A C3A C4A C5A 0(3) . . . . ?
P1 C3A C4A C5A -172.6(14) . . . . ?
C3A C4A C5A C6A -3(2) . . . . ?
C4A C5A C6A C7A 3.2(17) . . . . ?
C5A C6A C7A C8A 0.1(17) . . . . ?
C6A C7A C8A C3A -3(2) . . . . ?
C4A C3A C8A C7A 3(3) . . . . ?
P1 C3A C8A C7A 175.6(15) . . . . ?
C1 P1 C9 C10 -107.0(7) . . . . ?
C3 P1 C9 C10 11(2) . . . . ?
S1 P1 C9 C10 132.0(6) . . . . ?
C1 P1 C9 C14 76.1(6) . . . . ?
C3 P1 C9 C14 -166.0(19) . . . . ?
S1 P1 C9 C14 -44.9(7) . . . . ?
C14 C9 C10 C11 3.0(10) . . . . ?
P1 C9 C10 C11 -173.7(5) . . . . ?
C9 C10 C11 C12 -3.0(8) . . . . ?
C10 C11 C12 C13 1.2(8) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C9 -0.6(8) . . . . ?
C10 C9 C14 C13 -1.3(10) . . . . ?
P1 C9 C14 C13 175.7(4) . . . . ?
C1 P1 C9A C14A 84(3) . . . . ?
C3A P1 C9A C14A -154(3) . . . . ?
S1 P1 C9A C14A -32(3) . . . . ?
C1 P1 C9A C10A -96(3) . . . . ?
C3A P1 C9A C10A 26(4) . . . . ?
S1 P1 C9A C10A 148(3) . . . . ?
C14A C9A C10A C11A -2(5) . . . . ?
P1 C9A C10A C11A 179(2) . . . . ?
C9A C10A C11A C12A 0(4) . . . . ?
C10A C11A C12A C13A 2(4) . . . . ?
C11A C12A C13A C14A -2(4) . . . . ?
C12A C13A C14A C9A 1(4) . . . . ?
C10A C9A C14A C13A 1(5) . . . . ?
P1 C9A C14A C13A -179(2) . . . . ?
C2 P2 C15 C16 -23.2(15) . . . . ?
C21 P2 C15 C16 87.2(15) . . . . ?
S2 P2 C15 C16 -147.8(15) . . . . ?
C2 P2 C15 C20 151.9(16) . . . . ?
C21 P2 C15 C20 -97.8(16) . . . . ?
S2 P2 C15 C20 27.2(16) . . . . ?
C2 P2 C15 C20A 155.3(12) . . . . ?
C21 P2 C15 C20A -94.3(12) . . . . ?
S2 P2 C15 C20A 30.7(12) . . . . ?
C2 P2 C15 C16A -29.3(10) . . . . ?
C21 P2 C15 C16A 81.1(9) . . . . ?
S2 P2 C15 C16A -153.9(9) . . . . ?
C20 C15 C16 C17 8(3) . . . . ?
P2 C15 C16 C17 -177.3(13) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C15 6(3) . . . . ?
C16 C15 C20 C19 -9(4) . . . . ?
P2 C15 C20 C19 175.6(18) . . . . ?
C20A C15 C16A C17A -5(2) . . . . ?
P2 C15 C16A C17A 179.5(10) . . . . ?
C15 C16A C17A C18A 2.6(19) . . . . ?
C16A C17A C18A C19A 0.1(18) . . . . ?
C17A C18A C19A C20A -0.5(19) . . . . ?
C18A C19A C20A C15 -2(2) . . . . ?
C16A C15 C20A C19A 5(2) . . . . ?
P2 C15 C20A C19A 179.9(11) . . . . ?
C2 P2 C21 C22 -106.6(14) . . . . ?
C15 P2 C21 C22 145.4(14) . . . . ?
S2 P2 C21 C22 18.7(14) . . . . ?
C2 P2 C21 C26 80.6(13) . . . . ?
C15 P2 C21 C26 -27.4(13) . . . . ?
S2 P2 C21 C26 -154.1(13) . . . . ?
C2 P2 C21 C22A -101(2) . . . . ?
