# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2014422'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2017-08-24T13:49:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C12 H22 Co N O3 P'
_chemical_formula_sum            'C12 H22 Co N O3 P'
_chemical_formula_weight         318.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_Int_Tables_number      205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   14.6369(9)
_cell_length_b                   14.6369(9)
_cell_length_c                   14.6369(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3135.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    103929
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      28.33
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       shard
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1335.9

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   multi-scan
_exptl_transmission_factor_max   0.946
_exptl_transmission_factor_min   0.878
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Bruker APEXII CCD area-detector'
_diffrn_measurement_device       'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_number            2470
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             1306
_reflns_number_gt                589
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1306
_refine_ls_number_parameters     139
_refine_ls_number_restraints     95
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8944(14) 0.2492(14) 0.1698(17) 0.090(3) Uani 0.3333 1 d D U P A -1
H1 H 0.9446 0.2588 0.2152 0.108 Uiso 0.3333 1 calc DR U P A -1
C2 C 0.9448(15) 0.1974(17) 0.0993(14) 0.102(4) Uani 0.3333 1 d D U P A -1
H2A H 1.0003 0.2308 0.0825 0.154 Uiso 0.3333 1 calc R U P A -1
H2B H 0.9061 0.1898 0.0452 0.154 Uiso 0.3333 1 calc R U P A -1
H2C H 0.9614 0.1372 0.1235 0.154 Uiso 0.3333 1 calc R U P A -1
C3 C 0.8300(12) 0.1965(11) 0.2265(13) 0.124(7) Uani 0.3333 1 d D U P A -1
H3A H 0.8614 0.1435 0.2525 0.185 Uiso 0.3333 1 calc R U P A -1
H3B H 0.7788 0.1758 0.1886 0.185 Uiso 0.3333 1 calc R U P A -1
H3C H 0.8069 0.2353 0.2759 0.185 Uiso 0.3333 1 calc R U P A -1
P1 P 0.8595(10) 0.3732(7) 0.1490(10) 0.047(3) Uani 0.3333 1 d D . P . .
C4 C 0.7445(13) 0.3525(11) 0.0900(17) 0.090(3) Uani 0.3333 1 d D U P A -1
H4 H 0.7137 0.3091 0.1329 0.108 Uiso 0.3333 1 calc R U P A -1
C5 C 0.7435(13) 0.3009(13) 0.0028(12) 0.102(4) Uani 0.3333 1 d D U P A -1
H5A H 0.6809 0.2814 -0.0109 0.154 Uiso 0.3333 1 calc R U P A -1
H5B H 0.783 0.2471 0.0081 0.154 Uiso 0.3333 1 calc DR U P A -1
H5C H 0.7659 0.3402 -0.0466 0.154 Uiso 0.3333 1 calc R U P A -1
C6 C 0.6833(18) 0.4331(18) 0.0933(19) 0.151(11) Uani 0.3333 1 d D U P A -1
H6A H 0.6196 0.413 0.0891 0.226 Uiso 0.3333 1 calc R U P A -1
H6B H 0.6973 0.4738 0.0419 0.226 Uiso 0.3333 1 calc R U P A -1
H6C H 0.6927 0.4659 0.1509 0.226 Uiso 0.3333 1 calc R U P A -1
N1 N 0.8232(14) 0.4158(12) 0.2327(11) 0.090(3) Uani 0.3333 1 d D . P A -1
H1A H 0.7697 0.3956 0.2515 0.108 Uiso 0.3333 1 calc R U P A -1
C9 C 0.8629(16) 0.4838(14) 0.2855(12) 0.102(4) Uani 0.3333 1 d D U P A -1
H9 H 0.9131 0.5112 0.2481 0.123 Uiso 0.3333 1 calc R U P A -1
C10 C 0.907(2) 0.445(2) 0.3717(17) 0.184(14) Uani 0.3333 1 d D U P A -1
H10A H 0.8591 0.4266 0.4147 0.276 Uiso 0.3333 1 calc R U P A -1
H10B H 0.9453 0.4924 0.4001 0.276 Uiso 0.3333 1 calc R U P A -1
H10C H 0.9446 0.3924 0.3558 0.276 Uiso 0.3333 1 calc R U P A -1
C11 C 0.7952(16) 0.5545(17) 0.299(2) 0.165(11) Uani 0.3333 1 d D U P A -1
H11A H 0.7548 0.5569 0.2454 0.247 Uiso 0.3333 1 calc R U P A -1
H11B H 0.8257 0.6135 0.3063 0.247 Uiso 0.3333 1 calc R U P A -1
H11C H 0.759 0.5408 0.3534 0.247 Uiso 0.3333 1 calc R U P A -1
C7 C 0.9169(16) 0.3905(16) -0.0494(13) 0.053(6) Uani 0.3333 1 d D U P . 1
O1 O 0.8995(10) 0.3537(11) -0.1178(10) 0.075(4) Uani 0.3333 1 d D . P . 1
C8 C 1.042(2) 0.444(3) 0.128(3) 0.065(14) Uani 0.3333 1 d D U P . 1
O2 O 1.0997(15) 0.4422(15) 0.1804(18) 0.097(10) Uani 0.3333 1 d D . P . 1
Co1 Co 0.94728(3) 0.44728(3) 0.05272(3) 0.0516(4) Uani 1 3 d DS T P . .
C12 C 0.8615(18) 0.5293(16) 0.0309(19) 0.052(6) Uani 0.3333 1 d D U P . 1
O3 O 0.8103(14) 0.5875(14) 0.0159(11) 0.069(5) Uani 0.3333 1 d D . P . 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C3 1.474(12) . ?
C1 C2 1.478(12) . ?
C1 P1 1.909(15) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
P1 P1 0.40(2) 8_645 ?
P1 P1 0.40(2) 11_556 ?
P1 N1 1.47(2) . ?
P1 C4 1.916(15) . ?
P1 Co1 2.194(3) . ?
C4 C6 1.482(12) . ?
C4 C5 1.483(12) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
N1 C9 1.388(17) . ?
N1 H1A 0.88 . ?
C9 C11 1.445(19) . ?
C9 C10 1.524(18) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C7 C8 0.49(5) 11_556 ?
C7 C12 0.92(5) 8_645 ?
C7 O1 1.165(13) . ?
C7 O2 1.33(3) 11_556 ?
C7 O3 1.63(3) 8_645 ?
C7 Co1 1.768(12) . ?
O1 O2 0.84(2) 11_556 ?
O1 C8 1.32(3) 11_556 ?
O1 O3 1.46(3) 8_645 ?
O1 C12 1.65(3) 8_645 ?
C8 C12 0.44(6) 11_556 ?
C8 C7 0.49(5) 8_645 ?
C8 O2 1.152(13) . ?
C8 O3 1.27(3) 11_556 ?
C8 O1 1.32(3) 8_645 ?
C8 Co1 1.762(13) . ?
O2 O3 0.65(3) 11_556 ?
O2 O1 0.84(2) 8_645 ?
O2 C12 1.26(2) 11_556 ?
O2 C7 1.33(3) 8_645 ?
Co1 C8 1.762(13) 11_556 ?
Co1 C8 1.762(13) 8_645 ?
Co1 C12 1.766(13) 8_645 ?
Co1 C12 1.766(13) 11_556 ?
Co1 C12 1.766(13) . ?
Co1 C7 1.767(12) 8_645 ?
Co1 C7 1.767(12) 11_556 ?
Co1 P1 2.194(3) 11_556 ?
Co1 P1 2.194(3) 8_645 ?
C12 C8 0.44(6) 8_645 ?
C12 C7 0.92(5) 11_556 ?
C12 O3 1.156(13) . ?
C12 O2 1.26(2) 8_645 ?
C12 O1 1.65(3) 11_556 ?
O3 O2 0.65(3) 8_645 ?
O3 C8 1.27(3) 8_645 ?
O3 O1 1.46(3) 11_556 ?
O3 C7 1.63(3) 11_556 ?

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
C3 C1 C2 116.3(16) . . ?
C3 C1 P1 114.6(10) . . ?
C2 C1 P1 120.7(13) . . ?
C3 C1 H1 99.7 . . ?
C2 C1 H1 99.7 . . ?
P1 C1 H1 99.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 P1 P1 60.004(13) 8_645 11_556 ?
P1 P1 N1 140(4) 8_645 . ?
P1 P1 N1 141(4) 11_556 . ?
P1 P1 C1 75(4) 8_645 . ?
N1 P1 C1 111.5(11) . . ?
P1 P1 C4 100(4) 11_556 . ?
N1 P1 C4 97.1(11) . . ?
C1 P1 C4 99.0(9) . . ?
P1 P1 Co1 84.8(3) 8_645 . ?
P1 P1 Co1 84.8(3) 11_556 . ?
N1 P1 Co1 122.4(9) . . ?
C1 P1 Co1 114.6(6) . . ?
C4 P1 Co1 107.6(11) . . ?
C6 C4 C5 115.2(16) . . ?
C6 C4 P1 113.0(11) . . ?
C5 C4 P1 118.5(12) . . ?
C6 C4 H4 102.3 . . ?
C5 C4 H4 102.3 . . ?
P1 C4 H4 102.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N1 P1 128.0(16) . . ?
C9 N1 H1A 116 . . ?
P1 N1 H1A 116 . . ?
N1 C9 C11 108(2) . . ?
N1 C9 C10 112(2) . . ?
C11 C9 C10 116(2) . . ?
N1 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 O1 98(3) 11_556 . ?
C12 C7 O1 104.1(19) 8_645 . ?
C8 C7 O2 59(3) 11_556 11_556 ?
C12 C7 O2 65.6(19) 8_645 11_556 ?
O1 C7 O3 60.3(13) . 8_645 ?
C8 C7 Co1 81(2) 11_556 . ?
C12 C7 Co1 74.8(13) 8_645 . ?
O1 C7 Co1 178(2) . . ?
O2 C7 Co1 140(2) 11_556 . ?
O3 C7 Co1 118.4(15) 8_645 . ?
O2 O1 C7 80.9(18) 11_556 . ?
O2 O1 C8 59.4(16) 11_556 11_556 ?
C7 O1 O3 75.8(16) . 8_645 ?
C8 O1 O3 54.1(16) 11_556 8_645 ?
C12 C8 C7 166(4) 11_556 8_645 ?
C12 C8 O2 95(4) 11_556 . ?
C7 C8 O2 99(4) 8_645 . ?
C12 C8 O3 65(3) 11_556 11_556 ?
C7 C8 O3 129(3) 8_645 11_556 ?
C12 C8 O1 133(3) 11_556 8_645 ?
C7 C8 O1 61(3) 8_645 8_645 ?
O3 C8 O1 68.4(12) 11_556 8_645 ?
C12 C8 Co1 83(3) 11_556 . ?
C7 C8 Co1 83(2) 8_645 . ?
O2 C8 Co1 176(4) . . ?
O3 C8 Co1 148(3) 11_556 . ?
O1 C8 Co1 143(3) 8_645 . ?
O3 O2 O1 155(6) 11_556 8_645 ?
O3 O2 C8 85(3) 11_556 . ?
O1 O2 C8 82(3) 8_645 . ?
O3 O2 C12 65(2) 11_556 11_556 ?
O1 O2 C12 102(2) 8_645 11_556 ?
O3 O2 C7 106(2) 11_556 8_645 ?
O1 O2 C7 60.2(17) 8_645 8_645 ?
C8 Co1 C8 119.4(5) 11_556 . ?
C8 Co1 C8 119.4(5) 11_556 8_645 ?
C8 Co1 C8 119.4(5) . 8_645 ?
C8 Co1 C12 105.3(18) . 8_645 ?
C8 Co1 C12 133.3(18) 8_645 8_645 ?
C8 Co1 C12 133.3(18) 11_556 11_556 ?
C8 Co1 C12 105.3(18) 8_645 11_556 ?
C12 Co1 C12 119.3(3) 8_645 11_556 ?
C8 Co1 C12 105.3(18) 11_556 . ?
C8 Co1 C12 133.3(18) . . ?
C12 Co1 C12 119.3(3) 8_645 . ?
C12 Co1 C12 119.3(3) 11_556 . ?
C8 Co1 C7 103.4(15) 11_556 8_645 ?
C8 Co1 C7 135.3(15) 8_645 8_645 ?
C12 Co1 C7 89.3(15) 8_645 8_645 ?
C12 Co1 C7 149.0(15) . 8_645 ?
C8 Co1 C7 135.3(15) 11_556 11_556 ?
C8 Co1 C7 103.4(15) . 11_556 ?
C12 Co1 C7 149.0(15) 8_645 11_556 ?
C12 Co1 C7 89.3(15) 11_556 11_556 ?
C7 Co1 C7 119.5(2) 8_645 11_556 ?
C8 Co1 C7 135.3(15) . . ?
C8 Co1 C7 103.4(15) 8_645 . ?
C12 Co1 C7 149.0(16) 11_556 . ?
C12 Co1 C7 89.3(15) . . ?
C7 Co1 C7 119.5(2) 8_645 . ?
C7 Co1 C7 119.5(2) 11_556 . ?
C8 Co1 P1 100.5(18) 11_556 . ?
C8 Co1 P1 92.7(18) . . ?
C8 Co1 P1 90.4(18) 8_645 . ?
C12 Co1 P1 101.0(11) 8_645 . ?
C12 Co1 P1 91.8(12) 11_556 . ?
C12 Co1 P1 92.1(11) . . ?
C7 Co1 P1 94.0(10) 8_645 . ?
C7 Co1 P1 88.9(9) 11_556 . ?
C7 Co1 P1 99.4(9) . . ?
C8 Co1 P1 92.7(18) 11_556 11_556 ?
C8 Co1 P1 90.4(18) . 11_556 ?
C8 Co1 P1 100.5(18) 8_645 11_556 ?
C12 Co1 P1 91.8(12) 8_645 11_556 ?
C12 Co1 P1 92.1(11) 11_556 11_556 ?
C12 Co1 P1 101.0(11) . 11_556 ?
C7 Co1 P1 88.9(9) 8_645 11_556 ?
C7 Co1 P1 99.4(9) 11_556 11_556 ?
C7 Co1 P1 94.0(10) . 11_556 ?
C8 Co1 P1 90.4(18) 11_556 8_645 ?
C8 Co1 P1 100.5(18) . 8_645 ?
C8 Co1 P1 92.7(18) 8_645 8_645 ?
C12 Co1 P1 92.1(11) 8_645 8_645 ?
C12 Co1 P1 101.0(11) 11_556 8_645 ?
C12 Co1 P1 91.8(12) . 8_645 ?
C7 Co1 P1 99.4(9) 8_645 8_645 ?
C7 Co1 P1 94.0(10) 11_556 8_645 ?
C7 Co1 P1 88.9(9) . 8_645 ?
C8 C12 O3 95(3) 8_645 . ?
C7 C12 O3 103(2) 11_556 . ?
C8 C12 O2 65(3) 8_645 8_645 ?
C7 C12 O2 73(2) 11_556 8_645 ?
C8 C12 Co1 82(3) 8_645 . ?
C7 C12 Co1 75.0(13) 11_556 . ?
O3 C12 Co1 175(3) . . ?
O2 C12 Co1 148(2) 8_645 . ?
O1 C12 Co1 118.0(16) 11_556 . ?
O2 O3 C12 84(3) 8_645 . ?
O2 O3 C8 64(2) 8_645 8_645 ?
C12 O3 O1 77.4(19) . 11_556 ?
C8 O3 O1 57.5(18) 8_645 11_556 ?
O2 O3 C7 52(2) 8_645 11_556 ?


# END of CIF
_chemical_name_systematic        '[Co(CO)3(iPr2PNHiPr)]2'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2014424'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2018-03-06T14:58:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C90 H108 Co6 N6 P6 Se8'
_chemical_formula_sum            'C90 H108 Co6 N6 P6 Se8'
_chemical_formula_weight         2444.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.5360(10)
_cell_length_b                   21.5360(10)
_cell_length_c                   17.0203(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6836.4(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.56
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3642

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.557

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.071808
_diffrn_orient_matrix_ub_12      0.035004
_diffrn_orient_matrix_ub_13      -0.003385
_diffrn_orient_matrix_ub_21      -0.007826
_diffrn_orient_matrix_ub_22      0.071428
_diffrn_orient_matrix_ub_23      0.02799
_diffrn_orient_matrix_ub_31      0.033287
_diffrn_orient_matrix_ub_32      0.001819
_diffrn_orient_matrix_ub_33      0.074352
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.047
_diffrn_reflns_number            22311
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3814
_reflns_number_gt                2813
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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+13.1589P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3814
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 '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'

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
C14 C -0.23278(18) 0.13012(19) 0.8436(2) 0.0354(9) Uani 1 1 d . . . . .
H14A H -0.246 0.0912 0.8057 0.053 Uiso 1 1 calc R U . . .
H14B H -0.2509 0.1613 0.8255 0.053 Uiso 1 1 calc R U . . .
H14C H -0.2537 0.1099 0.8949 0.053 Uiso 1 1 calc R U . . .
C10 C 0.11238(18) 0.37533(17) 0.8487(2) 0.0310(8) Uani 1 1 d . . . . .
H10 H 0.1456 0.4254 0.848 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0817(2) 0.0619(2) 0.5965(2) 0.0430(10) Uani 1 1 d . . . . .
H4 H -0.0885 0.0481 0.5428 0.052 Uiso 1 1 calc R U . . .
Se1 Se 0 0 0.83819(3) 0.01448(12) Uani 1 3 d S T P . .
Se2 Se -0.13673(2) -0.03255(2) 0.94345(2) 0.01401(8) Uani 1 1 d . . . . .
Co1 Co -0.02112(2) 0.06765(2) 0.93020(2) 0.01309(10) Uani 1 1 d . . . . .
P1 P -0.04747(4) 0.13139(4) 0.85647(4) 0.01704(17) Uani 1 1 d . . . . .
C6 C -0.00381(19) 0.11538(18) 0.70639(19) 0.0285(8) Uani 1 1 d . . . . .
H6 H 0.043 0.1374 0.7284 0.034 Uiso 1 1 calc R U . . .
N1 N -0.12435(13) 0.12843(13) 0.88190(15) 0.0240(6) Uani 1 1 d . . . . .
H1 H -0.1509 0.0965 0.9175 0.029 Uiso 1 1 calc R U . . .
C7 C 0.01763(16) 0.22728(16) 0.84976(18) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.05205(17) 0.26370(17) 0.91798(19) 0.0248(7) Uani 1 1 d . . . . .
H8 H 0.0435 0.2378 0.9657 0.03 Uiso 1 1 calc R U . . .
C1 C -0.06196(18) 0.10451(16) 0.75308(17) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.09860(17) 0.33699(17) 0.9177(2) 0.0279(7) Uani 1 1 d . . . . .
H9 H 0.1211 0.361 0.9651 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0141(2) 0.0943(2) 0.6285(2) 0.0360(9) Uani 1 1 d . . . . .
H5 H 0.0257 0.1021 0.5971 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1396(2) 0.0496(2) 0.6420(2) 0.0412(9) Uani 1 1 d . . . . .
H3 H -0.1864 0.0266 0.6199 0.049 Uiso 1 1 calc R U . . .
C2 C -0.12968(19) 0.07069(18) 0.72001(19) 0.0308(8) Uani 1 1 d . . . . .
H2 H -0.1699 0.0618 0.7512 0.037 Uiso 1 1 calc R U . . .
C13 C -0.15145(17) 0.17368(17) 0.8508(2) 0.0271(7) Uani 1 1 d . . . . .
H13 H -0.1311 0.1896 0.7969 0.032 Uiso 1 1 calc R U . . .
C12 C 0.03049(18) 0.26732(17) 0.78037(19) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.0068 0.2441 0.7331 0.031 Uiso 1 1 calc R U . . .
C11 C 0.07773(18) 0.34056(18) 0.7810(2) 0.0305(8) Uani 1 1 d . . . . .
H11 H 0.0863 0.3672 0.7338 0.037 Uiso 1 1 calc R U . . .
C15 C -0.12881(19) 0.24041(18) 0.9008(2) 0.0337(8) Uani 1 1 d . . . . .
H15A H -0.1494 0.2261 0.9535 0.051 Uiso 1 1 calc R U . . .
H15B H -0.1461 0.2702 0.8764 0.051 Uiso 1 1 calc R U . . .
H15C H -0.0764 0.2678 0.9045 0.051 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C14 C13 1.523(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C10 C11 1.374(5) . ?
C10 C9 1.380(5) . ?
C10 H10 0.95 . ?
C4 C5 1.375(5) . ?
C4 C3 1.376(5) . ?
C4 H4 0.95 . ?
Se1 Co1 2.3332(5) . ?
Se1 Co1 2.3332(5) 2 ?
Se1 Co1 2.3333(5) 3 ?
Se2 Co1 2.3449(5) 12_557 ?
Se2 Co1 2.3520(5) 2 ?
Se2 Co1 2.3524(5) . ?
Co1 P1 2.1354(8) . ?
Co1 Se2 2.3448(5) 11_557 ?
Co1 Se2 2.3519(5) 3 ?
Co1 Co1 2.9390(7) 11_557 ?
Co1 Co1 2.9390(7) 12_557 ?
Co1 Co1 2.9960(7) 2 ?
Co1 Co1 2.9960(7) 3 ?
P1 N1 1.682(3) . ?
P1 C7 1.830(3) . ?
P1 C1 1.830(3) . ?
C6 C5 1.382(5) . ?
C6 C1 1.401(5) . ?
C6 H6 0.95 . ?
N1 C13 1.462(4) . ?
N1 H1 0.88 . ?
C7 C8 1.390(4) . ?
C7 C12 1.406(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.95 . ?
C1 C2 1.383(4) . ?
C9 H9 0.95 . ?
C5 H5 0.95 . ?
C3 C2 1.385(5) . ?
C3 H3 0.95 . ?
C2 H2 0.95 . ?
C13 C15 1.525(4) . ?
C13 H13 1 . ?
C12 C11 1.385(4) . ?
C12 H12 0.95 . ?
C11 H11 0.95 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?

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
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
Co1 Se1 Co1 79.89(2) . 2 ?
Co1 Se1 Co1 79.886(19) . 3 ?
Co1 Se1 Co1 79.88(2) 2 3 ?
Co1 Se2 Co1 77.475(18) 12_557 2 ?
Co1 Se2 Co1 77.464(18) 12_557 . ?
Co1 Se2 Co1 79.11(2) 2 . ?
P1 Co1 Se1 101.80(3) . . ?
P1 Co1 Se2 102.53(3) . 11_557 ?
Se1 Co1 Se2 155.64(2) . 11_557 ?
P1 Co1 Se2 103.84(3) . 3 ?
Se1 Co1 Se2 86.513(14) . 3 ?
Se2 Co1 Se2 88.826(14) 11_557 3 ?
P1 Co1 Se2 98.42(3) . . ?
Se1 Co1 Se2 86.500(14) . . ?
Se2 Co1 Se2 88.815(14) 11_557 . ?
Se2 Co1 Se2 157.59(2) 3 . ?
P1 Co1 Co1 137.47(3) . 11_557 ?
Se1 Co1 Co1 108.933(13) . 11_557 ?
Se2 Co1 Co1 51.381(16) 11_557 11_557 ?
Se2 Co1 Co1 51.155(10) 3 11_557 ?
Se2 Co1 Co1 111.880(16) . 11_557 ?
P1 Co1 Co1 133.52(3) . 12_557 ?
Se1 Co1 Co1 108.934(13) . 12_557 ?
Se2 Co1 Co1 51.369(16) 11_557 12_557 ?
Se2 Co1 Co1 111.884(16) 3 12_557 ?
Se2 Co1 Co1 51.153(10) . 12_557 ?
Co1 Co1 Co1 61.285(17) 11_557 12_557 ?
P1 Co1 Co1 132.52(3) . 2 ?
Se1 Co1 Co1 50.058(10) . 2 ?
Se2 Co1 Co1 110.186(13) 11_557 2 ?
Se2 Co1 Co1 110.132(15) 3 2 ?
Se2 Co1 Co1 50.437(15) . 2 ?
Co1 Co1 Co1 90 11_557 2 ?
Co1 Co1 Co1 59.359(9) 12_557 2 ?
P1 Co1 Co1 136.32(3) . 3 ?
Se1 Co1 Co1 50.058(10) . 3 ?
Se2 Co1 Co1 110.196(13) 11_557 3 ?
Se2 Co1 Co1 50.451(15) 3 3 ?
Se2 Co1 Co1 110.119(15) . 3 ?
Co1 Co1 Co1 59.358(9) 11_557 3 ?
Co1 Co1 Co1 90 12_557 3 ?
Co1 Co1 Co1 60 2 3 ?
N1 P1 C7 104.07(13) . . ?
N1 P1 C1 103.09(14) . . ?
C7 P1 C1 102.14(14) . . ?
N1 P1 Co1 113.43(9) . . ?
C7 P1 Co1 117.54(10) . . ?
C1 P1 Co1 114.83(10) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C13 N1 P1 126.5(2) . . ?
C13 N1 H1 116.7 . . ?
P1 N1 H1 116.7 . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 P1 118.4(2) . . ?
C12 C7 P1 123.3(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 P1 121.7(3) . . ?
C6 C1 P1 119.7(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N1 C13 C14 109.8(3) . . ?
N1 C13 C15 112.4(3) . . ?
C14 C13 C15 110.7(3) . . ?
N1 C13 H13 108 . . ?
C14 C13 H13 108 . . ?
C15 C13 H13 108 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 H12 120 . . ?
C7 C12 H12 120 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?


# END of CIF
_chemical_name_systematic        Co6Se8(Ph2PNHiPr)6
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2014423'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2017-10-06T14:29:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H30 Co4 N6 P6 Se4'
_chemical_formula_sum            'C66 H72 Co4 N4 O6 P4 Se2'
_chemical_formula_weight         1534.79

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   22.463(3)
_cell_length_b                   16.532(3)
_cell_length_c                   19.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.433(13)
_cell_angle_gamma                90
_cell_volume                     7302.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6070
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.823

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.066833
_diffrn_orient_matrix_ub_12      -0.01983
_diffrn_orient_matrix_ub_13      0.020269
_diffrn_orient_matrix_ub_21      -0.004576
_diffrn_orient_matrix_ub_22      -0.070067
_diffrn_orient_matrix_ub_23      0.010012
_diffrn_orient_matrix_ub_31      0.034485
_diffrn_orient_matrix_ub_32      -0.018769
_diffrn_orient_matrix_ub_33      -0.04555
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_number            14728
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             7522
_reflns_number_gt                4153
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7522
_refine_ls_number_parameters     394
_refine_ls_number_restraints     18
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.14

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1927(2) 0.0511(4) 0.6920(3) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.2530(2) 0.0291(4) 0.7107(3) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.2632 -0.0024 0.7505 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2976(2) 0.0531(4) 0.6719(3) 0.0386(17) Uani 1 1 d . . . . .
H3 H 0.3381 0.0382 0.6851 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2830(3) 0.0982(4) 0.6143(3) 0.0410(18) Uani 1 1 d . . . . .
H4 H 0.3134 0.1145 0.5874 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2239(3) 0.1202(4) 0.5951(3) 0.0409(18) Uani 1 1 d . . . . .
H5 H 0.2138 0.151 0.5549 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1796(2) 0.0973(4) 0.6345(3) 0.0330(15) Uani 1 1 d . . . . .
H6 H 0.1394 0.1138 0.6216 0.04 Uiso 1 1 calc R U . . .
C7 C 0.1640(2) 0.0345(4) 0.8282(3) 0.0271(14) Uani 1 1 d . U . . .
C8 C 0.1994(2) 0.1029(4) 0.8463(3) 0.0333(15) Uani 1 1 d . . . . .
H8 H 0.2143 0.1342 0.8116 0.04 Uiso 1 1 calc R U . . .
C9 C 0.2129(3) 0.1253(4) 0.9128(4) 0.0398(17) Uani 1 1 d . . . . .
H9 H 0.2367 0.1719 0.9239 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1916(3) 0.0799(5) 0.9638(3) 0.0422(18) Uani 1 1 d . . . . .
H10 H 0.2009 0.0952 1.0101 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1566(3) 0.0118(5) 0.9470(3) 0.0431(18) Uani 1 1 d . . . . .
H11 H 0.1418 -0.0197 0.9817 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1434(2) -0.0095(4) 0.8800(3) 0.0359(16) Uani 1 1 d . . . . .
H12 H 0.1194 -0.056 0.8689 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1843(3) -0.1451(4) 0.7413(3) 0.0365(16) Uani 1 1 d . . . . .
H13 H 0.2192 -0.1178 0.7677 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1681(3) -0.2190(4) 0.7806(4) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.1619 -0.2032 0.827 0.084 Uiso 1 1 calc R U . . .
H14B H 0.2006 -0.2587 0.7821 0.084 Uiso 1 1 calc R U . . .
H14C H 0.1312 -0.2431 0.7581 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2026(3) -0.1693(4) 0.6715(3) 0.0429(18) Uani 1 1 d . . . . .
H15A H 0.1711 -0.2028 0.6474 0.064 Uiso 1 1 calc R U . . .
H15B H 0.2401 -0.2001 0.6779 0.064 Uiso 1 1 calc R U . . .
H15C H 0.2083 -0.1206 0.6449 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0895(2) 0.3441(4) 0.5975(3) 0.0285(15) Uani 1 1 d . . . . .
C17 C 0.1376(2) 0.3184(4) 0.5648(3) 0.0362(16) Uani 1 1 d . . . . .
H17 H 0.1351 0.2689 0.5403 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1900(3) 0.3654(5) 0.5678(3) 0.0440(19) Uani 1 1 d . . . . .
H18 H 0.2232 0.3469 0.5463 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1934(3) 0.4375(5) 0.6015(3) 0.0443(19) Uani 1 1 d . . . . .
H19 H 0.2285 0.4697 0.6021 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1465(3) 0.4640(5) 0.6346(3) 0.0441(18) Uani 1 1 d . . . . .
H20 H 0.1495 0.5137 0.6588 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0946(3) 0.4178(4) 0.6326(3) 0.0355(16) Uani 1 1 d . . . . .
H21 H 0.0621 0.4365 0.6553 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0381(2) 0.3411(4) 0.5835(3) 0.0297(15) Uani 1 1 d . . . . .
C23 C -0.0363(3) 0.4086(5) 0.5412(4) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.0008 0.425 0.5268 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0879(3) 0.4519(5) 0.5199(4) 0.064(3) Uani 1 1 d . . . . .
H24 H -0.0856 0.4979 0.4916 0.077 Uiso 1 1 calc R U . . .
C25 C -0.1425(3) 0.4290(4) 0.5395(4) 0.0443(18) Uani 1 1 d . . . . .
H25 H -0.1778 0.4585 0.5241 0.053 Uiso 1 1 calc R U . . .
C26 C -0.1454(3) 0.3634(4) 0.5812(4) 0.0413(17) Uani 1 1 d . U . . .
H26 H -0.1826 0.3473 0.5954 0.05 Uiso 1 1 calc R U . . .
C27 C -0.0933(2) 0.3202(4) 0.6028(3) 0.0386(17) Uani 1 1 d . . . . .
H27 H -0.0959 0.2748 0.6319 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0135(3) 0.2253(5) 0.4732(3) 0.0449(19) Uani 1 1 d . . . . .
H28 H 0.0224 0.2835 0.4647 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0533(3) 0.2101(5) 0.4484(4) 0.062(2) Uani 1 1 d . . . . .
H29A H -0.0627 0.1528 0.4546 0.093 Uiso 1 1 calc R U . . .
H29B H -0.0612 0.2242 0.4001 0.093 Uiso 1 1 calc R U . . .
H29C H -0.0784 0.2435 0.4748 0.093 Uiso 1 1 calc R U . . .
C30 C 0.0534(3) 0.1733(5) 0.4325(4) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.0952 0.1901 0.443 0.081 Uiso 1 1 calc R U . . .
H30B H 0.0411 0.1803 0.3838 0.081 Uiso 1 1 calc R U . . .
H30C H 0.0493 0.1163 0.4448 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0381(2) 0.0233(4) 0.6272(3) 0.0314(15) Uani 1 1 d . . . . .
C32 C 0 -0.0307(6) 0.75 0.028(2) Uani 1 2 d S TU P . .
C33 C 0.1161(3) 0.2546(4) 0.7291(3) 0.0311(15) Uani 1 1 d . . . . .
C34 C 0 0.3124(6) 0.75 0.031(2) Uani 1 2 d S T P . .
N1 N 0.13358(19) -0.0878(3) 0.7336(3) 0.0326(13) Uani 1 1 d . . . . .
H1 H 0.098 -0.11 0.7238 0.039 Uiso 1 1 calc R U . . .
N2 N 0.0275(2) 0.2100(3) 0.5452(3) 0.0327(13) Uani 1 1 d . . . . .
H2A H 0.0373 0.16 0.5571 0.039 Uiso 1 1 calc R U . . .
P1 P 0.13370(6) 0.01235(10) 0.74091(8) 0.0264(4) Uani 1 1 d . . . . .
P2 P 0.02712(6) 0.27665(10) 0.60788(8) 0.0279(4) Uani 1 1 d . . . . .
Co1 Co 0.04142(3) 0.05800(5) 0.71144(4) 0.0247(2) Uani 1 1 d . . . . .
Co2 Co 0.04000(3) 0.22410(5) 0.71063(4) 0.0246(2) Uani 1 1 d . . . . .
Se1 Se -0.04549(2) 0.14098(4) 0.68911(3) 0.02417(18) Uani 1 1 d . . . . .
O1 O 0.0385(2) 0.0016(3) 0.5717(2) 0.0485(13) Uani 1 1 d . . . . .
O2 O 0 -0.1006(4) 0.75 0.0349(15) Uani 1 2 d S T P . .
O3 O 0.16581(16) 0.2734(3) 0.7386(2) 0.0394(12) Uani 1 1 d . . . . .
O4 O 0 0.3830(4) 0.75 0.0377(16) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.373(8) . ?
C1 C2 1.413(7) . ?
C1 P1 1.841(6) . ?
C2 C3 1.387(8) . ?
C2 H2 0.95 . ?
C3 C4 1.372(9) . ?
C3 H3 0.95 . ?
C4 C5 1.388(8) . ?
C4 H4 0.95 . ?
C5 C6 1.384(8) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.378(8) . ?
C7 C8 1.405(8) . ?
C7 P1 1.822(6) . ?
C8 C9 1.368(9) . ?
C8 H8 0.95 . ?
C9 C10 1.385(9) . ?
C9 H9 0.95 . ?
C10 C11 1.393(10) . ?
C10 H10 0.95 . ?
C11 C12 1.372(9) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N1 1.476(7) . ?
C13 C14 1.515(9) . ?
C13 C15 1.537(9) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.387(8) . ?
C16 C21 1.400(9) . ?
C16 P2 1.821(6) . ?
C17 C18 1.406(8) . ?
C17 H17 0.95 . ?
C18 C19 1.364(10) . ?
C18 H18 0.95 . ?
C19 C20 1.372(9) . ?
C19 H19 0.95 . ?
C20 C21 1.392(8) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.382(7) . ?
C22 C23 1.398(9) . ?
C22 P2 1.833(6) . ?
C23 C24 1.387(9) . ?
C23 H23 0.95 . ?
C24 C25 1.381(9) . ?
C24 H24 0.95 . ?
C25 C26 1.369(9) . ?
C25 H25 0.95 . ?
C26 C27 1.397(8) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 N2 1.447(8) . ?
C28 C30 1.534(9) . ?
C28 C29 1.547(8) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O1 1.157(7) . ?
C31 Co1 1.757(7) . ?
C32 O2 1.156(10) . ?
C32 Co1 1.939(7) . ?
C32 Co1 1.939(7) 2_556 ?
C33 O3 1.154(7) . ?
C33 Co2 1.781(6) . ?
C34 O4 1.167(10) . ?
C34 Co2 1.925(7) 2_556 ?
C34 Co2 1.925(7) . ?
N1 P1 1.662(5) . ?
N1 H1 0.88 . ?
N2 P2 1.660(5) . ?
N2 H2A 0.88 . ?
P1 Co1 2.2216(15) . ?
P2 Co2 2.2002(18) . ?
Co1 Se1 2.3865(9) . ?
Co1 Se1 2.3924(10) 2_556 ?
Co1 Co1 2.5358(14) 2_556 ?
Co1 Co2 2.7461(12) . ?
Co2 Se1 2.3609(9) . ?
Co2 Se1 2.4053(10) 2_556 ?
Co2 Co2 2.5070(14) 2_556 ?
Se1 Co1 2.3925(10) 2_556 ?
Se1 Co2 2.4052(10) 2_556 ?

