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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jnb128_sq
_database_code_depnum_ccdc_archive 'CCDC 1837541'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H144 Cd4 N28, 8(C F3 S O3)'
_chemical_formula_sum            'C152 H144 Cd4 F24 N28 O24 S8'
_chemical_formula_weight         3909.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_H-M_alt        'F -4 3 c'
_space_group_name_Hall           'F -4c 2 3'

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

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

_cell_length_a                   34.3297(7)
_cell_length_b                   34.3297(7)
_cell_length_c                   34.3297(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     40459(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      7.283
_cell_measurement_theta_max      133.341

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             15840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.817
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_reflns_number            29643
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         66.785
_diffrn_reflns_theta_full        66.785
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2961
_reflns_number_gt                2668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0543P)²+105.4221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2961
_refine_ls_number_parameters     149
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.14675(2) 0.35325(2) 0.14675(2) 0.0612(3) Uani 1 3 d S T P . .
N1 N 0.18945(13) 0.31055(13) 0.18945(13) 0.070(2) Uani 1 3 d S TU P . .
N2 N 0.10592(15) 0.34445(16) 0.20030(13) 0.0757(13) Uani 1 1 d . U . . .
N3 N 0.07879(11) 0.34370(13) 0.12510(11) 0.0602(11) Uani 1 1 d D U . . .
C1 C 0.18772(19) 0.3237(2) 0.23109(18) 0.0745(16) Uani 1 1 d . U . . .
H1A H 0.194905 0.351653 0.231899 0.089 Uiso 1 1 calc R U . . .
H1B H 0.207836 0.309294 0.245859 0.089 Uiso 1 1 calc R U . . .
C2 C 0.1496(2) 0.3190(2) 0.25198(17) 0.0826(18) Uani 1 1 d . U . . .
H2A H 0.154213 0.320561 0.280404 0.099 Uiso 1 1 calc R U . . .
H2B H 0.138947 0.292805 0.246235 0.099 Uiso 1 1 calc R U . . .
C3 C 0.11925(19) 0.3499(2) 0.24041(17) 0.0796(17) Uani 1 1 d . U . . .
H3A H 0.096666 0.348307 0.258272 0.096 Uiso 1 1 calc R U . . .
H3B H 0.130870 0.376177 0.243107 0.096 Uiso 1 1 calc R U . . .
C4 C 0.06938(19) 0.3392(3) 0.19418(19) 0.092(2) Uani 1 1 d . U . . .
H4 H 0.052250 0.336486 0.215750 0.110 Uiso 1 1 calc R U . . .
C5 C 0.05364(14) 0.3372(2) 0.15463(13) 0.0711(16) Uani 1 1 d D U . . .
C6 C 0.01430(14) 0.3330(3) 0.14892(15) 0.115(3) Uani 1 1 d D U . . .
H6 H -0.002725 0.329294 0.170412 0.138 Uiso 1 1 calc R U . . .
C7 C -0.00005(13) 0.3343(3) 0.11152(15) 0.097(2) Uani 1 1 d D U . . .
H7 H -0.027118 0.330846 0.106887 0.116 Uiso 1 1 calc R U . . .
C8 C 0.02524(12) 0.34066(17) 0.08054(13) 0.0698(14) Uani 1 1 d D U . . .
C9 C 0.06485(12) 0.34345(18) 0.08890(12) 0.0654(14) Uani 1 1 d D U . . .
H9 H 0.082710 0.345256 0.067835 0.079 Uiso 1 1 calc R U . . .
C10 C 0.01283(18) 0.3405(3) 0.03812(11) 0.080(4) Uani 0.5 1 d DG U P A -1
C11 C 0.03642(17) 0.3565(2) 0.00939(13) 0.078(3) Uani 0.5 1 d DG U P A -1
H11 H 0.060868 0.367625 0.016138 0.093 Uiso 0.5 1 calc R U P A -1
C12 C 0.0243(2) 0.3564(3) -0.02923(12) 0.082(3) Uani 0.5 1 d DG U P A -1
H12 H 0.040373 0.367337 -0.048870 0.098 Uiso 0.5 1 calc R U P A -1
C13 C -0.0115(2) 0.3402(3) -0.03911(12) 0.085(4) Uani 0.5 1 d DG U P A -1
C14 C -0.0351(2) 0.3241(3) -0.01038(14) 0.100(4) Uani 0.5 1 d DG U P A -1
H14 H -0.059547 0.313051 -0.017129 0.121 Uiso 0.5 1 calc R U P A -1
C15 C -0.0229(2) 0.3243(3) 0.02824(13) 0.094(4) Uani 0.5 1 d DG U P A -1
H15 H -0.039053 0.313339 0.047879 0.113 Uiso 0.5 1 calc R U P A -1


_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
Cd1 N2 2.331(5) 37 ?
Cd1 N2 2.331(5) 71_554 ?
Cd1 N2 2.331(5) . ?
Cd1 N3 2.470(3) 37 ?
Cd1 N3 2.470(3) 71_554 ?
Cd1 N3 2.470(3) . ?
Cd1 N1 2.539(8) . ?
N1 C1 1.500(7) 71_554 ?
N1 C1 1.500(7) 37 ?
N1 C1 1.500(7) . ?
N2 C4 1.285(8) . ?
N2 C3 1.463(7) . ?
N3 C9 1.332(4) . ?
N3 C5 1.350(5) . ?
C1 C2 1.501(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.540(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.463(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(5) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(5) . ?
C8 C10 1.517(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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
N2 Cd1 N2 116.73(7) 37 71_554 ?
N2 Cd1 N2 116.73(7) 37 . ?