C15 P2 C21 C22A 151(2) . . . . ?
S2 P2 C21 C22A 24(2) . . . . ?
C2 P2 C21 C26A 71(2) . . . . ?
C15 P2 C21 C26A -37(2) . . . . ?
S2 P2 C21 C26A -164.1(19) . . . . ?
C26 C21 C22 C23 -5(3) . . . . ?
P2 C21 C22 C23 -178.1(13) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C22 C21 C26 C25 6(3) . . . . ?
P2 C21 C26 C25 179.0(11) . . . . ?
C24 C25 C26 C21 -3(2) . . . . ?
C26A C21 C22A C23A 8(5) . . . . ?
P2 C21 C22A C23A 180(2) . . . . ?
C21 C22A C23A C24A 0(4) . . . . ?
C22A C23A C24A C25A -6(4) . . . . ?
C23A C24A C25A C26A 3(4) . . . . ?
C24A C25A C26A C21 6(4) . . . . ?
C22A C21 C26A C25A -11(4) . . . . ?
P2 C21 C26A C25A 177(2) . . . . ?
N5 N4 C27 C28 -0.2(3) . . . . ?
Co1 N4 C27 C28 -167.9(2) . . . . ?
K1 N4 C27 C28 55.6(4) . . . . ?
N5 N4 C27 P3 179.5(2) . . . . ?
Co1 N4 C27 P3 11.8(4) . . . . ?
K1 N4 C27 P3 -124.8(2) . . . . ?
C29 P3 C27 N4 112.2(5) . . . . ?
C35A P3 C27 N4 -135.3(11) . . . . ?
C35 P3 C27 N4 -128.1(4) . . . . ?
C29A P3 C27 N4 107.5(18) . . . . ?
S3 P3 C27 N4 -9.0(3) . . . . ?
C29 P3 C27 C28 -68.3(6) . . . . ?
C35A P3 C27 C28 44.2(11) . . . . ?
C35 P3 C27 C28 51.4(5) . . . . ?
C29A P3 C27 C28 -72.9(18) . . . . ?
S3 P3 C27 C28 170.5(3) . . . . ?
N5 N6 C28 C27 0.1(4) . . . . ?
N5 N6 C28 P4 -175.7(2) . . . . ?
N4 C27 C28 N6 0.1(3) . . . . ?
P3 C27 C28 N6 -179.5(3) . . . . ?
N4 C27 C28 P4 175.0(3) . . . . ?
P3 C27 C28 P4 -4.6(6) . . . . ?
C41 P4 C28 N6 103.1(13) . . . . ?
C47A P4 C28 N6 -12.0(11) . . . . ?
C47 P4 C28 N6 -7.5(4) . . . . ?
C41A P4 C28 N6 100.2(7) . . . . ?
S4 P4 C28 N6 -133.1(2) . . . . ?
C41 P4 C28 C27 -71.3(13) . . . . ?
C47A P4 C28 C27 173.5(11) . . . . ?
C47 P4 C28 C27 178.0(4) . . . . ?
C41A P4 C28 C27 -74.2(7) . . . . ?
S4 P4 C28 C27 52.4(4) . . . . ?
C27 P3 C29 C30 -34.1(11) . . . . ?
C35 P3 C29 C30 -153.1(10) . . . . ?
S3 P3 C29 C30 85.5(9) . . . . ?
C27 P3 C29 C34 152.2(9) . . . . ?
C35 P3 C29 C34 33.3(13) . . . . ?
S3 P3 C29 C34 -88.2(10) . . . . ?
C34 C29 C30 C31 -1.7(15) . . . . ?
P3 C29 C30 C31 -175.4(6) . . . . ?
C29 C30 C31 C32 0.2(11) . . . . ?
C30 C31 C32 C33 0.7(10) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C30 C29 C34 C33 2.3(15) . . . . ?
P3 C29 C34 C33 175.8(7) . . . . ?
C32 C33 C34 C29 -1.5(11) . . . . ?
C27 P3 C29A C30A -19(4) . . . . ?
C35A P3 C29A C30A -138(4) . . . . ?
S3 P3 C29A C30A 96(4) . . . . ?