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
C6 C1 C2 118.1(5) . . ?
C6 C1 P1 121.9(4) . . ?
C2 C1 P1 119.9(5) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C1 C6 C5 121.2(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C12 C7 C8 117.6(6) . . ?
C12 C7 P1 118.5(5) . . ?
C8 C7 P1 122.9(5) . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 122.0(7) . . ?
C11 C12 H12 119 . . ?
C7 C12 H12 119 . . ?
N1 C13 C14 110.1(5) . . ?
N1 C13 C15 110.9(5) . . ?
C14 C13 C15 110.8(6) . . ?
N1 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 P2 121.0(5) . . ?
C21 C16 P2 119.9(4) . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.9(6) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 116.9(5) . . ?
C27 C22 P2 119.8(5) . . ?
C23 C22 P2 123.1(4) . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 122.2(6) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
N2 C28 C30 110.1(6) . . ?
N2 C28 C29 112.4(6) . . ?
C30 C28 C29 110.2(6) . . ?
N2 C28 H28 108 . . ?
C30 C28 H28 108 . . ?
C29 C28 H28 108 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 Co1 176.9(5) . . ?
O2 C32 Co1 139.16(19) . . ?
O2 C32 Co1 139.16(19) . 2_556 ?
Co1 C32 Co1 81.7(4) . 2_556 ?
O3 C33 Co2 177.3(6) . . ?
O4 C34 Co2 139.36(18) . 2_556 ?
O4 C34 Co2 139.36(18) . . ?
Co2 C34 Co2 81.3(4) 2_556 . ?
C13 N1 P1 129.5(4) . . ?
C13 N1 H1 115.2 . . ?
P1 N1 H1 115.2 . . ?
C28 N2 P2 126.9(5) . . ?
C28 N2 H2A 116.6 . . ?
P2 N2 H2A 116.6 . . ?
N1 P1 C7 106.2(3) . . ?
N1 P1 C1 107.2(3) . . ?
C7 P1 C1 102.4(3) . . ?
N1 P1 Co1 108.86(17) . . ?
C7 P1 Co1 114.79(18) . . ?
C1 P1 Co1 116.7(2) . . ?
N2 P2 C16 104.7(3) . . ?
N2 P2 C22 105.1(3) . . ?
C16 P2 C22 102.5(3) . . ?
N2 P2 Co2 114.6(2) . . ?
C16 P2 Co2 108.8(2) . . ?
C22 P2 Co2 119.5(2) . . ?
C31 Co1 C32 98.9(2) . . ?
C31 Co1 P1 94.44(18) . . ?
C32 Co1 P1 96.58(13) . . ?
C31 Co1 Se1 93.73(18) . . ?
C32 Co1 Se1 95.11(15) . . ?
P1 Co1 Se1 164.53(6) . . ?
C31 Co1 Se1 164.1(2) . 2_556 ?
C32 Co1 Se1 94.92(15) . 2_556 ?
P1 Co1 Se1 91.74(5) . 2_556 ?
Se1 Co1 Se1 77.16(4) . 2_556 ?
C31 Co1 Co1 127.96(18) . 2_556 ?
C32 Co1 Co1 49.16(19) . 2_556 ?
P1 Co1 Co1 124.62(6) . 2_556 ?
Se1 Co1 Co1 58.07(3) . 2_556 ?
Se1 Co1 Co1 57.84(3) 2_556 2_556 ?
C31 Co1 Co2 108.8(2) . . ?
C32 Co1 Co2 138.85(19) . . ?
P1 Co1 Co2 110.56(5) . . ?
Se1 Co1 Co2 54.22(3) . . ?
Se1 Co1 Co2 55.30(3) 2_556 . ?
Co1 Co1 Co2 89.69(2) 2_556 . ?
C33 Co2 C34 100.5(2) . . ?
C33 Co2 P2 95.9(2) . . ?
C34 Co2 P2 93.18(13) . . ?
C33 Co2 Se1 160.8(2) . . ?
C34 Co2 Se1 96.17(14) . . ?
P2 Co2 Se1 92.46(5) . . ?
C33 Co2 Se1 91.88(19) . 2_556 ?
C34 Co2 Se1 94.74(15) . 2_556 ?
P2 Co2 Se1 167.74(6) . 2_556 ?
Se1 Co2 Se1 77.40(4) . 2_556 ?
C33 Co2 Co2 127.6(2) . 2_556 ?
C34 Co2 Co2 49.36(18) . 2_556 ?
P2 Co2 Co2 123.04(5) . 2_556 ?
Se1 Co2 Co2 59.13(3) . 2_556 ?
Se1 Co2 Co2 57.41(3) 2_556 2_556 ?
C33 Co2 Co1 105.8(2) . . ?
C34 Co2 Co1 139.65(19) . . ?
P2 Co2 Co1 113.60(6) . . ?
Se1 Co2 Co1 55.10(3) . . ?
Se1 Co2 Co1 54.86(3) 2_556 . ?
Co2 Co2 Co1 90.29(2) 2_556 . ?
Co2 Se1 Co1 70.68(3) . . ?
Co2 Se1 Co1 103.30(4) . 2_556 ?
Co1 Se1 Co1 64.09(4) . 2_556 ?
Co2 Se1 Co2 63.46(4) . 2_556 ?
Co1 Se1 Co2 102.15(4) . 2_556 ?
Co1 Se1 Co2 69.83(3) 2_556 2_556 ?







# END of CIF
_chemical_name_systematic        Co4Se2(CO)6(Ph2PNHiPr)4
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2014429'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2018-02-07T13:17:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C90 H108 Co6 N6 P6 Se8, F6 P'
_chemical_formula_sum            'C90 H108 Co6 F6 N6 P7 Se8'
_chemical_formula_weight         2589.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2628(8)
_cell_length_b                   14.2802(9)
_cell_length_c                   15.0757(9)
_cell_angle_alpha                112.912(3)
_cell_angle_beta                 112.532(3)
_cell_angle_gamma                99.092(3)
_cell_volume                     2436.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    537
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      18.83
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1283

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.759

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_number            23511
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             12050
_reflns_number_gt                8381
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12050
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.0890(3) 0.7969(3) 0.8841(3) 0.0145(8) Uani 1 1 d . . . . .
C2 C 1.0328(3) 0.7546(3) 0.9264(3) 0.0200(8) Uani 1 1 d . . . . .
H2 H 0.956 0.7182 0.8841 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0893(3) 0.7657(3) 1.0305(3) 0.0254(9) Uani 1 1 d . . . . .
H3 H 1.0503 0.739 1.0598 0.03 Uiso 1 1 calc R U . . .
C4 C 1.2007(3) 0.8146(3) 1.0915(3) 0.0250(9) Uani 1 1 d . . . . .
H4 H 1.2382 0.8226 1.163 0.03 Uiso 1 1 calc R U . . .
C5 C 1.2577(3) 0.8520(3) 1.0487(3) 0.0235(9) Uani 1 1 d . . . . .
H5 H 1.335 0.8825 1.0889 0.028 Uiso 1 1 calc R U . . .
C6 C 1.2016(3) 0.8449(3) 0.9459(3) 0.0194(8) Uani 1 1 d . . . . .
H6 H 1.2411 0.8733 0.9179 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8998(3) 0.8223(3) 0.7456(3) 0.0160(8) Uani 1 1 d . . . . .
C8 C 0.8918(3) 0.8772(3) 0.8398(3) 0.0234(9) Uani 1 1 d . . . . .
H8 H 0.945 0.8893 0.9088 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8068(3) 0.9146(3) 0.8340(4) 0.0311(10) Uani 1 1 d . . . . .
H9 H 0.8005 0.9492 0.8985 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7311(3) 0.9017(3) 0.7352(3) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.6737 0.9285 0.7318 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7396(3) 0.8498(3) 0.6416(3) 0.0260(9) Uani 1 1 d . . . . .
H11 H 0.6881 0.841 0.5734 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8234(3) 0.8106(3) 0.6469(3) 0.0217(9) Uani 1 1 d . . . . .
H12 H 0.8288 0.7751 0.582 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1234(3) 1.0099(3) 0.8344(3) 0.0213(9) Uani 1 1 d . . . . .
H13 H 1.1158 1.0157 0.8994 0.026 Uiso 1 1 calc R U . . .
C14 C 1.2393(3) 1.0776(3) 0.8757(4) 0.0315(10) Uani 1 1 d . . . . .
H14A H 1.2895 1.0496 0.9141 0.047 Uiso 1 1 calc R U . . .
H14B H 1.2554 1.1537 0.9268 0.047 Uiso 1 1 calc R U . . .
H14C H 1.248 1.0733 0.813 0.047 Uiso 1 1 calc R U . . .
C15 C 1.0438(3) 1.0530(3) 0.7759(4) 0.0308(10) Uani 1 1 d . . . . .
H15A H 1.0498 1.0474 0.7116 0.046 Uiso 1 1 calc R U . . .
H15B H 1.0609 1.1295 0.8267 0.046 Uiso 1 1 calc R U . . .
H15C H 0.9694 1.0098 0.7517 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6553(3) 0.3924(3) 0.5460(3) 0.0179(8) Uani 1 1 d . . . . .
C17 C 0.5521(3) 0.3338(3) 0.5210(3) 0.0279(10) Uani 1 1 d . . . . .
H17 H 0.5203 0.2573 0.4719 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4959(3) 0.3874(3) 0.5682(4) 0.0333(11) Uani 1 1 d . . . . .
H18 H 0.4253 0.3475 0.5504 0.04 Uiso 1 1 calc R U . . .
C19 C 0.5420(3) 0.4978(3) 0.6404(4) 0.0299(10) Uani 1 1 d . . . . .
H19 H 0.5031 0.5337 0.6721 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6443(3) 0.5564(3) 0.6670(3) 0.0269(10) Uani 1 1 d . . . . .
H20 H 0.6761 0.6326 0.7173 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7010(3) 0.5038(3) 0.6199(3) 0.0209(8) Uani 1 1 d . . . . .
H21 H 0.7717 0.5444 0.6386 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6255(3) 0.2193(3) 0.3458(3) 0.0174(8) Uani 1 1 d . . . . .
C23 C 0.6297(3) 0.1172(3) 0.2931(3) 0.0230(9) Uani 1 1 d . . . . .
H23 H 0.6823 0.0955 0.3337 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5578(3) 0.0462(4) 0.1816(3) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.562 -0.0232 0.1463 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4810(3) 0.0761(3) 0.1223(3) 0.0306(10) Uani 1 1 d . . . . .
H25 H 0.4318 0.0277 0.046 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4755(3) 0.1770(4) 0.1744(3) 0.0306(10) Uani 1 1 d . . . . .
H26 H 0.4216 0.1976 0.1338 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5474(3) 0.2484(3) 0.2846(3) 0.0256(9) Uani 1 1 d . . . . .
H27 H 0.5434 0.3181 0.319 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8450(3) 0.2639(3) 0.6456(3) 0.0197(8) Uani 1 1 d . . . . .
H28 H 0.9113 0.3114 0.6545 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8642(3) 0.1619(3) 0.6438(3) 0.0274(10) Uani 1 1 d . . . . .
H29A H 0.8006 0.1143 0.6361 0.041 Uiso 1 1 calc R U . . .
H29B H 0.9286 0.1821 0.7129 0.041 Uiso 1 1 calc R U . . .
H29C H 0.8757 0.1233 0.5814 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8281(4) 0.3281(3) 0.7420(3) 0.0316(10) Uani 1 1 d . . . . .
H30A H 0.816 0.3933 0.7404 0.047 Uiso 1 1 calc R U . . .
H30B H 0.8928 0.35 0.8115 0.047 Uiso 1 1 calc R U . . .
H30C H 0.7645 0.2826 0.7362 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7645(3) 0.6815(3) 0.3103(3) 0.0197(8) Uani 1 1 d . . . . .
C32 C 0.6657(3) 0.6796(3) 0.3069(3) 0.0247(9) Uani 1 1 d . . . . .
H32 H 0.6104 0.6118 0.276 0.03 Uiso 1 1 calc R U . . .
C33 C 0.6464(3) 0.7756(4) 0.3480(4) 0.0330(11) Uani 1 1 d . . . . .
H33 H 0.5779 0.7731 0.344 0.04 Uiso 1 1 calc R U . . .
C34 C 0.7271(3) 0.8752(3) 0.3950(4) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.7142 0.941 0.4235 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8261(3) 0.8782(3) 0.4001(3) 0.0293(10) Uani 1 1 d . . . . .
H35 H 0.8815 0.9464 0.4323 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8456(3) 0.7823(3) 0.3585(3) 0.0196(8) Uani 1 1 d . . . . .
H36 H 0.9143 0.7853 0.3627 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8193(3) 0.5631(3) 0.1487(3) 0.0175(8) Uani 1 1 d . . . . .
C38 C 0.8062(3) 0.6413(3) 0.1163(3) 0.0237(9) Uani 1 1 d . . . . .
H38 H 0.7865 0.6985 0.154 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8217(3) 0.6362(3) 0.0291(3) 0.0276(10) Uani 1 1 d . . . . .
H39 H 0.8115 0.6896 0.0075 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8514(3) 0.5557(3) -0.0261(3) 0.0288(10) Uani 1 1 d . . . . .
H40 H 0.862 0.5531 -0.0854 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8657(4) 0.4779(3) 0.0061(3) 0.0329(11) Uani 1 1 d . . . . .
H41 H 0.8872 0.4221 -0.031 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8491(3) 0.4802(3) 0.0913(3) 0.0256(9) Uani 1 1 d . . . . .
H42 H 0.8579 0.4254 0.1113 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5761(3) 0.4269(4) 0.0747(3) 0.0330(11) Uani 1 1 d . . . . .
H43 H 0.5865 0.4912 0.0629 0.04 Uiso 1 1 calc R U . . .
C44 C 0.5723(4) 0.3321(5) -0.0189(4) 0.085(2) Uani 1 1 d . . . . .
H44A H 0.6375 0.3532 -0.0249 0.128 Uiso 1 1 calc R U . . .
H44B H 0.5073 0.3109 -0.088 0.128 Uiso 1 1 calc R U . . .
H44C H 0.5696 0.2705 -0.0049 0.128 Uiso 1 1 calc R U . . .
C45 C 0.4692(3) 0.4012(4) 0.0763(4) 0.0468(13) Uani 1 1 d . . . . .
H45A H 0.4617 0.344 0.0965 0.07 Uiso 1 1 calc R U . . .
H45B H 0.4084 0.3759 0.003 0.07 Uiso 1 1 calc R U . . .
H45C H 0.4687 0.467 0.1306 0.07 Uiso 1 1 calc R U . . .
N1 N 1.1010(2) 0.8941(2) 0.7611(2) 0.0171(7) Uani 1 1 d . . . . .
H1 H 1.1336 0.8808 0.7208 0.021 Uiso 1 1 calc R U . . .
N2 N 0.7527(2) 0.2330(2) 0.5385(2) 0.0164(7) Uani 1 1 d . . . . .
H2A H 0.7062 0.1653 0.4984 0.02 Uiso 1 1 calc R U . . .
N3 N 0.6670(2) 0.4562(3) 0.1818(3) 0.0243(8) Uani 1 1 d . . . . .
H3A H 0.6555 0.4168 0.2119 0.029 Uiso 1 1 calc R U . . .
P4 P 0.5 1 0.5 0.0296(4) Uani 1 2 d S . P . .
F1 F 0.5589(3) 1.0228(3) 0.4370(3) 0.0747(11) Uani 1 1 d . . . . .
F2 F 0.6057(8) 1.054(2) 0.6125(9) 0.112(12) Uani 0.48(3) 1 d . . P A 1
F3 F 0.510(3) 0.8881(13) 0.474(2) 0.114(12) Uani 0.48(3) 1 d . . P A 1
F4 F 0.5954(12) 0.968(2) 0.550(2) 0.113(9) Uani 0.52(3) 1 d . . P A 2
F5 F 0.4321(16) 0.8794(8) 0.4019(13) 0.085(8) Uani 0.52(3) 1 d . . P A 2
P1 P 1.01899(7) 0.78657(7) 0.74848(8) 0.0146(2) Uani 1 1 d . . . . .
P2 P 0.72983(7) 0.31722(7) 0.48766(8) 0.0149(2) Uani 1 1 d . . . . .
P3 P 0.78919(8) 0.55475(8) 0.25354(8) 0.0171(2) Uani 1 1 d . . . . .
Co1 Co 0.99575(4) 0.63691(4) 0.61373(4) 0.01287(11) Uani 1 1 d . . . . .
Co2 Co 0.86732(4) 0.41129(4) 0.49182(4) 0.01291(11) Uani 1 1 d . . . . .
Co3 Co 0.90348(4) 0.52542(4) 0.37423(4) 0.01353(11) Uani 1 1 d . . . . .
Se1 Se 1.03023(3) 0.70146(3) 0.50363(3) 0.01300(9) Uani 1 1 d . . . . .
Se2 Se 0.81917(3) 0.33881(3) 0.30474(3) 0.01280(8) Uani 1 1 d . . . . .
Se3 Se 0.81213(3) 0.55279(3) 0.47714(3) 0.01375(9) Uani 1 1 d . . . . .
Se4 Se 1.02936(3) 0.48027(3) 0.31737(3) 0.01385(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.388(5) . ?
C1 C2 1.398(5) . ?
C1 P1 1.831(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.95 . ?
C3 C4 1.374(5) . ?
C3 H3 0.95 . ?
C4 C5 1.377(5) . ?
C4 H4 0.95 . ?
C5 C6 1.398(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.389(5) . ?
C7 C12 1.391(5) . ?
C7 P1 1.841(4) . ?
C8 C9 1.386(5) . ?
C8 H8 0.95 . ?
C9 C10 1.383(6) . ?
C9 H9 0.95 . ?
C10 C11 1.379(6) . ?
C10 H10 0.95 . ?
C11 C12 1.386(5) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N1 1.483(4) . ?
C13 C14 1.514(5) . ?
C13 C15 1.524(5) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.390(5) . ?
C16 C17 1.396(5) . ?
C16 P2 1.844(4) . ?
C17 C18 1.394(5) . ?
C17 H17 0.95 . ?
C18 C19 1.374(6) . ?
C18 H18 0.95 . ?
C19 C20 1.377(5) . ?
C19 H19 0.95 . ?
C20 C21 1.392(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.385(5) . ?
C22 C23 1.387(5) . ?
C22 P2 1.822(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.95 . ?
C24 C25 1.369(6) . ?
C24 H24 0.95 . ?
C25 C26 1.379(6) . ?
C25 H25 0.95 . ?
C26 C27 1.378(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 N2 1.472(4) . ?
C28 C29 1.516(5) . ?
C28 C30 1.521(5) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.386(5) . ?
C31 C36 1.397(5) . ?
C31 P3 1.833(4) . ?
C32 C33 1.388(6) . ?
C32 H32 0.95 . ?
C33 C34 1.387(6) . ?
C33 H33 0.95 . ?
C34 C35 1.377(6) . ?
C34 H34 0.95 . ?
C35 C36 1.390(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.392(5) . ?
C37 C42 1.405(5) . ?
C37 P3 1.830(4) . ?
C38 C39 1.391(5) . ?
C38 H38 0.95 . ?
C39 C40 1.368(5) . ?
C39 H39 0.95 . ?
C40 C41 1.389(5) . ?
C40 H40 0.95 . ?
C41 C42 1.382(5) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C43 N3 1.471(5) . ?
C43 C44 1.503(7) . ?
C43 C45 1.523(6) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N1 P1 1.673(3) . ?
N1 H1 0.88 . ?
N2 P2 1.671(3) . ?
N2 H2A 0.88 . ?
N3 P3 1.668(3) . ?
N3 H3A 0.88 . ?
P4 F4 1.521(9) . ?
P4 F4 1.522(9) 2_676 ?
P4 F3 1.536(8) 2_676 ?
P4 F3 1.536(8) . ?
P4 F2 1.549(9) . ?
P4 F2 1.549(9) 2_676 ?
P4 F1 1.575(3) . ?
P4 F1 1.575(3) 2_676 ?
P4 F5 1.576(8) . ?
P4 F5 1.576(8) 2_676 ?
P1 Co1 2.1642(11) . ?
P2 Co2 2.1591(10) . ?
P3 Co3 2.1631(11) . ?
Co1 Se4 2.3357(6) 2_766 ?
Co1 Se3 2.3429(6) . ?
Co1 Se2 2.3434(6) 2_766 ?
Co1 Se1 2.3496(6) . ?
Co1 Co2 2.8386(7) . ?
Co1 Co3 2.9195(7) . ?
Co1 Co3 2.9415(7) 2_766 ?
Co1 Co2 2.9621(7) 2_766 ?
Co2 Se4 2.3250(6) 2_766 ?
Co2 Se3 2.3386(6) . ?
Co2 Se1 2.3419(6) 2_766 ?
Co2 Se2 2.3485(6) . ?
Co2 Co3 2.8578(7) 2_766 ?
Co2 Co3 2.9580(7) . ?
Co2 Co1 2.9621(7) 2_766 ?
Co3 Se1 2.3315(6) . ?
Co3 Se4 2.3427(6) . ?
Co3 Se2 2.3437(6) . ?
Co3 Se3 2.3443(6) . ?
Co3 Co2 2.8578(7) 2_766 ?
Co3 Co1 2.9414(7) 2_766 ?
Se1 Co2 2.3420(6) 2_766 ?
Se2 Co1 2.3433(6) 2_766 ?
Se4 Co2 2.3250(6) 2_766 ?
Se4 Co1 2.3357(6) 2_766 ?

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
C6 C1 C2 118.4(3) . . ?
C6 C1 P1 119.5(3) . . ?
C2 C1 P1 122.0(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 P1 123.4(3) . . ?
C12 C7 P1 117.4(3) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 C14 109.2(3) . . ?
N1 C13 C15 111.7(3) . . ?
C14 C13 C15 110.5(3) . . ?
N1 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 P2 122.5(3) . . ?
C17 C16 P2 118.5(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.7(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C27 C22 C23 118.3(3) . . ?
C27 C22 P2 121.2(3) . . ?
C23 C22 P2 120.1(3) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N2 C28 C29 108.9(3) . . ?
N2 C28 C30 112.3(3) . . ?
C29 C28 C30 111.8(3) . . ?
N2 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P3 120.9(3) . . ?
C36 C31 P3 120.4(3) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 118.1(3) . . ?
C38 C37 P3 124.1(3) . . ?
C42 C37 P3 117.6(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
N3 C43 C44 111.7(4) . . ?
N3 C43 C45 109.7(4) . . ?
C44 C43 C45 110.4(4) . . ?
N3 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C45 C43 H43 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 N1 P1 125.4(3) . . ?
C13 N1 H1 117.3 . . ?
P1 N1 H1 117.3 . . ?
C28 N2 P2 124.7(2) . . ?
C28 N2 H2A 117.7 . . ?
P2 N2 H2A 117.7 . . ?
C43 N3 P3 128.1(3) . . ?
C43 N3 H3A 116 . . ?
P3 N3 H3A 116 . . ?
F4 P4 F4 180 . 2_676 ?
F3 P4 F3 180 2_676 . ?
F3 P4 F2 89.8(6) 2_676 . ?
F3 P4 F2 90.2(6) . . ?
F3 P4 F2 90.2(6) 2_676 2_676 ?
F3 P4 F2 89.8(6) . 2_676 ?
F2 P4 F2 180 . 2_676 ?
F4 P4 F1 83.7(6) . . ?
F4 P4 F1 96.3(6) 2_676 . ?
F3 P4 F1 85.8(5) 2_676 . ?
F3 P4 F1 94.2(5) . . ?
F2 P4 F1 94.8(4) . . ?
F2 P4 F1 85.2(4) 2_676 . ?
F4 P4 F1 96.3(6) . 2_676 ?
F4 P4 F1 83.7(6) 2_676 2_676 ?
F3 P4 F1 94.2(5) 2_676 2_676 ?
F3 P4 F1 85.8(5) . 2_676 ?
F2 P4 F1 85.2(4) . 2_676 ?
F2 P4 F1 94.8(4) 2_676 2_676 ?
F1 P4 F1 180 . 2_676 ?
F4 P4 F5 91.0(5) . . ?
F4 P4 F5 89.0(5) 2_676 . ?
F1 P4 F5 90.4(3) . . ?
F1 P4 F5 89.6(3) 2_676 . ?
F4 P4 F5 89.0(5) . 2_676 ?
F4 P4 F5 91.0(5) 2_676 2_676 ?
F1 P4 F5 89.6(3) . 2_676 ?
F1 P4 F5 90.4(3) 2_676 2_676 ?
F5 P4 F5 180 . 2_676 ?
N1 P1 C1 103.39(16) . . ?
N1 P1 C7 104.36(16) . . ?
C1 P1 C7 103.87(16) . . ?
N1 P1 Co1 110.58(11) . . ?
C1 P1 Co1 113.82(11) . . ?
C7 P1 Co1 119.26(12) . . ?
N2 P2 C22 100.10(16) . . ?
N2 P2 C16 107.55(16) . . ?
C22 P2 C16 103.40(17) . . ?
N2 P2 Co2 115.99(11) . . ?
C22 P2 Co2 110.64(12) . . ?
C16 P2 Co2 117.13(12) . . ?
N3 P3 C37 104.69(17) . . ?
N3 P3 C31 104.83(17) . . ?
C37 P3 C31 101.77(17) . . ?
N3 P3 Co3 110.43(12) . . ?
C37 P3 Co3 118.39(12) . . ?
C31 P3 Co3 115.33(12) . . ?
P1 Co1 Se4 98.77(3) . 2_766 ?
P1 Co1 Se3 109.68(3) . . ?
Se4 Co1 Se3 90.50(2) 2_766 . ?
P1 Co1 Se2 93.45(3) . 2_766 ?
Se4 Co1 Se2 87.41(2) 2_766 2_766 ?
Se3 Co1 Se2 156.82(3) . 2_766 ?
P1 Co1 Se1 101.03(3) . . ?
Se4 Co1 Se1 159.42(3) 2_766 . ?
Se3 Co1 Se1 88.10(2) . . ?
Se2 Co1 Se1 85.869(19) 2_766 . ?
P1 Co1 Co2 139.95(3) . . ?
Se4 Co1 Co2 52.309(16) 2_766 . ?
Se3 Co1 Co2 52.606(16) . . ?
Se2 Co1 Co2 109.82(2) 2_766 . ?
Se1 Co1 Co2 112.42(2) . . ?
P1 Co1 Co3 140.84(3) . . ?
Se4 Co1 Co3 113.63(2) 2_766 . ?
Se3 Co1 Co3 51.494(16) . . ?
Se2 Co1 Co3 108.81(2) 2_766 . ?
Se1 Co1 Co3 51.136(16) . . ?
Co2 Co1 Co3 61.803(16) . . ?
P1 Co1 Co3 128.15(3) . 2_766 ?
Se4 Co1 Co3 51.150(16) 2_766 2_766 ?
Se3 Co1 Co3 111.25(2) . 2_766 ?
Se2 Co1 Co3 51.134(15) 2_766 2_766 ?
Se1 Co1 Co3 110.71(2) . 2_766 ?
Co2 Co1 Co3 59.232(16) . 2_766 ?
Co3 Co1 Co3 90.285(19) . 2_766 ?
P1 Co1 Co2 130.10(3) . 2_766 ?
Se4 Co1 Co2 110.98(2) 2_766 2_766 ?
Se3 Co1 Co2 109.16(2) . 2_766 ?
Se2 Co1 Co2 50.928(16) 2_766 2_766 ?
Se1 Co1 Co2 50.735(15) . 2_766 ?
Co2 Co1 Co2 89.117(18) . 2_766 ?
Co3 Co1 Co2 58.137(16) . 2_766 ?
Co3 Co1 Co2 60.139(16) 2_766 2_766 ?
P2 Co2 Se4 97.08(3) . 2_766 ?
P2 Co2 Se3 100.84(3) . . ?
Se4 Co2 Se3 90.87(2) 2_766 . ?
P2 Co2 Se1 99.24(3) . 2_766 ?
Se4 Co2 Se1 90.14(2) 2_766 2_766 ?
Se3 Co2 Se1 159.61(2) . 2_766 ?
P2 Co2 Se2 103.56(3) . . ?
Se4 Co2 Se2 159.35(2) 2_766 . ?
Se3 Co2 Se2 85.99(2) . . ?
Se1 Co2 Se2 85.92(2) 2_766 . ?
P2 Co2 Co1 133.05(3) . . ?
Se4 Co2 Co1 52.652(16) 2_766 . ?
Se3 Co2 Co1 52.744(16) . . ?
Se1 Co2 Co1 113.72(2) 2_766 . ?
Se2 Co2 Co1 110.97(2) . . ?
P2 Co2 Co3 131.68(3) . 2_766 ?
Se4 Co2 Co3 52.530(16) 2_766 2_766 ?
Se3 Co2 Co3 114.30(2) . 2_766 ?
Se1 Co2 Co3 52.135(16) 2_766 2_766 ?
Se2 Co2 Co3 110.70(2) . 2_766 ?
Co1 Co2 Co3 62.178(17) . 2_766 ?
P2 Co2 Co3 137.15(3) . . ?
Se4 Co2 Co3 112.62(2) 2_766 . ?
Se3 Co2 Co3 50.912(16) . . ?
Se1 Co2 Co3 110.38(2) 2_766 . ?
Se2 Co2 Co3 50.848(16) . . ?
Co1 Co2 Co3 60.444(17) . . ?
Co3 Co2 Co3 91.168(19) 2_766 . ?
P2 Co2 Co1 136.02(3) . 2_766 ?
Se4 Co2 Co1 112.24(2) 2_766 2_766 ?
Se3 Co2 Co1 110.33(2) . 2_766 ?
Se1 Co2 Co1 50.964(15) 2_766 2_766 ?
Se2 Co2 Co1 50.774(15) . 2_766 ?
Co1 Co2 Co1 90.883(18) . 2_766 ?
Co3 Co2 Co1 60.188(17) 2_766 2_766 ?
Co3 Co2 Co1 59.585(16) . 2_766 ?
P3 Co3 Se1 101.13(3) . . ?
P3 Co3 Se4 107.48(3) . . ?
Se1 Co3 Se4 89.96(2) . . ?
P3 Co3 Se2 102.14(3) . . ?
Se1 Co3 Se2 156.31(3) . . ?
Se4 Co3 Se2 87.24(2) . . ?
P3 Co3 Se3 92.98(3) . . ?
Se1 Co3 Se3 88.50(2) . . ?
Se4 Co3 Se3 159.38(3) . . ?
Se2 Co3 Se3 85.97(2) . . ?
P3 Co3 Co2 140.30(3) . 2_766 ?
Se1 Co3 Co2 52.469(16) . 2_766 ?
Se4 Co3 Co2 51.968(16) . 2_766 ?
Se2 Co3 Co2 109.18(2) . 2_766 ?
Se3 Co3 Co2 112.63(2) . 2_766 ?
P3 Co3 Co1 129.45(3) . . ?
Se1 Co3 Co1 51.694(16) . . ?
Se4 Co3 Co1 113.16(2) . . ?
Se2 Co3 Co1 108.43(2) . . ?
Se3 Co3 Co1 51.452(16) . . ?
Co2 Co3 Co1 61.677(16) 2_766 . ?
P3 Co3 Co1 140.25(3) . 2_766 ?
Se1 Co3 Co1 110.49(2) . 2_766 ?
Se4 Co3 Co1 50.939(15) . 2_766 ?
Se2 Co3 Co1 51.123(15) . 2_766 ?
Se3 Co3 Co1 110.85(2) . 2_766 ?
Co2 Co3 Co1 58.591(16) 2_766 2_766 ?
Co1 Co3 Co1 89.716(19) . 2_766 ?
P3 Co3 Co2 130.42(3) . . ?
Se1 Co3 Co2 108.96(2) . . ?
Se4 Co3 Co2 110.91(2) . . ?
Se2 Co3 Co2 50.993(16) . . ?
Se3 Co3 Co2 50.743(15) . . ?
Co2 Co3 Co2 88.832(18) 2_766 . ?
Co1 Co3 Co2 57.753(16) . . ?
Co1 Co3 Co2 60.277(16) 2_766 . ?
Co3 Se1 Co2 75.40(2) . 2_766 ?
Co3 Se1 Co1 77.17(2) . . ?
Co2 Se1 Co1 78.300(19) 2_766 . ?
Co1 Se2 Co3 77.74(2) 2_766 . ?
Co1 Se2 Co2 78.30(2) 2_766 . ?
Co3 Se2 Co2 78.16(2) . . ?
Co2 Se3 Co1 74.65(2) . . ?
Co2 Se3 Co3 78.35(2) . . ?
Co1 Se3 Co3 77.05(2) . . ?
Co2 Se4 Co1 75.04(2) 2_766 2_766 ?
Co2 Se4 Co3 75.50(2) 2_766 . ?
Co1 Se4 Co3 77.91(2) 2_766 . ?