N2 Cd1 N2 116.73(7) 71_554 . ?
N2 Cd1 N3 69.65(15) 37 37 ?
N2 Cd1 N3 149.70(15) 71_554 37 ?
N2 Cd1 N3 80.61(16) . 37 ?
N2 Cd1 N3 80.61(16) 37 71_554 ?
N2 Cd1 N3 69.65(15) 71_554 71_554 ?
N2 Cd1 N3 149.70(15) . 71_554 ?
N3 Cd1 N3 83.17(14) 37 71_554 ?
N2 Cd1 N3 149.70(15) 37 . ?
N2 Cd1 N3 80.61(16) 71_554 . ?
N2 Cd1 N3 69.65(15) . . ?
N3 Cd1 N3 83.17(14) 37 . ?
N3 Cd1 N3 83.17(14) 71_554 . ?
N2 Cd1 N1 79.46(11) 37 . ?
N2 Cd1 N1 79.46(11) 71_554 . ?
N2 Cd1 N1 79.46(11) . . ?
N3 Cd1 N1 129.97(9) 37 . ?
N3 Cd1 N1 129.97(9) 71_554 . ?
N3 Cd1 N1 129.97(9) . . ?
C1 N1 C1 108.3(4) 71_554 37 ?
C1 N1 C1 108.3(4) 71_554 . ?
C1 N1 C1 108.3(4) 37 . ?
C1 N1 Cd1 110.7(4) 71_554 . ?
C1 N1 Cd1 110.7(4) 37 . ?
C1 N1 Cd1 110.7(4) . . ?
C4 N2 C3 118.5(6) . . ?
C4 N2 Cd1 118.5(4) . . ?
C3 N2 Cd1 122.5(4) . . ?
C9 N3 C5 118.0(3) . . ?
C9 N3 Cd1 128.4(3) . . ?
C5 N3 Cd1 113.6(3) . . ?
N1 C1 C2 117.2(5) . . ?
N1 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 113.0(5) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C2 111.4(5) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 121.3(6) . . ?
N2 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N3 C5 C6 122.7(4) . . ?
N3 C5 C4 116.9(4) . . ?
C6 C5 C4 120.1(5) . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.6(4) . . ?
C7 C8 C10 123.9(4) . . ?
C9 C8 C10 118.2(4) . . ?
N3 C9 C8 122.9(4) . . ?
N3 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C8 121.1(2) . . ?
C15 C10 C8 118.9(2) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 -54.5(9) 71_554 . . . ?
C1 N1 C1 C2 -171.6(4) 37 . . . ?
Cd1 N1 C1 C2 66.9(5) . . . . ?
N1 C1 C2 C3 -76.6(8) . . . . ?
C4 N2 C3 C2 121.8(7) . . . . ?
Cd1 N2 C3 C2 -66.7(7) . . . . ?
C1 C2 C3 N2 69.0(8) . . . . ?
C3 N2 C4 C5 174.1(6) . . . . ?
Cd1 N2 C4 C5 2.3(10) . . . . ?
C9 N3 C5 C6 -4.4(10) . . . . ?
Cd1 N3 C5 C6 176.9(7) . . . . ?
C9 N3 C5 C4 -177.7(6) . . . . ?
Cd1 N3 C5 C4 3.6(7) . . . . ?
N2 C4 C5 N3 -4.1(11) . . . . ?
N2 C4 C5 C6 -177.6(8) . . . . ?
N3 C5 C6 C7 1.9(14) . . . . ?
C4 C5 C6 C7 175.0(9) . . . . ?
C5 C6 C7 C8 -1.4(14) . . . . ?
C6 C7 C8 C9 3.3(12) . . . . ?
C6 C7 C8 C10 176.7(9) . . . . ?
C5 N3 C9 C8 6.5(9) . . . . ?
Cd1 N3 C9 C8 -175.0(4) . . . . ?
C7 C8 C9 N3 -6.0(10) . . . . ?
C10 C8 C9 N3 -179.8(6) . . . . ?
C7 C8 C10 C11 163.4(7) . . . . ?
C9 C8 C10 C11 -23.3(9) . . . . ?
C7 C8 C10 C15 -16.1(10) . . . . ?
C9 C8 C10 C15 157.3(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C8 C10 C11 C12 -179.4(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C8 C10 C15 C14 179.4(8) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_egp294
_database_code_depnum_ccdc_archive 'CCDC 1837545'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_egp294              
;
PROBLEM: Large Average Ueq of Residue Including       S1A      0.151 Check 
RESPONSE: 
These alerts result from thermal motion and/or minor
unresolved disorder of some of the anions or solvent molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C144 H108 N24 Ni4, 5(C2 F6 O4 S2 N), 3(B F4), 5.25(C2 H3 N), 0.25(C4 H10 O)'
_chemical_formula_sum            'C160.50 H126.25 B3 F27 N29.25 Ni4 O15.25 S5'
_chemical_formula_weight         3649.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3453 1.0605 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   34.257(7)
_cell_length_b                   18.552(4)
_cell_length_c                   54.149(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.09(3)
_cell_angle_gamma                90
_cell_volume                     34150(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40518
_cell_measurement_theta_max      28.6135798327
_cell_measurement_theta_min      1.15880249781


_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             14928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_T_min  0.982524939378
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.046: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_diffrn_reflns_number            113743
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         23.611
_diffrn_reflns_theta_full        23.611
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             27632
_reflns_number_gt                18606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Diamond GDA'
_computing_cell_refinement       
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;


_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27632
_refine_ls_number_parameters     2489
_refine_ls_number_restraints     4279
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2765
_refine_ls_wR_factor_gt          0.2556
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37647(2) 0.67404(3) 0.41781(2) 0.05763(19) Uani 1 1 d . . . . .