C27 P3 C29A C34A 174(3) . . . . ?
C35A P3 C29A C34A 56(5) . . . . ?
S3 P3 C29A C34A -70(4) . . . . ?
C34A C29A C30A C31A -4(6) . . . . ?
P3 C29A C30A C31A -172(3) . . . . ?
C29A C30A C31A C32A 0(5) . . . . ?
C30A C31A C32A C33A 0(4) . . . . ?
C31A C32A C33A C34A 4(4) . . . . ?
C32A C33A C34A C29A -10(4) . . . . ?
C30A C29A C34A C33A 9(5) . . . . ?
P3 C29A C34A C33A 177(2) . . . . ?
C27 P3 C35 C36 -94.6(15) . . . . ?
C29 P3 C35 C36 25.9(18) . . . . ?
S3 P3 C35 C36 147.7(13) . . . . ?
C27 P3 C35 C40 86.7(14) . . . . ?
C29 P3 C35 C40 -152.8(13) . . . . ?
S3 P3 C35 C40 -31.0(16) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
P3 C35 C36 C37 -178.1(10) . . . . ?
C35 C36 C37 C38 0.1(14) . . . . ?
C36 C37 C38 C39 -2.7(11) . . . . ?
C37 C38 C39 C40 4.5(11) . . . . ?
C38 C39 C40 C35 -3.8(15) . . . . ?
C36 C35 C40 C39 1(2) . . . . ?
P3 C35 C40 C39 179.9(9) . . . . ?
C27 P3 C35A C36A -107(4) . . . . ?
C29A P3 C35A C36A 7(5) . . . . ?
S3 P3 C35A C36A 131(3) . . . . ?
C27 P3 C35A C40A 70(4) . . . . ?
C29A P3 C35A C40A -176(3) . . . . ?
S3 P3 C35A C40A -53(4) . . . . ?
C40A C35A C36A C37A 11(7) . . . . ?
P3 C35A C36A C37A -173(3) . . . . ?
C35A C36A C37A C38A -5(4) . . . . ?
C36A C37A C38A C39A 2(3) . . . . ?
C37A C38A C39A C40A -3(4) . . . . ?
C36A C35A C40A C39A -11(6) . . . . ?
P3 C35A C40A C39A 172(2) . . . . ?
C38A C39A C40A C35A 7(4) . . . . ?
C28 P4 C41 C42 160(2) . . . . ?
C47 P4 C41 C42 -90(2) . . . . ?
S4 P4 C41 C42 33(3) . . . . ?
C28 P4 C41 C46 -27(3) . . . . ?
C47 P4 C41 C46 84(2) . . . . ?
S4 P4 C41 C46 -153(2) . . . . ?
C46 C41 C42 C43 2(3) . . . . ?
P4 C41 C42 C43 176(2) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C42 C43 C44 C45 -6(3) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C42 C41 C46 C45 -5(4) . . . . ?
P4 C41 C46 C45 -179(2) . . . . ?
C44 C45 C46 C41 2(3) . . . . ?
C28 P4 C41A C42A 153.7(10) . . . . ?
C47A P4 C41A C42A -94(2) . . . . ?
S4 P4 C41A C42A 28.1(13) . . . . ?
C28 P4 C41A C46A -26.4(13) . . . . ?
C47A P4 C41A C46A 86(2) . . . . ?
S4 P4 C41A C46A -152.0(10) . . . . ?
C46A C41A C42A C43A -2.4(16) . . . . ?
P4 C41A C42A C43A 177.5(10) . . . . ?
C41A C42A C43A C44A 1.0(13) . . . . ?
C42A C43A C44A C45A 0.8(11) . . . . ?
C43A C44A C45A C46A -1.0(13) . . . . ?
C44A C45A C46A C41A -0.5(16) . . . . ?
C42A C41A C46A C45A 2.2(18) . . . . ?
P4 C41A C46A C45A -177.8(12) . . . . ?
C28 P4 C47 C52 67.0(9) . . . . ?
C41 P4 C47 C52 -46.9(11) . . . . ?
S4 P4 C47 C52 -167.0(7) . . . . ?
C28 P4 C47 C48 -115.8(10) . . . . ?