# END of CIF
_chemical_name_systematic        '[Co6Se8(Ph2PNHiPr)6][PF6]'
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2014426'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2018-06-27T10:49:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C90 H102 Co6 Fe3 N6 P6 Se8, 1.626(C7 H8), 0.874(C5 H12)'
_chemical_formula_sum            'C105.75 H125.50 Co6 Fe3 N6 P6 Se8'
_chemical_formula_weight         2819.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.1239(18)
_cell_length_b                   14.1669(10)
_cell_length_c                   26.9352(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.301(3)
_cell_angle_gamma                90
_cell_volume                     10858.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.5
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       piece
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5616

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.685

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.030523
_diffrn_orient_matrix_ub_12      -0.029512
_diffrn_orient_matrix_ub_13      0.02058
_diffrn_orient_matrix_ub_21      -0.01688
_diffrn_orient_matrix_ub_22      -0.063174
_diffrn_orient_matrix_ub_23      -0.004731
_diffrn_orient_matrix_ub_31      0.015076
_diffrn_orient_matrix_ub_32      -0.010982
_diffrn_orient_matrix_ub_33      -0.028091
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_number            52954
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             27038
_reflns_number_gt                16954
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+9.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         27038
_refine_ls_number_parameters     1235
_refine_ls_number_restraints     56
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Fe Fe 0.3463 0.8444 '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'

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
C1 C 0.32878(16) 0.2413(4) -0.00957(18) 0.0275(11) Uani 1 1 d . . . . .
H1 H 0.3014 0.2321 -0.0386 0.033 Uiso 1 1 calc R U . . .
C2 C 0.34418(18) 0.1446(4) 0.0138(2) 0.0398(14) Uani 1 1 d . . . . .
H2A H 0.3713 0.1526 0.0421 0.06 Uiso 1 1 calc R U . . .
H2B H 0.3528 0.1037 -0.0121 0.06 Uiso 1 1 calc R U . . .
H2C H 0.3182 0.1159 0.0264 0.06 Uiso 1 1 calc R U . . .
C3 C 0.36846(19) 0.2855(4) -0.0294(2) 0.0485(16) Uani 1 1 d . . . . .
H3A H 0.3574 0.3437 -0.0477 0.073 Uiso 1 1 calc R U . . .
H3B H 0.3793 0.2413 -0.0525 0.073 Uiso 1 1 calc R U . . .
H3C H 0.3945 0.3001 -0.0009 0.073 Uiso 1 1 calc R U . . .
C4 C 0.21530(14) 0.2982(3) -0.00861(16) 0.0174(9) Uani 1 1 d . . . . .
C5 C 0.17514(15) 0.3342(4) -0.04158(17) 0.0240(11) Uani 1 1 d . . . . .
H5 H 0.1755 0.3962 -0.0549 0.029 Uiso 1 1 calc R U . . .
C6 C 0.13456(16) 0.2789(4) -0.05491(18) 0.0295(12) Uani 1 1 d . . . . .
H6 H 0.1079 0.3026 -0.0783 0.035 Uiso 1 1 calc R U . . .
C7 C 0.13303(16) 0.1906(4) -0.03436(19) 0.0318(13) Uani 1 1 d . . . . .
H7 H 0.1054 0.1533 -0.0437 0.038 Uiso 1 1 calc R U . . .
C8 C 0.17187(16) 0.1555(4) 0.00014(19) 0.0288(12) Uani 1 1 d . . . . .
H8 H 0.1706 0.0951 0.0151 0.035 Uiso 1 1 calc R U . . .
C9 C 0.21255(15) 0.2096(3) 0.01246(17) 0.0233(11) Uani 1 1 d . . . . .
H9 H 0.239 0.1854 0.0358 0.028 Uiso 1 1 calc R U . . .
C10 C 0.27503(14) 0.4353(3) -0.04283(17) 0.0208(10) Uani 1 1 d . . . . .
C11 C 0.26027(15) 0.3982(4) -0.09139(17) 0.0259(11) Uani 1 1 d . . . . .
H11 H 0.2409 0.3436 -0.0962 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27328(17) 0.4392(4) -0.13284(19) 0.0353(13) Uani 1 1 d . . . . .
H12 H 0.2626 0.4133 -0.1658 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30184(18) 0.5180(4) -0.12610(19) 0.0368(13) Uani 1 1 d . . . . .
H13 H 0.3108 0.5463 -0.1545 0.044 Uiso 1 1 calc R U . . .
C14 C 0.31749(17) 0.5559(4) -0.07793(18) 0.0297(12) Uani 1 1 d . . . . .
H14 H 0.3374 0.6098 -0.0733 0.036 Uiso 1 1 calc R U . . .
C15 C 0.30399(14) 0.5152(3) -0.03696(17) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.3145 0.5416 -0.0041 0.026 Uiso 1 1 calc R U . . .
C16 C 0.12016(16) 0.8368(3) 0.03299(19) 0.0289(12) Uani 1 1 d . . . . .
H16 H 0.0876 0.8106 0.0277 0.035 Uiso 1 1 calc R U . . .
C17 C 0.12850(18) 0.8685(4) -0.0179(2) 0.0399(14) Uani 1 1 d . . . . .
H17A H 0.1617 0.8851 -0.0146 0.06 Uiso 1 1 calc R U . . .
H17B H 0.1089 0.9238 -0.0296 0.06 Uiso 1 1 calc R U . . .
H17C H 0.1203 0.8173 -0.0427 0.06 Uiso 1 1 calc R U . . .
C18 C 0.1240(2) 0.9198(4) 0.0700(2) 0.0495(16) Uani 1 1 d . . . . .
H18A H 0.1165 0.8982 0.1019 0.074 Uiso 1 1 calc R U . . .
H18B H 0.1019 0.9694 0.0551 0.074 Uiso 1 1 calc R U . . .
H18C H 0.1561 0.9448 0.0767 0.074 Uiso 1 1 calc R U . . .
C19 C 0.10344(14) 0.5968(3) 0.01919(17) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.07385(15) 0.5207(3) 0.02361(18) 0.0248(11) Uani 1 1 d . . . . .
H20 H 0.0681 0.5046 0.056 0.03 Uiso 1 1 calc R U . . .
C21 C 0.05293(16) 0.4690(4) -0.01857(19) 0.0287(12) Uani 1 1 d . . . . .
H21 H 0.0329 0.4177 -0.015 0.034 Uiso 1 1 calc R U . . .
C22 C 0.06094(16) 0.4911(4) -0.0661(2) 0.0327(12) Uani 1 1 d . . . . .
H22 H 0.0459 0.4564 -0.0953 0.039 Uiso 1 1 calc R U . . .
C23 C 0.09103(16) 0.5642(4) -0.07040(19) 0.0309(12) Uani 1 1 d . . . . .
H23 H 0.097 0.5795 -0.1028 0.037 Uiso 1 1 calc R U . . .
C24 C 0.11286(15) 0.6158(4) -0.02801(18) 0.0271(11) Uani 1 1 d . . . . .
H24 H 0.1344 0.6644 -0.0315 0.032 Uiso 1 1 calc R U . . .
C25 C 0.08806(14) 0.6939(3) 0.10820(18) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.04109(16) 0.6979(4) 0.0846(2) 0.0384(14) Uani 1 1 d . . . . .
H26 H 0.031 0.6747 0.051 0.046 Uiso 1 1 calc R U . . .
C27 C 0.00838(18) 0.7361(4) 0.1101(2) 0.0428(10) Uani 1 1 d . . . . .
H27 H -0.0238 0.7395 0.0935 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0222(2) 0.7687(5) 0.1586(3) 0.062(2) Uani 1 1 d . . . . .
H28 H -0.0005 0.7934 0.1758 0.075 Uiso 1 1 calc R U . . .
C29 C 0.06895(19) 0.7658(4) 0.1829(2) 0.0476(16) Uani 1 1 d . . . . .
H29 H 0.0787 0.7893 0.2165 0.057 Uiso 1 1 calc R U . . .
C30 C 0.10150(17) 0.7285(4) 0.1578(2) 0.0428(10) Uani 1 1 d . . . . .
H30 H 0.1337 0.7262 0.1746 0.051 Uiso 1 1 calc R U . . .
C31 C 0.13000(16) 0.2463(4) 0.27034(18) 0.0271(11) Uani 1 1 d . . . . .
H31 H 0.1083 0.2105 0.2431 0.032 Uiso 1 1 calc R U . . .
C32 C 0.10041(18) 0.3049(4) 0.2989(2) 0.0386(14) Uani 1 1 d . . . . .
H32A H 0.1209 0.3357 0.328 0.058 Uiso 1 1 calc R U . . .
H32B H 0.078 0.2638 0.3109 0.058 Uiso 1 1 calc R U . . .
H32C H 0.0832 0.353 0.2761 0.058 Uiso 1 1 calc R U . . .
C33 C 0.15957(17) 0.1753(4) 0.30592(18) 0.0349(13) Uani 1 1 d . . . . .
H33A H 0.1769 0.1353 0.2865 0.052 Uiso 1 1 calc R U . . .
H33B H 0.139 0.1358 0.3217 0.052 Uiso 1 1 calc R U . . .
H33C H 0.1818 0.209 0.3324 0.052 Uiso 1 1 calc R U . . .
C34 C 0.11152(15) 0.2844(3) 0.14402(18) 0.0259(11) Uani 1 1 d . . . . .
C35 C 0.10514(17) 0.2426(4) 0.09598(18) 0.0302(12) Uani 1 1 d . . . . .
H35 H 0.1304 0.2094 0.0866 0.036 Uiso 1 1 calc R U . . .
C36 C 0.06258(18) 0.2492(4) 0.06219(19) 0.0401(14) Uani 1 1 d . . . . .
H36 H 0.0584 0.2201 0.0298 0.048 Uiso 1 1 calc R U . . .
C37 C 0.02589(18) 0.2981(5) 0.0753(2) 0.0460(16) Uani 1 1 d . . . . .
H37 H -0.0035 0.3021 0.0518 0.055 Uiso 1 1 calc R U . . .
C38 C 0.03151(17) 0.3406(5) 0.1217(2) 0.0452(16) Uani 1 1 d . . . . .
H38 H 0.0062 0.3747 0.1303 0.054 Uiso 1 1 calc R U . . .
C39 C 0.07417(16) 0.3340(4) 0.15629(19) 0.0322(13) Uani 1 1 d . . . . .
H39 H 0.0779 0.3636 0.1886 0.039 Uiso 1 1 calc R U . . .
C40 C 0.18809(16) 0.1623(3) 0.19117(17) 0.0231(10) Uani 1 1 d . . . . .
C41 C 0.23512(16) 0.1440(3) 0.21406(17) 0.0255(11) Uani 1 1 d . . . . .
H41 H 0.2567 0.195 0.2215 0.031 Uiso 1 1 calc R U . . .
C42 C 0.25074(18) 0.0523(3) 0.22614(18) 0.0287(12) Uani 1 1 d . . . . .
H42 H 0.2828 0.0407 0.2411 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2193(2) -0.0213(4) 0.2163(2) 0.0387(14) Uani 1 1 d . . . . .
H43 H 0.2297 -0.0841 0.2246 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1737(2) -0.0043(4) 0.1947(2) 0.0447(15) Uani 1 1 d . . . . .
H44 H 0.1523 -0.0556 0.1885 0.054 Uiso 1 1 calc R U . . .
C45 C 0.15750(19) 0.0866(4) 0.18147(19) 0.0367(13) Uani 1 1 d . . . . .
H45 H 0.1254 0.0967 0.1658 0.044 Uiso 1 1 calc R U . . .
C46 C 0.43440(15) 0.2380(3) 0.16251(18) 0.0244(11) Uani 1 1 d . . . . .
H46 H 0.4564 0.2501 0.1959 0.029 Uiso 1 1 calc R U . . .
C47 C 0.41489(18) 0.1392(4) 0.1635(2) 0.0377(13) Uani 1 1 d . . . . .
H47A H 0.4007 0.1322 0.1932 0.056 Uiso 1 1 calc R U . . .
H47B H 0.4404 0.0932 0.1655 0.056 Uiso 1 1 calc R U . . .
H47C H 0.391 0.1282 0.1325 0.056 Uiso 1 1 calc R U . . .
C48 C 0.46177(16) 0.2475(4) 0.12092(19) 0.0340(13) Uani 1 1 d . . . . .
H48A H 0.4401 0.2436 0.0877 0.051 Uiso 1 1 calc R U . . .
H48B H 0.4849 0.1965 0.124 0.051 Uiso 1 1 calc R U . . .
H48C H 0.478 0.3085 0.1241 0.051 Uiso 1 1 calc R U . . .
C49 C 0.39635(15) 0.3060(3) 0.26130(17) 0.0233(10) Uani 1 1 d . . . . .
C50 C 0.36512(17) 0.2326(4) 0.2632(2) 0.0357(13) Uani 1 1 d . . . . .
H50 H 0.3399 0.2217 0.2351 0.043 Uiso 1 1 calc R U . . .
C51 C 0.3703(2) 0.1750(4) 0.3058(2) 0.0487(17) Uani 1 1 d . . . . .
H51 H 0.3491 0.1243 0.3065 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4069(2) 0.1920(5) 0.3473(2) 0.0542(18) Uani 1 1 d . . . . .
H52 H 0.41 0.1542 0.377 0.065 Uiso 1 1 calc R U . . .
C53 C 0.4383(2) 0.2632(4) 0.3455(2) 0.0490(16) Uani 1 1 d . . . . .
H53 H 0.4636 0.2733 0.3738 0.059 Uiso 1 1 calc R U . . .
C54 C 0.43386(19) 0.3207(4) 0.30303(19) 0.0356(13) Uani 1 1 d . . . . .
H54 H 0.456 0.3696 0.3022 0.043 Uiso 1 1 calc R U . . .
C55 C 0.43164(15) 0.4675(3) 0.21523(17) 0.0215(10) Uani 1 1 d . . . . .
C56 C 0.45783(15) 0.4863(3) 0.17933(18) 0.0250(11) Uani 1 1 d . . . . .
H56 H 0.4551 0.4459 0.1507 0.03 Uiso 1 1 calc R U . . .
C57 C 0.48814(16) 0.5630(4) 0.18402(19) 0.0302(12) Uani 1 1 d . . . . .
H57 H 0.5062 0.5739 0.1591 0.036 Uiso 1 1 calc R U . . .
C58 C 0.49208(17) 0.6232(4) 0.22486(19) 0.0335(13) Uani 1 1 d . . . . .
H58 H 0.5127 0.6759 0.2282 0.04 Uiso 1 1 calc R U . . .
C59 C 0.46559(16) 0.6062(4) 0.26098(19) 0.0332(13) Uani 1 1 d . . . . .
H59 H 0.4679 0.6481 0.2889 0.04 Uiso 1 1 calc R U . . .
C60 C 0.43585(15) 0.5292(3) 0.25695(18) 0.0260(11) Uani 1 1 d . . . . .
H60 H 0.4183 0.5179 0.2823 0.031 Uiso 1 1 calc R U . . .
C61 C 0.29105(16) 0.9286(3) 0.07458(18) 0.0254(11) Uani 1 1 d . . . . .
H61 H 0.3241 0.9322 0.0698 0.03 Uiso 1 1 calc R U . . .
C62 C 0.25709(18) 0.9505(4) 0.02365(19) 0.0376(13) Uani 1 1 d . . . . .
H62A H 0.2612 0.9036 -0.0018 0.056 Uiso 1 1 calc R U . . .
H62B H 0.2638 1.0136 0.0121 0.056 Uiso 1 1 calc R U . . .
H62C H 0.2246 0.9483 0.0283 0.056 Uiso 1 1 calc R U . . .
C63 C 0.28460(17) 0.9993(4) 0.1143(2) 0.0346(13) Uani 1 1 d . . . . .
H63A H 0.2531 0.9922 0.1214 0.052 Uiso 1 1 calc R U . . .
H63B H 0.2882 1.0632 0.1018 0.052 Uiso 1 1 calc R U . . .
H63C H 0.3083 0.9883 0.1455 0.052 Uiso 1 1 calc R U . . .
C64 C 0.36328(15) 0.7418(3) 0.07318(18) 0.0225(10) Uani 1 1 d . . . . .
C65 C 0.40655(16) 0.6969(3) 0.0892(2) 0.0281(11) Uani 1 1 d . . . . .
H65 H 0.4156 0.6736 0.123 0.034 Uiso 1 1 calc R U . . .
C66 C 0.43645(18) 0.6863(4) 0.0553(2) 0.0386(14) Uani 1 1 d . . . . .
H66 H 0.4661 0.6566 0.0662 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4230(2) 0.7191(4) 0.0057(2) 0.0455(16) Uani 1 1 d . . . . .
H67 H 0.4435 0.7121 -0.0172 0.055 Uiso 1 1 calc R U . . .
C68 C 0.3800(2) 0.7617(4) -0.0101(2) 0.0409(14) Uani 1 1 d . . . . .
H68 H 0.3706 0.7842 -0.044 0.049 Uiso 1 1 calc R U . . .
C69 C 0.35018(17) 0.7716(3) 0.02342(18) 0.0286(11) Uani 1 1 d . . . . .
H69 H 0.3201 0.7995 0.0119 0.034 Uiso 1 1 calc R U . . .
C70 C 0.36036(14) 0.8180(3) 0.17150(17) 0.0199(10) Uani 1 1 d . . . . .
C71 C 0.40451(16) 0.8566(3) 0.17148(18) 0.0269(11) Uani 1 1 d . . . . .
H71 H 0.4174 0.8511 0.142 0.032 Uiso 1 1 calc R U . . .
C72 C 0.42980(16) 0.9030(4) 0.2142(2) 0.0349(13) Uani 1 1 d . . . . .
H72 H 0.4602 0.9272 0.214 0.042 Uiso 1 1 calc R U . . .
C73 C 0.41120(17) 0.9141(4) 0.2567(2) 0.0340(13) Uani 1 1 d . . . . .
H73 H 0.4283 0.9467 0.2855 0.041 Uiso 1 1 calc R U . . .
C74 C 0.36710(17) 0.8771(4) 0.25688(19) 0.0329(12) Uani 1 1 d . . . . .
H74 H 0.3539 0.8849 0.286 0.04 Uiso 1 1 calc R U . . .
C75 C 0.34221(16) 0.8289(3) 0.21504(18) 0.0271(11) Uani 1 1 d . . . . .
H75 H 0.3123 0.8029 0.216 0.033 Uiso 1 1 calc R U . . .
C76 C 0.22027(19) 0.4938(4) 0.37616(18) 0.0362(13) Uani 1 1 d . . . . .
H76 H 0.2453 0.5329 0.3979 0.043 Uiso 1 1 calc R U . . .
C77 C 0.1736(2) 0.5262(4) 0.3839(2) 0.0504(17) Uani 1 1 d . . . . .
H77A H 0.1701 0.5939 0.3766 0.076 Uiso 1 1 calc R U . . .
H77B H 0.1714 0.5144 0.4191 0.076 Uiso 1 1 calc R U . . .
H77C H 0.1487 0.4916 0.3609 0.076 Uiso 1 1 calc R U . . .
C78 C 0.2282(2) 0.3896(4) 0.3923(2) 0.0484(16) Uani 1 1 d . . . . .
H78A H 0.2028 0.3509 0.3727 0.073 Uiso 1 1 calc R U . . .
H78B H 0.2284 0.3836 0.4286 0.073 Uiso 1 1 calc R U . . .
H78C H 0.2584 0.3681 0.3859 0.073 Uiso 1 1 calc R U . . .
C79 C 0.23011(17) 0.6995(4) 0.32239(19) 0.0305(12) Uani 1 1 d . . . . .
C80 C 0.19436(19) 0.7494(4) 0.2906(2) 0.0373(14) Uani 1 1 d . . . . .
H80 H 0.184 0.7296 0.2563 0.045 Uiso 1 1 calc R U . . .
C81 C 0.1735(2) 0.8277(4) 0.3080(3) 0.0515(17) Uani 1 1 d . . . . .
H81 H 0.1495 0.8615 0.2855 0.062 Uiso 1 1 calc R U . . .
C82 C 0.1876(2) 0.8562(4) 0.3578(3) 0.0573(19) Uani 1 1 d . . . . .
H82 H 0.1736 0.9099 0.3696 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2222(2) 0.8064(5) 0.3906(3) 0.061(2) Uani 1 1 d . . . . .
H83 H 0.231 0.8244 0.4253 0.074 Uiso 1 1 calc R U . . .
C84 C 0.24398(19) 0.7308(4) 0.3731(2) 0.0462(16) Uani 1 1 d . . . . .
H84 H 0.2688 0.6992 0.3956 0.055 Uiso 1 1 calc R U . . .
C85 C 0.31399(16) 0.5924(4) 0.33801(17) 0.0281(11) Uani 1 1 d . . . . .
C86 C 0.33486(18) 0.5116(4) 0.36159(19) 0.0370(13) Uani 1 1 d . . . . .
H86 H 0.3167 0.4559 0.3617 0.044 Uiso 1 1 calc R U . . .
C87 C 0.38288(19) 0.5116(5) 0.3854(2) 0.0439(15) Uani 1 1 d . . . . .
H87 H 0.3969 0.4566 0.4022 0.053 Uiso 1 1 calc R U . . .
C88 C 0.40947(19) 0.5918(5) 0.3841(2) 0.0452(16) Uani 1 1 d . . . . .
H88 H 0.4419 0.5919 0.4 0.054 Uiso 1 1 calc R U . . .
C89 C 0.38919(18) 0.6722(4) 0.35965(19) 0.0402(15) Uani 1 1 d . . . . .
H89 H 0.4078 0.7269 0.3584 0.048 Uiso 1 1 calc R U . . .
C90 C 0.34155(17) 0.6731(4) 0.33692(18) 0.0345(13) Uani 1 1 d . . . . .
H90 H 0.3277 0.7288 0.3206 0.041 Uiso 1 1 calc R U . . .
C91 C -0.0580(8) 1.1970(17) 0.1746(8) 0.195(13) Uani 0.626(9) 1 d D . P A 1
H91A H -0.0451 1.2581 0.1878 0.292 Uiso 0.626(9) 1 calc R U P A 1
H91B H -0.091 1.1926 0.1772 0.292 Uiso 0.626(9) 1 calc R U P A 1
H91C H -0.0558 1.191 0.1389 0.292 Uiso 0.626(9) 1 calc R U P A 1
C92 C -0.0307(4) 1.1200(11) 0.2046(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
C93 C 0.0148(4) 1.0950(11) 0.2026(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H93 H 0.0281 1.1168 0.1753 0.156 Uiso 0.626(9) 1 calc R U P A 1
C94 C 0.0414(4) 1.0382(11) 0.2403(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H94 H 0.0716 1.0172 0.2373 0.156 Uiso 0.626(9) 1 calc R U P A 1
C95 C 0.0236(4) 1.0125(13) 0.2820(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H95 H 0.0431 0.9828 0.3105 0.156 Uiso 0.626(9) 1 calc R U P A 1
C96 C -0.0233(4) 1.0310(12) 0.2816(4) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H96 H -0.0363 1.0113 0.3094 0.156 Uiso 0.626(9) 1 calc R U P A 1
C97 C -0.0515(4) 1.0777(11) 0.2411(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H97 H -0.0846 1.0809 0.2383 0.156 Uiso 0.626(9) 1 calc R U P A 1
C122 C 0.0536(5) 0.9897(17) 0.2820(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12K H 0.0547 0.9256 0.2958 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12L H 0.0737 0.9936 0.2572 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12M H 0.0647 1.0346 0.3097 0.136 Uiso 0.374(9) 1 calc R U P A 2
C123 C 0.0028(5) 1.0139(14) 0.2559(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12O H -0.017 1.0069 0.2814 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12P H -0.008 0.9661 0.2291 0.108 Uiso 0.374(9) 1 calc R U P A 2
C124 C -0.0068(6) 1.1119(13) 0.2315(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12F H 0.0159 1.1258 0.2099 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12G H -0.0038 1.1611 0.2582 0.108 Uiso 0.374(9) 1 calc R U P A 2
C125 C -0.0574(6) 1.1106(16) 0.1991(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12H H -0.0631 1.0507 0.1798 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12I H -0.0803 1.1152 0.2214 0.108 Uiso 0.374(9) 1 calc R U P A 2
C126 C -0.0634(8) 1.195(2) 0.1621(13) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12X H -0.0954 1.195 0.1413 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12Y H -0.0579 1.254 0.1815 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12Z H -0.0408 1.1898 0.1401 0.136 Uiso 0.374(9) 1 calc R U P A 2
C99 C 0.5552(3) 0.4405(8) 0.0953(4) 0.038(3) Uani 0.5 1 d D . P B -1
H99A H 0.5895 0.4443 0.1005 0.057 Uiso 0.5 1 calc R U P B -1
H99B H 0.546 0.3748 0.099 0.057 Uiso 0.5 1 calc R U P B -1
H99C H 0.5446 0.4797 0.1206 0.057 Uiso 0.5 1 calc R U P B -1
C100 C 0.5335(4) 0.4746(8) 0.0436(4) 0.052(4) Uani 0.5 1 d DG . P B -1
C101 C 0.5585(3) 0.5222(9) 0.0128(5) 0.075(6) Uani 0.5 1 d DG . P B -1
H101 H 0.591 0.5352 0.0248 0.09 Uiso 0.5 1 calc R U P B -1
C102 C 0.5359(4) 0.5509(9) -0.0356(5) 0.087(7) Uani 0.5 1 d DG . P B -1
H102 H 0.553 0.5835 -0.0567 0.104 Uiso 0.5 1 calc R U P B -1
C103 C 0.4884(4) 0.5320(9) -0.0532(4) 0.056(4) Uani 0.5 1 d DG . P B -1
H103 H 0.473 0.5517 -0.0863 0.067 Uiso 0.5 1 calc R U P B -1
C104 C 0.4634(3) 0.4844(8) -0.0224(5) 0.075(7) Uani 0.5 1 d DG . P B -1
H104 H 0.431 0.4715 -0.0344 0.09 Uiso 0.5 1 calc R U P B -1
C105 C 0.4860(4) 0.4557(8) 0.0261(4) 0.061(5) Uani 0.5 1 d DG . P B -1
H105 H 0.4689 0.4232 0.0471 0.074 Uiso 0.5 1 calc R U P B -1
C110 C 0.4573(5) 0.9581(10) 0.0692(5) 0.076(2) Uani 0.5 1 d D . P C -1
H11K H 0.4388 0.9008 0.0595 0.114 Uiso 0.5 1 calc R U P C -1
H11L H 0.4367 1.0088 0.0762 0.114 Uiso 0.5 1 calc R U P C -1
H11M H 0.4816 0.9457 0.0997 0.114 Uiso 0.5 1 calc R U P C -1
C111 C 0.4798(5) 0.9870(8) 0.0270(5) 0.076(2) Uani 0.5 1 d D . P C -1
C112 C 0.5144(5) 0.9374(8) 0.0098(5) 0.076(2) Uani 0.5 1 d D . P C -1
H112 H 0.5245 0.8782 0.0248 0.091 Uiso 0.5 1 calc R U P C -1
C113 C 0.5344(5) 0.9726(9) -0.0289(5) 0.076(2) Uani 0.5 1 d D . P C -1
H113 H 0.5573 0.9366 -0.041 0.091 Uiso 0.5 1 calc R U P C -1
C114 C 0.5209(5) 1.0602(9) -0.0497(5) 0.076(2) Uani 0.5 1 d D . P C -1
H114 H 0.5311 1.0816 -0.079 0.091 Uiso 0.5 1 calc R U P C -1
C115 C 0.4922(5) 1.1161(7) -0.0269(5) 0.076(2) Uani 0.5 1 d D . P C -1
H115 H 0.4874 1.1804 -0.0366 0.091 Uiso 0.5 1 calc R U P C -1
C116 C 0.4705(5) 1.0795(8) 0.0100(5) 0.076(2) Uani 0.5 1 d D . P C -1
H116 H 0.4493 1.1173 0.0236 0.091 Uiso 0.5 1 calc R U P C -1
C117 C 0.0222(6) 1.0143(12) -0.1069(6) 0.119(4) Uani 0.5 1 d D . P D -1
H11A H 0.0193 0.9685 -0.1347 0.179 Uiso 0.5 1 calc R U P D -1
H11B H 0.0023 1.0692 -0.1185 0.179 Uiso 0.5 1 calc R U P D -1
H11C H 0.055 1.0345 -0.0965 0.179 Uiso 0.5 1 calc R U P D -1
C118 C 0.0064(8) 0.9682(14) -0.0615(6) 0.119(4) Uani 0.5 1 d D . P D -1
H11D H 0.0261 0.9116 -0.0515 0.143 Uiso 0.5 1 calc R U P D -1
H11E H -0.0263 0.9461 -0.0734 0.143 Uiso 0.5 1 calc R U P D -1
C119 C 0.0083(13) 1.0287(17) -0.0136(7) 0.119(4) Uani 0.5 1 d D . P D -1
H11F H -0.0122 1.0848 -0.0219 0.143 Uiso 0.5 1 calc R U P D -1
H11G H 0.0408 1.0504 0.0001 0.143 Uiso 0.5 1 calc R U P D -1
C120 C -0.0089(12) 0.9665(18) 0.0257(6) 0.119(4) Uani 0.5 1 d D . P D -1
H12A H 0.0069 0.9043 0.0279 0.143 Uiso 0.5 1 calc R U P D -1
H12B H -0.0432 0.9561 0.0148 0.143 Uiso 0.5 1 calc R U P D -1
C121 C 0.0021(8) 1.0150(16) 0.0780(6) 0.119(4) Uani 0.5 1 d D . P D -1
H12C H -0.009 0.9751 0.1028 0.179 Uiso 0.5 1 calc R U P D -1
H12D H 0.036 1.0245 0.0889 0.179 Uiso 0.5 1 calc R U P D -1
H12E H -0.014 1.0762 0.0757 0.179 Uiso 0.5 1 calc R U P D -1
N1 N 0.31385(12) 0.3016(3) 0.02894(13) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.15364(12) 0.7619(3) 0.05588(14) 0.0215(9) Uani 1 1 d . . . . .
N3 N 0.15935(12) 0.3092(3) 0.24579(14) 0.0215(9) Uani 1 1 d . . . . .
N4 N 0.39585(12) 0.3082(3) 0.15615(14) 0.0194(8) Uani 1 1 d . . . . .
N5 N 0.28145(12) 0.8316(3) 0.08932(14) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.22444(13) 0.5034(3) 0.32303(13) 0.0231(9) Uani 1 1 d . . . . .
P1 P 0.26720(4) 0.37083(8) 0.01389(4) 0.0169(2) Uani 1 1 d . . . . .
P2 P 0.13478(4) 0.66090(9) 0.07497(5) 0.0196(3) Uani 1 1 d . . . . .
P3 P 0.16847(4) 0.28610(9) 0.18858(4) 0.0193(3) Uani 1 1 d . . . . .
P4 P 0.38631(4) 0.37604(8) 0.20277(4) 0.0182(3) Uani 1 1 d . . . . .
P5 P 0.32340(4) 0.75801(8) 0.11653(4) 0.0180(3) Uani 1 1 d . . . . .
P6 P 0.25288(4) 0.58990(9) 0.30186(5) 0.0230(3) Uani 1 1 d . . . . .
Fe1 Fe 0.34283(2) 0.33051(5) 0.09950(2) 0.02123(15) Uani 1 1 d . . . . .
Fe2 Fe 0.22197(2) 0.76362(5) 0.08248(3) 0.02590(16) Uani 1 1 d . . . . .
Fe3 Fe 0.19807(2) 0.41953(5) 0.26692(2) 0.02384(16) Uani 1 1 d . . . . .
Co1 Co 0.25955(2) 0.44660(4) 0.08133(2) 0.01443(13) Uani 1 1 d . . . . .
Co2 Co 0.28954(2) 0.62803(4) 0.13247(2) 0.01485(13) Uani 1 1 d . . . . .
Co3 Co 0.19410(2) 0.58123(4) 0.11646(2) 0.01523(13) Uani 1 1 d . . . . .
Co4 Co 0.25045(2) 0.56075(4) 0.22169(2) 0.01633(13) Uani 1 1 d . . . . .
Co5 Co 0.21466(2) 0.39488(4) 0.16952(2) 0.01571(13) Uani 1 1 d . . . . .
Co6 Co 0.31697(2) 0.43773(4) 0.17794(2) 0.01546(13) Uani 1 1 d . . . . .
Se1 Se 0.33678(2) 0.50851(3) 0.10577(2) 0.01600(10) Uani 1 1 d . . . . .
Se2 Se 0.23778(2) 0.60117(3) 0.05193(2) 0.01666(10) Uani 1 1 d . . . . .
Se3 Se 0.23291(2) 0.70050(3) 0.17212(2) 0.01712(10) Uani 1 1 d . . . . .
Se4 Se 0.16951(2) 0.52363(3) 0.19002(2) 0.01753(10) Uani 1 1 d . . . . .
Se5 Se 0.27687(2) 0.40417(3) 0.24320(2) 0.01795(10) Uani 1 1 d . . . . .
Se6 Se 0.27052(2) 0.31085(3) 0.13428(2) 0.01672(10) Uani 1 1 d . . . . .
Se7 Se 0.18040(2) 0.42872(3) 0.08470(2) 0.01603(10) Uani 1 1 d . . . . .
Se8 Se 0.32766(2) 0.58793(3) 0.21434(2) 0.01597(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.478(5) . ?
C1 C3 1.508(7) . ?
C1 C2 1.534(7) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C9 1.386(6) . ?
C4 C5 1.405(6) . ?
C4 P1 1.823(4) . ?