Ni2 Ni 0.20422(2) 0.06625(3) 0.45198(2) 0.0608(2) Uani 1 1 d . . . . .
Ni3 Ni 0.23709(2) 0.30611(3) 0.23298(2) 0.0633(2) Uani 1 1 d . . . . .
Ni4 Ni 0.54105(2) 0.08038(3) 0.36533(2) 0.0638(2) Uani 1 1 d . . . . .
N1 N 0.34049(13) 0.75650(19) 0.40122(7) 0.0607(9) Uani 1 1 d . U . . .
N2 N 0.32007(13) 0.6238(2) 0.41215(7) 0.0589(9) Uani 1 1 d . U . . .
N3 N 0.25283(14) 0.1306(2) 0.46601(8) 0.0667(11) Uani 1 1 d . U . . .
N4 N 0.23333(13) -0.0010(2) 0.47963(7) 0.0600(9) Uani 1 1 d . U . . .
N5 N 0.42916(13) 0.7323(2) 0.42070(8) 0.0678(10) Uani 1 1 d . U . . .
N6 N 0.39550(14) 0.6543(2) 0.38328(7) 0.0645(10) Uani 1 1 d . U . . .
N7 N 0.21873(15) 0.3679(2) 0.26167(8) 0.0701(11) Uani 1 1 d . U . . .
N8 N 0.17669(15) 0.2841(2) 0.22895(8) 0.0733(11) Uani 1 1 d . U . . .
N9 N 0.36595(13) 0.6934(2) 0.45434(8) 0.0669(10) Uani 1 1 d . U . . .
N10 N 0.40501(13) 0.5852(2) 0.43655(8) 0.0655(10) Uani 1 1 d . U . . .
N11 N 0.53889(13) 0.1904(2) 0.35490(8) 0.0692(11) Uani 1 1 d . U . . .
N12 N 0.57616(14) 0.0810(2) 0.33572(9) 0.0706(11) Uani 1 1 d . U . . .
N13 N 0.16251(13) -0.0121(2) 0.44011(7) 0.0605(9) Uani 1 1 d . U . . .
N14 N 0.23354(12) 0.00732(19) 0.42608(7) 0.0578(9) Uani 1 1 d . U . . .
N15 N 0.51156(14) 0.0916(2) 0.39732(9) 0.0688(10) Uani 1 1 d . U . . .
N16 N 0.58779(13) 0.1098(2) 0.39195(8) 0.0692(11) Uani 1 1 d . U . . .
N17 N 0.16752(14) 0.1192(2) 0.47428(8) 0.0701(11) Uani 1 1 d . U . . .
N18 N 0.17741(14) 0.1431(2) 0.42732(8) 0.0660(10) Uani 1 1 d . U . . .
N19 N 0.24645(13) 0.2127(2) 0.25542(7) 0.0653(10) Uani 1 1 d . U . . .
N20 N 0.25455(13) 0.2304(2) 0.20732(7) 0.0659(10) Uani 1 1 d . U . . .
N21 N 0.23344(14) 0.3905(2) 0.20731(7) 0.0658(10) Uani 1 1 d . U . . .
N22 N 0.29583(13) 0.3425(2) 0.23656(7) 0.0635(10) Uani 1 1 d . U . . .
N23 N 0.49273(13) 0.0476(2) 0.34102(8) 0.0681(10) Uani 1 1 d . U . . .
N24 N 0.54686(14) -0.0316(2) 0.36812(8) 0.0700(11) Uani 1 1 d . U . . .
C1 C 0.35212(18) 0.8211(3) 0.39305(10) 0.0685(13) Uani 1 1 d . U . . .
H1 H 0.379181 0.833533 0.396146 0.082 Uiso 1 1 calc R U . . .
C2 C 0.32638(18) 0.8698(3) 0.38041(10) 0.0716(13) Uani 1 1 d . U . . .
H2 H 0.335546 0.914183 0.374507 0.086 Uiso 1 1 calc R U . . .
C3 C 0.28761(18) 0.8523(3) 0.37669(9) 0.0694(13) Uani 1 1 d . U . . .
H3 H 0.269224 0.885235 0.368374 0.083 Uiso 1 1 calc R U . . .
C4 C 0.27468(17) 0.7871(3) 0.38488(9) 0.0666(12) Uani 1 1 d . U . . .
H4 H 0.247552 0.774800 0.382466 0.080 Uiso 1 1 calc R U . . .
C5 C 0.30243(15) 0.7398(2) 0.39677(8) 0.0577(11) Uani 1 1 d . U . . .
C6 C 0.29245(17) 0.6677(3) 0.40457(9) 0.0650(12) Uani 1 1 d . U . . .
H6 H 0.265720 0.653495 0.404035 0.078 Uiso 1 1 calc R U . . .
C7 C 0.30885(15) 0.5535(2) 0.41994(9) 0.0612(11) Uani 1 1 d . U . . .
C8 C 0.31754(18) 0.4940(3) 0.40591(12) 0.0815(16) Uani 1 1 d . U . . .
H8 H 0.329704 0.500023 0.391204 0.098 Uiso 1 1 calc R U . . .
C9 C 0.3082(2) 0.4265(3) 0.41371(12) 0.0836(17) Uani 1 1 d . U . . .
H9 H 0.315100 0.385866 0.404504 0.100 Uiso 1 1 calc R U . . .
C10 C 0.28862(17) 0.4152(3) 0.43507(10) 0.0690(13) Uani 1 1 d . U . . .