C41 P4 C47 C48 130.3(11) . . . . ?
S4 P4 C47 C48 10.2(11) . . . . ?
C52 C47 C48 C49 0.3(13) . . . . ?
P4 C47 C48 C49 -177.0(6) . . . . ?
C47 C48 C49 C50 -0.1(10) . . . . ?
C48 C49 C50 C51 -0.2(10) . . . . ?
C49 C50 C51 C52 0.3(9) . . . . ?
C50 C51 C52 C47 -0.1(9) . . . . ?
C48 C47 C52 C51 -0.2(13) . . . . ?
P4 C47 C52 C51 177.0(6) . . . . ?
C28 P4 C47A C48A -89(5) . . . . ?
C41A P4 C47A C48A 163(4) . . . . ?
S4 P4 C47A C48A 36(6) . . . . ?
C28 P4 C47A C52A 80(5) . . . . ?
C41A P4 C47A C52A -28(5) . . . . ?
S4 P4 C47A C52A -155(4) . . . . ?
C52A C47A C48A C49A 10(7) . . . . ?
P4 C47A C48A C49A 179(3) . . . . ?
C47A C48A C49A C50A 1(5) . . . . ?
C48A C49A C50A C51A -14(5) . . . . ?
C49A C50A C51A C52A 16(5) . . . . ?
C48A C47A C52A C51A -8(7) . . . . ?
P4 C47A C52A C51A -177(3) . . . . ?
C50A C51A C52A C47A -5(5) . . . . ?
N8 N7 C53 C54 0.6(3) . . . . ?
Co1 N7 C53 C54 -152.1(2) . . . . ?
K1 N7 C53 C54 68.4(3) . . . . ?
N8 N7 C53 P5 -177.59(19) . . . . ?
Co1 N7 C53 P5 29.8(3) . . . . ?
K1 N7 C53 P5 -109.8(3) . . . . ?
C61 P5 C53 N7 -140.6(12) . . . . ?
C55 P5 C53 N7 96.0(2) . . . . ?
C61A P5 C53 N7 -144.6(2) . . . . ?
S5 P5 C53 N7 -25.3(2) . . . . ?
C61 P5 C53 C54 42.0(12) . . . . ?
C55 P5 C53 C54 -81.4(4) . . . . ?
C61A P5 C53 C54 38.0(4) . . . . ?
S5 P5 C53 C54 157.3(3) . . . . ?
N8 N9 C54 C53 0.5(3) . . . . ?
N8 N9 C54 P6 -171.1(2) . . . . ?
N7 C53 C54 N9 -0.7(3) . . . . ?
P5 C53 C54 N9 176.9(3) . . . . ?
N7 C53 C54 P6 168.8(3) . . . . ?
P5 C53 C54 P6 -13.6(6) . . . . ?
C73 P6 C54 N9 -19.5(3) . . . . ?
C67 P6 C54 N9 92.7(3) . . . . ?
S6 P6 C54 N9 -142.7(2) . . . . ?
C73 P6 C54 C53 171.9(3) . . . . ?
C67 P6 C54 C53 -75.9(3) . . . . ?
S6 P6 C54 C53 48.7(4) . . . . ?
C53 P5 C55 C56 -123.6(13) . . . . ?
C61 P5 C55 C56 106.0(18) . . . . ?
S5 P5 C55 C56 -4.2(13) . . . . ?
C53 P5 C55 C60 61.9(11) . . . . ?
C61 P5 C55 C60 -68.5(16) . . . . ?
S5 P5 C55 C60 -178.7(11) . . . . ?
C53 P5 C55 C56A -118.7(15) . . . . ?
C61A P5 C55 C56A 125.3(15) . . . . ?
S5 P5 C55 C56A 0.7(15) . . . . ?
C53 P5 C55 C60A 46.4(11) . . . . ?
C61A P5 C55 C60A -69.6(11) . . . . ?
S5 P5 C55 C60A 165.8(11) . . . . ?
C60 C55 C56 C57 -8(3) . . . . ?
P5 C55 C56 C57 177.1(13) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C56 C57 C58 C59 6(3) . . . . ?
C57 C58 C59 C60 -5(2) . . . . ?