C5 C6 1.399(6) . ?
C5 H5 0.95 . ?
C6 C7 1.373(7) . ?
C6 H6 0.95 . ?
C7 C8 1.393(7) . ?
C7 H7 0.95 . ?
C8 C9 1.391(6) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.390(6) . ?
C10 C15 1.400(6) . ?
C10 P1 1.835(5) . ?
C11 C12 1.381(6) . ?
C11 H11 0.95 . ?
C12 C13 1.381(7) . ?
C12 H12 0.95 . ?
C13 C14 1.389(7) . ?
C13 H13 0.95 . ?
C14 C15 1.375(6) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N2 1.484(6) . ?
C16 C17 1.511(7) . ?
C16 C18 1.530(7) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C24 1.383(6) . ?
C19 C20 1.400(6) . ?
C19 P2 1.825(5) . ?
C20 C21 1.380(6) . ?
C20 H20 0.95 . ?
C21 C22 1.386(7) . ?
C21 H21 0.95 . ?
C22 C23 1.377(7) . ?
C22 H22 0.95 . ?
C23 C24 1.390(7) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.381(6) . ?
C25 C30 1.399(7) . ?
C25 P2 1.841(4) . ?
C26 C27 1.397(7) . ?
C26 H26 0.95 . ?
C27 C28 1.363(8) . ?
C27 H27 0.95 . ?
C28 C29 1.380(8) . ?
C28 H28 0.95 . ?
C29 C30 1.381(7) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 N3 1.484(5) . ?
C31 C32 1.518(7) . ?
C31 C33 1.524(6) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C39 1.392(6) . ?
C34 C35 1.399(7) . ?
C34 P3 1.829(5) . ?
C35 C36 1.376(7) . ?
C35 H35 0.95 . ?
C36 C37 1.381(8) . ?
C36 H36 0.95 . ?
C37 C38 1.365(8) . ?
C37 H37 0.95 . ?
C38 C39 1.389(7) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C45 1.383(6) . ?
C40 C41 1.401(6) . ?
C40 P3 1.841(5) . ?
C41 C42 1.392(6) . ?
C41 H41 0.95 . ?
C42 C43 1.376(7) . ?
C42 H42 0.95 . ?
C43 C44 1.353(8) . ?
C43 H43 0.95 . ?
C44 C45 1.392(7) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 N4 1.482(5) . ?
C46 C48 1.513(6) . ?
C46 C47 1.513(7) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C50 1.391(7) . ?
C49 C54 1.406(7) . ?
C49 P4 1.832(5) . ?
C50 C51 1.389(7) . ?
C50 H50 0.95 . ?
C51 C52 1.391(8) . ?
C51 H51 0.95 . ?
C52 C53 1.370(8) . ?
C52 H52 0.95 . ?
C53 C54 1.389(7) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C56 1.379(6) . ?
C55 C60 1.408(6) . ?
C55 P4 1.829(5) . ?
C56 C57 1.388(6) . ?
C56 H56 0.95 . ?
C57 C58 1.377(7) . ?
C57 H57 0.95 . ?
C58 C59 1.385(7) . ?
C58 H58 0.95 . ?
C59 C60 1.383(6) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 N5 1.473(6) . ?
C61 C63 1.506(7) . ?
C61 C62 1.542(6) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C69 1.379(6) . ?
C64 C65 1.395(6) . ?
C64 P5 1.829(4) . ?
C65 C66 1.398(6) . ?
C65 H65 0.95 . ?
C66 C67 1.388(8) . ?
C66 H66 0.95 . ?
C67 C68 1.374(8) . ?
C67 H67 0.95 . ?
C68 C69 1.386(7) . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C70 C75 1.394(6) . ?
C70 C71 1.397(6) . ?
C70 P5 1.842(5) . ?
C71 C72 1.392(7) . ?
C71 H71 0.95 . ?
C72 C73 1.375(7) . ?
C72 H72 0.95 . ?
C73 C74 1.389(6) . ?
C73 H73 0.95 . ?
C74 C75 1.383(6) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 N6 1.468(6) . ?
C76 C77 1.490(7) . ?
C76 C78 1.542(7) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.392(7) . ?
C79 C84 1.410(7) . ?
C79 P6 1.821(5) . ?
C80 C81 1.393(7) . ?
C80 H80 0.95 . ?
C81 C82 1.377(9) . ?
C81 H81 0.95 . ?
C82 C83 1.384(9) . ?
C82 H82 0.95 . ?
C83 C84 1.378(8) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 C86 1.385(7) . ?
C85 C90 1.401(7) . ?
C85 P6 1.838(5) . ?
C86 C87 1.408(7) . ?
C86 H86 0.95 . ?
C87 C88 1.380(8) . ?
C87 H87 0.95 . ?
C88 C89 1.382(8) . ?
C88 H88 0.95 . ?
C89 C90 1.392(7) . ?
C89 H89 0.95 . ?
C90 H90 0.95 . ?
C91 C92 1.483(11) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.385(4) . ?
C92 C97 1.396(5) . ?
C93 C94 1.394(5) . ?
C93 H93 0.95 . ?
C94 C95 1.383(5) . ?
C94 H94 0.95 . ?
C95 C96 1.389(5) . ?
C95 H95 0.95 . ?
C96 C97 1.386(5) . ?
C96 H96 0.95 . ?
C97 H97 0.95 . ?
C122 C123 1.534(5) . ?
C122 H12K 0.98 . ?
C122 H12L 0.98 . ?
C122 H12M 0.98 . ?
C123 C124 1.536(5) . ?
C123 H12O 0.99 . ?
C123 H12P 0.99 . ?
C124 C125 1.544(5) . ?
C124 H12F 0.99 . ?
C124 H12G 0.99 . ?
C125 C126 1.543(5) . ?
C125 H12H 0.99 . ?
C125 H12I 0.99 . ?
C126 H12X 0.98 . ?
C126 H12Y 0.98 . ?
C126 H12Z 0.98 . ?
C99 C100 1.482(10) . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 C101 1.39 . ?
C100 C105 1.39 . ?
C101 C102 1.39 . ?
C101 H101 0.95 . ?
C102 C103 1.39 . ?
C102 H102 0.95 . ?
C103 C104 1.39 . ?
C103 H103 0.95 . ?
C104 C105 1.39 . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
C110 C111 1.485(11) . ?
C110 H11K 0.98 . ?
C110 H11L 0.98 . ?
C110 H11M 0.98 . ?
C111 C112 1.385(4) . ?
C111 C116 1.395(5) . ?
C112 C113 1.392(5) . ?
C112 H112 0.95 . ?
C113 C114 1.383(5) . ?
C113 H113 0.95 . ?
C114 C115 1.387(5) . ?
C114 H114 0.95 . ?
C115 C116 1.386(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C117 C118 1.5396(10) . ?
C117 H11A 0.98 . ?
C117 H11B 0.98 . ?
C117 H11C 0.98 . ?
C118 C119 1.5399(10) . ?
C118 H11D 0.99 . ?
C118 H11E 0.99 . ?
C119 C120 1.5402(10) . ?
C119 H11F 0.99 . ?
C119 H11G 0.99 . ?
C120 C121 1.5402(10) . ?
C120 H12A 0.99 . ?
C120 H12B 0.99 . ?
C121 H12C 0.98 . ?
C121 H12D 0.98 . ?
C121 H12E 0.98 . ?
N1 P1 1.655(4) . ?
N1 Fe1 1.952(4) . ?
N2 P2 1.653(4) . ?
N2 Fe2 1.966(3) . ?
N3 P3 1.651(4) . ?
N3 Fe3 1.941(4) . ?
N4 P4 1.651(4) . ?
N4 Fe1 1.952(3) . ?
N5 P5 1.654(4) . ?
N5 Fe2 1.956(4) . ?
N6 P6 1.648(4) . ?
N6 Fe3 1.947(4) . ?
P1 Co1 2.1620(13) . ?
P2 Co3 2.1646(13) . ?
P3 Co5 2.1776(13) . ?
P3 Fe3 2.8274(14) . ?
P4 Co6 2.1710(12) . ?
P5 Co2 2.1744(13) . ?
P6 Co4 2.1847(13) . ?
Fe1 Se6 2.4962(7) . ?
Fe1 Se1 2.5359(8) . ?
Fe1 Co6 2.8313(9) . ?
Fe1 Co1 2.8846(8) . ?
Fe2 Se2 2.5193(9) . ?
Fe2 Se3 2.5306(8) . ?
Fe2 Co2 2.8717(9) . ?
Fe2 Co3 2.9136(9) . ?
Fe3 Se5 2.5193(8) . ?
Fe3 Se4 2.5345(8) . ?
Fe3 Co5 2.7890(9) . ?
Fe3 Co4 2.9336(9) . ?
Co1 Se7 2.3401(7) . ?
Co1 Se2 2.3687(7) . ?
Co1 Se1 2.3728(7) . ?
Co1 Se6 2.3748(7) . ?
Co1 Co6 2.7801(8) . ?
Co1 Co2 2.9587(8) . ?
Co1 Co3 2.9892(8) . ?
Co2 Se8 2.3183(7) . ?
Co2 Se3 2.3803(7) . ?
Co2 Se1 2.3872(7) . ?
Co2 Se2 2.3938(7) . ?
Co2 Co3 2.8001(8) . ?
Co2 Co6 2.9983(8) . ?
Co3 Se7 2.3269(8) . ?
Co3 Se3 2.3787(7) . ?
Co3 Se2 2.3793(7) . ?
Co3 Se4 2.3892(7) . ?
Co3 Co4 2.9712(8) . ?
Co4 Se8 2.3311(7) . ?
Co4 Se5 2.3788(8) . ?
Co4 Se3 2.3817(7) . ?
Co4 Se4 2.3882(7) . ?
Co4 Co5 2.8211(8) . ?
Co5 Se7 2.3397(7) . ?
Co5 Se6 2.3711(7) . ?
Co5 Se4 2.3812(7) . ?
Co5 Se5 2.3888(7) . ?
Co6 Se8 2.3357(7) . ?
Co6 Se5 2.3569(7) . ?
Co6 Se1 2.3652(7) . ?
Co6 Se6 2.4013(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 111.8(4) . . ?
N1 C1 C2 109.3(4) . . ?
C3 C1 C2 109.7(4) . . ?
N1 C1 H1 108.7 . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 118.3(4) . . ?
C9 C4 P1 119.4(3) . . ?
C5 C4 P1 121.6(4) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C4 C9 C8 121.5(5) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 P1 121.8(4) . . ?
C15 C10 P1 119.1(3) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
N2 C16 C17 111.8(4) . . ?
N2 C16 C18 109.2(4) . . ?
C17 C16 C18 111.1(4) . . ?
N2 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 P2 119.9(4) . . ?
C20 C19 P2 121.5(3) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 P2 123.3(4) . . ?
C30 C25 P2 117.9(3) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
N3 C31 C32 109.9(4) . . ?
N3 C31 C33 112.0(4) . . ?
C32 C31 C33 110.4(4) . . ?
N3 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.5(4) . . ?
C39 C34 P3 118.9(4) . . ?
C35 C34 P3 122.4(4) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C45 C40 C41 118.0(5) . . ?
C45 C40 P3 123.3(4) . . ?
C41 C40 P3 117.3(4) . . ?
C42 C41 C40 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C44 119.9(5) . . ?
C40 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
N4 C46 C48 111.1(4) . . ?
N4 C46 C47 110.2(4) . . ?
C48 C46 C47 110.8(4) . . ?
N4 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 P4 116.8(4) . . ?
C54 C49 P4 124.2(4) . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 119.5(5) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C56 C55 C60 118.2(4) . . ?
C56 C55 P4 119.6(4) . . ?
C60 C55 P4 121.5(3) . . ?
C55 C56 C57 121.5(5) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57 120 . . ?
C56 C57 H57 120 . . ?
C57 C58 C59 119.2(5) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 119.9(4) . . ?
C59 C60 H60 120 . . ?
C55 C60 H60 120 . . ?
N5 C61 C63 111.7(4) . . ?
N5 C61 C62 107.8(4) . . ?
C63 C61 C62 110.1(4) . . ?
N5 C61 H61 109.1 . . ?
C63 C61 H61 109.1 . . ?
C62 C61 H61 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 119.0(4) . . ?
C69 C64 P5 120.0(4) . . ?
C65 C64 P5 121.0(4) . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 119.9(5) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 121.3(5) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C75 C70 C71 118.1(4) . . ?
C75 C70 P5 117.8(3) . . ?
C71 C70 P5 124.1(3) . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C73 C72 C71 120.6(4) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.3(5) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 120.5(5) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C70 120.9(4) . . ?
C74 C75 H75 119.6 . . ?
C70 C75 H75 119.6 . . ?
N6 C76 C77 112.0(5) . . ?
N6 C76 C78 109.0(4) . . ?
C77 C76 C78 110.0(5) . . ?
N6 C76 H76 108.6 . . ?
C77 C76 H76 108.6 . . ?
C78 C76 H76 108.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 117.3(5) . . ?
C80 C79 P6 121.3(4) . . ?
C84 C79 P6 121.0(4) . . ?
C79 C80 C81 121.4(5) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C82 C81 C80 120.0(6) . . ?
C82 C81 H81 120 . . ?
C80 C81 H81 120 . . ?
C81 C82 C83 119.9(6) . . ?
C81 C82 H82 120 . . ?
C83 C82 H82 120 . . ?
C84 C83 C82 120.2(6) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C79 121.2(6) . . ?
C83 C84 H84 119.4 . . ?
C79 C84 H84 119.4 . . ?
C86 C85 C90 119.1(5) . . ?
C86 C85 P6 120.5(4) . . ?
C90 C85 P6 119.9(4) . . ?
C85 C86 C87 120.3(5) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C88 C87 C86 119.8(6) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 120.3(5) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C90 120.1(5) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 120.3(5) . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C97 118.8(5) . . ?
C93 C92 C91 124.9(9) . . ?
C97 C92 C91 115.9(9) . . ?
C92 C93 C94 120.3(6) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 119.9(6) . . ?
C95 C94 H94 120 . . ?
C93 C94 H94 120 . . ?
C94 C95 C96 118.8(6) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C97 C96 C95 120.9(6) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C92 119.1(6) . . ?
C96 C97 H97 120.5 . . ?
C92 C97 H97 120.5 . . ?
C123 C122 H12K 109.5 . . ?
C123 C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C123 C122 H12M 109.5 . . ?
H12K C122 H12M 109.5 . . ?
H12L C122 H12M 109.5 . . ?
C122 C123 C124 117.9(13) . . ?
C122 C123 H12O 107.8 . . ?
C124 C123 H12O 107.8 . . ?
C122 C123 H12P 107.8 . . ?
C124 C123 H12P 107.8 . . ?
H12O C123 H12P 107.2 . . ?
C123 C124 C125 107.2(10) . . ?
C123 C124 H12F 110.3 . . ?
C125 C124 H12F 110.3 . . ?
C123 C124 H12G 110.3 . . ?
C125 C124 H12G 110.3 . . ?
H12F C124 H12G 108.5 . . ?
C126 C125 C124 108.6(12) . . ?
C126 C125 H12H 110 . . ?
C124 C125 H12H 110 . . ?
C126 C125 H12I 110 . . ?
C124 C125 H12I 110 . . ?
H12H C125 H12I 108.3 . . ?
C125 C126 H12X 109.5 . . ?
C125 C126 H12Y 109.5 . . ?
H12X C126 H12Y 109.5 . . ?
C125 C126 H12Z 109.5 . . ?
H12X C126 H12Z 109.5 . . ?
H12Y C126 H12Z 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C105 120 . . ?
C101 C100 C99 123.1(7) . . ?
C105 C100 C99 116.9(7) . . ?
C102 C101 C100 120 . . ?
C102 C101 H101 120 . . ?
C100 C101 H101 120 . . ?
C101 C102 C103 120 . . ?
C101 C102 H102 120 . . ?
C103 C102 H102 120 . . ?
C102 C103 C104 120 . . ?
C102 C103 H103 120 . . ?
C104 C103 H103 120 . . ?
C105 C104 C103 120 . . ?
C105 C104 H104 120 . . ?
C103 C104 H104 120 . . ?
C104 C105 C100 120 . . ?
C104 C105 H105 120 . . ?
C100 C105 H105 120 . . ?
C111 C110 H11K 109.5 . . ?
C111 C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C111 C110 H11M 109.5 . . ?
H11K C110 H11M 109.5 . . ?
H11L C110 H11M 109.5 . . ?
C112 C111 C116 118.0(5) . . ?
C112 C111 C110 125.9(8) . . ?
C116 C111 C110 115.1(8) . . ?
C111 C112 C113 121.3(6) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C114 C113 C112 119.7(6) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 118.6(6) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
C116 C115 C114 120.9(6) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 120.1(6) . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C118 C117 H11A 109.5 . . ?
C118 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C118 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C117 C118 C119 117.8(12) . . ?
C117 C118 H11D 107.9 . . ?
C119 C118 H11D 107.9 . . ?
C117 C118 H11E 107.9 . . ?
C119 C118 H11E 107.9 . . ?
H11D C118 H11E 107.2 . . ?
C118 C119 C120 107.4(10) . . ?
C118 C119 H11F 110.2 . . ?
C120 C119 H11F 110.2 . . ?
C118 C119 H11G 110.2 . . ?
C120 C119 H11G 110.2 . . ?
H11F C119 H11G 108.5 . . ?
C119 C120 C121 109.9(12) . . ?
C119 C120 H12A 109.7 . . ?
C121 C120 H12A 109.7 . . ?
C119 C120 H12B 109.7 . . ?
C121 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C1 N1 P1 121.3(3) . . ?
C1 N1 Fe1 132.4(3) . . ?
P1 N1 Fe1 106.03(18) . . ?
C16 N2 P2 121.1(3) . . ?
C16 N2 Fe2 131.8(3) . . ?
P2 N2 Fe2 105.98(19) . . ?
C31 N3 P3 121.3(3) . . ?
C31 N3 Fe3 135.0(3) . . ?
P3 N3 Fe3 103.54(17) . . ?
C46 N4 P4 123.3(3) . . ?
C46 N4 Fe1 130.7(3) . . ?
P4 N4 Fe1 105.50(18) . . ?
C61 N5 P5 122.9(3) . . ?
C61 N5 Fe2 130.5(3) . . ?
P5 N5 Fe2 106.67(19) . . ?
C76 N6 P6 123.9(3) . . ?
C76 N6 Fe3 126.8(3) . . ?
P6 N6 Fe3 109.23(19) . . ?
N1 P1 C4 109.0(2) . . ?
N1 P1 C10 104.95(18) . . ?
C4 P1 C10 104.2(2) . . ?
N1 P1 Co1 108.34(13) . . ?
C4 P1 Co1 109.47(13) . . ?
C10 P1 Co1 120.38(16) . . ?
N2 P2 C19 108.4(2) . . ?
N2 P2 C25 105.1(2) . . ?
C19 P2 C25 103.6(2) . . ?
N2 P2 Co3 109.28(13) . . ?
C19 P2 Co3 111.70(15) . . ?
C25 P2 Co3 118.21(16) . . ?
N3 P3 C34 108.1(2) . . ?
N3 P3 C40 105.3(2) . . ?
C34 P3 C40 104.1(2) . . ?
N3 P3 Co5 108.07(14) . . ?
C34 P3 Co5 111.96(15) . . ?
C40 P3 Co5 118.73(15) . . ?
N3 P3 Fe3 41.86(13) . . ?
C34 P3 Fe3 126.03(17) . . ?
C40 P3 Fe3 124.45(15) . . ?
Co5 P3 Fe3 66.26(4) . . ?
N4 P4 C55 108.66(19) . . ?
N4 P4 C49 108.5(2) . . ?
C55 P4 C49 104.4(2) . . ?
N4 P4 Co6 107.23(13) . . ?
C55 P4 Co6 111.02(15) . . ?
C49 P4 Co6 116.77(15) . . ?
N5 P5 C64 107.8(2) . . ?
N5 P5 C70 108.4(2) . . ?
C64 P5 C70 103.3(2) . . ?
N5 P5 Co2 107.35(14) . . ?
C64 P5 Co2 113.33(15) . . ?
C70 P5 Co2 116.37(15) . . ?
N6 P6 C79 106.7(2) . . ?
N6 P6 C85 109.4(2) . . ?
C79 P6 C85 101.4(2) . . ?
N6 P6 Co4 106.78(14) . . ?
C79 P6 Co4 121.62(18) . . ?
C85 P6 Co4 110.56(15) . . ?
N4 Fe1 N1 146.45(15) . . ?
N4 Fe1 Se6 106.19(11) . . ?
N1 Fe1 Se6 96.75(10) . . ?
N4 Fe1 Se1 99.40(11) . . ?
N1 Fe1 Se1 104.60(11) . . ?
Se6 Fe1 Se1 90.56(2) . . ?
N4 Fe1 Co6 78.18(11) . . ?
N1 Fe1 Co6 135.30(10) . . ?
Se6 Fe1 Co6 53.131(19) . . ?
Se1 Fe1 Co6 51.94(2) . . ?
N4 Fe1 Co1 136.17(11) . . ?
N1 Fe1 Co1 77.35(10) . . ?
Se6 Fe1 Co1 51.768(19) . . ?
Se1 Fe1 Co1 51.429(19) . . ?
Co6 Fe1 Co1 58.20(2) . . ?
N5 Fe2 N2 147.96(16) . . ?
N5 Fe2 Se2 105.12(11) . . ?
N2 Fe2 Se2 96.35(11) . . ?
N5 Fe2 Se3 98.93(11) . . ?
N2 Fe2 Se3 104.78(11) . . ?
Se2 Fe2 Se3 89.67(3) . . ?
N5 Fe2 Co2 77.33(11) . . ?
N2 Fe2 Co2 134.56(11) . . ?
Se2 Fe2 Co2 52.23(2) . . ?
Se3 Fe2 Co2 51.816(19) . . ?
N5 Fe2 Co3 135.03(11) . . ?
N2 Fe2 Co3 77.01(11) . . ?
Se2 Fe2 Co3 51.32(2) . . ?
Se3 Fe2 Co3 51.23(2) . . ?
Co2 Fe2 Co3 57.89(2) . . ?
N3 Fe3 N6 145.85(15) . . ?
N3 Fe3 Se5 111.10(11) . . ?
N6 Fe3 Se5 91.13(11) . . ?
N3 Fe3 Se4 99.20(11) . . ?
N6 Fe3 Se4 106.61(12) . . ?
Se5 Fe3 Se4 90.06(2) . . ?
N3 Fe3 Co5 80.19(10) . . ?
N6 Fe3 Co5 133.47(11) . . ?
Se5 Fe3 Co5 53.193(19) . . ?
Se4 Fe3 Co5 52.88(2) . . ?
N3 Fe3 P3 34.60(10) . . ?
N6 Fe3 P3 173.94(12) . . ?
Se5 Fe3 P3 84.39(3) . . ?
Se4 Fe3 P3 77.54(3) . . ?
Co5 Fe3 P3 45.62(3) . . ?
N3 Fe3 Co4 138.48(11) . . ?
N6 Fe3 Co4 75.66(11) . . ?
Se5 Fe3 Co4 51.041(19) . . ?
Se4 Fe3 Co4 51.159(19) . . ?
Co5 Fe3 Co4 59.01(2) . . ?
P3 Fe3 Co4 104.40(3) . . ?
P1 Co1 Se7 104.92(4) . . ?
P1 Co1 Se2 104.25(4) . . ?
Se7 Co1 Se2 85.25(2) . . ?
P1 Co1 Se1 98.94(4) . . ?
Se7 Co1 Se1 155.88(3) . . ?
Se2 Co1 Se1 85.50(2) . . ?
P1 Co1 Se6 94.46(4) . . ?
Se7 Co1 Se6 84.07(2) . . ?
Se2 Co1 Se6 160.32(3) . . ?
Se1 Co1 Se6 97.73(3) . . ?
P1 Co1 Co6 127.95(4) . . ?
Se7 Co1 Co6 111.10(3) . . ?
Se2 Co1 Co6 114.81(3) . . ?
Se1 Co1 Co6 53.947(19) . . ?
Se6 Co1 Co6 54.85(2) . . ?
P1 Co1 Fe1 68.05(4) . . ?
Se7 Co1 Fe1 137.00(3) . . ?
Se2 Co1 Fe1 137.68(3) . . ?
Se1 Co1 Fe1 56.68(2) . . ?
Se6 Co1 Fe1 55.66(2) . . ?
Co6 Co1 Fe1 59.94(2) . . ?
P1 Co1 Co2 138.54(4) . . ?
Se7 Co1 Co2 105.76(2) . . ?
Se2 Co1 Co2 51.975(19) . . ?
Se1 Co1 Co2 51.788(18) . . ?
Se6 Co1 Co2 115.81(3) . . ?
Co6 Co1 Co2 62.90(2) . . ?
Fe1 Co1 Co2 105.20(2) . . ?
P1 Co1 Co3 140.31(4) . . ?
Se7 Co1 Co3 49.976(19) . . ?
Se2 Co1 Co3 51.140(18) . . ?
Se1 Co1 Co3 107.88(3) . . ?
Se6 Co1 Co3 109.87(2) . . ?
Co6 Co1 Co3 91.69(2) . . ?
Fe1 Co1 Co3 151.63(3) . . ?
Co2 Co1 Co3 56.166(18) . . ?
P5 Co2 Se8 104.47(4) . . ?
P5 Co2 Se3 96.32(4) . . ?
Se8 Co2 Se3 85.18(2) . . ?
P5 Co2 Se1 103.09(4) . . ?
Se8 Co2 Se1 85.57(2) . . ?
Se3 Co2 Se1 160.06(3) . . ?
P5 Co2 Se2 100.39(4) . . ?
Se8 Co2 Se2 154.76(3) . . ?
Se3 Co2 Se2 96.46(2) . . ?
Se1 Co2 Se2 84.62(2) . . ?
P5 Co2 Co3 130.33(4) . . ?
Se8 Co2 Co3 110.30(3) . . ?
Se3 Co2 Co3 53.932(19) . . ?
Se1 Co2 Co3 113.74(3) . . ?
Se2 Co2 Co3 53.841(19) . . ?
P5 Co2 Fe2 68.61(4) . . ?
Se8 Co2 Fe2 138.71(3) . . ?
Se3 Co2 Fe2 56.69(2) . . ?
Se1 Co2 Fe2 135.61(3) . . ?
Se2 Co2 Fe2 56.29(2) . . ?
Co3 Co2 Fe2 61.81(2) . . ?
P5 Co2 Co1 138.17(4) . . ?
Se8 Co2 Co1 105.30(3) . . ?
Se3 Co2 Co1 114.81(2) . . ?
Se1 Co2 Co1 51.349(18) . . ?
Se2 Co2 Co1 51.211(19) . . ?
Co3 Co2 Co1 62.467(19) . . ?
Fe2 Co2 Co1 104.95(3) . . ?
P5 Co2 Co6 138.55(4) . . ?
Se8 Co2 Co6 50.147(19) . . ?
Se3 Co2 Co6 110.75(2) . . ?
Se1 Co2 Co6 50.559(19) . . ?
Se2 Co2 Co6 106.78(3) . . ?
Co3 Co2 Co6 91.11(2) . . ?
Fe2 Co2 Co6 152.79(3) . . ?
Co1 Co2 Co6 55.635(19) . . ?
P2 Co3 Se7 103.81(4) . . ?
P2 Co3 Se3 100.07(4) . . ?
Se7 Co3 Se3 155.87(3) . . ?
P2 Co3 Se2 93.04(4) . . ?
Se7 Co3 Se2 85.30(2) . . ?
Se3 Co3 Se2 96.89(2) . . ?
P2 Co3 Se4 105.01(4) . . ?
Se7 Co3 Se4 85.96(2) . . ?
Se3 Co3 Se4 84.61(2) . . ?
Se2 Co3 Se4 161.38(3) . . ?
P2 Co3 Co2 127.81(4) . . ?
Se7 Co3 Co2 111.31(3) . . ?
Se3 Co3 Co2 53.983(19) . . ?
Se2 Co3 Co2 54.322(19) . . ?
Se4 Co3 Co2 114.60(3) . . ?
P2 Co3 Fe2 67.70(4) . . ?
Se7 Co3 Fe2 138.19(3) . . ?
Se3 Co3 Fe2 56.04(2) . . ?
Se2 Co3 Fe2 55.75(2) . . ?
Se4 Co3 Fe2 135.74(3) . . ?
Co2 Co3 Fe2 60.30(2) . . ?
P2 Co3 Co4 139.58(4) . . ?
Se7 Co3 Co4 106.06(3) . . ?
Se3 Co3 Co4 51.424(19) . . ?
Se2 Co3 Co4 115.84(2) . . ?
Se4 Co3 Co4 51.528(19) . . ?
Co2 Co3 Co4 63.121(19) . . ?
Fe2 Co3 Co4 104.60(2) . . ?
P2 Co3 Co1 131.45(4) . . ?
Se7 Co3 Co1 50.365(18) . . ?
Se3 Co3 Co1 113.79(2) . . ?
Se2 Co3 Co1 50.823(18) . . ?
Se4 Co3 Co1 111.63(3) . . ?
Co2 Co3 Co1 61.367(19) . . ?
Fe2 Co3 Co1 103.14(2) . . ?
Co4 Co3 Co1 88.84(2) . . ?
P6 Co4 Se8 102.94(4) . . ?
P6 Co4 Se5 89.70(4) . . ?
Se8 Co4 Se5 84.65(2) . . ?
P6 Co4 Se3 110.79(4) . . ?
Se8 Co4 Se3 84.87(2) . . ?
Se5 Co4 Se3 158.64(3) . . ?
P6 Co4 Se4 102.50(4) . . ?
Se8 Co4 Se4 154.50(3) . . ?
Se5 Co4 Se4 97.19(3) . . ?
Se3 Co4 Se4 84.57(2) . . ?
P6 Co4 Co5 125.48(4) . . ?
Se8 Co4 Co5 110.85(3) . . ?
Se5 Co4 Co5 53.88(2) . . ?
Se3 Co4 Co5 113.63(3) . . ?
Se4 Co4 Co5 53.622(19) . . ?
P6 Co4 Fe3 68.20(4) . . ?
Se8 Co4 Fe3 138.10(3) . . ?
Se5 Co4 Fe3 55.44(2) . . ?
Se3 Co4 Fe3 137.00(3) . . ?
Se4 Co4 Fe3 55.75(2) . . ?
Co5 Co4 Fe3 57.94(2) . . ?
P6 Co4 Co3 145.03(4) . . ?
Se8 Co4 Co3 104.45(2) . . ?
Se5 Co4 Co3 114.06(3) . . ?
Se3 Co4 Co3 51.335(19) . . ?
Se4 Co4 Co3 51.558(18) . . ?
Co5 Co4 Co3 62.35(2) . . ?
Fe3 Co4 Co3 103.44(2) . . ?
P3 Co5 Se7 102.64(4) . . ?
P3 Co5 Se6 104.48(4) . . ?
Se7 Co5 Se6 84.16(2) . . ?
P3 Co5 Se4 95.05(4) . . ?
Se7 Co5 Se4 85.85(2) . . ?
Se6 Co5 Se4 159.59(3) . . ?
P3 Co5 Se5 103.91(4) . . ?
Se7 Co5 Se5 152.90(3) . . ?
Se6 Co5 Se5 84.07(2) . . ?
Se4 Co5 Se5 97.11(3) . . ?
P3 Co5 Fe3 68.12(4) . . ?
Se7 Co5 Fe3 140.32(3) . . ?
Se6 Co5 Fe3 135.28(3) . . ?
Se4 Co5 Fe3 58.07(2) . . ?
Se5 Co5 Fe3 57.61(2) . . ?
P3 Co5 Co4 130.79(4) . . ?
Se7 Co5 Co4 110.56(3) . . ?
Se6 Co5 Co4 113.92(3) . . ?
Se4 Co5 Co4 53.85(2) . . ?
Se5 Co5 Co4 53.56(2) . . ?
Fe3 Co5 Co4 63.05(2) . . ?
P4 Co6 Se8 101.86(4) . . ?
P4 Co6 Se5 105.38(4) . . ?
Se8 Co6 Se5 85.04(2) . . ?
P4 Co6 Se1 92.88(4) . . ?
Se8 Co6 Se1 85.69(2) . . ?
Se5 Co6 Se1 160.88(3) . . ?
P4 Co6 Se6 103.86(4) . . ?
Se8 Co6 Se6 153.93(3) . . ?
Se5 Co6 Se6 84.10(2) . . ?
Se1 Co6 Se6 97.21(3) . . ?
P4 Co6 Co1 129.87(4) . . ?
Se8 Co6 Co1 110.58(3) . . ?
Se5 Co6 Co1 114.35(3) . . ?
Se1 Co6 Co1 54.199(19) . . ?
Se6 Co6 Co1 53.96(2) . . ?
P4 Co6 Fe1 68.66(4) . . ?
Se8 Co6 Fe1 140.28(3) . . ?
Se5 Co6 Fe1 134.52(3) . . ?
Se1 Co6 Fe1 57.58(2) . . ?
Se6 Co6 Fe1 56.27(2) . . ?
Co1 Co6 Fe1 61.86(2) . . ?
P4 Co6 Co2 129.59(4) . . ?
Se8 Co6 Co2 49.638(19) . . ?
Se5 Co6 Co2 110.78(3) . . ?
Se1 Co6 Co2 51.212(18) . . ?
Se6 Co6 Co2 113.56(3) . . ?
Co1 Co6 Co2 61.46(2) . . ?
Fe1 Co6 Co2 105.53(3) . . ?
Co6 Se1 Co1 71.85(2) . . ?
Co6 Se1 Co2 78.23(2) . . ?
Co1 Se1 Co2 76.86(2) . . ?
Co6 Se1 Fe1 70.48(2) . . ?
Co1 Se1 Fe1 71.89(2) . . ?
Co2 Se1 Fe1 141.09(3) . . ?
Co1 Se2 Co3 78.04(2) . . ?
Co1 Se2 Co2 76.81(2) . . ?
Co3 Se2 Co2 71.84(2) . . ?
Co1 Se2 Fe2 142.17(3) . . ?
Co3 Se2 Fe2 72.93(2) . . ?
Co2 Se2 Fe2 71.48(2) . . ?
Co3 Se3 Co2 72.09(2) . . ?
Co3 Se3 Co4 77.24(2) . . ?
Co2 Se3 Co4 78.85(2) . . ?
Co3 Se3 Fe2 72.74(2) . . ?
Co2 Se3 Fe2 71.50(2) . . ?
Co4 Se3 Fe2 142.84(3) . . ?
Co5 Se4 Co4 72.53(2) . . ?
Co5 Se4 Co3 77.97(2) . . ?
Co4 Se4 Co3 76.91(2) . . ?
Co5 Se4 Fe3 69.05(2) . . ?
Co4 Se4 Fe3 73.09(2) . . ?
Co3 Se4 Fe3 140.56(3) . . ?
Co6 Se5 Co4 79.41(2) . . ?
Co6 Se5 Co5 78.47(2) . . ?
Co4 Se5 Co5 72.56(2) . . ?
Co6 Se5 Fe3 142.62(3) . . ?
Co4 Se5 Fe3 73.52(2) . . ?
Co5 Se5 Fe3 69.20(2) . . ?
Co5 Se6 Co1 79.51(2) . . ?
Co5 Se6 Co6 77.95(2) . . ?
Co1 Se6 Co6 71.19(2) . . ?
Co5 Se6 Fe1 143.12(3) . . ?
Co1 Se6 Fe1 72.58(2) . . ?
Co6 Se6 Fe1 70.60(2) . . ?
Co3 Se7 Co5 80.04(2) . . ?
Co3 Se7 Co1 79.66(2) . . ?
Co5 Se7 Co1 80.86(2) . . ?
Co2 Se8 Co4 81.15(2) . . ?
Co2 Se8 Co6 80.21(2) . . ?
Co4 Se8 Co6 80.83(2) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#