C11 C 0.27845(18) 0.4764(3) 0.44709(10) 0.0753(15) Uani 1 1 d . U . . .
H11 H 0.263683 0.471811 0.460753 0.090 Uiso 1 1 calc R U . . .
C12 C 0.28906(19) 0.5449(3) 0.43990(9) 0.0745(15) Uani 1 1 d . U . . .
H12 H 0.282404 0.585887 0.449025 0.089 Uiso 1 1 calc R U . . .
C13 C 0.27910(17) 0.3416(3) 0.44288(9) 0.0686(13) Uani 1 1 d . U . . .
C14 C 0.30179(18) 0.2829(3) 0.43803(10) 0.0729(14) Uani 1 1 d . U . . .
H14 H 0.323432 0.290360 0.428912 0.088 Uiso 1 1 calc R U . . .
C15 C 0.29439(17) 0.2139(3) 0.44586(10) 0.0700(13) Uani 1 1 d . U . . .
H15 H 0.310985 0.174848 0.442686 0.084 Uiso 1 1 calc R U . . .
C16 C 0.26179(17) 0.2034(3) 0.45860(9) 0.0669(12) Uani 1 1 d . U . . .
C17 C 0.23827(19) 0.2594(3) 0.46363(10) 0.0768(15) Uani 1 1 d . U . . .
H17 H 0.216522 0.251357 0.472596 0.092 Uiso 1 1 calc R U . . .
C18 C 0.24636(19) 0.3297(3) 0.45546(11) 0.0760(14) Uani 1 1 d . U . . .
H18 H 0.229627 0.368680 0.458500 0.091 Uiso 1 1 calc R U . . .
C19 C 0.27757(17) 0.0980(3) 0.48169(9) 0.0653(12) Uani 1 1 d . U . . .
H19 H 0.301645 0.120392 0.488068 0.078 Uiso 1 1 calc R U . . .
C20 C 0.26810(17) 0.0253(3) 0.48964(9) 0.0663(12) Uani 1 1 d . U . . .
C21 C 0.29443(19) -0.0136(3) 0.50653(10) 0.0748(14) Uani 1 1 d . U . . .
H21 H 0.319186 0.006033 0.513062 0.090 Uiso 1 1 calc R U . . .
C22 C 0.28276(19) -0.0828(3) 0.51347(10) 0.0753(14) Uani 1 1 d . U . . .
H22 H 0.299271 -0.110739 0.525194 0.090 Uiso 1 1 calc R U . . .
C23 C 0.24729(18) -0.1089(3) 0.50300(9) 0.0700(13) Uani 1 1 d . U . . .
H23 H 0.239040 -0.155706 0.507298 0.084 Uiso 1 1 calc R U . . .
C24 C 0.22335(17) -0.0675(3) 0.48618(9) 0.0632(12) Uani 1 1 d . U . . .
H24 H 0.198898 -0.086904 0.478977 0.076 Uiso 1 1 calc R U . . .
C25 C 0.44742(19) 0.7661(3) 0.44051(11) 0.0842(16) Uani 1 1 d . U . . .
H25 H 0.435471 0.766563 0.455433 0.101 Uiso 1 1 calc R U . . .
C26 C 0.4833(2) 0.8007(4) 0.44020(13) 0.0947(19) Uani 1 1 d . U . . .
H26 H 0.495138 0.825601 0.454514 0.114 Uiso 1 1 calc R U . . .
C27 C 0.5011(2) 0.7985(4) 0.41926(14) 0.104(2) Uani 1 1 d . U . . .
H27 H 0.526039 0.820488 0.418867 0.125 Uiso 1 1 calc R U . . .
C28 C 0.4822(2) 0.7632(4) 0.39811(13) 0.0903(17) Uani 1 1 d . U . . .
H28 H 0.493656 0.761925 0.382998 0.108 Uiso 1 1 calc R U . . .
C29 C 0.44676(17) 0.7305(3) 0.40002(10) 0.0725(13) Uani 1 1 d . U . . .
C30 C 0.42580(18) 0.6896(3) 0.37932(10) 0.0741(14) Uani 1 1 d . U . . .
H30 H 0.434667 0.689636 0.363374 0.089 Uiso 1 1 calc R U . . .
C31 C 0.37336(17) 0.6131(3) 0.36362(9) 0.0663(12) Uani 1 1 d . U . . .
C32 C 0.34436(19) 0.6454(3) 0.34810(10) 0.0790(15) Uani 1 1 d . U . . .
H32 H 0.340530 0.695976 0.348914 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3207(2) 0.6046(3) 0.33128(10) 0.0801(16) Uani 1 1 d . U . . .
H33 H 0.300748 0.627988 0.320387 0.096 Uiso 1 1 calc R U . . .
C34 C 0.32471(17) 0.5309(3) 0.32961(9) 0.0685(12) Uani 1 1 d . U . . .
C35 C 0.3555(2) 0.4983(3) 0.34477(10) 0.0817(15) Uani 1 1 d . U . . .
H35 H 0.359674 0.447853 0.343496 0.098 Uiso 1 1 calc R U . . .
C36 C 0.38015(19) 0.5390(3) 0.36182(10) 0.0778(15) Uani 1 1 d . U . . .
H36 H 0.401277 0.516780 0.372058 0.093 Uiso 1 1 calc R U . . .
C37 C 0.29673(17) 0.4892(3) 0.31217(10) 0.0708(13) Uani 1 1 d . U . . .
C38 C 0.29179(17) 0.5057(3) 0.28668(9) 0.0679(13) Uani 1 1 d . U . . .