C56 C55 C60 C59 9(2) . . . . ?
P5 C55 C60 C59 -176.8(7) . . . . ?
C58 C59 C60 C55 -2.1(18) . . . . ?
C60A C55 C56A C57A 9(3) . . . . ?
P5 C55 C56A C57A 174.8(13) . . . . ?
C55 C56A C57A C58A 1(3) . . . . ?
C56A C57A C58A C59A -8(3) . . . . ?
C57A C58A C59A C60A 5(2) . . . . ?
C58A C59A C60A C55 6(2) . . . . ?
C56A C55 C60A C59A -12(2) . . . . ?
P5 C55 C60A C59A -178.5(9) . . . . ?
C53 P5 C61 C62 -137(2) . . . . ?
C55 P5 C61 C62 -14(3) . . . . ?
S5 P5 C61 C62 104(3) . . . . ?
C53 P5 C61 C66 46(4) . . . . ?
C55 P5 C61 C66 169(4) . . . . ?
S5 P5 C61 C66 -73(4) . . . . ?
C66 C61 C62 C63 -6(6) . . . . ?
P5 C61 C62 C63 177(2) . . . . ?
C61 C62 C63 C64 -3(5) . . . . ?
C62 C63 C64 C65 3(6) . . . . ?
C63 C64 C65 C66 6(7) . . . . ?
C62 C61 C66 C65 15(8) . . . . ?
P5 C61 C66 C65 -169(4) . . . . ?
C64 C65 C66 C61 -14(8) . . . . ?
C53 P5 C61A C66A 65.9(5) . . . . ?
C55 P5 C61A C66A -177.8(4) . . . . ?
S5 P5 C61A C66A -52.4(5) . . . . ?
C53 P5 C61A C62A -117.6(4) . . . . ?
C55 P5 C61A C62A -1.2(4) . . . . ?
S5 P5 C61A C62A 124.2(4) . . . . ?
C66A C61A C62A C63A 1.4(7) . . . . ?
P5 C61A C62A C63A -175.1(4) . . . . ?
C61A C62A C63A C64A -0.6(7) . . . . ?
C62A C63A C64A C65A -0.4(7) . . . . ?
C63A C64A C65A C66A 0.5(8) . . . . ?
C62A C61A C66A C65A -1.2(9) . . . . ?
P5 C61A C66A C65A 175.5(5) . . . . ?
C64A C65A C66A C61A 0.3(10) . . . . ?
C54 P6 C67 C72 -25.5(3) . . . . ?
C73 P6 C67 C72 84.1(3) . . . . ?
S6 P6 C67 C72 -153.4(3) . . . . ?
C54 P6 C67 C68 153.8(3) . . . . ?
C73 P6 C67 C68 -96.6(3) . . . . ?
S6 P6 C67 C68 25.9(3) . . . . ?
C72 C67 C68 C69 0.3(5) . . . . ?
P6 C67 C68 C69 -179.0(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C68 C69 C70 C71 0.3(6) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C71 C72 C67 0.8(6) . . . . ?
C68 C67 C72 C71 -0.6(5) . . . . ?
P6 C67 C72 C71 178.7(3) . . . . ?
C54 P6 C73 C78 88.4(12) . . . . ?
C67 P6 C73 C78 -20.8(13) . . . . ?
S6 P6 C73 C78 -144.2(12) . . . . ?
C54 P6 C73 C74 -97.6(11) . . . . ?
C67 P6 C73 C74 153.2(10) . . . . ?
S6 P6 C73 C74 29.8(11) . . . . ?
C54 P6 C73 C78A 81.5(13) . . . . ?
C67 P6 C73 C78A -27.6(13) . . . . ?
S6 P6 C73 C78A -151.1(13) . . . . ?
C54 P6 C73 C74A -100.9(13) . . . . ?
C67 P6 C73 C74A 150.0(13) . . . . ?
S6 P6 C73 C74A 26.6(13) . . . . ?
C78 C73 C74 C75 -1(2) . . . . ?
P6 C73 C74 C75 -175.8(12) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C77 2(2) . . . . ?
C75 C76 C77 C78 1(2) . . . . ?