# END of CIF
_chemical_name_systematic        Fe3Co6Se8(Ph2PNiPr)6
####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2014425'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2017-11-28T14:31:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C61 H64 Co3 N3 O4 P4 Se, C4 H10 O'
_chemical_formula_sum            'C65 H74 Co3 N3 O5 P4 Se'
_chemical_formula_weight         1356.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.968(2)
_cell_length_b                   11.693(3)
_cell_length_c                   25.670(5)
_cell_angle_alpha                85.582(11)
_cell_angle_beta                 78.460(11)
_cell_angle_gamma                81.148(11)
_cell_volume                     3183.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.17
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.68
_shelx_estimated_absorpt_T_max   0.865

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.021765
_diffrn_orient_matrix_ub_12      -0.068924
_diffrn_orient_matrix_ub_13      0.0237
_diffrn_orient_matrix_ub_21      -0.067942
_diffrn_orient_matrix_ub_22      -0.037867
_diffrn_orient_matrix_ub_23      -0.009419
_diffrn_orient_matrix_ub_31      0.061207
_diffrn_orient_matrix_ub_32      -0.036388
_diffrn_orient_matrix_ub_33      -0.030561
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_number            93316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_coverage         0
_reflns_number_total             13254
_reflns_number_gt                8979
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.9039P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13254
_refine_ls_number_parameters     738
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.094
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0218(3) 0.2064(3) 0.42361(14) 0.0194(9) Uani 1 1 d . . . . .
H1 H -0.0181 0.137 0.4392 0.023 Uiso 1 1 calc R U . . .
C2 C -0.0558(3) 0.2701(3) 0.38430(16) 0.0254(9) Uani 1 1 d . . . . .
H2A H -0.0153 0.3358 0.3668 0.038 Uiso 1 1 calc R U . . .
H2B H -0.1404 0.2985 0.4034 0.038 Uiso 1 1 calc R U . . .
H2C H -0.0614 0.217 0.3574 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0235(4) 0.2824(3) 0.46861(15) 0.0242(9) Uani 1 1 d . . . . .
H3A H 0.0744 0.2396 0.493 0.036 Uiso 1 1 calc R U . . .
H3B H -0.0626 0.3042 0.4879 0.036 Uiso 1 1 calc R U . . .
H3C H 0.0597 0.3523 0.454 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0767(3) -0.0248(3) 0.35791(13) 0.0139(8) Uani 1 1 d . . . . .
C5 C 0.0081(3) -0.1000(3) 0.39271(15) 0.0177(8) Uani 1 1 d . . . . .
H5 H 0.0312 -0.1241 0.426 0.021 Uiso 1 1 calc R U . . .
C6 C -0.0943(3) -0.1399(3) 0.37897(15) 0.0216(9) Uani 1 1 d . . . . .
H6 H -0.1408 -0.1909 0.4028 0.026 Uiso 1 1 calc R U . . .
C7 C -0.1278(3) -0.1046(3) 0.33015(15) 0.0201(9) Uani 1 1 d . . . . .
H7 H -0.1968 -0.132 0.3204 0.024 Uiso 1 1 calc R U . . .
C8 C -0.0603(3) -0.0295(3) 0.29588(15) 0.0204(9) Uani 1 1 d . . . . .
H8 H -0.0843 -0.0044 0.2628 0.024 Uiso 1 1 calc R U . . .
C9 C 0.0416(3) 0.0093(3) 0.30921(14) 0.0197(9) Uani 1 1 d . . . . .
H9 H 0.0881 0.0596 0.285 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2394(3) -0.0546(3) 0.43336(14) 0.0152(8) Uani 1 1 d . . . . .
C11 C 0.2944(4) -0.1699(3) 0.42763(15) 0.0227(9) Uani 1 1 d . . . . .
H11 H 0.3057 -0.2037 0.3942 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3324(4) -0.2352(3) 0.47020(15) 0.0248(9) Uani 1 1 d . . . . .
H12 H 0.3701 -0.3135 0.4658 0.03 Uiso 1 1 calc R U . . .
C13 C 0.3163(3) -0.1880(3) 0.51893(15) 0.0228(9) Uani 1 1 d . . . . .
H13 H 0.3433 -0.2333 0.548 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2610(3) -0.0750(3) 0.52551(14) 0.0216(9) Uani 1 1 d . . . . .
H14 H 0.2482 -0.0423 0.5593 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2237(3) -0.0083(3) 0.48245(14) 0.0175(8) Uani 1 1 d . . . . .
H15 H 0.187 0.0702 0.487 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3708(3) -0.0979(3) 0.28187(15) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.4926(3) -0.0153(3) 0.35099(15) 0.0201(9) Uani 1 1 d . . . . .
C18 C 0.4140(4) 0.2213(4) 0.05605(15) 0.0260(10) Uani 1 1 d . . . . .
H18 H 0.4572 0.1554 0.0335 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2741(4) 0.2302(4) 0.05769(17) 0.0349(11) Uani 1 1 d . . . . .
H19A H 0.2447 0.1576 0.0729 0.052 Uiso 1 1 calc R U . . .
H19B H 0.2573 0.2446 0.0215 0.052 Uiso 1 1 calc R U . . .
H19C H 0.2297 0.2942 0.0797 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4643(4) 0.3313(4) 0.03081(16) 0.0354(11) Uani 1 1 d . . . . .
H20A H 0.4276 0.3963 0.0535 0.053 Uiso 1 1 calc R U . . .
H20B H 0.4417 0.3479 -0.0043 0.053 Uiso 1 1 calc R U . . .
H20C H 0.556 0.3204 0.027 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6254(3) 0.0024(3) 0.10213(14) 0.0182(8) Uani 1 1 d . . . . .
C22 C 0.6641(4) -0.1154(3) 0.11167(16) 0.0245(9) Uani 1 1 d . . . . .
H22 H 0.6103 -0.1597 0.136 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7800(4) -0.1687(4) 0.08613(18) 0.0341(11) Uani 1 1 d . . . . .
H23 H 0.8054 -0.249 0.0929 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8584(4) -0.1046(4) 0.05087(18) 0.0396(12) Uani 1 1 d . . . . .
H24 H 0.9382 -0.141 0.0336 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8223(4) 0.0118(4) 0.04040(18) 0.0385(12) Uani 1 1 d . . . . .
H25 H 0.876 0.0553 0.0156 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7064(4) 0.0646(4) 0.06657(15) 0.0279(10) Uani 1 1 d . . . . .
H26 H 0.6821 0.1451 0.06 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3676(3) -0.0196(3) 0.13070(14) 0.0183(8) Uani 1 1 d . . . . .
C28 C 0.2629(3) -0.0320(3) 0.17013(15) 0.0212(9) Uani 1 1 d . . . . .
H28 H 0.2519 0.0058 0.2025 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1738(4) -0.0991(4) 0.16283(17) 0.0286(10) Uani 1 1 d . . . . .
H29 H 0.1029 -0.1072 0.1903 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1880(4) -0.1535(4) 0.11616(17) 0.0296(10) Uani 1 1 d . . . . .
H30 H 0.127 -0.199 0.1111 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2920(4) -0.1418(4) 0.07633(17) 0.0285(10) Uani 1 1 d . . . . .
H31 H 0.3022 -0.1794 0.0439 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3810(4) -0.0756(3) 0.08368(15) 0.0217(9) Uani 1 1 d . . . . .
H32 H 0.4521 -0.0684 0.0562 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6283(4) -0.0094(3) 0.22794(14) 0.0208(9) Uani 1 1 d . . . . .
C34 C 0.2189(4) 0.5673(3) 0.34220(16) 0.0236(9) Uani 1 1 d . . . . .
H34 H 0.2829 0.6128 0.3497 0.028 Uiso 1 1 calc R U . . .
C35 C 0.1677(4) 0.6263(4) 0.29454(17) 0.0318(10) Uani 1 1 d . . . . .
H35A H 0.2372 0.6313 0.2642 0.048 Uiso 1 1 calc R U . . .
H35B H 0.1255 0.7044 0.3034 0.048 Uiso 1 1 calc R U . . .
H35C H 0.1075 0.5811 0.2853 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1150(4) 0.5670(4) 0.39131(18) 0.0366(11) Uani 1 1 d . . . . .
H36A H 0.048 0.5274 0.384 0.055 Uiso 1 1 calc R U . . .
H36B H 0.0807 0.6469 0.4003 0.055 Uiso 1 1 calc R U . . .
H36C H 0.1493 0.5263 0.4212 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3897(3) 0.3563(3) 0.41679(15) 0.0205(9) Uani 1 1 d . . . . .
C38 C 0.3892(3) 0.2458(3) 0.44150(14) 0.0178(8) Uani 1 1 d . . . . .
H38 H 0.4025 0.1798 0.4206 0.021 Uiso 1 1 calc R U . . .
C39 C 0.3692(3) 0.2322(4) 0.49684(15) 0.0234(9) Uani 1 1 d . . . . .
H39 H 0.37 0.1567 0.5134 0.028 Uiso 1 1 calc R U . . .
C40 C 0.3485(4) 0.3263(4) 0.52751(15) 0.0277(10) Uani 1 1 d . . . . .
H40 H 0.3349 0.3164 0.5652 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3476(4) 0.4366(4) 0.50310(16) 0.0356(11) Uani 1 1 d . . . . .
H41 H 0.332 0.5025 0.5242 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3693(4) 0.4505(4) 0.44851(16) 0.0341(11) Uani 1 1 d . . . . .
H42 H 0.3703 0.5262 0.4322 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5298(3) 0.4774(3) 0.33057(14) 0.0188(8) Uani 1 1 d . . . . .
C44 C 0.5291(4) 0.5616(3) 0.28894(15) 0.0223(9) Uani 1 1 d . . . . .
H44 H 0.4634 0.5715 0.2692 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6242(4) 0.6313(3) 0.27624(16) 0.0279(10) Uani 1 1 d . . . . .
H45 H 0.6219 0.6893 0.2483 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7219(4) 0.6168(4) 0.30394(17) 0.0292(10) Uani 1 1 d . . . . .
H46 H 0.7866 0.6643 0.2949 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7249(4) 0.5330(3) 0.34474(16) 0.0272(10) Uani 1 1 d . . . . .
H47 H 0.7922 0.5222 0.3637 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6288(4) 0.4640(3) 0.35823(15) 0.0233(9) Uani 1 1 d . . . . .
H48 H 0.6309 0.4071 0.3867 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6131(4) 0.1807(3) 0.33010(14) 0.0182(8) Uani 1 1 d . . . . .
C50 C 0.7626(3) 0.2441(3) 0.20924(14) 0.0178(8) Uani 1 1 d . . . . .
C51 C 0.8361(3) 0.1739(3) 0.16981(15) 0.0227(9) Uani 1 1 d . . . . .
H51 H 0.797 0.1313 0.1495 0.027 Uiso 1 1 calc R U . . .
C52 C 0.9675(4) 0.1659(4) 0.16004(16) 0.0284(10) Uani 1 1 d . . . . .
H52 H 1.0172 0.1197 0.1325 0.034 Uiso 1 1 calc R U . . .
C53 C 1.0242(4) 0.2258(4) 0.19071(16) 0.0283(10) Uani 1 1 d . . . . .
H53 H 1.1132 0.2201 0.1844 0.034 Uiso 1 1 calc R U . . .
C54 C 0.9524(4) 0.2935(4) 0.23036(16) 0.0273(10) Uani 1 1 d . . . . .
H54 H 0.9921 0.3332 0.2517 0.033 Uiso 1 1 calc R U . . .
C55 C 0.8218(4) 0.3041(3) 0.23926(15) 0.0243(9) Uani 1 1 d . . . . .
H55 H 0.7728 0.3526 0.2661 0.029 Uiso 1 1 calc R U . . .
C56 C 0.5527(4) 0.3904(3) 0.18137(14) 0.0186(8) Uani 1 1 d . . . . .
C57 C 0.4279(4) 0.4405(3) 0.18463(15) 0.0234(9) Uani 1 1 d . . . . .
H57 H 0.3632 0.4025 0.2058 0.028 Uiso 1 1 calc R U . . .
C58 C 0.3961(4) 0.5451(3) 0.15748(15) 0.0289(10) Uani 1 1 d . . . . .
H58 H 0.3104 0.5785 0.1606 0.035 Uiso 1 1 calc R U . . .
C59 C 0.4898(4) 0.6003(4) 0.12582(17) 0.0339(11) Uani 1 1 d . . . . .
H59 H 0.4686 0.6722 0.1075 0.041 Uiso 1 1 calc R U . . .
C60 C 0.6126(4) 0.5511(4) 0.12100(18) 0.0394(12) Uani 1 1 d . . . . .
H60 H 0.6766 0.588 0.0986 0.047 Uiso 1 1 calc R U . . .
C61 C 0.6446(4) 0.4470(4) 0.14883(16) 0.0302(10) Uani 1 1 d . . . . .
H61 H 0.7305 0.4143 0.1455 0.036 Uiso 1 1 calc R U . . .
C62 C 0.9479(7) -0.4032(6) 0.1726(3) 0.087(2) Uani 1 1 d . . . . .
H62A H 0.977 -0.3303 0.1775 0.13 Uiso 1 1 calc R U . . .
H62B H 0.9492 -0.4536 0.2049 0.13 Uiso 1 1 calc R U . . .
H62C H 0.8619 -0.387 0.1659 0.13 Uiso 1 1 calc R U . . .
C63 C 1.0300(6) -0.4604(6) 0.1278(3) 0.086(2) Uani 1 1 d . . . . .
H63A H 1.1146 -0.4838 0.1363 0.104 Uiso 1 1 calc R U . . .
H63B H 0.9972 -0.5316 0.1217 0.104 Uiso 1 1 calc R U . . .
C64 C 1.1335(6) -0.4358(6) 0.0362(3) 0.103(3) Uani 1 1 d . . . . .
H64A H 1.1163 -0.5129 0.0287 0.123 Uiso 1 1 calc R U . . .
H64B H 1.2182 -0.4449 0.0452 0.123 Uiso 1 1 calc R U . . .
C65 C 1.1285(6) -0.3529(6) -0.0131(3) 0.087(2) Uani 1 1 d . . . . .
H65A H 1.0462 -0.3481 -0.0232 0.131 Uiso 1 1 calc R U . . .
H65B H 1.1945 -0.382 -0.0427 0.131 Uiso 1 1 calc R U . . .
H65C H 1.1415 -0.2757 -0.0049 0.131 Uiso 1 1 calc R U . . .
P1 P 0.20910(9) 0.03429(8) 0.37431(4) 0.0138(2) Uani 1 1 d . . . . .
P2 P 0.48044(9) 0.07308(8) 0.14183(4) 0.0161(2) Uani 1 1 d . . . . .
P3 P 0.41480(9) 0.37541(8) 0.34343(4) 0.0169(2) Uani 1 1 d . . . . .
P4 P 0.59131(9) 0.25547(8) 0.21979(4) 0.0153(2) Uani 1 1 d . . . . .
Co1 Co 0.37778(4) 0.03070(4) 0.31134(2) 0.01379(12) Uani 1 1 d . . . . .
Co2 Co 0.50330(4) 0.09986(4) 0.22195(2) 0.01366(12) Uani 1 1 d . . . . .
Co3 Co 0.48322(4) 0.21950(4) 0.29935(2) 0.01331(12) Uani 1 1 d . . . . .
Se1 Se 0.31249(3) 0.19433(3) 0.26327(2) 0.01417(10) Uani 1 1 d . . . . .
N1 N 0.1502(3) 0.1659(2) 0.39565(11) 0.0160(7) Uani 1 1 d . . . . .
H1A H 0.2023 0.2177 0.3894 0.019 Uiso 1 1 calc R U . . .
N2 N 0.4463(3) 0.1980(3) 0.10893(11) 0.0201(7) Uani 1 1 d . . . . .
H2 H 0.4477 0.2602 0.126 0.024 Uiso 1 1 calc R U . . .
N3 N 0.2826(3) 0.4503(3) 0.32859(12) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.2445 0.4134 0.3094 0.026 Uiso 1 1 calc R U . . .
O1 O 0.3700(3) -0.1855(2) 0.26432(12) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.5603(2) -0.0572(2) 0.37833(11) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.7111(2) -0.0821(2) 0.23207(11) 0.0261(6) Uani 1 1 d . . . . .
O4 O 0.6992(2) 0.1598(2) 0.35056(10) 0.0234(6) Uani 1 1 d . . . . .
O5 O 1.0400(4) -0.3883(4) 0.08034(17) 0.0783(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.472(4) . ?
C1 C3 1.515(5) . ?
C1 C2 1.526(5) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C9 1.392(5) . ?
C4 C5 1.397(5) . ?
C4 P1 1.833(3) . ?
C5 C6 1.396(5) . ?
C5 H5 0.95 . ?
C6 C7 1.390(5) . ?
C6 H6 0.95 . ?
C7 C8 1.383(5) . ?
C7 H7 0.95 . ?
C8 C9 1.380(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C15 1.379(5) . ?
C10 C11 1.395(5) . ?
C10 P1 1.828(3) . ?
C11 C12 1.381(5) . ?
C11 H11 0.95 . ?
C12 C13 1.374(5) . ?
C12 H12 0.95 . ?
C13 C14 1.375(5) . ?
C13 H13 0.95 . ?
C14 C15 1.395(5) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 O1 1.153(4) . ?
C16 Co1 1.753(4) . ?
C17 O2 1.152(4) . ?
C17 Co1 1.769(4) . ?
C18 N2 1.465(4) . ?
C18 C19 1.515(6) . ?
C18 C20 1.526(6) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C26 1.387(5) . ?
C21 C22 1.396(5) . ?
C21 P2 1.824(4) . ?
C22 C23 1.386(6) . ?
C22 H22 0.95 . ?
C23 C24 1.379(6) . ?
C23 H23 0.95 . ?
C24 C25 1.379(6) . ?
C24 H24 0.95 . ?
C25 C26 1.389(6) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.388(5) . ?
C27 C32 1.389(5) . ?
C27 P2 1.841(4) . ?
C28 C29 1.392(5) . ?
C28 H28 0.95 . ?
C29 C30 1.370(6) . ?
C29 H29 0.95 . ?
C30 C31 1.387(6) . ?
C30 H30 0.95 . ?
C31 C32 1.384(5) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 O3 1.160(4) . ?
C33 Co2 1.746(4) . ?
C34 N3 1.471(5) . ?
C34 C35 1.521(5) . ?
C34 C36 1.521(6) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C42 1.385(5) . ?
C37 C38 1.395(5) . ?
C37 P3 1.849(4) . ?
C38 C39 1.394(5) . ?
C38 H38 0.95 . ?
C39 C40 1.367(5) . ?
C39 H39 0.95 . ?
C40 C41 1.390(6) . ?
C40 H40 0.95 . ?
C41 C42 1.375(5) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C43 C48 1.395(5) . ?
C43 C44 1.397(5) . ?
C43 P3 1.832(4) . ?
C44 C45 1.393(5) . ?
C44 H44 0.95 . ?
C45 C46 1.383(5) . ?
C45 H45 0.95 . ?
C46 C47 1.380(6) . ?
C46 H46 0.95 . ?
C47 C48 1.398(5) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 O4 1.155(4) . ?
C49 Co3 1.748(4) . ?
C50 C55 1.390(5) . ?
C50 C51 1.395(5) . ?
C50 P4 1.829(4) . ?
C51 C52 1.402(5) . ?
C51 H51 0.95 . ?
C52 C53 1.382(5) . ?
C52 H52 0.95 . ?
C53 C54 1.377(6) . ?
C53 H53 0.95 . ?
C54 C55 1.392(5) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
C56 C61 1.391(5) . ?
C56 C57 1.393(5) . ?
C56 P4 1.834(4) . ?
C57 C58 1.392(5) . ?
C57 H57 0.95 . ?
C58 C59 1.387(6) . ?
C58 H58 0.95 . ?
C59 C60 1.366(6) . ?
C59 H59 0.95 . ?
C60 C61 1.397(6) . ?
C60 H60 0.95 . ?
C61 H61 0.95 . ?
C62 C63 1.451(8) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 O5 1.422(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 O5 1.450(7) . ?
C64 C65 1.538(9) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
P1 N1 1.664(3) . ?
P1 Co1 2.1972(11) . ?
P2 N2 1.660(3) . ?
P2 Co2 2.1726(11) . ?
P3 N3 1.672(3) . ?
P3 Co3 2.1734(12) . ?
P4 Co2 2.1793(11) . ?
P4 Co3 2.1923(11) . ?
Co1 Se1 2.2946(7) . ?
Co1 Co2 2.5707(8) . ?
Co1 Co3 2.6162(8) . ?
Co2 Se1 2.3035(7) . ?
Co2 Co3 2.4723(8) . ?
Co3 Se1 2.3144(7) . ?
N1 H1A 0.88 . ?
N2 H2 0.88 . ?
N3 H3 0.88 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 111.1(3) . . ?
N1 C1 C2 110.1(3) . . ?
C3 C1 C2 111.2(3) . . ?
N1 C1 H1 108.1 . . ?
C3 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 118.9(3) . . ?
C9 C4 P1 118.3(3) . . ?
C5 C4 P1 122.8(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C15 C10 C11 118.3(3) . . ?
C15 C10 P1 122.1(3) . . ?
C11 C10 P1 119.1(3) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 121.0(4) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O1 C16 Co1 176.4(3) . . ?
O2 C17 Co1 171.6(3) . . ?
N2 C18 C19 112.4(3) . . ?
N2 C18 C20 109.2(3) . . ?
C19 C18 C20 111.1(3) . . ?
N2 C18 H18 108 . . ?
C19 C18 H18 108 . . ?
C20 C18 H18 108 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 P2 121.9(3) . . ?
C22 C21 P2 119.6(3) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 118.3(4) . . ?
C28 C27 P2 119.1(3) . . ?
C32 C27 P2 122.6(3) . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
O3 C33 Co2 179.8(4) . . ?
N3 C34 C35 109.2(3) . . ?
N3 C34 C36 112.8(3) . . ?
C35 C34 C36 110.8(3) . . ?
N3 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.4(4) . . ?
C42 C37 P3 121.2(3) . . ?
C38 C37 P3 120.4(3) . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C48 C43 C44 118.3(3) . . ?
C48 C43 P3 120.4(3) . . ?
C44 C43 P3 120.9(3) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47 120 . . ?
C48 C47 H47 120 . . ?
C43 C48 C47 121.0(4) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
O4 C49 Co3 177.2(3) . . ?
C55 C50 C51 118.9(3) . . ?
C55 C50 P4 121.8(3) . . ?
C51 C50 P4 119.3(3) . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.2(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.5(4) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C61 C56 C57 117.6(4) . . ?
C61 C56 P4 122.3(3) . . ?
C57 C56 P4 120.1(3) . . ?
C58 C57 C56 121.4(4) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C59 C58 C57 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C56 C61 C60 121.0(4) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 C63 C62 112.4(5) . . ?
O5 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
O5 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
O5 C64 C65 108.9(5) . . ?
O5 C64 H64A 109.9 . . ?
C65 C64 H64A 109.9 . . ?
O5 C64 H64B 109.9 . . ?
C65 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 P1 C10 105.77(16) . . ?
N1 P1 C4 105.49(15) . . ?
C10 P1 C4 102.43(16) . . ?
N1 P1 Co1 113.96(11) . . ?
C10 P1 Co1 112.10(12) . . ?
C4 P1 Co1 115.95(12) . . ?
N2 P2 C21 105.14(16) . . ?
N2 P2 C27 105.66(16) . . ?
C21 P2 C27 100.71(17) . . ?
N2 P2 Co2 111.47(11) . . ?
C21 P2 Co2 111.68(12) . . ?
C27 P2 Co2 120.68(12) . . ?
N3 P3 C43 105.41(16) . . ?
N3 P3 C37 106.78(17) . . ?
C43 P3 C37 101.20(16) . . ?
N3 P3 Co3 114.33(12) . . ?
C43 P3 Co3 111.56(13) . . ?
C37 P3 Co3 116.26(13) . . ?
C50 P4 C56 101.06(17) . . ?
C50 P4 Co2 119.82(13) . . ?
C56 P4 Co2 125.17(12) . . ?
C50 P4 Co3 119.96(12) . . ?
C56 P4 Co3 121.42(13) . . ?
Co2 P4 Co3 68.88(3) . . ?
C16 Co1 C17 101.82(17) . . ?
C16 Co1 P1 99.74(13) . . ?
C17 Co1 P1 98.57(12) . . ?
C16 Co1 Se1 113.23(12) . . ?
C17 Co1 Se1 137.90(12) . . ?
P1 Co1 Se1 97.75(3) . . ?
C16 Co1 Co2 88.32(13) . . ?
C17 Co1 Co2 104.43(12) . . ?
P1 Co1 Co2 153.53(3) . . ?
Se1 Co1 Co2 56.17(2) . . ?
C16 Co1 Co3 144.46(13) . . ?
C17 Co1 Co3 82.16(12) . . ?
P1 Co1 Co3 114.72(4) . . ?
Se1 Co1 Co3 55.77(2) . . ?
Co2 Co1 Co3 56.92(2) . . ?
C33 Co2 P2 99.86(12) . . ?
C33 Co2 P4 101.72(13) . . ?
P2 Co2 P4 108.43(4) . . ?
C33 Co2 Se1 146.06(12) . . ?
P2 Co2 Se1 105.50(3) . . ?
P4 Co2 Se1 91.36(4) . . ?
C33 Co2 Co3 104.56(12) . . ?
P2 Co2 Co3 153.13(4) . . ?
P4 Co2 Co3 55.81(3) . . ?
Se1 Co2 Co3 57.85(2) . . ?
C33 Co2 Co1 90.64(12) . . ?
P2 Co2 Co1 128.80(4) . . ?
P4 Co2 Co1 118.22(3) . . ?
Se1 Co2 Co1 55.84(2) . . ?
Co3 Co2 Co1 62.46(2) . . ?
C49 Co3 P3 94.17(12) . . ?
C49 Co3 P4 96.02(12) . . ?
P3 Co3 P4 112.52(4) . . ?
C49 Co3 Se1 157.77(12) . . ?
P3 Co3 Se1 102.76(3) . . ?
P4 Co3 Se1 90.74(3) . . ?
C49 Co3 Co2 110.16(12) . . ?
P3 Co3 Co2 153.13(4) . . ?
P4 Co3 Co2 55.31(3) . . ?
Se1 Co3 Co2 57.42(2) . . ?
C49 Co3 Co1 103.23(12) . . ?
P3 Co3 Co1 125.91(4) . . ?
P4 Co3 Co1 115.88(3) . . ?
Se1 Co3 Co1 55.058(19) . . ?
Co2 Co3 Co1 60.61(2) . . ?
Co1 Se1 Co2 67.99(2) . . ?
Co1 Se1 Co3 69.17(2) . . ?
Co2 Se1 Co3 64.74(2) . . ?
C1 N1 P1 128.1(2) . . ?
C1 N1 H1A 116 . . ?
P1 N1 H1A 116 . . ?
C18 N2 P2 130.2(3) . . ?
C18 N2 H2 114.9 . . ?
P2 N2 H2 114.9 . . ?
C34 N3 P3 131.0(3) . . ?
C34 N3 H3 114.5 . . ?
P3 N3 H3 114.5 . . ?
C63 O5 C64 114.4(5) . . ?


# END of CIF
_chemical_name_systematic        Co3Se(PPh2)(CO)4(Ph2PNHiPr)3
####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2014427'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington, Department of Chemistry
United States of America
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;

_audit_creation_date             2018-07-12T11:13:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C90 H102.68 Co6 N6 P6 Se8 Zn2.66'
_chemical_formula_sum            'C90 H102.68 Co6 N6 P6 Se8 Zn2.66'
_chemical_formula_weight         2613.58
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   18.8172(15)
_cell_length_b                   22.3972(16)
_cell_length_c                   25.035(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.286(4)
_cell_angle_gamma                90
_cell_volume                     10542.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9529
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       piece
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5154

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.733
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.667

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.044581
_diffrn_orient_matrix_ub_12      -0.003312
_diffrn_orient_matrix_ub_13      0.022916
_diffrn_orient_matrix_ub_21      0.017812
_diffrn_orient_matrix_ub_22      -0.031783
_diffrn_orient_matrix_ub_23      -0.024125
_diffrn_orient_matrix_ub_31      0.022889
_diffrn_orient_matrix_ub_32      0.031183
_diffrn_orient_matrix_ub_33      -0.022155
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_number            51744
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_coverage         0.999
_reflns_number_total             51716
_reflns_number_gt                39503
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+11.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         51716
_refine_ls_number_parameters     2168
_refine_ls_number_restraints     163
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.437(7)
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Zn Zn 0.2839 1.4301 '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'