H38 H 0.306391 0.544006 0.280626 0.081 Uiso 1 1 calc R U . . .
C39 C 0.26560(16) 0.4663(3) 0.27025(9) 0.0657(12) Uani 1 1 d . U . . .
H39 H 0.262753 0.476845 0.252951 0.079 Uiso 1 1 calc R U . . .
C40 C 0.24361(17) 0.4113(3) 0.27925(10) 0.0683(12) Uani 1 1 d . U . . .
C41 C 0.24801(19) 0.3954(3) 0.30452(10) 0.0785(15) Uani 1 1 d . U . . .
H41 H 0.232628 0.358361 0.310632 0.094 Uiso 1 1 calc R U . . .
C42 C 0.27432(19) 0.4328(3) 0.32049(10) 0.0788(15) Uani 1 1 d . U . . .
H42 H 0.277619 0.420441 0.337653 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1829(2) 0.3602(3) 0.26440(11) 0.0783(14) Uani 1 1 d . U . . .
H43 H 0.172231 0.383078 0.277751 0.094 Uiso 1 1 calc R U . . .
C44 C 0.15810(19) 0.3152(3) 0.24655(12) 0.0812(14) Uani 1 1 d . U . . .
C45 C 0.1187(2) 0.3057(4) 0.24747(16) 0.112(2) Uani 1 1 d . U . . .
H45 H 0.106333 0.328276 0.260198 0.134 Uiso 1 1 calc R U . . .
C46 C 0.0968(3) 0.2630(5) 0.22978(17) 0.124(3) Uani 1 1 d . U . . .
H46 H 0.069289 0.256565 0.229949 0.148 Uiso 1 1 calc R U . . .
C47 C 0.1158(2) 0.2309(4) 0.21236(14) 0.107(2) Uani 1 1 d . U . . .
H47 H 0.101904 0.200589 0.200149 0.128 Uiso 1 1 calc R U . . .
C48 C 0.1563(2) 0.2424(4) 0.21236(11) 0.0867(16) Uani 1 1 d . U . . .
H48 H 0.169372 0.219429 0.200039 0.104 Uiso 1 1 calc R U . . .
C49 C 0.34638(18) 0.7491(3) 0.46281(11) 0.0810(15) Uani 1 1 d . U . . .
H49 H 0.336336 0.786528 0.451842 0.097 Uiso 1 1 calc R U . . .
C50 C 0.3409(2) 0.7514(3) 0.48841(11) 0.0860(16) Uani 1 1 d . U . . .
H50 H 0.326758 0.790209 0.494511 0.103 Uiso 1 1 calc R U . . .
C51 C 0.35572(18) 0.6982(3) 0.50428(11) 0.0801(15) Uani 1 1 d . U . . .
H51 H 0.352543 0.700702 0.521442 0.096 Uiso 1 1 calc R U . . .
C52 C 0.37512(18) 0.6416(3) 0.49537(10) 0.0778(14) Uani 1 1 d . U . . .
H52 H 0.385136 0.603644 0.506110 0.093 Uiso 1 1 calc R U . . .
C53 C 0.37999(16) 0.6404(3) 0.47021(9) 0.0658(12) Uani 1 1 d . U . . .
C54 C 0.40050(17) 0.5828(3) 0.45961(10) 0.0721(13) Uani 1 1 d . U . . .
H54 H 0.410595 0.543350 0.469634 0.086 Uiso 1 1 calc R U . . .
C55 C 0.42625(17) 0.5274(3) 0.42579(10) 0.0705(13) Uani 1 1 d . U . . .
C56 C 0.45765(17) 0.5435(3) 0.41340(10) 0.0722(13) Uani 1 1 d . U . . .
H56 H 0.465962 0.592188 0.412406 0.087 Uiso 1 1 calc R U . . .
C57 C 0.47759(17) 0.4893(3) 0.40220(11) 0.0729(13) Uani 1 1 d . U . . .
H57 H 0.500313 0.500830 0.394562 0.087 Uiso 1 1 calc R U . . .
C58 C 0.46446(18) 0.4194(3) 0.40220(11) 0.0766(14) Uani 1 1 d . U . . .
C59 C 0.4317(2) 0.4025(3) 0.41450(13) 0.0935(19) Uani 1 1 d . U . . .
H59 H 0.422725 0.354086 0.414866 0.112 Uiso 1 1 calc R U . . .
C60 C 0.4125(2) 0.4562(3) 0.42605(12) 0.0873(17) Uani 1 1 d . U . . .
H60 H 0.390142 0.444933 0.434108 0.105 Uiso 1 1 calc R U . . .
C61 C 0.48411(17) 0.3596(3) 0.38916(12) 0.0752(14) Uani 1 1 d . U . . .
C62 C 0.52336(18) 0.3616(3) 0.38766(11) 0.0771(14) Uani 1 1 d . U . . .
H62 H 0.538402 0.401420 0.394509 0.093 Uiso 1 1 calc R U . . .
C63 C 0.54190(18) 0.3065(3) 0.37632(11) 0.0750(14) Uani 1 1 d . U . . .
H63 H 0.569340 0.309407 0.375291 0.090 Uiso 1 1 calc R U . . .
C64 C 0.52138(16) 0.2487(3) 0.36672(10) 0.0699(13) Uani 1 1 d . U . . .
C65 C 0.4803(2) 0.2479(3) 0.36647(14) 0.0953(19) Uani 1 1 d . U . . .
H65 H 0.465143 0.209523 0.358629 0.114 Uiso 1 1 calc R U . . .
C66 C 0.4624(2) 0.3029(3) 0.37767(15) 0.095(2) Uani 1 1 d . U . . .