C74 C73 C78 C77 4(2) . . . . ?
P6 C73 C78 C77 177.7(11) . . . . ?
C76 C77 C78 C73 -4(3) . . . . ?
C78A C73 C74A C75A 0(3) . . . . ?
P6 C73 C74A C75A -178.1(12) . . . . ?
C73 C74A C75A C76A 4(3) . . . . ?
C74A C75A C76A C77A -2(2) . . . . ?
C75A C76A C77A C78A -4(2) . . . . ?
C74A C73 C78A C77A -5(3) . . . . ?
P6 C73 C78A C77A 172.5(16) . . . . ?
C76A C77A C78A C73 7(3) . . . . ?
C82 O1 C79 C80 39.4(5) . . . . ?
K1 O1 C79 C80 -118.3(3) . . . . ?
K1 O1 C79 C80 176.7(3) 2_666 . . . ?
C82 O1 C79 K1 157.7(3) . . . . ?
K1 O1 C79 K1 -65.0(3) 2_666 . . . ?
O1 C79 C80 C81 -21.3(5) . . . . ?
K1 C79 C80 C81 -81.0(4) . . . . ?
C79 C80 C81 C82 -4.4(5) . . . . ?
C79 O1 C82 C81 -42.7(5) . . . . ?
K1 O1 C82 C81 91.5(5) . . . . ?
K1 O1 C82 C81 161.9(3) 2_666 . . . ?
C80 C81 C82 O1 28.6(5) . . . . ?
C86 O2 C83 C84 32.1(8) . . . . ?
K1 O2 C83 C84 -88.6(6) . . . . ?
K1 O2 C83 C84 -173.8(6) 2_666 . . . ?
O2 C83 C84 C85 -7.9(9) . . . . ?
C83 C84 C85 C86 -17.4(8) . . . . ?
C83 O2 C86 C85 -43.3(6) . . . . ?
K1 O2 C86 C85 79.6(5) . . . . ?
K1 O2 C86 C85 163.2(5) 2_666 . . . ?
C83 O2 C86 K1 -122.9(6) . . . . ?
K1 O2 C86 K1 83.6(5) 2_666 . . . ?
C84 C85 C86 O2 36.9(6) . . . . ?
C84 C85 C86 K1 83.2(5) . . . . ?
C86A O2A C83A C84A 23(3) . . . . ?
K1 O2A C83A C84A -93(2) . . . . ?
K1 O2A C83A C84A 176(3) 2_666 . . . ?
C86A O2A C83A K1 116(2) . . . . ?
K1 O2A C83A K1 -91(3) 2_666 . . . ?
O2A C83A C84A C85A -3(3) . . . . ?
K1 C83A C84A C85A -53(2) . . . . ?
C83A C84A C85A C86A -17(3) . . . . ?
C83A O2A C86A C85A -34(2) . . . . ?
K1 O2A C86A C85A 82.9(18) . . . . ?
K1 O2A C86A C85A 163.3(19) 2_666 . . . ?
C83A O2A C86A K1 -117(2) . . . . ?
K1 O2A C86A K1 80.4(13) 2_666 . . . ?
C83A O2A C86A K1 163(3) . . . 2_666 ?
K1 O2A C86A K1 -80.4(13) . . . 2_666 ?
C84A C85A C86A O2A 31(2) . . . . ?
C84A C85A C86A K1 79.9(19) . . . . ?
C84A C85A C86A K1 58(4) . . . 2_666 ?
C90 O3 C87 C88 -4(3) . . . . ?
O3 C87 C88 C89 -20(3) . . . . ?
C87 C88 C89 C90 35(2) . . . . ?
C87 O3 C90 C89 28(2) . . . . ?
C88 C89 C90 O3 -38.9(18) . . . . ?
C90A O3A C87A C88A -3.8(6) . . . . ?
O3A C87A C88A C89A -19.7(6) . . . . ?
C87A C88A C89A C90A 33.8(5) . . . . ?
C87A O3A C90A C89A 26.3(5) . . . . ?
C88A C89A C90A O3A -37.2(5) . . . . ?

_refine_diff_density_max         2.291
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.090

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/THF'