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
C1 C 0.0872(5) 0.7783(4) 1.0883(4) 0.030(2) Uani 1 1 d . . . . .
H1 H 0.1321 0.7645 1.0721 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0330(6) 0.7265(4) 1.0850(4) 0.032(2) Uani 1 1 d . . . . .
H2A H -0.0113 0.7391 1.1009 0.048 Uiso 1 1 calc R U . . .
H2B H 0.0525 0.6919 1.1046 0.048 Uiso 1 1 calc R U . . .
H2C H 0.0234 0.7156 1.0475 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1047(6) 0.7948(5) 1.1478(4) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.1382 0.8283 1.1495 0.06 Uiso 1 1 calc R U . . .
H3B H 0.126 0.7602 1.1664 0.06 Uiso 1 1 calc R U . . .
H3C H 0.0608 0.8062 1.165 0.06 Uiso 1 1 calc R U . . .
C4 C 0.0873(5) 0.7724(4) 0.9632(3) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.0257(5) 0.7527(3) 0.9385(4) 0.031(2) Uani 1 1 d . . . . .
H5 H -0.0134 0.7793 0.9341 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0191(6) 0.6942(4) 0.9197(3) 0.042(2) Uani 1 1 d . . . . .
H6 H -0.0236 0.6808 0.902 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0781(6) 0.6558(4) 0.9278(4) 0.036(3) Uani 1 1 d . U . . .
H7 H 0.0739 0.6152 0.917 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1392(6) 0.6747(4) 0.9500(4) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.1787 0.6482 0.9527 0.063 Uiso 1 1 calc R U . . .
C9 C 0.1463(5) 0.7325(4) 0.9694(3) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.1896 0.7454 0.9865 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1827(5) 0.8618(4) 1.0050(4) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.2136(5) 0.8770(4) 1.0556(4) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.1849 0.8759 1.0859 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2848(5) 0.8935(5) 1.0624(5) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.3042 0.9028 1.097 0.08 Uiso 1 1 calc R U . . .
C13 C 0.3273(6) 0.8964(6) 1.0184(6) 0.083(4) Uani 1 1 d . . . . .
H13 H 0.3758 0.9079 1.0227 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2985(5) 0.8822(6) 0.9677(5) 0.076(4) Uani 1 1 d . . . . .
H14 H 0.3273 0.8843 0.9374 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2262(5) 0.8647(4) 0.9614(4) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.2072 0.8549 0.9268 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2036(5) 1.0578(4) 0.7634(4) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.1942 1.0311 0.7319 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2072(5) 1.1232(4) 0.7426(4) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.1652 1.1316 0.7195 0.043 Uiso 1 1 calc R U . . .
H17B H 0.2502 1.1283 0.7221 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2087 1.1508 0.773 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2728(5) 1.0375(4) 0.7915(4) 0.033(3) Uani 1 1 d . . . . .
H18A H 0.2845 1.0643 0.8216 0.049 Uiso 1 1 calc R U . . .
H18B H 0.3112 1.0385 0.7663 0.049 Uiso 1 1 calc R U . . .
H18C H 0.2672 0.9967 0.8049 0.049 Uiso 1 1 calc R U . . .
C19 C 0.1363(5) 0.9309(4) 0.7743(4) 0.0195(19) Uani 1 1 d . . . . .
C20 C 0.1693(5) 0.8965(4) 0.8152(4) 0.029(2) Uani 1 1 d . . . . .
H20 H 0.1584 0.9038 0.8513 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2181(5) 0.8516(4) 0.8035(4) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.2408 0.8294 0.8316 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2333(5) 0.8397(4) 0.7511(4) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.2667 0.8095 0.743 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1993(5) 0.8724(4) 0.7103(4) 0.034(3) Uani 1 1 d . . . . .
H23 H 0.2082 0.863 0.6742 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1531(5) 0.9182(4) 0.7212(4) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.1324 0.9412 0.6928 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0293(5) 1.0107(4) 0.7328(4) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.0206(5) 1.0689(4) 0.7130(4) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.0471 1.1007 0.7291 0.034 Uiso 1 1 calc R U . . .
C27 C -0.0261(6) 1.0803(5) 0.6704(5) 0.041(3) Uani 1 1 d . . . . .
H27 H -0.0316 1.1199 0.6572 0.05 Uiso 1 1 calc R U . . .
C28 C -0.0652(6) 1.0341(5) 0.6467(5) 0.044(3) Uani 1 1 d . . . . .
H28 H -0.0975 1.0421 0.6174 0.053 Uiso 1 1 calc R U . . .
C29 C -0.0572(6) 0.9772(4) 0.6654(4) 0.035(3) Uani 1 1 d . . . . .
H29 H -0.0839 0.9457 0.649 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0104(5) 0.9649(4) 0.7085(4) 0.028(2) Uani 1 1 d . . . . .
H30 H -0.0054 0.9252 0.7213 0.033 Uiso 1 1 calc R U . . .
C31 C -0.3146(4) 0.8879(4) 0.8022(4) 0.0387(19) Uani 1 1 d . U . . .
H31 H -0.3065 0.8442 0.7972 0.046 Uiso 1 1 calc R U . . .
C32 C -0.3311(6) 0.9159(6) 0.7468(4) 0.074(3) Uani 1 1 d . U . . .
H32A H -0.3357 0.9592 0.7505 0.111 Uiso 1 1 calc R U . . .
H32B H -0.3758 0.8993 0.7317 0.111 Uiso 1 1 calc R U . . .
H32C H -0.2924 0.9068 0.7231 0.111 Uiso 1 1 calc R U . . .
C33 C -0.3773(5) 0.8958(5) 0.8389(5) 0.060(3) Uani 1 1 d . U . . .
H33A H -0.3697 0.8709 0.8708 0.09 Uiso 1 1 calc R U . . .
H33B H -0.4214 0.8836 0.8198 0.09 Uiso 1 1 calc R U . . .
H33C H -0.3808 0.9378 0.8494 0.09 Uiso 1 1 calc R U . . .
C34 C -0.2374(5) 0.8169(4) 0.8950(4) 0.021(2) Uani 1 1 d . . . . .
C35 C -0.2568(5) 0.7636(4) 0.8742(4) 0.025(2) Uani 1 1 d . . . . .
H35 H -0.2392 0.7519 0.8407 0.03 Uiso 1 1 calc R U . . .
C36 C -0.3031(5) 0.7242(4) 0.9012(4) 0.034(3) Uani 1 1 d . . . . .
H36 H -0.3165 0.6866 0.8862 0.041 Uiso 1 1 calc R U . . .
C37 C -0.3279(5) 0.7427(4) 0.9500(4) 0.035(2) Uani 1 1 d . . . . .
H37 H -0.36 0.7181 0.9684 0.043 Uiso 1 1 calc R U . . .
C38 C -0.3057(5) 0.7977(4) 0.9723(5) 0.039(3) Uani 1 1 d . . . . .
H38 H -0.3213 0.8096 1.0063 0.047 Uiso 1 1 calc R U . . .
C39 C -0.2615(5) 0.8338(4) 0.9447(4) 0.025(2) Uani 1 1 d . . . . .
H39 H -0.247 0.8711 0.9596 0.03 Uiso 1 1 calc R U . . .
C40 C -0.1460(4) 0.8263(3) 0.8046(3) 0.0191(18) Uani 1 1 d . . . . .
C41 C -0.1037(4) 0.7768(3) 0.8199(3) 0.0230(17) Uani 1 1 d . . . . .
H41 H -0.1021 0.7638 0.8561 0.028 Uiso 1 1 calc R U . . .
C42 C -0.0644(4) 0.7470(3) 0.7824(3) 0.0308(19) Uani 1 1 d . . . . .
H42 H -0.0352 0.7141 0.793 0.037 Uiso 1 1 calc R U . . .
C43 C -0.0677(5) 0.7651(4) 0.7294(4) 0.035(2) Uani 1 1 d . . . . .
H43 H -0.0417 0.7443 0.7035 0.043 Uiso 1 1 calc R U . . .
C44 C -0.1093(5) 0.8140(4) 0.7146(4) 0.038(2) Uani 1 1 d . . . . .
H44 H -0.1119 0.8266 0.6783 0.046 Uiso 1 1 calc R U . . .
C45 C -0.1477(4) 0.8448(3) 0.7528(3) 0.0264(18) Uani 1 1 d . . . . .
H45 H -0.1751 0.8788 0.7424 0.032 Uiso 1 1 calc R U . . .
C46 C -0.0958(5) 0.9041(4) 1.1730(4) 0.024(2) Uani 1 1 d . . . . .
H46 H -0.1389 0.9259 1.1846 0.028 Uiso 1 1 calc R U . . .
C47 C -0.0333(5) 0.9252(4) 1.2068(4) 0.027(2) Uani 1 1 d . . . . .
H47A H 0.0089 0.902 1.1981 0.04 Uiso 1 1 calc R U . . .
H47B H -0.043 0.9197 1.2446 0.04 Uiso 1 1 calc R U . . .
H47C H -0.0248 0.9675 1.1997 0.04 Uiso 1 1 calc R U . . .
C48 C -0.1079(5) 0.8376(4) 1.1816(4) 0.030(2) Uani 1 1 d . . . . .
H48A H -0.1527 0.8256 1.1634 0.045 Uiso 1 1 calc R U . . .
H48B H -0.1103 0.8294 1.22 0.045 Uiso 1 1 calc R U . . .
H48C H -0.0685 0.8149 1.167 0.045 Uiso 1 1 calc R U . . .
C49 C -0.1030(5) 1.0390(4) 1.1316(4) 0.0173(19) Uani 1 1 d . . . . .
C50 C -0.0402(5) 1.0734(4) 1.1276(4) 0.022(2) Uani 1 1 d . . . . .
H50 H -0.0128 1.0702 1.0967 0.027 Uiso 1 1 calc R U . . .
C51 C -0.0189(5) 1.1112(4) 1.1680(4) 0.029(2) Uani 1 1 d . . . . .
H51 H 0.0233 1.134 1.1648 0.034 Uiso 1 1 calc R U . . .
C52 C -0.0571(5) 1.1168(4) 1.2129(4) 0.028(2) Uani 1 1 d . . . . .
H52 H -0.0405 1.1421 1.2412 0.033 Uiso 1 1 calc R U . . .
C53 C -0.1201(5) 1.0854(4) 1.2171(4) 0.030(2) Uani 1 1 d . . . . .
H53 H -0.1477 1.0902 1.2478 0.036 Uiso 1 1 calc R U . . .
C54 C -0.1428(5) 1.0470(4) 1.1767(4) 0.023(2) Uani 1 1 d . . . . .
H54 H -0.1861 1.0257 1.1797 0.027 Uiso 1 1 calc R U . . .
C55 C -0.2186(4) 0.9710(4) 1.0884(3) 0.0143(18) Uani 1 1 d . . . . .
C56 C -0.2518(5) 0.9161(4) 1.0951(4) 0.028(2) Uani 1 1 d . . . . .
H56 H -0.224 0.8807 1.0979 0.034 Uiso 1 1 calc R U . . .
C57 C -0.3251(6) 0.9129(5) 1.0976(4) 0.038(3) Uani 1 1 d . . . . .
H57 H -0.3477 0.8756 1.1028 0.045 Uiso 1 1 calc R U . . .
C58 C -0.3656(5) 0.9650(5) 1.0924(4) 0.040(3) Uani 1 1 d . U . . .
H58 H -0.4158 0.9632 1.0946 0.048 Uiso 1 1 calc R U . . .
C59 C -0.3334(5) 1.0180(5) 1.0842(4) 0.033(3) Uani 1 1 d . . . . .
H59 H -0.3616 1.0529 1.0798 0.04 Uiso 1 1 calc R U . . .
C60 C -0.2614(5) 1.0224(4) 1.0820(4) 0.025(2) Uani 1 1 d . . . . .
H60 H -0.24 1.0601 1.0763 0.03 Uiso 1 1 calc R U . . .
C61 C 0.2257(5) 1.1745(4) 0.9344(4) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.2201 1.2014 0.9659 0.038 Uiso 1 1 calc R U . . .
C62 C 0.2919(5) 1.1362(4) 0.9437(4) 0.044(3) Uani 1 1 d . . . . .
H62A H 0.2866 1.1115 0.9756 0.066 Uiso 1 1 calc R U . . .
H62B H 0.3337 1.162 0.9488 0.066 Uiso 1 1 calc R U . . .
H62C H 0.2981 1.1103 0.9126 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2329(5) 1.2124(4) 0.8843(4) 0.043(3) Uani 1 1 d . . . . .
H63A H 0.2359 1.1863 0.8531 0.064 Uiso 1 1 calc R U . . .
H63B H 0.2762 1.2367 0.888 0.064 Uiso 1 1 calc R U . . .
H63C H 0.1914 1.2386 0.8797 0.064 Uiso 1 1 calc R U . . .
C64 C 0.1673(4) 1.1148(4) 1.0381(3) 0.0258(18) Uani 1 1 d . . . . .
C65 C 0.1951(5) 1.0606(4) 1.0499(4) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.1804 1.0274 1.0286 0.04 Uiso 1 1 calc R U . . .
C66 C 0.2439(5) 1.0515(4) 1.0917(4) 0.041(2) Uani 1 1 d . . . . .
H66 H 0.2617 1.0126 1.0993 0.049 Uiso 1 1 calc R U . . .
C67 C 0.2665(5) 1.1000(4) 1.1224(4) 0.044(2) Uani 1 1 d . . . . .
H67 H 0.2995 1.0942 1.1517 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2419(4) 1.1552(4) 1.1109(4) 0.042(2) Uani 1 1 d . . . . .
H68 H 0.2587 1.1883 1.1316 0.05 Uiso 1 1 calc R U . . .
C69 C 0.1919(4) 1.1645(4) 1.0689(3) 0.0324(19) Uani 1 1 d . . . . .
H69 H 0.1745 1.2035 1.0611 0.039 Uiso 1 1 calc R U . . .
C70 C 0.0662(4) 1.1980(3) 0.9898(3) 0.0208(18) Uani 1 1 d . U . . .
C71 C 0.0595(4) 1.2387(3) 0.9488(3) 0.0276(18) Uani 1 1 d . . . . .
H71 H 0.0782 1.2293 0.9151 0.033 Uiso 1 1 calc R U . . .
C72 C 0.0263(5) 1.2931(3) 0.9556(4) 0.035(2) Uani 1 1 d . . . . .
H72 H 0.0215 1.3204 0.9267 0.042 Uiso 1 1 calc R U . . .
C73 C -0.0001(4) 1.3075(3) 1.0049(3) 0.0302(19) Uani 1 1 d . . . . .
H73 H -0.0208 1.3456 1.0103 0.036 Uiso 1 1 calc R U . . .
C74 C 0.0035(4) 1.2662(3) 1.0466(3) 0.0284(19) Uani 1 1 d . . . . .
H74 H -0.0161 1.2756 1.0799 0.034 Uiso 1 1 calc R U . . .
C75 C 0.0364(4) 1.2107(3) 1.0392(3) 0.0265(18) Uani 1 1 d . . . . .
H75 H 0.0385 1.182 1.0672 0.032 Uiso 1 1 calc R U . . .
C76 C -0.3130(6) 1.1125(4) 0.8150(5) 0.044(3) Uani 1 1 d . . . . .
H76 H -0.3025 1.1562 0.8171 0.053 Uiso 1 1 calc R U . . .
C77 C -0.3771(6) 1.1010(6) 0.8462(6) 0.069(4) Uani 1 1 d . U . . .
H77A H -0.3917 1.0593 0.8416 0.104 Uiso 1 1 calc R U . . .
H77B H -0.4158 1.1274 0.8335 0.104 Uiso 1 1 calc R U . . .
H77C H -0.3661 1.1089 0.8841 0.104 Uiso 1 1 calc R U . . .
C78 C -0.3263(7) 1.0961(6) 0.7545(5) 0.077(4) Uani 1 1 d . U . . .
H78A H -0.2828 1.103 0.7353 0.115 Uiso 1 1 calc R U . . .
H78B H -0.3647 1.121 0.7391 0.115 Uiso 1 1 calc R U . . .
H78C H -0.3399 1.0539 0.7514 0.115 Uiso 1 1 calc R U . . .
C79 C -0.2370(5) 1.1599(4) 0.9213(4) 0.022(2) Uani 1 1 d . . . . .
C80 C -0.2604(5) 1.1332(4) 0.9685(4) 0.025(2) Uani 1 1 d . . . . .
H80 H -0.2435 1.0946 0.9783 0.03 Uiso 1 1 calc R U . . .
C81 C -0.3066(5) 1.1617(4) 1.0004(4) 0.031(2) Uani 1 1 d . . . . .
H81 H -0.3224 1.1422 1.0315 0.037 Uiso 1 1 calc R U . . .
C82 C -0.3308(5) 1.2183(4) 0.9881(4) 0.029(2) Uani 1 1 d . . . . .
H82 H -0.3638 1.2375 1.0101 0.035 Uiso 1 1 calc R U . . .
C83 C -0.3061(5) 1.2469(4) 0.9428(4) 0.034(3) Uani 1 1 d . . . . .
H83 H -0.3205 1.2866 0.9349 0.04 Uiso 1 1 calc R U . . .
C84 C -0.2609(5) 1.2177(4) 0.9095(4) 0.025(2) Uani 1 1 d . . . . .
H84 H -0.2458 1.2371 0.8782 0.031 Uiso 1 1 calc R U . . .
C85 C -0.1468(5) 1.1719(3) 0.8315(4) 0.0265(17) Uani 1 1 d . U . . .
C86 C -0.1073(5) 1.2191(4) 0.8551(4) 0.0321(18) Uani 1 1 d . U . . .
H86 H -0.1034 1.2228 0.8929 0.038 Uiso 1 1 calc R U . . .
C87 C -0.0743(5) 1.2598(4) 0.8232(4) 0.0404(19) Uani 1 1 d . U . . .
H87 H -0.0495 1.2926 0.8392 0.048 Uiso 1 1 calc R U . . .
C88 C -0.0767(5) 1.2538(4) 0.7685(4) 0.046(2) Uani 1 1 d . U . . .
H88 H -0.0531 1.2819 0.7469 0.055 Uiso 1 1 calc R U . . .
C89 C -0.1141(5) 1.2063(4) 0.7450(4) 0.044(2) Uani 1 1 d . U . . .
H89 H -0.1162 1.2021 0.7072 0.052 Uiso 1 1 calc R U . . .
C90 C -0.1486(5) 1.1649(4) 0.7766(4) 0.0349(19) Uani 1 1 d . U . . .
H90 H -0.1732 1.1321 0.7605 0.042 Uiso 1 1 calc R U . . .
C101 C -0.7069(5) 1.6651(4) 1.0674(4) 0.0246(16) Uani 1 1 d . U . . .
H101 H -0.7146 1.6756 1.0288 0.029 Uiso 1 1 calc R U . . .
C102 C -0.6855(5) 1.7211(4) 1.0965(5) 0.052(3) Uani 1 1 d . U . . .
H10A H -0.6801 1.7127 1.1349 0.078 Uiso 1 1 calc R U . . .
H10B H -0.7222 1.7516 1.0904 0.078 Uiso 1 1 calc R U . . .
H10C H -0.6402 1.7355 1.0834 0.078 Uiso 1 1 calc R U . . .
C103 C -0.7755(5) 1.6404(4) 1.0864(4) 0.039(2) Uani 1 1 d . U . . .
H10D H -0.7832 1.6004 1.0714 0.059 Uiso 1 1 calc R U . . .
H10E H -0.8148 1.6666 1.0746 0.059 Uiso 1 1 calc R U . . .
H10F H -0.7732 1.6381 1.1255 0.059 Uiso 1 1 calc R U . . .
C104 C -0.6516(5) 1.5749(5) 0.9643(4) 0.042(3) Uani 1 1 d . . . . .
C105 C -0.7121(5) 1.5430(4) 0.9736(4) 0.041(2) Uani 1 1 d . . . . .
H105 H -0.7299 1.5414 1.0086 0.05 Uiso 1 1 calc R U . . .
C106 C -0.7468(6) 1.5134(5) 0.9326(4) 0.061(3) Uani 1 1 d . . . . .
H106 H -0.7887 1.4918 0.9401 0.073 Uiso 1 1 calc R U . . .
C107 C -0.7250(6) 1.5132(5) 0.8824(4) 0.060(3) Uani 1 1 d . . . . .
H107 H -0.7504 1.4919 0.855 0.072 Uiso 1 1 calc R U . . .
C108 C -0.6650(6) 1.5446(5) 0.8719(4) 0.060(3) Uani 1 1 d . . . . .
H108 H -0.6486 1.5451 0.8365 0.072 Uiso 1 1 calc R U . . .
C109 C -0.6273(5) 1.5758(5) 0.9119(4) 0.049(3) Uani 1 1 d . . . . .
H109 H -0.5856 1.5975 0.9039 0.059 Uiso 1 1 calc R U . . .
C110 C -0.5688(6) 1.6800(4) 0.9962(5) 0.053(2) Uani 1 1 d . U . . .
C111 C -0.5163(6) 1.7090(5) 1.0215(6) 0.064(3) Uani 1 1 d . U . . .
H111 H -0.4897 1.6887 1.0489 0.076 Uiso 1 1 calc R U . . .
C112 C -0.4971(6) 1.7700(5) 1.0097(7) 0.089(4) Uani 1 1 d . U . . .
H112 H -0.46 1.7902 1.0292 0.107 Uiso 1 1 calc R U . . .
C113 C -0.5350(8) 1.7967(5) 0.9693(6) 0.091(4) Uani 1 1 d . U . . .
H113 H -0.5221 1.8359 0.9592 0.11 Uiso 1 1 calc R U . . .
C114 C -0.5941(9) 1.7683(5) 0.9411(5) 0.097(4) Uani 1 1 d . U . . .
H114 H -0.621 1.7889 0.914 0.116 Uiso 1 1 calc R U . . .
C115 C -0.6103(6) 1.7098(5) 0.9547(5) 0.072(3) Uani 1 1 d . U . . .
H115 H -0.6487 1.6896 0.9366 0.086 Uiso 1 1 calc R U . . .
C116 C -0.3834(5) 1.3975(4) 0.8327(3) 0.021(2) Uani 1 1 d . . . . .
H116 H -0.3412 1.4201 0.8204 0.025 Uiso 1 1 calc R U . . .
C117 C -0.4497(5) 1.4200(5) 0.8007(4) 0.037(3) Uani 1 1 d . . . . .
H11A H -0.4923 1.4015 0.8147 0.055 Uiso 1 1 d R U . . .
H11B H -0.446 1.4093 0.763 0.055 Uiso 1 1 d R U . . .
H11C H -0.453 1.4635 0.8041 0.055 Uiso 1 1 d R U . . .
C118 C -0.3709(6) 1.3308(4) 0.8221(4) 0.031(2) Uani 1 1 d . . . . .
H11D H -0.3264 1.3181 0.8404 0.047 Uiso 1 1 calc R U . . .
H11E H -0.3678 1.3241 0.7835 0.047 Uiso 1 1 calc R U . . .
H11F H -0.4105 1.3075 0.8355 0.047 Uiso 1 1 calc R U . . .
C119 C -0.3732(5) 1.5299(4) 0.8729(4) 0.019(2) Uani 1 1 d . . . . .
C120 C -0.4366(5) 1.5619(4) 0.8747(4) 0.024(2) Uani 1 1 d . . . . .
H120 H -0.4649 1.5575 0.905 0.029 Uiso 1 1 calc R U . . .
C121 C -0.4598(5) 1.5998(4) 0.8341(4) 0.030(2) Uani 1 1 d . . . . .
H121 H -0.5033 1.621 0.8363 0.036 Uiso 1 1 calc R U . . .
C122 C -0.4165(6) 1.6065(4) 0.7885(4) 0.032(2) Uani 1 1 d . . . . .
H122 H -0.432 1.6311 0.7594 0.038 Uiso 1 1 calc R U . . .
C123 C -0.3538(5) 1.5777(4) 0.7873(4) 0.024(2) Uani 1 1 d . . . . .
H123 H -0.3246 1.5831 0.7576 0.029 Uiso 1 1 calc R U . . .
C124 C -0.3309(5) 1.5403(4) 0.8288(4) 0.022(2) Uani 1 1 d . . . . .
H124 H -0.2859 1.5213 0.8273 0.026 Uiso 1 1 calc R U . . .
C125 C -0.2576(5) 1.4617(4) 0.9179(4) 0.022(2) Uani 1 1 d . . . . .
C126 C -0.2260(5) 1.4070(4) 0.9109(4) 0.025(2) Uani 1 1 d . . . . .
H126 H -0.255 1.3725 0.9061 0.029 Uiso 1 1 calc R U . . .
C127 C -0.1520(5) 1.4013(5) 0.9108(4) 0.035(2) Uani 1 1 d . . . . .
H127 H -0.1313 1.3631 0.9066 0.042 Uiso 1 1 calc R U . . .
C128 C -0.1093(6) 1.4504(5) 0.9168(4) 0.041(3) Uani 1 1 d . . . . .
H128 H -0.0591 1.4465 0.9154 0.05 Uiso 1 1 calc R U . . .
C129 C -0.1403(6) 1.5072(5) 0.9252(4) 0.035(3) Uani 1 1 d . . . . .
H129 H -0.1113 1.5416 0.9305 0.042 Uiso 1 1 calc R U . . .
C130 C -0.2139(5) 1.5115(4) 0.9255(4) 0.023(2) Uani 1 1 d . . . . .
H130 H -0.2351 1.5494 0.931 0.028 Uiso 1 1 calc R U . . .
C131 C -0.1755(6) 1.6272(4) 1.1935(4) 0.044(3) Uani 1 1 d . . . . .
H131 H -0.1895 1.6703 1.1926 0.052 Uiso 1 1 calc R U . . .
C132 C -0.1063(6) 1.6207(6) 1.1650(6) 0.069(4) Uani 1 1 d . . . . .
H13A H -0.0938 1.5783 1.1627 0.104 Uiso 1 1 calc R U . . .
H13B H -0.0684 1.6421 1.1849 0.104 Uiso 1 1 calc R U . . .
H13C H -0.112 1.6374 1.1289 0.104 Uiso 1 1 calc R U . . .
C133 C -0.1670(7) 1.6091(5) 1.2490(5) 0.067(4) Uani 1 1 d . . . . .
H13D H -0.2121 1.6144 1.2666 0.1 Uiso 1 1 calc R U . . .
H13E H -0.1302 1.6337 1.267 0.1 Uiso 1 1 calc R U . . .
H13F H -0.1528 1.567 1.2508 0.1 Uiso 1 1 calc R U . . .
C134 C -0.2436(5) 1.6633(4) 1.0760(4) 0.023(2) Uani 1 1 d . . . . .
C135 C -0.2231(5) 1.6352(4) 1.0298(4) 0.027(2) Uani 1 1 d . . . . .
H135 H -0.2408 1.5965 1.0209 0.033 Uiso 1 1 calc R U . . .
C136 C -0.1764(5) 1.6639(4) 0.9964(4) 0.033(2) Uani 1 1 d . . . . .
H136 H -0.1619 1.6444 0.965 0.039 Uiso 1 1 calc R U . . .
C137 C -0.1507(6) 1.7210(4) 1.0087(4) 0.035(3) Uani 1 1 d . . . . .
H137 H -0.1201 1.7408 0.9852 0.042 Uiso 1 1 calc R U . . .
C138 C -0.1697(5) 1.7474(4) 1.0536(4) 0.032(2) Uani 1 1 d . U . . .
H138 H -0.1503 1.7854 1.0625 0.039 Uiso 1 1 calc R U . . .
C139 C -0.2168(5) 1.7211(4) 1.0878(4) 0.027(2) Uani 1 1 d . U . . .
H139 H -0.231 1.7417 1.1189 0.032 Uiso 1 1 calc R U . . .
C140 C -0.3394(5) 1.6808(4) 1.1607(4) 0.0312(16) Uani 1 1 d . U . . .
C141 C -0.3745(5) 1.7265(4) 1.1308(5) 0.047(2) Uani 1 1 d . U . . .
H141 H -0.3692 1.7292 1.0933 0.056 Uiso 1 1 calc R U . . .
C142 C -0.4171(6) 1.7677(5) 1.1570(5) 0.064(3) Uani 1 1 d . U . . .
H142 H -0.4434 1.7975 1.1378 0.077 Uiso 1 1 calc R U . . .
C143 C -0.4193(7) 1.7630(5) 1.2121(6) 0.077(3) Uani 1 1 d . U . . .
H143 H -0.4461 1.7921 1.2302 0.093 Uiso 1 1 calc R U . . .
C144 C -0.3860(7) 1.7200(5) 1.2423(5) 0.068(3) Uani 1 1 d . U . . .
H144 H -0.3892 1.7192 1.2801 0.082 Uiso 1 1 calc R U . . .
C145 C -0.3461(6) 1.6763(4) 1.2148(4) 0.051(2) Uani 1 1 d . U . . .
H145 H -0.3241 1.6442 1.234 0.062 Uiso 1 1 calc R U . . .
C146 C -0.6793(5) 1.5578(4) 1.2408(4) 0.023(2) Uani 1 1 d . . . . .
H146 H -0.6674 1.537 1.2754 0.027 Uiso 1 1 calc R U . . .
C147 C -0.6930(5) 1.6224(4) 1.2522(4) 0.031(2) Uani 1 1 d . . . . .
H14A H -0.6514 1.6397 1.2712 0.046 Uiso 1 1 calc R U . . .
H14B H -0.7346 1.6259 1.2744 0.046 Uiso 1 1 calc R U . . .
H14C H -0.702 1.6438 1.2185 0.046 Uiso 1 1 calc R U . . .
C148 C -0.7457(5) 1.5296(4) 1.2156(4) 0.033(2) Uani 1 1 d . . . . .
H14D H -0.7535 1.545 1.1791 0.049 Uiso 1 1 calc R U . . .
H14E H -0.7867 1.5395 1.2368 0.049 Uiso 1 1 calc R U . . .
H14F H -0.7397 1.4862 1.2144 0.049 Uiso 1 1 calc R U . . .
C149 C -0.6062(5) 1.4310(3) 1.2375(4) 0.0182(16) Uani 1 1 d . U . . .
C150 C -0.6227(5) 1.4223(4) 1.2895(4) 0.0228(17) Uani 1 1 d . U . . .
H150 H -0.5998 1.4462 1.3164 0.027 Uiso 1 1 calc R U . . .
C151 C -0.6720(5) 1.3794(4) 1.3045(4) 0.0304(19) Uani 1 1 d . U . . .
H151 H -0.6836 1.3751 1.3409 0.037 Uiso 1 1 calc R U . . .
C152 C -0.7035(5) 1.3436(4) 1.2656(4) 0.032(2) Uani 1 1 d . U . . .
H152 H -0.7372 1.3144 1.2752 0.038 Uiso 1 1 calc R U . . .
C153 C -0.6865(5) 1.3500(4) 1.2129(4) 0.0287(18) Uani 1 1 d . U . . .
H153 H -0.7074 1.3244 1.1864 0.034 Uiso 1 1 calc R U . . .
C154 C -0.6391(5) 1.3934(4) 1.1988(4) 0.0220(16) Uani 1 1 d . U . . .
H154 H -0.6284 1.3982 1.1622 0.026 Uiso 1 1 calc R U . . .
C155 C -0.5024(5) 1.5168(4) 1.2740(4) 0.020(2) Uani 1 1 d . . . . .
C156 C -0.4953(5) 1.5768(4) 1.2881(4) 0.028(2) Uani 1 1 d . . . . .
H156 H -0.5218 1.6063 1.2688 0.033 Uiso 1 1 calc R U . . .
C157 C -0.4497(6) 1.5934(4) 1.3302(4) 0.037(3) Uani 1 1 d . . . . .
H157 H -0.4471 1.634 1.3411 0.045 Uiso 1 1 calc R U . . .
C158 C -0.4089(6) 1.5519(5) 1.3561(4) 0.038(3) Uani 1 1 d . . . . .
H158 H -0.377 1.5637 1.3844 0.045 Uiso 1 1 calc R U . . .
C159 C -0.4135(6) 1.4926(4) 1.3414(4) 0.036(3) Uani 1 1 d . . . . .
H159 H -0.3848 1.4637 1.3599 0.044 Uiso 1 1 calc R U . . .
C160 C -0.4589(5) 1.4751(4) 1.3005(4) 0.028(2) Uani 1 1 d . . . . .
H160 H -0.4609 1.4343 1.2901 0.033 Uiso 1 1 calc R U . . .
C161 C -0.5594(5) 1.2692(4) 0.9221(4) 0.026(2) Uani 1 1 d . . . . .
H161 H -0.6032 1.2532 0.9384 0.031 Uiso 1 1 calc R U . . .
C162 C -0.5067(5) 1.2192(4) 0.9213(5) 0.039(3) Uani 1 1 d . . . . .
H16A H -0.5272 1.1857 0.9007 0.059 Uiso 1 1 calc R U . . .
H16B H -0.4951 1.2061 0.958 0.059 Uiso 1 1 calc R U . . .
H16C H -0.4634 1.2329 0.9047 0.059 Uiso 1 1 calc R U . . .
C163 C -0.5804(5) 1.2891(4) 0.8663(4) 0.030(2) Uani 1 1 d . . . . .
H16D H -0.538 1.302 0.8479 0.045 Uiso 1 1 calc R U . . .
H16E H -0.614 1.3225 0.8679 0.045 Uiso 1 1 calc R U . . .
H16F H -0.603 1.2559 0.8466 0.045 Uiso 1 1 calc R U . . .
C164 C -0.5321(5) 1.2597(3) 1.0541(3) 0.0214(19) Uani 1 1 d . . . . .
C165 C -0.4669(4) 1.2505(3) 1.0799(3) 0.0220(18) Uani 1 1 d . . . . .
H165 H -0.4345 1.2829 1.0836 0.026 Uiso 1 1 calc R U . . .
C166 C -0.4474(4) 1.1944(3) 1.1007(3) 0.0256(18) Uani 1 1 d . . . . .
H166 H -0.4027 1.1889 1.119 0.031 Uiso 1 1 calc R U . . .
C167 C -0.4949(4) 1.1469(3) 1.0941(3) 0.0276(19) Uani 1 1 d . . . . .
H167 H -0.482 1.1085 1.1073 0.033 Uiso 1 1 calc R U . . .
C168 C -0.5602(5) 1.1554(4) 1.0687(4) 0.032(2) Uani 1 1 d . . . . .
H168 H -0.5923 1.1228 1.0649 0.038 Uiso 1 1 calc R U . . .
C169 C -0.5797(4) 1.2109(3) 1.0485(3) 0.0228(17) Uani 1 1 d . . . . .
H169 H -0.625 1.2162 1.031 0.027 Uiso 1 1 calc R U . . .
C170 C -0.6495(4) 1.3334(3) 1.0216(3) 0.0240(18) Uani 1 1 d . . . . .
C171 C -0.6836(4) 1.3191(3) 1.0666(3) 0.0257(18) Uani 1 1 d . . . . .
H171 H -0.6564 1.3083 1.0979 0.031 Uiso 1 1 calc R U . . .
C172 C -0.7571(4) 1.3199(3) 1.0680(4) 0.034(2) Uani 1 1 d . . . . .
H172 H -0.7798 1.3104 1.1001 0.041 Uiso 1 1 calc R U . . .
C173 C -0.7976(5) 1.3347(4) 1.0220(4) 0.040(2) Uani 1 1 d . . . . .
H173 H -0.8481 1.3334 1.022 0.048 Uiso 1 1 calc R U . . .
C174 C -0.7640(5) 1.3511(4) 0.9774(4) 0.039(2) Uani 1 1 d . . . . .
H174 H -0.7914 1.3632 0.9466 0.046 Uiso 1 1 calc R U . . .
C175 C -0.6899(4) 1.3503(4) 0.9759(4) 0.030(2) Uani 1 1 d . . . . .
H175 H -0.667 1.3612 0.9442 0.036 Uiso 1 1 calc R U . . .
C176 C -0.1342(5) 1.4069(4) 1.1722(4) 0.040(2) Uani 1 1 d . . . . .
H176 H -0.1325 1.3624 1.1749 0.048 Uiso 1 1 calc R U . . .
C177 C -0.0945(5) 1.4261(5) 1.1229(5) 0.068(3) Uani 1 1 d . . . . .
H17D H -0.1148 1.4056 1.0912 0.102 Uiso 1 1 calc R U . . .
H17E H -0.0441 1.4157 1.1278 0.102 Uiso 1 1 calc R U . . .
H17F H -0.0991 1.4694 1.118 0.102 Uiso 1 1 calc R U . . .
C178 C -0.0998(5) 1.4325(5) 1.2209(4) 0.059(3) Uani 1 1 d . . . . .
H17G H -0.1034 1.4761 1.2196 0.088 Uiso 1 1 calc R U . . .
H17H H -0.0496 1.4208 1.2231 0.088 Uiso 1 1 calc R U . . .
H17I H -0.1236 1.4176 1.2524 0.088 Uiso 1 1 calc R U . . .
C179 C -0.3042(4) 1.3449(3) 1.2119(3) 0.0221(18) Uani 1 1 d . . . . .
C180 C -0.2797(5) 1.3668(4) 1.2616(3) 0.0310(19) Uani 1 1 d . . . . .
H180 H -0.2469 1.399 1.2631 0.037 Uiso 1 1 calc R U . . .
C181 C -0.3021(5) 1.3427(4) 1.3082(3) 0.040(2) Uani 1 1 d . . . . .
H181 H -0.2842 1.3575 1.3416 0.048 Uiso 1 1 calc R U . . .
C182 C -0.3521(5) 1.2958(4) 1.3061(4) 0.034(2) Uani 1 1 d . . . . .
H182 H -0.3691 1.2798 1.3383 0.041 Uiso 1 1 calc R U . . .