H66 H 0.434668 0.302242 0.377574 0.114 Uiso 1 1 calc R U . . .
C67 C 0.56215(17) 0.2052(3) 0.33876(11) 0.0727(13) Uani 1 1 d . U . . .
H67 H 0.566884 0.253926 0.334623 0.087 Uiso 1 1 calc R U . . .
C68 C 0.58128(17) 0.1467(3) 0.32678(10) 0.0713(13) Uani 1 1 d . U . . .
C69 C 0.6022(2) 0.1595(3) 0.30695(12) 0.0885(17) Uani 1 1 d . U . . .
H69 H 0.605984 0.207171 0.301315 0.106 Uiso 1 1 calc R U . . .
C70 C 0.6175(2) 0.1007(4) 0.29550(13) 0.0933(18) Uani 1 1 d . U . . .
H70 H 0.631729 0.107548 0.281703 0.112 Uiso 1 1 calc R U . . .
C71 C 0.6118(2) 0.0329(4) 0.30429(13) 0.0916(18) Uani 1 1 d . U . . .
H71 H 0.621587 -0.008170 0.296569 0.110 Uiso 1 1 calc R U . . .
C72 C 0.59129(18) 0.0255(3) 0.32483(12) 0.0798(15) Uani 1 1 d . U . . .
H72 H 0.588038 -0.021458 0.331302 0.096 Uiso 1 1 calc R U . . .
C73 C 0.12677(16) -0.0196(3) 0.44691(10) 0.0672(12) Uani 1 1 d . U . . .
H73 H 0.116931 0.016779 0.456833 0.081 Uiso 1 1 calc R U . . .
C74 C 0.10297(17) -0.0802(3) 0.43981(10) 0.0725(13) Uani 1 1 d . U . . .
H74 H 0.077736 -0.085319 0.445174 0.087 Uiso 1 1 calc R U . . .
C75 C 0.11714(17) -0.1312(3) 0.42504(10) 0.0739(13) Uani 1 1 d . U . . .
H75 H 0.101700 -0.172516 0.420119 0.089 Uiso 1 1 calc R U . . .
C76 C 0.15403(17) -0.1231(3) 0.41717(10) 0.0698(13) Uani 1 1 d . U . . .
H76 H 0.164116 -0.157915 0.406766 0.084 Uiso 1 1 calc R U . . .
C77 C 0.17525(16) -0.0631(2) 0.42496(8) 0.0611(11) Uani 1 1 d . U . . .
C78 C 0.21507(14) -0.0494(2) 0.41827(9) 0.0577(11) Uani 1 1 d . U . . .
H78 H 0.226882 -0.082882 0.408175 0.069 Uiso 1 1 calc R U . . .
C79 C 0.27310(15) 0.0162(2) 0.42040(9) 0.0595(11) Uani 1 1 d . U . . .
C80 C 0.28141(17) 0.0698(3) 0.40365(10) 0.0714(13) Uani 1 1 d . U . . .
H80 H 0.260948 0.099180 0.395592 0.086 Uiso 1 1 calc R U . . .
C81 C 0.32010(17) 0.0795(3) 0.39897(10) 0.0718(13) Uani 1 1 d . U . . .
H81 H 0.325716 0.114968 0.387251 0.086 Uiso 1 1 calc R U . . .
C82 C 0.35081(17) 0.0385(3) 0.41103(10) 0.0706(13) Uani 1 1 d . U . . .
C83 C 0.34194(17) -0.0134(3) 0.42775(10) 0.0695(13) Uani 1 1 d . U . . .
H83 H 0.362423 -0.042035 0.436128 0.083 Uiso 1 1 calc R U . . .
C84 C 0.30311(16) -0.0242(3) 0.43252(10) 0.0674(12) Uani 1 1 d . U . . .
H84 H 0.297511 -0.059741 0.444209 0.081 Uiso 1 1 calc R U . . .
C85 C 0.39273(16) 0.0517(3) 0.40706(10) 0.0686(12) Uani 1 1 d . U . . .
C86 C 0.40768(18) 0.1208(3) 0.40809(13) 0.0849(17) Uani 1 1 d . U . . .
H86 H 0.390854 0.160151 0.410560 0.102 Uiso 1 1 calc R U . . .
C87 C 0.44697(18) 0.1338(3) 0.40559(14) 0.0871(17) Uani 1 1 d . U . . .
H87 H 0.457266 0.181248 0.407661 0.105 Uiso 1 1 calc R U . . .
C88 C 0.47102(16) 0.0779(3) 0.40010(10) 0.0675(12) Uani 1 1 d . U . . .
C89 C 0.45544(18) 0.0090(3) 0.39745(11) 0.0766(14) Uani 1 1 d . U . . .
H89 H 0.471188 -0.030097 0.393116 0.092 Uiso 1 1 calc R U . . .
C90 C 0.41655(18) -0.0023(3) 0.40122(11) 0.0739(14) Uani 1 1 d . U . . .
H90 H 0.406231 -0.049823 0.399629 0.089 Uiso 1 1 calc R U . . .
C91 C 0.53290(18) 0.1148(3) 0.41571(12) 0.0807(15) Uani 1 1 d . U . . .
H91 H 0.522290 0.123401 0.430839 0.097 Uiso 1 1 calc R U . . .
C92 C 0.57546(18) 0.1294(3) 0.41404(11) 0.0772(14) Uani 1 1 d . U . . .
C93 C 0.59979(18) 0.1608(3) 0.43356(12) 0.0837(15) Uani 1 1 d . U . . .