C183 C -0.3759(4) 1.2733(3) 1.2584(4) 0.030(2) Uani 1 1 d . . . . .
H183 H -0.4082 1.2407 1.2573 0.037 Uiso 1 1 calc R U . . .
C184 C -0.3527(4) 1.2984(3) 1.2100(3) 0.0247(18) Uani 1 1 d . . . . .
H184 H -0.3703 1.2834 1.1766 0.03 Uiso 1 1 calc R U . . .
C185 C -0.2378(4) 1.3189(3) 1.1135(4) 0.0170(19) Uani 1 1 d . . . . .
C186 C -0.2165(5) 1.3275(4) 1.0614(4) 0.024(2) Uani 1 1 d . . . . .
H186 H -0.2279 1.364 1.0436 0.029 Uiso 1 1 calc R U . . .
C187 C -0.1791(5) 1.2841(4) 1.0350(4) 0.027(2) Uani 1 1 d . . . . .
H187 H -0.1645 1.2915 0.9997 0.033 Uiso 1 1 calc R U . . .
C188 C -0.1631(5) 1.2306(4) 1.0591(4) 0.032(2) Uani 1 1 d . . . . .
H188 H -0.1386 1.2005 1.0404 0.039 Uiso 1 1 calc R U . . .
C189 C -0.1828(5) 1.2211(4) 1.1106(4) 0.029(2) Uani 1 1 d . . . . .
H189 H -0.171 1.1842 1.1275 0.034 Uiso 1 1 calc R U . . .
C190 C -0.2186(5) 1.2628(4) 1.1380(4) 0.023(2) Uani 1 1 d . . . . .
H190 H -0.2311 1.255 1.1738 0.028 Uiso 1 1 calc R U . . .
N1 N 0.0600(4) 0.8306(3) 1.0573(3) 0.0207(17) Uani 1 1 d . . . . .
H1A H 0.0282 0.8542 1.0712 0.025 Uiso 0.1125(12) 1 calc R U P A 2
N2 N 0.1436(4) 1.0517(3) 0.7991(3) 0.0206(17) Uani 1 1 d . . . . .
H2 H 0.1387 1.0782 0.8246 0.025 Uiso 0.1125(12) 1 calc R U P A 2
N3 N -0.2495(4) 0.9139(3) 0.8269(3) 0.0278(17) Uani 1 1 d . U . . .
H3 H -0.2435 0.9529 0.8259 0.033 Uiso 0.1125(12) 1 calc R U P A 2
N4 N -0.0879(4) 0.9159(3) 1.1152(3) 0.0190(17) Uani 1 1 d . . . . .
H4 H -0.0644 0.89 1.0962 0.023 Uiso 0.1125(12) 1 calc R U P A 2
N5 N 0.1621(4) 1.1351(3) 0.9281(3) 0.0275(18) Uani 1 1 d . . . . .
H5A H 0.1528 1.1172 0.8973 0.033 Uiso 0.1125(12) 1 calc R U P A 2
N6 N -0.2488(4) 1.0801(3) 0.8359(3) 0.0238(17) Uani 1 1 d . . . . .
H6A H -0.2433 1.0421 0.828 0.029 Uiso 0.1125(12) 1 calc R U P A 2
N7 N -0.6497(4) 1.6205(3) 1.0713(3) 0.0265(16) Uani 1 1 d . U . . .
H7A H -0.6431 1.6002 1.1012 0.032 Uiso 0.1125(12) 1 calc R U P A 2
N8 N -0.3891(4) 1.4084(3) 0.8910(3) 0.0168(16) Uani 1 1 d . . . . .
H8A H -0.4114 1.3822 0.9105 0.02 Uiso 0.1125(12) 1 calc R U P A 2
N9 N -0.2336(4) 1.5922(3) 1.1662(3) 0.0275(18) Uani 1 1 d . . . . .
H9A H -0.2358 1.5536 1.1726 0.033 Uiso 0.1125(12) 1 calc R U P A 2
N10 N -0.6188(4) 1.5501(3) 1.2049(3) 0.0190(17) Uani 1 1 d . . . . .
H10 H -0.6153 1.5745 1.1775 0.023 Uiso 0.1125(12) 1 calc R U P A 2
N11 N -0.5349(4) 1.3208(3) 0.9550(3) 0.0244(18) Uani 1 1 d . . . . .
H11G H -0.509 1.348 0.9395 0.029 Uiso 0.1125(12) 1 calc R U P A 2
N12 N -0.2102(4) 1.4259(3) 1.1664(3) 0.0264(18) Uani 1 1 d . . . . .
H12A H -0.2202 1.4637 1.1718 0.032 Uiso 0.1125(12) 1 calc R U P A 2
P1 P 0.08884(13) 0.84500(10) 0.99734(10) 0.0248(5) Uani 1 1 d . . . . .
P2 P 0.08484(13) 0.99662(9) 0.79278(10) 0.0162(5) Uani 1 1 d . . . . .
P3 P -0.18774(12) 0.87223(9) 0.85624(10) 0.0182(5) Uani 1 1 d . . . . .
P4 P -0.12182(13) 0.97648(9) 1.08510(10) 0.0153(5) Uani 1 1 d . . . . .
P5 P 0.10851(12) 1.12425(9) 0.97849(9) 0.0199(5) Uani 1 1 d . . . . .
P6 P -0.18701(12) 1.11510(9) 0.87407(10) 0.0181(5) Uani 1 1 d . . . . .
P7 P -0.59644(13) 1.60703(10) 1.02053(10) 0.0280(6) Uani 1 1 d . U . . .
P8 P -0.35453(12) 1.46889(10) 0.92012(10) 0.0162(5) Uani 1 1 d . . . . .
P9 P -0.29392(13) 1.62175(10) 1.12479(11) 0.0228(5) Uani 1 1 d . U . . .
P10 P -0.55712(13) 1.49701(9) 1.21469(10) 0.0164(5) Uani 1 1 d . . . . .
P11 P -0.55268(12) 1.33118(9) 1.01885(9) 0.0197(5) Uani 1 1 d . . . . .
P12 P -0.27715(12) 1.37989(9) 1.15032(9) 0.0172(5) Uani 1 1 d . . . . .
Co1 Co 0.02994(6) 0.91728(5) 0.95912(5) 0.0149(3) Uani 1 1 d . . . . .
Co2 Co 0.03372(6) 1.05278(5) 0.96189(5) 0.0142(2) Uani 1 1 d . . . . .
Co3 Co 0.02026(6) 0.99090(5) 0.86142(5) 0.0134(3) Uani 1 1 d . . . . .
Co4 Co -0.10746(6) 1.05334(4) 0.90453(5) 0.0133(2) Uani 1 1 d . . . . .
Co5 Co -0.10721(6) 0.92542(4) 0.89750(5) 0.0125(2) Uani 1 1 d . . . . .
Co6 Co -0.08586(6) 0.98412(4) 1.00436(5) 0.0125(3) Uani 1 1 d . . . . .
Co7 Co -0.51249(6) 1.54506(5) 1.04307(5) 0.0165(3) Uani 1 1 d . . . . .
Co8 Co -0.50060(6) 1.41047(5) 1.05039(5) 0.0138(2) Uani 1 1 d . . . . .
Co9 Co -0.39112(6) 1.48039(4) 1.00015(5) 0.0138(3) Uani 1 1 d . . . . .
Co10 Co -0.36375(6) 1.42631(5) 1.10881(5) 0.0130(2) Uani 1 1 d . . . . .
Co11 Co -0.36992(6) 1.55450(5) 1.09751(5) 0.0152(3) Uani 1 1 d . . . . .
Co12 Co -0.49281(6) 1.48836(5) 1.14549(5) 0.0139(3) Uani 1 1 d . . . . .
Zn1 Zn -0.01486(6) 0.88123(4) 1.07596(4) 0.0141(2) Uani 0.8875(12) 1 d . . P A
1
Zn2 Zn 0.14112(6) 1.08534(5) 0.86835(5) 0.0178(3) Uani 0.8875(12) 1 d . . P A 1
Zn3 Zn -0.23696(6) 0.99685(5) 0.83886(5) 0.0188(3) Uani 0.8875(12) 1 d . . P A
1
Zn4 Zn -0.62034(6) 1.57900(5) 1.13394(5) 0.0170(3) Uani 0.8875(12) 1 d . . P A
1
Zn5 Zn -0.46037(6) 1.37322(5) 0.93244(5) 0.0186(3) Uani 0.8875(12) 1 d . . P A
1
Zn6 Zn -0.23566(7) 1.50728(5) 1.16087(5) 0.0258(3) Uani 0.8875(12) 1 d . . P A
1
Se1 Se 0.03461(5) 0.98348(4) 1.03299(4) 0.01621(19) Uani 1 1 d . . . . .
Se2 Se 0.11422(5) 0.98415(3) 0.92513(4) 0.01579(19) Uani 1 1 d . . . . .
Se3 Se 0.00136(4) 1.09381(3) 0.87830(4) 0.01538(19) Uani 1 1 d . . . . .
Se4 Se -0.09785(5) 0.99311(3) 0.82699(4) 0.01470(19) Uani 1 1 d . . . . .
Se5 Se -0.18582(5) 0.98712(3) 0.94421(4) 0.01325(18) Uani 1 1 d . . . . .
Se6 Se -0.08308(4) 0.88099(3) 0.98085(3) 0.01363(18) Uani 1 1 d . . . . .
Se7 Se 0.00311(4) 0.88803(3) 0.87103(3) 0.01519(19) Uani 1 1 d . . . . .
Se8 Se -0.07630(4) 1.08744(3) 0.99066(4) 0.01495(18) Uani 1 1 d . . . . .
Se9 Se -0.58804(5) 1.47490(3) 1.08337(4) 0.01622(19) Uani 1 1 d . . . . .
Se10 Se -0.51231(5) 1.47310(4) 0.97424(4) 0.01699(19) Uani 1 1 d . . . . .
Se11 Se -0.38727(4) 1.37858(3) 1.02680(3) 0.01353(18) Uani 1 1 d . . . . .
Se12 Se -0.29032(5) 1.48895(3) 1.05810(4) 0.01416(19) Uani 1 1 d . . . . .
Se13 Se -0.37339(5) 1.49683(4) 1.17710(4) 0.01574(19) Uani 1 1 d . . . . .
Se14 Se -0.48049(5) 1.59109(3) 1.12480(4) 0.0179(2) Uani 1 1 d . . . . .
Se15 Se -0.40618(5) 1.58357(3) 1.01042(4) 0.0173(2) Uani 1 1 d . . . . .
Se16 Se -0.47045(4) 1.38624(3) 1.13932(3) 0.01421(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.484(10) . ?
C1 C2 1.545(13) . ?
C1 C3 1.557(14) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C5 1.364(13) . ?
C4 C9 1.428(11) . ?
C4 P1 1.837(8) . ?
C5 C6 1.395(12) . ?
C5 H5 0.95 . ?
C6 C7 1.414(14) . ?
C6 H6 0.95 . ?
C7 C8 1.326(15) . ?
C7 H7 0.95 . ?
C8 C9 1.389(12) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C15 1.391(12) . ?
C10 C11 1.414(13) . ?
C10 P1 1.808(9) . ?
C11 C12 1.395(13) . ?
C11 H11 0.95 . ?
C12 C13 1.389(16) . ?
C12 H12 0.95 . ?
C13 C14 1.397(17) . ?
C13 H13 0.95 . ?
C14 C15 1.417(14) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N2 1.473(11) . ?
C16 C18 1.525(13) . ?
C16 C17 1.558(12) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.406(13) . ?
C19 C24 1.407(12) . ?
C19 P2 1.831(9) . ?
C20 C21 1.400(12) . ?
C20 H20 0.95 . ?
C21 C22 1.378(13) . ?
C21 H21 0.95 . ?
C22 C23 1.392(13) . ?
C22 H22 0.95 . ?
C23 C24 1.380(13) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C30 1.393(13) . ?
C25 C26 1.402(12) . ?
C25 P2 1.823(10) . ?
C26 C27 1.380(14) . ?
C26 H26 0.95 . ?
C27 C28 1.389(15) . ?
C27 H27 0.95 . ?
C28 C29 1.365(15) . ?
C28 H28 0.95 . ?
C29 C30 1.392(14) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 N3 1.470(10) . ?
C31 C33 1.534(13) . ?
C31 C32 1.540(14) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.347(12) . ?
C34 C39 1.392(13) . ?
C34 P3 1.851(9) . ?
C35 C36 1.429(12) . ?
C35 H35 0.95 . ?
C36 C37 1.389(13) . ?
C36 H36 0.95 . ?
C37 C38 1.410(13) . ?
C37 H37 0.95 . ?
C38 C39 1.368(13) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C45 1.361(11) . ?
C40 C41 1.409(11) . ?
C40 P3 1.851(8) . ?
C41 C42 1.391(10) . ?
C41 H41 0.95 . ?
C42 C43 1.386(12) . ?
C42 H42 0.95 . ?
C43 C44 1.388(13) . ?
C43 H43 0.95 . ?
C44 C45 1.403(11) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 N4 1.485(11) . ?
C46 C47 1.496(13) . ?
C46 C48 1.524(12) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C54 1.390(12) . ?
C49 C50 1.419(12) . ?
C49 P4 1.845(9) . ?
C50 C51 1.365(12) . ?
C50 H50 0.95 . ?
C51 C52 1.363(14) . ?
C51 H51 0.95 . ?
C52 C53 1.387(14) . ?
C52 H52 0.95 . ?
C53 C54 1.383(13) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C56 1.391(12) . ?
C55 C60 1.411(12) . ?
C55 P4 1.831(8) . ?
C56 C57 1.386(13) . ?
C56 H56 0.95 . ?
C57 C58 1.396(14) . ?
C57 H57 0.95 . ?
C58 C59 1.352(14) . ?
C58 H58 0.95 . ?
C59 C60 1.360(14) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 N5 1.491(10) . ?
C61 C63 1.524(12) . ?
C61 C62 1.525(13) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C65 1.350(12) . ?
C64 C69 1.420(11) . ?
C64 P5 1.835(8) . ?
C65 C66 1.379(13) . ?
C65 H65 0.95 . ?
C66 C67 1.387(12) . ?
C66 H66 0.95 . ?
C67 C68 1.349(12) . ?
C67 H67 0.95 . ?
C68 C69 1.399(11) . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C70 C71 1.374(11) . ?
C70 C75 1.409(10) . ?
C70 P5 1.860(8) . ?
C71 C72 1.383(11) . ?
C71 H71 0.95 . ?
C72 C73 1.387(11) . ?
C72 H72 0.95 . ?
C73 C74 1.393(11) . ?
C73 H73 0.95 . ?
C74 C75 1.404(10) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 C77 1.485(16) . ?
C76 N6 1.486(12) . ?
C76 C78 1.569(17) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C84 1.396(11) . ?
C79 C80 1.410(12) . ?
C79 P6 1.839(9) . ?
C80 C81 1.361(13) . ?
C80 H80 0.95 . ?
C81 C82 1.377(12) . ?
C81 H81 0.95 . ?
C82 C83 1.398(13) . ?
C82 H82 0.95 . ?
C83 C84 1.380(13) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 C90 1.382(12) . ?
C85 C86 1.409(12) . ?
C85 P6 1.840(8) . ?
C86 C87 1.377(12) . ?
C86 H86 0.95 . ?
C87 C88 1.375(13) . ?
C87 H87 0.95 . ?
C88 C89 1.393(14) . ?
C88 H88 0.95 . ?
C89 C90 1.397(12) . ?
C89 H89 0.95 . ?
C90 H90 0.95 . ?
C101 N7 1.469(10) . ?
C101 C102 1.498(12) . ?
C101 C103 1.498(12) . ?
C101 H101 1 . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C104 C105 1.372(14) . ?
C104 C109 1.408(13) . ?
C104 P7 1.860(12) . ?
C105 C106 1.367(13) . ?
C105 H105 0.95 . ?
C106 C107 1.336(14) . ?
C106 H106 0.95 . ?
C107 C108 1.364(15) . ?
C107 H107 0.95 . ?
C108 C109 1.393(14) . ?
C108 H108 0.95 . ?
C109 H109 0.95 . ?
C110 C111 1.323(16) . ?
C110 C115 1.440(15) . ?
C110 P7 1.826(9) . ?
C111 C112 1.447(14) . ?
C111 H111 0.95 . ?
C112 C113 1.351(18) . ?
C112 H112 0.95 . ?
C113 C114 1.440(19) . ?
C113 H113 0.95 . ?
C114 C115 1.391(14) . ?
C114 H114 0.95 . ?
C115 H115 0.95 . ?
C116 N8 1.488(11) . ?
C116 C118 1.538(12) . ?
C116 C117 1.541(13) . ?
C116 H116 1 . ?
C117 H11A 0.98 . ?
C117 H11B 0.98 . ?
C117 H11C 0.98 . ?
C118 H11D 0.98 . ?
C118 H11E 0.98 . ?
C118 H11F 0.98 . ?
C119 C120 1.394(12) . ?
C119 C124 1.406(12) . ?
C119 P8 1.832(9) . ?
C120 C121 1.383(12) . ?
C120 H120 0.95 . ?
C121 C122 1.436(14) . ?
C121 H121 0.95 . ?
C122 C123 1.347(13) . ?
C122 H122 0.95 . ?
C123 C124 1.389(12) . ?
C123 H123 0.95 . ?
C124 H124 0.95 . ?
C125 C126 1.376(12) . ?
C125 C130 1.394(12) . ?
C125 P8 1.834(10) . ?
C126 C127 1.398(13) . ?
C126 H126 0.95 . ?
C127 C128 1.367(14) . ?
C127 H127 0.95 . ?
C128 C129 1.419(14) . ?
C128 H128 0.95 . ?
C129 C130 1.389(14) . ?
C129 H129 0.95 . ?
C130 H130 0.95 . ?
C131 C133 1.449(15) . ?
C131 N9 1.488(12) . ?
C131 C132 1.518(16) . ?
C131 H131 1 . ?
C132 H13A 0.98 . ?
C132 H13B 0.98 . ?
C132 H13C 0.98 . ?
C133 H13D 0.98 . ?
C133 H13E 0.98 . ?
C133 H13F 0.98 . ?
C134 C135 1.386(13) . ?
C134 C139 1.416(12) . ?
C134 P9 1.829(9) . ?
C135 C136 1.393(13) . ?
C135 H135 0.95 . ?
C136 C137 1.398(13) . ?
C136 H136 0.95 . ?
C137 C138 1.332(14) . ?
C137 H137 0.95 . ?
C138 C139 1.390(13) . ?
C138 H138 0.95 . ?
C139 H139 0.95 . ?
C140 C145 1.369(13) . ?
C140 C141 1.416(13) . ?
C140 P9 1.830(9) . ?
C141 C142 1.404(13) . ?
C141 H141 0.95 . ?
C142 C143 1.386(17) . ?
C142 H142 0.95 . ?
C143 C144 1.361(17) . ?
C143 H143 0.95 . ?
C144 C145 1.428(14) . ?
C144 H144 0.95 . ?
C145 H145 0.95 . ?
C146 N10 1.488(11) . ?
C146 C147 1.499(12) . ?
C146 C148 1.515(13) . ?
C146 H146 1 . ?
C147 H14A 0.98 . ?
C147 H14B 0.98 . ?
C147 H14C 0.98 . ?
C148 H14D 0.98 . ?
C148 H14E 0.98 . ?
C148 H14F 0.98 . ?
C149 C150 1.364(12) . ?
C149 C154 1.408(12) . ?
C149 P10 1.845(8) . ?
C150 C151 1.398(13) . ?
C150 H150 0.95 . ?
C151 C152 1.376(14) . ?
C151 H151 0.95 . ?
C152 C153 1.379(14) . ?
C152 H152 0.95 . ?
C153 C154 1.375(12) . ?
C153 H153 0.95 . ?
C154 H154 0.95 . ?
C155 C160 1.392(13) . ?
C155 C156 1.396(12) . ?
C155 P10 1.827(10) . ?
C156 C157 1.383(14) . ?
C156 H156 0.95 . ?
C157 C158 1.353(14) . ?
C157 H157 0.95 . ?
C158 C159 1.381(14) . ?
C158 H158 0.95 . ?
C159 C160 1.366(14) . ?
C159 H159 0.95 . ?
C160 H160 0.95 . ?
C161 N11 1.481(11) . ?
C161 C162 1.496(13) . ?
C161 C163 1.505(13) . ?
C161 H161 1 . ?
C162 H16A 0.98 . ?
C162 H16B 0.98 . ?
C162 H16C 0.98 . ?
C163 H16D 0.98 . ?
C163 H16E 0.98 . ?
C163 H16F 0.98 . ?
C164 C165 1.379(11) . ?
C164 C169 1.417(11) . ?
C164 P11 1.861(8) . ?
C165 C166 1.405(10) . ?
C165 H165 0.95 . ?
C166 C167 1.394(11) . ?
C166 H166 0.95 . ?
C167 C168 1.374(12) . ?
C167 H167 0.95 . ?
C168 C169 1.386(11) . ?
C168 H168 0.95 . ?
C169 H169 0.95 . ?
C170 C171 1.357(10) . ?
C170 C175 1.399(12) . ?
C170 P11 1.827(8) . ?
C171 C172 1.385(11) . ?
C171 H171 0.95 . ?
C172 C173 1.395(12) . ?
C172 H172 0.95 . ?
C173 C174 1.356(12) . ?
C173 H173 0.95 . ?
C174 C175 1.398(11) . ?
C174 H174 0.95 . ?
C175 H175 0.95 . ?
C176 C178 1.474(13) . ?
C176 N12 1.492(11) . ?
C176 C177 1.530(14) . ?
C176 H176 1 . ?
C177 H17D 0.98 . ?
C177 H17E 0.98 . ?
C177 H17F 0.98 . ?
C178 H17G 0.98 . ?
C178 H17H 0.98 . ?
C178 H17I 0.98 . ?
C179 C184 1.385(11) . ?
C179 C180 1.397(11) . ?
C179 P12 1.820(8) . ?
C180 C181 1.365(10) . ?
C180 H180 0.95 . ?
C181 C182 1.411(13) . ?
C181 H181 0.95 . ?
C182 C183 1.355(12) . ?
C182 H182 0.95 . ?
C183 C184 1.420(11) . ?
C183 H183 0.95 . ?
C184 H184 0.95 . ?
C185 C186 1.395(13) . ?
C185 C190 1.437(11) . ?
C185 P12 1.822(9) . ?
C186 C187 1.383(12) . ?
C186 H186 0.95 . ?
C187 C188 1.371(12) . ?
C187 H187 0.95 . ?
C188 C189 1.373(14) . ?
C188 H188 0.95 . ?
C189 C190 1.354(12) . ?
C189 H189 0.95 . ?
C190 H190 0.95 . ?
N1 P1 1.649(7) . ?
N1 Zn1 1.881(7) . ?
N1 H1A 0.88 . ?
N2 P2 1.660(7) . ?
N2 Zn2 1.893(8) . ?
N2 H2 0.88 . ?
N3 P3 1.642(8) . ?
N3 Zn3 1.894(7) . ?
N3 H3 0.88 . ?
N4 P4 1.668(7) . ?
N4 Zn1 1.887(7) . ?
N4 H4 0.88 . ?
N5 P5 1.663(8) . ?
N5 Zn2 1.895(7) . ?
N5 H5A 0.88 . ?
N6 P6 1.671(8) . ?
N6 Zn3 1.879(6) . ?
N6 H6A 0.88 . ?
N7 P7 1.676(8) . ?
N7 Zn4 1.887(7) . ?
N7 H7A 0.88 . ?
N8 P8 1.659(7) . ?
N8 Zn5 1.899(7) . ?
N8 H8A 0.88 . ?
N9 P9 1.646(8) . ?
N9 Zn6 1.906(7) . ?
N9 H9A 0.88 . ?
N10 P10 1.673(7) . ?
N10 Zn4 1.890(7) . ?
N10 H10 0.88 . ?
N11 P11 1.663(8) . ?
N11 Zn5 1.931(7) . ?
N11 H11G 0.88 . ?
N12 P12 1.665(7) . ?
N12 Zn6 1.889(7) . ?
N12 H12A 0.88 . ?
P1 Co1 2.163(2) . ?
P2 Co3 2.148(3) . ?
P2 Zn2 2.914(2) . ?
P3 Co5 2.158(2) . ?
P4 Co6 2.164(3) . ?
P5 Co2 2.161(2) . ?
P6 Co4 2.155(2) . ?
P7 Co7 2.161(2) . ?
P8 Co9 2.160(3) . ?
P9 Co11 2.169(3) . ?
P9 Zn6 2.917(3) . ?
P10 Co12 2.161(3) . ?
P11 Co8 2.162(2) . ?
P12 Co10 2.164(2) . ?
Co1 Se7 2.3364(15) . ?
Co1 Se6 2.3604(14) . ?
Co1 Se2 2.3644(14) . ?
Co1 Se1 2.3693(15) . ?
Co1 Co6 2.9100(16) . ?
Co1 Co3 2.9494(16) . ?
Co1 Co5 2.9590(16) . ?
Co2 Se3 2.3436(15) . ?
Co2 Se8 2.3507(15) . ?
Co2 Se1 2.3613(14) . ?
Co2 Se2 2.3697(14) . ?
Co2 Co3 2.8742(16) . ?
Co2 Co6 2.9579(16) . ?
Co2 Co4 2.9691(16) . ?
Co3 Se2 2.3383(15) . ?
Co3 Se7 2.3401(13) . ?
Co3 Se4 2.3520(15) . ?
Co3 Se3 2.3726(13) . ?
Co3 Co5 2.9820(16) . ?
Co4 Se8 2.3401(15) . ?
Co4 Se5 2.3404(14) . ?
Co4 Se3 2.3564(14) . ?
Co4 Se4 2.3767(14) . ?
Co4 Co5 2.8703(14) . ?
Co4 Co6 2.9554(16) . ?
Co5 Se4 2.3389(14) . ?
Co5 Se6 2.3399(14) . ?
Co5 Se7 2.3579(14) . ?
Co5 Se5 2.3670(14) . ?
Co5 Co6 2.9934(16) . ?
Co6 Se8 2.3474(12) . ?
Co6 Se1 2.3501(15) . ?
Co6 Se5 2.3632(15) . ?
Co6 Se6 2.3846(13) . ?
Co7 Se14 2.3482(16) . ?
Co7 Se15 2.3545(15) . ?
Co7 Se10 2.3595(15) . ?
Co7 Se9 2.3714(14) . ?
Co7 Co12 2.8721(17) . ?
Co7 Co9 2.9435(16) . ?
Co7 Co11 2.9678(17) . ?
Co8 Se16 2.3394(15) . ?
Co8 Se11 2.3466(15) . ?
Co8 Se9 2.3621(14) . ?
Co8 Se10 2.3699(14) . ?
Co8 Co9 2.9128(16) . ?
Co8 Co10 2.9319(17) . ?
Co8 Co12 2.9505(16) . ?
Co9 Se15 2.3438(12) . ?
Co9 Se12 2.3495(15) . ?
Co9 Se10 2.3514(15) . ?
Co9 Se11 2.3760(13) . ?
Co9 Co11 2.9629(17) . ?
Co10 Se13 2.3398(14) . ?
Co10 Se11 2.3412(14) . ?
Co10 Se16 2.3543(14) . ?
Co10 Se12 2.3727(14) . ?
Co10 Co11 2.8868(15) . ?
Co10 Co12 2.9750(16) . ?
Co11 Se12 2.3432(14) . ?
Co11 Se15 2.3504(16) . ?
Co11 Se14 2.3624(15) . ?
Co11 Se13 2.3777(15) . ?
Co12 Se16 2.3319(13) . ?
Co12 Se9 2.3448(15) . ?
Co12 Se13 2.3602(16) . ?
Co12 Se14 2.3718(13) . ?
Zn1 Se6 2.6597(14) . ?
Zn1 Se1 2.7108(13) . ?
Zn2 Se3 2.6584(15) . ?
Zn2 Se2 2.7332(14) . ?
Zn3 Se4 2.6476(15) . ?
Zn3 Se5 2.7797(15) . ?
Zn4 Se14 2.6643(15) . ?
Zn4 Se9 2.7332(14) . ?
Zn5 Se10 2.6714(14) . ?
Zn5 Se11 2.6886(15) . ?
Zn6 Se13 2.6497(16) . ?
Zn6 Se12 2.7632(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.6(8) . . ?
N1 C1 C3 111.6(8) . . ?
C2 C1 C3 110.0(8) . . ?
N1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.3(8) . . ?
C5 C4 P1 119.6(7) . . ?
C9 C4 P1 120.3(7) . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.6(10) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C8 C7 C6 121.9(9) . . ?
C8 C7 H7 119 . . ?
C6 C7 H7 119 . . ?
C7 C8 C9 120.9(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.8(10) . . ?
C8 C9 H9 120.6 . . ?
C4 C9 H9 120.6 . . ?
C15 C10 C11 117.2(9) . . ?
C15 C10 P1 122.0(8) . . ?
C11 C10 P1 120.6(7) . . ?
C12 C11 C10 122.2(10) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 119.7(12) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.7(11) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.9(10) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C10 C15 C14 121.3(11) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N2 C16 C18 110.7(8) . . ?
N2 C16 C17 109.6(7) . . ?
C18 C16 C17 112.8(7) . . ?
N2 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.8(8) . . ?
C20 C19 P2 118.7(7) . . ?
C24 C19 P2 122.8(7) . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.4(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 118.6(9) . . ?
C30 C25 P2 120.8(7) . . ?
C26 C25 P2 120.4(7) . . ?
C27 C26 C25 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.2(10) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.9(10) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C28 C29 C30 120.6(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.2(9) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N3 C31 C33 110.5(8) . . ?
N3 C31 C32 110.6(8) . . ?
C33 C31 C32 111.1(8) . . ?
N3 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.6(8) . . ?
C35 C34 P3 121.7(7) . . ?
C39 C34 P3 118.4(6) . . ?
C34 C35 C36 121.8(9) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 117.6(8) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C36 C37 C38 120.4(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.5(10) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C34 121.1(8) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C45 C40 C41 119.4(7) . . ?
C45 C40 P3 120.2(6) . . ?
C41 C40 P3 119.8(6) . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.0(8) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 119.4(8) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C45 120.4(9) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 120.5(8) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
N4 C46 C47 112.8(8) . . ?
N4 C46 C48 109.4(7) . . ?
C47 C46 C48 110.4(8) . . ?
N4 C46 H46 108 . . ?
C47 C46 H46 108 . . ?
C48 C46 H46 108 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.6(8) . . ?
C54 C49 P4 120.9(7) . . ?
C50 C49 P4 120.5(7) . . ?
C51 C50 C49 120.4(9) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 121.3(9) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 119.7(9) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.0(10) . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C53 C54 C49 121.0(9) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C56 C55 C60 118.5(8) . . ?
C56 C55 P4 121.1(7) . . ?
C60 C55 P4 120.3(7) . . ?
C57 C56 C55 120.2(9) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.6(9) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 120.1(10) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.4(10) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C55 120.1(9) . . ?
C59 C60 H60 120 . . ?
C55 C60 H60 120 . . ?
N5 C61 C63 110.0(8) . . ?
N5 C61 C62 109.2(7) . . ?
C63 C61 C62 109.9(8) . . ?
N5 C61 H61 109.2 . . ?
C63 C61 H61 109.2 . . ?
C62 C61 H61 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 118.2(8) . . ?
C65 C64 P5 119.8(7) . . ?
C69 C64 P5 121.6(6) . . ?
C64 C65 C66 122.6(9) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 H65 118.7 . . ?
C65 C66 C67 119.0(9) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C68 C67 C66 120.3(9) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.8(8) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C64 119.1(8) . . ?
C68 C69 H69 120.5 . . ?
C64 C69 H69 120.5 . . ?
C71 C70 C75 119.7(7) . . ?
C71 C70 P5 120.2(6) . . ?
C75 C70 P5 120.0(6) . . ?
C70 C71 C72 121.3(8) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C71 C72 C73 119.7(8) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C72 C73 C74 120.2(7) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 119.9(7) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C70 119.1(8) . . ?
C74 C75 H75 120.4 . . ?
C70 C75 H75 120.4 . . ?
C77 C76 N6 113.4(9) . . ?
C77 C76 C78 111.4(10) . . ?
N6 C76 C78 108.7(9) . . ?
C77 C76 H76 107.7 . . ?
N6 C76 H76 107.7 . . ?
C78 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 117.5(8) . . ?
C84 C79 P6 122.5(7) . . ?
C80 C79 P6 119.5(6) . . ?
C81 C80 C79 121.3(8) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C80 C81 C82 120.9(9) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C83 118.9(9) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C84 C83 C82 120.4(8) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C79 120.8(9) . . ?
C83 C84 H84 119.6 . . ?
C79 C84 H84 119.6 . . ?
C90 C85 C86 119.5(8) . . ?
C90 C85 P6 120.2(7) . . ?
C86 C85 P6 119.9(7) . . ?
C87 C86 C85 119.8(9) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C86 121.0(9) . . ?
C88 C87 H87 119.5 . . ?
C86 C87 H87 119.5 . . ?
C87 C88 C89 119.4(8) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C88 C89 C90 120.4(9) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C85 C90 C89 119.7(9) . . ?
C85 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
N7 C101 C102 110.7(8) . . ?
N7 C101 C103 111.5(7) . . ?
C102 C101 C103 111.9(8) . . ?
N7 C101 H101 107.5 . . ?
C102 C101 H101 107.5 . . ?
C103 C101 H101 107.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C105 C104 C109 118.0(10) . . ?
C105 C104 P7 121.0(7) . . ?
C109 C104 P7 120.4(9) . . ?
C106 C105 C104 120.0(10) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C107 C106 C105 123.5(13) . . ?
C107 C106 H106 118.2 . . ?
C105 C106 H106 118.2 . . ?
C106 C107 C108 117.9(11) . . ?
C106 C107 H107 121.1 . . ?
C108 C107 H107 121.1 . . ?
C107 C108 C109 121.5(10) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C108 C109 C104 119.1(10) . . ?
C108 C109 H109 120.4 . . ?
C104 C109 H109 120.4 . . ?
C111 C110 C115 119.4(10) . . ?
C111 C110 P7 119.9(9) . . ?
C115 C110 P7 120.2(9) . . ?
C110 C111 C112 123.7(12) . . ?
C110 C111 H111 118.2 . . ?
C112 C111 H111 118.2 . . ?
C113 C112 C111 116.2(13) . . ?
C113 C112 H112 121.9 . . ?
C111 C112 H112 121.9 . . ?
C112 C113 C114 123.1(11) . . ?
C112 C113 H113 118.4 . . ?
C114 C113 H113 118.4 . . ?
C115 C114 C113 117.9(12) . . ?
C115 C114 H114 121.1 . . ?
C113 C114 H114 121.1 . . ?
C114 C115 C110 119.7(13) . . ?
C114 C115 H115 120.2 . . ?
C110 C115 H115 120.2 . . ?
N8 C116 C118 110.3(7) . . ?
N8 C116 C117 111.5(7) . . ?
C118 C116 C117 110.7(8) . . ?
N8 C116 H116 108 . . ?
C118 C116 H116 108 . . ?