H93 H 0.590226 0.174298 0.448634 0.100 Uiso 1 1 calc R U . . .
C94 C 0.63933(19) 0.1714(3) 0.42983(13) 0.0850(16) Uani 1 1 d . U . . .
H94 H 0.657274 0.192477 0.442581 0.102 Uiso 1 1 calc R U . . .
C95 C 0.65189(18) 0.1513(3) 0.40777(12) 0.0792(14) Uani 1 1 d . U . . .
H95 H 0.678521 0.158039 0.405081 0.095 Uiso 1 1 calc R U . . .
C96 C 0.62481(17) 0.1205(3) 0.38928(12) 0.0755(14) Uani 1 1 d . U . . .
H96 H 0.633733 0.106802 0.374031 0.091 Uiso 1 1 calc R U . . .
C97 C 0.16226(19) 0.1062(3) 0.49786(10) 0.0771(14) Uani 1 1 d . U . . .
H97 H 0.177203 0.068924 0.506548 0.093 Uiso 1 1 calc R U . . .
C98 C 0.1361(2) 0.1445(3) 0.51021(11) 0.0884(16) Uani 1 1 d . U . . .
H98 H 0.133822 0.134087 0.527155 0.106 Uiso 1 1 calc R U . . .
C99 C 0.1130(2) 0.1981(4) 0.49797(14) 0.102(2) Uani 1 1 d . U . . .
H99 H 0.094484 0.224425 0.506079 0.122 Uiso 1 1 calc R U . . .
C100 C 0.1182(2) 0.2118(4) 0.47307(13) 0.0977(19) Uani 1 1 d . U . . .
H100 H 0.103275 0.248192 0.463851 0.117 Uiso 1 1 calc R U . . .
C101 C 0.1452(2) 0.1715(3) 0.46229(11) 0.0793(15) Uani 1 1 d . U . . .
C102 C 0.1531(2) 0.1826(3) 0.43593(11) 0.0812(16) Uani 1 1 d . U . . .
H102 H 0.139716 0.219333 0.425979 0.097 Uiso 1 1 calc R U . . .
C103 C 0.18600(18) 0.1549(3) 0.40202(9) 0.0690(13) Uani 1 1 d . U . . .
C104 C 0.17396(18) 0.1051(3) 0.38390(10) 0.0743(14) Uani 1 1 d . U . . .
H104 H 0.159584 0.063780 0.387876 0.089 Uiso 1 1 calc R U . . .
C105 C 0.18266(17) 0.1149(3) 0.36002(10) 0.0714(13) Uani 1 1 d . U . . .
H105 H 0.173034 0.081336 0.347483 0.086 Uiso 1 1 calc R U . . .
C106 C 0.20514(17) 0.1727(3) 0.35383(9) 0.0677(13) Uani 1 1 d . U . . .
C107 C 0.2179(2) 0.2220(3) 0.37239(10) 0.0785(15) Uani 1 1 d . U . . .
H107 H 0.233612 0.261821 0.368615 0.094 Uiso 1 1 calc R U . . .
C108 C 0.2080(2) 0.2139(3) 0.39662(10) 0.0854(17) Uani 1 1 d . U . . .
H108 H 0.216334 0.248521 0.409112 0.102 Uiso 1 1 calc R U . . .
C109 C 0.21625(17) 0.1819(3) 0.32813(9) 0.0666(12) Uani 1 1 d . U . . .
C110 C 0.25365(18) 0.2024(3) 0.32439(10) 0.0763(14) Uani 1 1 d . U . . .
H110 H 0.272689 0.210566 0.338410 0.092 Uiso 1 1 calc R U . . .
C111 C 0.26420(19) 0.2114(3) 0.30098(10) 0.0796(15) Uani 1 1 d . U . . .
H111 H 0.290266 0.225465 0.298932 0.096 Uiso 1 1 calc R U . . .
C112 C 0.23672(17) 0.1998(3) 0.28024(9) 0.0652(12) Uani 1 1 d . U . . .
C113 C 0.2002(2) 0.1763(4) 0.28329(10) 0.0876(18) Uani 1 1 d . U . . .
H113 H 0.181669 0.166645 0.269140 0.105 Uiso 1 1 calc DR U . . .
C114 C 0.1899(2) 0.1663(4) 0.30675(11) 0.0910(18) Uani 1 1 d . U . . .
H114 H 0.164371 0.148504 0.308599 0.109 Uiso 1 1 calc R U . . .
C115 C 0.26000(16) 0.1600(3) 0.24437(9) 0.0646(12) Uani 1 1 d . U . . .
H115 H 0.265665 0.115705 0.252855 0.077 Uiso 1 1 calc R U . . .
C116 C 0.26696(16) 0.1680(3) 0.21808(9) 0.0662(12) Uani 1 1 d . U . . .
C117 C 0.28397(18) 0.1134(3) 0.20586(11) 0.0770(14) Uani 1 1 d . U . . .
H117 H 0.292570 0.069976 0.214090 0.092 Uiso 1 1 calc R U . . .
C118 C 0.28803(19) 0.1250(3) 0.18052(11) 0.0802(15) Uani 1 1 d . U . . .
H118 H 0.298765 0.088443 0.171091 0.096 Uiso 1 1 calc R U . . .
C119 C 0.27649(19) 0.1886(3) 0.16979(10) 0.0786(15) Uani 1 1 d . U . . .
H119 H 0.279983 0.197683 0.152940 0.094 Uiso 1 1 calc R U . . .
C120 C 0.25959(18) 0.2403(3) 0.18348(9) 0.0723(14) Uani 1 1 d . U . . .