C117 C116 H116 108 . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C120 C119 C124 116.9(8) . . ?
C120 C119 P8 120.3(7) . . ?
C124 C119 P8 122.0(7) . . ?
C121 C120 C119 122.5(9) . . ?
C121 C120 H120 118.8 . . ?
C119 C120 H120 118.8 . . ?
C120 C121 C122 118.5(9) . . ?
C120 C121 H121 120.8 . . ?
C122 C121 H121 120.8 . . ?
C123 C122 C121 119.5(9) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C122 C123 C124 121.2(9) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 H123 119.4 . . ?
C123 C124 C119 121.3(9) . . ?
C123 C124 H124 119.4 . . ?
C119 C124 H124 119.4 . . ?
C126 C125 C130 118.3(9) . . ?
C126 C125 P8 121.1(7) . . ?
C130 C125 P8 120.5(7) . . ?
C125 C126 C127 121.0(9) . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C128 C127 C126 120.6(9) . . ?
C128 C127 H127 119.7 . . ?
C126 C127 H127 119.7 . . ?
C127 C128 C129 119.6(10) . . ?
C127 C128 H128 120.2 . . ?
C129 C128 H128 120.2 . . ?
C130 C129 C128 118.6(10) . . ?
C130 C129 H129 120.7 . . ?
C128 C129 H129 120.7 . . ?
C129 C130 C125 121.8(9) . . ?
C129 C130 H130 119.1 . . ?
C125 C130 H130 119.1 . . ?
C133 C131 N9 110.1(9) . . ?
C133 C131 C132 111.1(10) . . ?
N9 C131 C132 111.2(9) . . ?
C133 C131 H131 108.1 . . ?
N9 C131 H131 108.1 . . ?
C132 C131 H131 108.1 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C135 C134 C139 118.8(9) . . ?
C135 C134 P9 119.7(6) . . ?
C139 C134 P9 121.0(8) . . ?
C134 C135 C136 119.6(9) . . ?
C134 C135 H135 120.2 . . ?
C136 C135 H135 120.2 . . ?
C135 C136 C137 120.8(10) . . ?
C135 C136 H136 119.6 . . ?
C137 C136 H136 119.6 . . ?
C138 C137 C136 119.3(10) . . ?
C138 C137 H137 120.3 . . ?
C136 C137 H137 120.3 . . ?
C137 C138 C139 122.1(9) . . ?
C137 C138 H138 118.9 . . ?
C139 C138 H138 118.9 . . ?
C138 C139 C134 119.3(9) . . ?
C138 C139 H139 120.4 . . ?
C134 C139 H139 120.4 . . ?
C145 C140 C141 121.1(9) . . ?
C145 C140 P9 119.8(8) . . ?
C141 C140 P9 118.6(7) . . ?
C142 C141 C140 119.4(10) . . ?
C142 C141 H141 120.3 . . ?
C140 C141 H141 120.3 . . ?
C143 C142 C141 117.1(12) . . ?
C143 C142 H142 121.4 . . ?
C141 C142 H142 121.4 . . ?
C144 C143 C142 125.2(12) . . ?
C144 C143 H143 117.4 . . ?
C142 C143 H143 117.4 . . ?
C143 C144 C145 117.1(12) . . ?
C143 C144 H144 121.4 . . ?
C145 C144 H144 121.4 . . ?
C140 C145 C144 119.9(11) . . ?
C140 C145 H145 120.1 . . ?
C144 C145 H145 120.1 . . ?
N10 C146 C147 111.6(7) . . ?
N10 C146 C148 109.7(8) . . ?
C147 C146 C148 109.7(8) . . ?
N10 C146 H146 108.6 . . ?
C147 C146 H146 108.6 . . ?
C148 C146 H146 108.6 . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C146 C148 H14D 109.5 . . ?
C146 C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
C146 C148 H14F 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C150 C149 C154 117.4(8) . . ?
C150 C149 P10 123.0(7) . . ?
C154 C149 P10 118.6(7) . . ?
C149 C150 C151 122.2(9) . . ?
C149 C150 H150 118.9 . . ?
C151 C150 H150 118.9 . . ?
C152 C151 C150 118.8(10) . . ?
C152 C151 H151 120.6 . . ?
C150 C151 H151 120.6 . . ?
C151 C152 C153 120.5(9) . . ?
C151 C152 H152 119.8 . . ?
C153 C152 H152 119.8 . . ?
C154 C153 C152 119.8(9) . . ?
C154 C153 H153 120.1 . . ?
C152 C153 H153 120.1 . . ?
C153 C154 C149 121.2(9) . . ?
C153 C154 H154 119.4 . . ?
C149 C154 H154 119.4 . . ?
C160 C155 C156 118.5(9) . . ?
C160 C155 P10 121.8(7) . . ?
C156 C155 P10 119.0(7) . . ?
C157 C156 C155 120.2(9) . . ?
C157 C156 H156 119.9 . . ?
C155 C156 H156 119.9 . . ?
C158 C157 C156 120.2(9) . . ?
C158 C157 H157 119.9 . . ?
C156 C157 H157 119.9 . . ?
C157 C158 C159 120.4(10) . . ?
C157 C158 H158 119.8 . . ?
C159 C158 H158 119.8 . . ?
C160 C159 C158 120.3(10) . . ?
C160 C159 H159 119.8 . . ?
C158 C159 H159 119.8 . . ?
C159 C160 C155 120.3(9) . . ?
C159 C160 H160 119.9 . . ?
C155 C160 H160 119.9 . . ?
N11 C161 C162 113.6(8) . . ?
N11 C161 C163 110.4(7) . . ?
C162 C161 C163 111.0(9) . . ?
N11 C161 H161 107.2 . . ?
C162 C161 H161 107.2 . . ?
C163 C161 H161 107.2 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C165 C164 C169 118.6(7) . . ?
C165 C164 P11 120.9(6) . . ?
C169 C164 P11 119.9(6) . . ?
C164 C165 C166 121.4(8) . . ?
C164 C165 H165 119.3 . . ?
C166 C165 H165 119.3 . . ?
C167 C166 C165 118.8(8) . . ?
C167 C166 H166 120.6 . . ?
C165 C166 H166 120.6 . . ?
C168 C167 C166 120.5(7) . . ?
C168 C167 H167 119.8 . . ?
C166 C167 H167 119.8 . . ?
C167 C168 C169 120.8(8) . . ?
C167 C168 H168 119.6 . . ?
C169 C168 H168 119.6 . . ?
C168 C169 C164 119.9(8) . . ?
C168 C169 H169 120 . . ?
C164 C169 H169 120 . . ?
C171 C170 C175 119.0(7) . . ?
C171 C170 P11 121.9(6) . . ?
C175 C170 P11 119.1(6) . . ?
C170 C171 C172 121.5(8) . . ?
C170 C171 H171 119.3 . . ?
C172 C171 H171 119.3 . . ?
C171 C172 C173 119.8(8) . . ?
C171 C172 H172 120.1 . . ?
C173 C172 H172 120.1 . . ?
C174 C173 C172 119.1(8) . . ?
C174 C173 H173 120.5 . . ?
C172 C173 H173 120.5 . . ?
C173 C174 C175 121.2(9) . . ?
C173 C174 H174 119.4 . . ?
C175 C174 H174 119.4 . . ?
C174 C175 C170 119.4(8) . . ?
C174 C175 H175 120.3 . . ?
C170 C175 H175 120.3 . . ?
C178 C176 N12 110.9(8) . . ?
C178 C176 C177 110.3(8) . . ?
N12 C176 C177 109.8(8) . . ?
C178 C176 H176 108.6 . . ?
N12 C176 H176 108.6 . . ?
C177 C176 H176 108.6 . . ?
C176 C177 H17D 109.5 . . ?
C176 C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
C176 C177 H17F 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C176 C178 H17G 109.5 . . ?
C176 C178 H17H 109.5 . . ?
H17G C178 H17H 109.5 . . ?
C176 C178 H17I 109.5 . . ?
H17G C178 H17I 109.5 . . ?
H17H C178 H17I 109.5 . . ?
C184 C179 C180 119.2(7) . . ?
C184 C179 P12 120.0(6) . . ?
C180 C179 P12 120.7(6) . . ?
C181 C180 C179 121.3(8) . . ?
C181 C180 H180 119.3 . . ?
C179 C180 H180 119.3 . . ?
C180 C181 C182 119.4(8) . . ?
C180 C181 H181 120.3 . . ?
C182 C181 H181 120.3 . . ?
C183 C182 C181 120.4(8) . . ?
C183 C182 H182 119.8 . . ?
C181 C182 H182 119.8 . . ?
C182 C183 C184 120.2(8) . . ?
C182 C183 H183 119.9 . . ?
C184 C183 H183 119.9 . . ?
C179 C184 C183 119.6(8) . . ?
C179 C184 H184 120.2 . . ?
C183 C184 H184 120.2 . . ?
C186 C185 C190 116.4(8) . . ?
C186 C185 P12 120.4(6) . . ?
C190 C185 P12 122.7(7) . . ?
C187 C186 C185 121.3(8) . . ?
C187 C186 H186 119.3 . . ?
C185 C186 H186 119.3 . . ?
C188 C187 C186 120.8(9) . . ?
C188 C187 H187 119.6 . . ?
C186 C187 H187 119.6 . . ?
C187 C188 C189 119.1(9) . . ?
C187 C188 H188 120.4 . . ?
C189 C188 H188 120.4 . . ?
C190 C189 C188 121.8(9) . . ?
C190 C189 H189 119.1 . . ?
C188 C189 H189 119.1 . . ?
C189 C190 C185 120.5(9) . . ?
C189 C190 H190 119.7 . . ?
C185 C190 H190 119.7 . . ?
C1 N1 P1 120.7(6) . . ?
C1 N1 Zn1 126.3(6) . . ?
P1 N1 Zn1 112.6(4) . . ?
C1 N1 H1A 119.6 . . ?
P1 N1 H1A 119.6 . . ?
C16 N2 P2 122.4(6) . . ?
C16 N2 Zn2 124.4(6) . . ?
P2 N2 Zn2 110.0(4) . . ?
C16 N2 H2 118.8 . . ?
P2 N2 H2 118.8 . . ?
C31 N3 P3 121.7(6) . . ?
C31 N3 Zn3 123.5(6) . . ?
P3 N3 Zn3 113.9(4) . . ?
C31 N3 H3 119.1 . . ?
P3 N3 H3 119.1 . . ?
C46 N4 P4 122.3(6) . . ?
C46 N4 Zn1 122.6(6) . . ?
P4 N4 Zn1 111.9(4) . . ?
C46 N4 H4 118.9 . . ?
P4 N4 H4 118.9 . . ?
C61 N5 P5 121.0(6) . . ?
C61 N5 Zn2 124.9(6) . . ?
P5 N5 Zn2 113.6(4) . . ?
C61 N5 H5A 119.5 . . ?
P5 N5 H5A 119.5 . . ?
C76 N6 P6 120.6(6) . . ?
C76 N6 Zn3 126.3(6) . . ?
P6 N6 Zn3 111.3(4) . . ?
C76 N6 H6A 119.7 . . ?
P6 N6 H6A 119.7 . . ?
C101 N7 P7 122.0(6) . . ?
C101 N7 Zn4 125.4(6) . . ?
P7 N7 Zn4 112.2(4) . . ?
C101 N7 H7A 119 . . ?
P7 N7 H7A 119 . . ?
C116 N8 P8 121.5(6) . . ?
C116 N8 Zn5 123.2(6) . . ?
P8 N8 Zn5 111.9(4) . . ?
C116 N8 H8A 119.2 . . ?
P8 N8 H8A 119.2 . . ?
C131 N9 P9 123.5(6) . . ?
C131 N9 Zn6 124.8(6) . . ?
P9 N9 Zn6 110.2(4) . . ?
C131 N9 H9A 118.2 . . ?
P9 N9 H9A 118.2 . . ?
C146 N10 P10 122.5(6) . . ?
C146 N10 Zn4 123.0(6) . . ?
P10 N10 Zn4 111.4(4) . . ?
C146 N10 H10 118.8 . . ?
P10 N10 H10 118.8 . . ?
C161 N11 P11 125.0(6) . . ?
C161 N11 Zn5 121.7(6) . . ?
P11 N11 Zn5 111.8(4) . . ?
C161 N11 H11G 117.5 . . ?
P11 N11 H11G 117.5 . . ?
C176 N12 P12 124.1(5) . . ?
C176 N12 Zn6 121.4(5) . . ?
P12 N12 Zn6 113.1(4) . . ?
C176 N12 H12A 118 . . ?
P12 N12 H12A 118 . . ?
N1 P1 C10 107.4(4) . . ?
N1 P1 C4 104.6(4) . . ?
C10 P1 C4 103.3(4) . . ?
N1 P1 Co1 111.6(3) . . ?
C10 P1 Co1 111.8(3) . . ?
C4 P1 Co1 117.3(3) . . ?
N2 P2 C25 107.9(4) . . ?
N2 P2 C19 105.3(4) . . ?
C25 P2 C19 102.9(4) . . ?
N2 P2 Co3 111.4(3) . . ?
C25 P2 Co3 110.2(3) . . ?
C19 P2 Co3 118.4(3) . . ?
N2 P2 Zn2 37.6(3) . . ?
C25 P2 Zn2 126.8(3) . . ?
C19 P2 Zn2 122.0(3) . . ?
Co3 P2 Zn2 73.96(7) . . ?
N3 P3 C34 104.6(4) . . ?
N3 P3 C40 108.4(4) . . ?
C34 P3 C40 103.4(4) . . ?
N3 P3 Co5 111.8(3) . . ?
C34 P3 Co5 118.6(3) . . ?
C40 P3 Co5 109.3(3) . . ?
N4 P4 C55 106.8(4) . . ?
N4 P4 C49 105.8(4) . . ?
C55 P4 C49 100.8(4) . . ?
N4 P4 Co6 111.0(3) . . ?
C55 P4 Co6 113.4(3) . . ?
C49 P4 Co6 118.0(3) . . ?
N5 P5 C64 105.6(4) . . ?
N5 P5 C70 105.2(4) . . ?
C64 P5 C70 103.1(4) . . ?
N5 P5 Co2 111.8(3) . . ?
C64 P5 Co2 116.0(3) . . ?
C70 P5 Co2 114.0(3) . . ?
N6 P6 C79 105.2(4) . . ?
N6 P6 C85 106.6(4) . . ?
C79 P6 C85 103.2(4) . . ?
N6 P6 Co4 111.0(2) . . ?
C79 P6 Co4 119.3(3) . . ?
C85 P6 Co4 110.6(3) . . ?
N7 P7 C110 106.1(4) . . ?
N7 P7 C104 108.1(4) . . ?
C110 P7 C104 104.6(5) . . ?
N7 P7 Co7 111.7(3) . . ?
C110 P7 Co7 116.6(4) . . ?
C104 P7 Co7 109.2(3) . . ?
N8 P8 C119 105.3(4) . . ?
N8 P8 C125 106.8(4) . . ?
C119 P8 C125 102.2(4) . . ?
N8 P8 Co9 111.8(3) . . ?
C119 P8 Co9 116.7(3) . . ?
C125 P8 Co9 113.1(3) . . ?
N9 P9 C134 105.2(4) . . ?
N9 P9 C140 107.8(4) . . ?
C134 P9 C140 103.0(4) . . ?
N9 P9 Co11 110.4(3) . . ?
C134 P9 Co11 119.7(3) . . ?
C140 P9 Co11 109.9(3) . . ?
N9 P9 Zn6 37.8(2) . . ?
C134 P9 Zn6 117.1(3) . . ?
C140 P9 Zn6 131.3(3) . . ?
Co11 P9 Zn6 73.86(7) . . ?
N10 P10 C155 108.2(4) . . ?
N10 P10 C149 105.2(4) . . ?
C155 P10 C149 102.5(4) . . ?
N10 P10 Co12 110.7(3) . . ?
C155 P10 Co12 110.9(3) . . ?
C149 P10 Co12 118.6(3) . . ?
N11 P11 C170 106.2(4) . . ?
N11 P11 C164 106.8(4) . . ?
C170 P11 C164 101.2(4) . . ?
N11 P11 Co8 111.1(3) . . ?
C170 P11 Co8 113.7(3) . . ?
C164 P11 Co8 116.8(3) . . ?
N12 P12 C179 107.2(4) . . ?
N12 P12 C185 105.5(4) . . ?
C179 P12 C185 103.8(4) . . ?
N12 P12 Co10 111.5(3) . . ?
C179 P12 Co10 112.5(3) . . ?
C185 P12 Co10 115.6(3) . . ?
P1 Co1 Se7 107.18(8) . . ?
P1 Co1 Se6 95.21(8) . . ?
Se7 Co1 Se6 87.61(5) . . ?
P1 Co1 Se2 107.10(8) . . ?
Se7 Co1 Se2 87.74(5) . . ?
Se6 Co1 Se2 157.59(6) . . ?
P1 Co1 Se1 96.93(8) . . ?
Se7 Co1 Se1 155.80(6) . . ?
Se6 Co1 Se1 92.37(5) . . ?
Se2 Co1 Se1 83.11(5) . . ?
P1 Co1 Co6 126.24(8) . . ?
Se7 Co1 Co6 112.00(5) . . ?
Se6 Co1 Co6 52.55(4) . . ?
Se2 Co1 Co6 109.73(5) . . ?
Se1 Co1 Co6 51.63(4) . . ?
P1 Co1 Co3 143.01(8) . . ?
Se7 Co1 Co3 50.96(4) . . ?
Se6 Co1 Co3 110.93(5) . . ?
Se2 Co1 Co3 50.76(4) . . ?
Se1 Co1 Co3 107.25(5) . . ?
Co6 Co1 Co3 90.73(4) . . ?
P1 Co1 Co5 134.23(8) . . ?
Se7 Co1 Co5 51.25(4) . . ?
Se6 Co1 Co5 50.68(4) . . ?
Se2 Co1 Co5 110.91(5) . . ?
Se1 Co1 Co5 111.89(5) . . ?
Co6 Co1 Co5 61.32(4) . . ?
Co3 Co1 Co5 60.62(4) . . ?
P5 Co2 Se3 91.45(8) . . ?
P5 Co2 Se8 105.74(8) . . ?
Se3 Co2 Se8 86.76(5) . . ?
P5 Co2 Se1 110.92(8) . . ?
Se3 Co2 Se1 157.61(6) . . ?
Se8 Co2 Se1 88.05(5) . . ?
P5 Co2 Se2 97.68(8) . . ?
Se3 Co2 Se2 93.14(5) . . ?
Se8 Co2 Se2 156.57(6) . . ?
Se1 Co2 Se2 83.16(5) . . ?
P5 Co2 Co3 124.02(8) . . ?
Se3 Co2 Co3 52.91(4) . . ?
Se8 Co2 Co3 112.29(5) . . ?
Se1 Co2 Co3 109.90(5) . . ?
Se2 Co2 Co3 51.88(4) . . ?
P5 Co2 Co6 144.59(8) . . ?
Se3 Co2 Co6 110.52(5) . . ?
Se8 Co2 Co6 50.93(4) . . ?
Se1 Co2 Co6 50.94(4) . . ?
Se2 Co2 Co6 108.03(5) . . ?
Co3 Co2 Co6 91.26(4) . . ?
P5 Co2 Co4 130.79(8) . . ?
Se3 Co2 Co4 51.01(4) . . ?
Se8 Co2 Co4 50.57(4) . . ?
Se1 Co2 Co4 110.28(5) . . ?
Se2 Co2 Co4 112.85(5) . . ?
Co3 Co2 Co4 62.15(4) . . ?
Co6 Co2 Co4 59.82(4) . . ?
P2 Co3 Se2 96.49(8) . . ?
P2 Co3 Se7 103.04(7) . . ?
Se2 Co3 Se7 88.27(5) . . ?
P2 Co3 Se4 105.19(9) . . ?
Se2 Co3 Se4 158.29(7) . . ?
Se7 Co3 Se4 85.77(5) . . ?
P2 Co3 Se3 100.27(7) . . ?
Se2 Co3 Se3 93.21(5) . . ?
Se7 Co3 Se3 156.33(6) . . ?
Se4 Co3 Se3 84.18(5) . . ?
P2 Co3 Co2 129.68(8) . . ?
Se2 Co3 Co2 52.87(4) . . ?
Se7 Co3 Co2 113.11(5) . . ?
Se4 Co3 Co2 111.08(5) . . ?
Se3 Co3 Co2 52.00(4) . . ?
P2 Co3 Co1 132.74(8) . . ?
Se2 Co3 Co1 51.55(4) . . ?
Se7 Co3 Co1 50.84(4) . . ?
Se4 Co3 Co1 110.00(5) . . ?
Se3 Co3 Co1 113.59(5) . . ?
Co2 Co3 Co1 62.84(4) . . ?
P2 Co3 Co5 139.40(8) . . ?
Se2 Co3 Co5 110.92(5) . . ?
Se7 Co3 Co5 50.86(4) . . ?
Se4 Co3 Co5 50.34(4) . . ?
Se3 Co3 Co5 107.20(5) . . ?
Co2 Co3 Co5 90.91(5) . . ?
Co1 Co3 Co5 59.85(4) . . ?
P6 Co4 Se8 105.15(8) . . ?
P6 Co4 Se5 96.69(8) . . ?
Se8 Co4 Se5 87.40(5) . . ?
P6 Co4 Se3 104.69(8) . . ?
Se8 Co4 Se3 86.71(5) . . ?
Se5 Co4 Se3 158.62(6) . . ?
P6 Co4 Se4 98.61(8) . . ?
Se8 Co4 Se4 155.99(6) . . ?
Se5 Co4 Se4 93.26(5) . . ?
Se3 Co4 Se4 84.00(5) . . ?
P6 Co4 Co5 128.45(8) . . ?
Se8 Co4 Co5 112.41(5) . . ?
Se5 Co4 Co5 52.85(4) . . ?
Se3 Co4 Co5 111.30(5) . . ?
Se4 Co4 Co5 51.91(4) . . ?
P6 Co4 Co6 134.92(8) . . ?
Se8 Co4 Co6 51.03(4) . . ?
Se5 Co4 Co6 51.42(4) . . ?
Se3 Co4 Co6 110.22(5) . . ?
Se4 Co4 Co6 112.37(5) . . ?
Co5 Co4 Co6 61.82(4) . . ?
P6 Co4 Co2 140.28(8) . . ?
Se8 Co4 Co2 50.89(4) . . ?
Se5 Co4 Co2 111.02(5) . . ?
Se3 Co4 Co2 50.63(4) . . ?
Se4 Co4 Co2 107.27(5) . . ?
Co5 Co4 Co2 91.25(4) . . ?
Co6 Co4 Co2 59.90(4) . . ?
P3 Co5 Se4 93.96(8) . . ?
P3 Co5 Se6 107.44(8) . . ?
Se4 Co5 Se6 158.59(6) . . ?
P3 Co5 Se7 106.18(8) . . ?
Se4 Co5 Se7 85.67(5) . . ?
Se6 Co5 Se7 87.59(5) . . ?
P3 Co5 Se5 96.78(8) . . ?
Se4 Co5 Se5 93.54(5) . . ?
Se6 Co5 Se5 84.87(5) . . ?
Se7 Co5 Se5 157.03(6) . . ?
P3 Co5 Co4 125.27(8) . . ?
Se4 Co5 Co4 53.11(4) . . ?
Se6 Co5 Co4 111.75(5) . . ?
Se7 Co5 Co4 112.05(5) . . ?
Se5 Co5 Co4 52.01(4) . . ?
P3 Co5 Co1 142.81(8) . . ?
Se4 Co5 Co1 110.07(5) . . ?
Se6 Co5 Co1 51.29(4) . . ?
Se7 Co5 Co1 50.60(4) . . ?
Se5 Co5 Co1 109.13(5) . . ?
Co4 Co5 Co1 91.90(4) . . ?
P3 Co5 Co3 133.19(8) . . ?
Se4 Co5 Co3 50.72(4) . . ?
Se6 Co5 Co3 110.46(5) . . ?
Se7 Co5 Co3 50.34(4) . . ?
Se5 Co5 Co3 112.87(5) . . ?
Co4 Co5 Co3 62.03(4) . . ?
Co1 Co5 Co3 59.53(4) . . ?
P3 Co5 Co6 137.46(8) . . ?
Se4 Co5 Co6 112.24(5) . . ?
Se6 Co5 Co6 51.35(4) . . ?
Se7 Co5 Co6 108.59(5) . . ?
Se5 Co5 Co6 50.68(4) . . ?
Co4 Co5 Co6 60.49(4) . . ?
Co1 Co5 Co6 58.53(4) . . ?
Co3 Co5 Co6 88.50(4) . . ?
P4 Co6 Se8 104.07(7) . . ?
P4 Co6 Se1 92.77(8) . . ?
Se8 Co6 Se1 88.39(5) . . ?
P4 Co6 Se5 109.08(8) . . ?
Se8 Co6 Se5 86.70(5) . . ?
Se1 Co6 Se5 158.14(7) . . ?
P4 Co6 Se6 99.48(7) . . ?
Se8 Co6 Se6 156.39(7) . . ?
Se1 Co6 Se6 92.24(5) . . ?
Se5 Co6 Se6 83.97(5) . . ?
P4 Co6 Co1 126.14(8) . . ?
Se8 Co6 Co1 112.79(5) . . ?
Se1 Co6 Co1 52.23(4) . . ?
Se5 Co6 Co1 110.85(5) . . ?
Se6 Co6 Co1 51.80(4) . . ?
P4 Co6 Co4 142.55(8) . . ?
Se8 Co6 Co4 50.80(4) . . ?
Se1 Co6 Co4 111.08(5) . . ?
Se5 Co6 Co4 50.73(4) . . ?
Se6 Co6 Co4 107.64(5) . . ?
Co1 Co6 Co4 91.18(5) . . ?
P4 Co6 Co2 130.36(8) . . ?
Se8 Co6 Co2 51.03(4) . . ?
Se1 Co6 Co2 51.28(4) . . ?
Se5 Co6 Co2 110.72(5) . . ?
Se6 Co6 Co2 112.98(5) . . ?
Co1 Co6 Co2 62.32(4) . . ?
Co4 Co6 Co2 60.28(4) . . ?
P4 Co6 Co5 139.84(8) . . ?
Se8 Co6 Co5 108.10(5) . . ?
Se1 Co6 Co5 111.31(5) . . ?
Se5 Co6 Co5 50.80(4) . . ?
Se6 Co6 Co5 50.03(4) . . ?
Co1 Co6 Co5 60.14(4) . . ?
Co4 Co6 Co5 57.69(4) . . ?
Co2 Co6 Co5 89.08(4) . . ?
P7 Co7 Se14 96.02(9) . . ?
P7 Co7 Se15 107.25(8) . . ?
Se14 Co7 Se15 87.12(5) . . ?
P7 Co7 Se10 105.69(9) . . ?
Se14 Co7 Se10 158.20(6) . . ?
Se15 Co7 Se10 88.33(5) . . ?
P7 Co7 Se9 95.30(8) . . ?
Se14 Co7 Se9 93.29(5) . . ?
Se15 Co7 Se9 157.30(6) . . ?
Se10 Co7 Se9 82.90(5) . . ?
P7 Co7 Co12 125.73(9) . . ?
Se14 Co7 Co12 52.89(4) . . ?
Se15 Co7 Co12 113.01(6) . . ?
Se10 Co7 Co12 110.24(5) . . ?
Se9 Co7 Co12 52.06(4) . . ?
P7 Co7 Co9 142.24(9) . . ?
Se14 Co7 Co9 111.01(5) . . ?
Se15 Co7 Co9 51.05(4) . . ?
Se10 Co7 Co9 51.21(4) . . ?
Se9 Co7 Co9 108.43(5) . . ?
Co12 Co7 Co9 91.95(5) . . ?
P7 Co7 Co11 135.42(9) . . ?
Se14 Co7 Co11 51.16(4) . . ?
Se15 Co7 Co11 50.83(4) . . ?
Se10 Co7 Co11 110.88(5) . . ?
Se9 Co7 Co11 113.46(5) . . ?
Co12 Co7 Co11 62.58(4) . . ?
Co9 Co7 Co11 60.16(4) . . ?
P11 Co8 Se16 104.25(8) . . ?
P11 Co8 Se11 93.52(8) . . ?
Se16 Co8 Se11 88.88(5) . . ?
P11 Co8 Se9 108.50(8) . . ?
Se16 Co8 Se9 87.41(5) . . ?
Se11 Co8 Se9 157.90(6) . . ?
P11 Co8 Se10 99.57(8) . . ?
Se16 Co8 Se10 156.08(6) . . ?
Se11 Co8 Se10 91.95(5) . . ?
Se9 Co8 Se10 82.87(5) . . ?
P11 Co8 Co9 127.01(8) . . ?
Se16 Co8 Co9 112.76(5) . . ?
Se11 Co8 Co9 52.38(4) . . ?
Se9 Co8 Co9 109.70(5) . . ?
Se10 Co8 Co9 51.62(4) . . ?
P11 Co8 Co10 131.13(8) . . ?
Se16 Co8 Co10 51.57(4) . . ?
Se11 Co8 Co10 51.20(4) . . ?
Se9 Co8 Co10 111.21(5) . . ?
Se10 Co8 Co10 112.41(5) . . ?
Co9 Co8 Co10 61.85(4) . . ?
P11 Co8 Co12 141.94(8) . . ?
Se16 Co8 Co12 50.72(4) . . ?
Se11 Co8 Co12 111.51(5) . . ?
Se9 Co8 Co12 50.92(4) . . ?
Se10 Co8 Co12 107.41(5) . . ?
Co9 Co8 Co12 91.00(4) . . ?
Co10 Co8 Co12 60.76(4) . . ?
P8 Co9 Se15 105.29(8) . . ?
P8 Co9 Se12 107.64(8) . . ?
Se15 Co9 Se12 87.13(5) . . ?
P8 Co9 Se10 94.44(8) . . ?
Se15 Co9 Se10 88.77(5) . . ?
Se12 Co9 Se10 157.84(7) . . ?
P8 Co9 Se11 97.98(7) . . ?
Se15 Co9 Se11 156.61(7) . . ?
Se12 Co9 Se11 83.69(5) . . ?
Se10 Co9 Se11 91.67(5) . . ?
P8 Co9 Co8 126.42(8) . . ?
Se15 Co9 Co8 113.08(5) . . ?
Se12 Co9 Co8 110.17(5) . . ?
Se10 Co9 Co8 52.19(4) . . ?
Se11 Co9 Co8 51.46(4) . . ?
P8 Co9 Co7 132.69(8) . . ?
Se15 Co9 Co7 51.37(4) . . ?
Se12 Co9 Co7 110.70(5) . . ?
Se10 Co9 Co7 51.45(4) . . ?
Se11 Co9 Co7 112.65(5) . . ?
Co8 Co9 Co7 62.26(4) . . ?
P8 Co9 Co11 142.42(8) . . ?
Se15 Co9 Co11 50.96(4) . . ?
Se12 Co9 Co11 50.75(4) . . ?
Se10 Co9 Co11 111.29(5) . . ?
Se11 Co9 Co11 107.76(5) . . ?
Co8 Co9 Co11 91.16(5) . . ?
Co7 Co9 Co11 60.33(4) . . ?
P12 Co10 Se13 93.00(8) . . ?
P12 Co10 Se11 108.31(8) . . ?
Se13 Co10 Se11 158.67(6) . . ?
P12 Co10 Se16 107.26(8) . . ?
Se13 Co10 Se16 85.89(5) . . ?
Se11 Co10 Se16 88.66(5) . . ?
P12 Co10 Se12 95.61(8) . . ?
Se13 Co10 Se12 93.19(5) . . ?
Se11 Co10 Se12 83.94(5) . . ?
Se16 Co10 Se12 157.14(6) . . ?
P12 Co10 Co11 123.48(8) . . ?
Se13 Co10 Co11 52.87(4) . . ?
Se11 Co10 Co11 111.26(5) . . ?
Se16 Co10 Co11 112.30(5) . . ?
Se12 Co10 Co11 51.79(4) . . ?
P12 Co10 Co8 144.21(8) . . ?
Se13 Co10 Co8 110.73(5) . . ?
Se11 Co10 Co8 51.37(4) . . ?
Se16 Co10 Co8 51.12(4) . . ?
Se12 Co10 Co8 108.86(5) . . ?
Co11 Co10 Co8 92.31(4) . . ?
P12 Co10 Co12 133.21(8) . . ?
Se13 Co10 Co12 51.03(4) . . ?
Se11 Co10 Co12 110.84(5) . . ?
Se16 Co10 Co12 50.26(4) . . ?
Se12 Co10 Co12 112.89(5) . . ?
Co11 Co10 Co12 62.32(4) . . ?
Co8 Co10 Co12 59.93(4) . . ?
P9 Co11 Se12 98.23(8) . . ?
P9 Co11 Se15 105.26(9) . . ?
Se12 Co11 Se15 87.12(5) . . ?
P9 Co11 Se14 104.20(8) . . ?
Se12 Co11 Se14 157.57(6) . . ?
Se15 Co11 Se14 86.89(5) . . ?
P9 Co11 Se13 98.81(9) . . ?
Se12 Co11 Se13 92.98(5) . . ?
Se15 Co11 Se13 155.67(6) . . ?
Se14 Co11 Se13 83.81(5) . . ?
P9 Co11 Co10 129.53(8) . . ?
Se12 Co11 Co10 52.72(4) . . ?
Se15 Co11 Co10 112.06(5) . . ?
Se14 Co11 Co10 110.43(5) . . ?
Se13 Co11 Co10 51.68(4) . . ?
P9 Co11 Co9 135.54(9) . . ?
Se12 Co11 Co9 50.94(4) . . ?
Se15 Co11 Co9 50.77(4) . . ?
Se14 Co11 Co9 109.94(5) . . ?
Se13 Co11 Co9 112.20(5) . . ?
Co10 Co11 Co9 61.77(4) . . ?
P9 Co11 Co7 140.07(8) . . ?
Se12 Co11 Co7 110.08(5) . . ?
Se15 Co11 Co7 50.95(4) . . ?
Se14 Co11 Co7 50.74(4) . . ?
Se13 Co11 Co7 106.96(5) . . ?
Co10 Co11 Co7 90.36(4) . . ?
Co9 Co11 Co7 59.51(4) . . ?
P10 Co12 Se16 104.44(7) . . ?
P10 Co12 Se9 96.07(8) . . ?
Se16 Co12 Se9 88.00(5) . . ?
P10 Co12 Se13 106.26(9) . . ?
Se16 Co12 Se13 85.93(5) . . ?
Se9 Co12 Se13 157.66(7) . . ?
P10 Co12 Se14 98.67(7) . . ?
Se16 Co12 Se14 156.58(7) . . ?
Se9 Co12 Se14 93.37(5) . . ?
Se13 Co12 Se14 83.99(5) . . ?
P10 Co12 Co7 128.30(8) . . ?
Se16 Co12 Co7 113.06(5) . . ?
Se9 Co12 Co7 52.91(4) . . ?
Se13 Co12 Co7 110.55(5) . . ?
Se14 Co12 Co7 52.15(4) . . ?
P10 Co12 Co8 133.52(8) . . ?
Se16 Co12 Co8 50.94(4) . . ?
Se9 Co12 Co8 51.44(4) . . ?
Se13 Co12 Co8 109.51(5) . . ?
Se14 Co12 Co8 113.55(5) . . ?
Co7 Co12 Co8 62.65(4) . . ?
P10 Co12 Co10 141.20(8) . . ?
Se16 Co12 Co10 50.93(4) . . ?
Se9 Co12 Co10 110.30(5) . . ?
Se13 Co12 Co10 50.43(4) . . ?
Se14 Co12 Co10 107.32(5) . . ?
Co7 Co12 Co10 90.50(5) . . ?
Co8 Co12 Co10 59.31(4) . . ?
N1 Zn1 N4 160.8(3) . . ?
N1 Zn1 Se6 96.7(2) . . ?
N4 Zn1 Se6 97.6(2) . . ?
N1 Zn1 Se1 97.9(2) . . ?
N4 Zn1 Se1 97.4(2) . . ?
Se6 Zn1 Se1 78.90(4) . . ?
N2 Zn2 N5 161.0(3) . . ?
N2 Zn2 Se3 100.1(2) . . ?
N5 Zn2 Se3 93.4(2) . . ?
N2 Zn2 Se2 99.1(2) . . ?
N5 Zn2 Se2 96.5(2) . . ?
Se3 Zn2 Se2 78.81(4) . . ?
N2 Zn2 P2 32.4(2) . . ?
N5 Zn2 P2 166.6(2) . . ?
Se3 Zn2 P2 76.95(6) . . ?
Se2 Zn2 P2 72.67(6) . . ?
N6 Zn3 N3 162.3(3) . . ?
N6 Zn3 Se4 98.2(2) . . ?
N3 Zn3 Se4 93.9(2) . . ?
N6 Zn3 Se5 98.7(2) . . ?
N3 Zn3 Se5 96.3(2) . . ?
Se4 Zn3 Se5 78.33(4) . . ?
N7 Zn4 N10 160.6(3) . . ?
N7 Zn4 Se14 97.8(2) . . ?
N10 Zn4 Se14 97.9(2) . . ?
N7 Zn4 Se9 95.6(2) . . ?
N10 Zn4 Se9 98.5(2) . . ?
Se14 Zn4 Se9 78.95(4) . . ?
N8 Zn5 N11 161.7(3) . . ?
N8 Zn5 Se10 98.2(2) . . ?
N11 Zn5 Se10 96.5(2) . . ?
N8 Zn5 Se11 96.5(2) . . ?
N11 Zn5 Se11 97.0(2) . . ?
Se10 Zn5 Se11 78.50(4) . . ?
N12 Zn6 N9 162.4(3) . . ?
N12 Zn6 Se13 98.7(2) . . ?
N9 Zn6 Se13 95.4(3) . . ?
N12 Zn6 Se12 90.5(2) . . ?
N9 Zn6 Se12 102.7(2) . . ?
Se13 Zn6 Se12 78.44(4) . . ?
N12 Zn6 P9 164.2(2) . . ?
N9 Zn6 P9 32.0(2) . . ?
Se13 Zn6 P9 76.55(6) . . ?
Se12 Zn6 P9 73.80(6) . . ?
Co6 Se1 Co2 77.78(5) . . ?
Co6 Se1 Co1 76.14(5) . . ?
Co2 Se1 Co1 79.87(5) . . ?
Co6 Se1 Zn1 77.52(4) . . ?
Co2 Se1 Zn1 149.57(5) . . ?
Co1 Se1 Zn1 77.20(4) . . ?
Co3 Se2 Co1 77.68(5) . . ?
Co3 Se2 Co2 75.25(5) . . ?
Co1 Se2 Co2 79.80(5) . . ?
Co3 Se2 Zn2 75.07(4) . . ?
Co1 Se2 Zn2 148.57(5) . . ?
Co2 Se2 Zn2 78.39(4) . . ?
Co2 Se3 Co4 78.35(5) . . ?
Co2 Se3 Co3 75.09(5) . . ?
Co4 Se3 Co3 79.28(4) . . ?
Co2 Se3 Zn2 80.38(5) . . ?
Co4 Se3 Zn2 150.76(5) . . ?
Co3 Se3 Zn2 76.00(4) . . ?
Co5 Se4 Co3 78.94(5) . . ?
Co5 Se4 Co4 74.98(5) . . ?
Co3 Se4 Co4 79.29(5) . . ?
Co5 Se4 Zn3 80.28(5) . . ?
Co3 Se4 Zn3 152.07(6) . . ?
Co4 Se4 Zn3 77.44(5) . . ?
Co4 Se5 Co6 77.85(5) . . ?
Co4 Se5 Co5 75.14(5) . . ?
Co6 Se5 Co5 78.52(5) . . ?
Co4 Se5 Zn3 75.39(5) . . ?
Co6 Se5 Zn3 147.51(5) . . ?
Co5 Se5 Zn3 77.09(4) . . ?
Co5 Se6 Co1 78.03(5) . . ?
Co5 Se6 Co6 78.63(4) . . ?
Co1 Se6 Co6 75.65(4) . . ?
Co5 Se6 Zn1 150.12(5) . . ?
Co1 Se6 Zn1 78.38(5) . . ?
Co6 Se6 Zn1 77.98(4) . . ?
Co1 Se7 Co3 78.20(5) . . ?
Co1 Se7 Co5 78.15(5) . . ?
Co3 Se7 Co5 78.80(4) . . ?
Co4 Se8 Co6 78.17(4) . . ?
Co4 Se8 Co2 78.54(5) . . ?
Co6 Se8 Co2 78.04(5) . . ?
Co12 Se9 Co8 77.64(5) . . ?
Co12 Se9 Co7 75.03(5) . . ?
Co8 Se9 Co7 79.53(5) . . ?
Co12 Se9 Zn4 76.18(4) . . ?
Co8 Se9 Zn4 148.64(5) . . ?
Co7 Se9 Zn4 77.29(4) . . ?
Co9 Se10 Co7 77.34(5) . . ?
Co9 Se10 Co8 76.19(5) . . ?
Co7 Se10 Co8 79.61(5) . . ?
Co9 Se10 Zn5 78.48(4) . . ?
Co7 Se10 Zn5 150.38(5) . . ?
Co8 Se10 Zn5 78.22(4) . . ?
Co10 Se11 Co8 77.43(5) . . ?
Co10 Se11 Co9 79.09(5) . . ?
Co8 Se11 Co9 76.16(5) . . ?
Co10 Se11 Zn5 149.68(5) . . ?
Co8 Se11 Zn5 78.26(5) . . ?
Co9 Se11 Zn5 77.72(4) . . ?
Co11 Se12 Co9 78.30(5) . . ?
Co11 Se12 Co10 75.49(5) . . ?
Co9 Se12 Co10 79.00(5) . . ?
Co11 Se12 Zn6 74.65(5) . . ?
Co9 Se12 Zn6 148.05(6) . . ?
Co10 Se12 Zn6 78.03(5) . . ?
Co10 Se13 Co12 78.54(5) . . ?
Co10 Se13 Co11 75.45(5) . . ?
Co12 Se13 Co11 79.64(5) . . ?
Co10 Se13 Zn6 80.95(5) . . ?
Co12 Se13 Zn6 151.61(6) . . ?
Co11 Se13 Zn6 76.33(5) . . ?
Co7 Se14 Co11 78.10(5) . . ?
Co7 Se14 Co12 74.96(5) . . ?
Co11 Se14 Co12 79.72(5) . . ?
Co7 Se14 Zn4 79.07(5) . . ?
Co11 Se14 Zn4 150.91(5) . . ?
Co12 Se14 Zn4 77.12(4) . . ?
Co9 Se15 Co11 78.27(5) . . ?
Co9 Se15 Co7 77.58(5) . . ?
Co11 Se15 Co7 78.22(5) . . ?
Co12 Se16 Co8 78.34(5) . . ?
Co12 Se16 Co10 78.82(5) . . ?
Co8 Se16 Co10 77.31(5) . . ?


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#                   SQUEEZE DETAILS                                          #
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# END of CIF
_chemical_name_systematic        Zn3Co6Se8(Ph2PNiPr)6