H120 H 0.251267 0.284511 0.175658 0.087 Uiso 1 1 calc R U . . .
C121 C 0.20145(19) 0.4168(3) 0.19368(10) 0.0730(13) Uani 1 1 d . U . . .
H121 H 0.176703 0.394925 0.194968 0.088 Uiso 1 1 calc R U . . .
C122 C 0.2031(2) 0.4747(3) 0.17777(10) 0.0787(14) Uani 1 1 d . U . . .
H122 H 0.179827 0.492538 0.168397 0.094 Uiso 1 1 calc R U . . .
C123 C 0.2388(2) 0.5060(3) 0.17574(10) 0.0789(14) Uani 1 1 d . U . . .
H123 H 0.240379 0.545748 0.164860 0.095 Uiso 1 1 calc R U . . .
C124 C 0.2723(2) 0.4798(3) 0.18949(10) 0.0767(14) Uani 1 1 d . U . . .
H124 H 0.297283 0.500931 0.188265 0.092 Uiso 1 1 calc R U . . .
C125 C 0.26860(18) 0.4214(2) 0.20523(9) 0.0657(12) Uani 1 1 d . U . . .
C126 C 0.30276(18) 0.3901(3) 0.22095(9) 0.0663(12) Uani 1 1 d . U . . .
H126 H 0.328854 0.405041 0.219386 0.080 Uiso 1 1 calc R U . . .
C127 C 0.32830(16) 0.3093(3) 0.25157(9) 0.0642(12) Uani 1 1 d . U . . .
C128 C 0.3531(2) 0.2640(3) 0.24128(11) 0.0858(16) Uani 1 1 d . U . . .
H128 H 0.350667 0.258817 0.223706 0.103 Uiso 1 1 calc R U . . .
C129 C 0.3821(2) 0.2252(4) 0.25598(11) 0.0889(17) Uani 1 1 d . U . . .
H129 H 0.399456 0.194659 0.248415 0.107 Uiso 1 1 calc R U . . .
C130 C 0.38552(17) 0.2312(3) 0.28171(10) 0.0715(13) Uani 1 1 d . U . . .
C131 C 0.36170(17) 0.2803(3) 0.29212(10) 0.0745(14) Uani 1 1 d . U . . .
H131 H 0.365136 0.288047 0.309593 0.089 Uiso 1 1 calc R U . . .
C132 C 0.33284(18) 0.3183(3) 0.27712(10) 0.0716(14) Uani 1 1 d . U . . .
H132 H 0.316117 0.350563 0.284487 0.086 Uiso 1 1 calc R U . . .
C133 C 0.41362(17) 0.1829(3) 0.29745(10) 0.0710(13) Uani 1 1 d . U . . .
C134 C 0.45097(19) 0.1709(3) 0.29109(11) 0.0838(16) Uani 1 1 d . U . . .
H134 H 0.458970 0.193414 0.276784 0.101 Uiso 1 1 calc R U . . .
C135 C 0.47701(18) 0.1254(3) 0.30582(11) 0.0810(15) Uani 1 1 d . U . . .
H135 H 0.502830 0.117687 0.301667 0.097 Uiso 1 1 calc R U . . .
C136 C 0.46498(17) 0.0918(3) 0.32639(10) 0.0688(12) Uani 1 1 d . U . . .
C137 C 0.42813(18) 0.1041(3) 0.33278(11) 0.0767(14) Uani 1 1 d . U . . .
H137 H 0.420051 0.080705 0.346899 0.092 Uiso 1 1 calc R U . . .
C138 C 0.40231(18) 0.1509(3) 0.31869(10) 0.0718(13) Uani 1 1 d . U . . .
H138 H 0.377162 0.160831 0.323588 0.086 Uiso 1 1 calc R U . . .
C139 C 0.48937(17) -0.0220(3) 0.33864(10) 0.0725(13) Uani 1 1 d . U . . .
H139 H 0.467905 -0.042958 0.328311 0.087 Uiso 1 1 calc R U . . .
C140 C 0.51987(18) -0.0672(3) 0.35245(10) 0.0730(13) Uani 1 1 d . U . . .
C141 C 0.5210(2) -0.1401(3) 0.34886(12) 0.0829(15) Uani 1 1 d . U . . .
H141 H 0.500954 -0.163231 0.337960 0.099 Uiso 1 1 calc R U . . .
C142 C 0.5509(2) -0.1791(3) 0.36103(13) 0.0932(18) Uani 1 1 d . U . . .
H142 H 0.552959 -0.229437 0.358233 0.112 Uiso 1 1 calc R U . . .
C143 C 0.5783(2) -0.1441(4) 0.37745(13) 0.0972(18) Uani 1 1 d . U . . .
H143 H 0.599008 -0.170165 0.386707 0.117 Uiso 1 1 calc R U . . .
C144 C 0.57514(19) -0.0691(3) 0.38039(11) 0.0786(15) Uani 1 1 d . U . . .
H144 H 0.594210 -0.044885 0.391672 0.094 Uiso 1 1 calc R U . . .
B1 B 0.34294(17) 0.2820(3) 0.36855(9) 0.0523(11) Uani 1 1 d . U . . .
F1 F 0.36653(12) 0.32128(18) 0.35368(7) 0.0968(10) Uani 1 1 d . U . . .
F2 F 0.36202(11) 0.27789(19) 0.39236(6) 0.0911(9) Uani 1 1 d . U . . .
F3 F 0.34054(11) 0.21056(16) 0.35794(6) 0.0864(9) Uani 1 1 d . U . . .
F4 F 0.30696(11) 0.31156(18) 0.36751(6) 0.0896(9) Uani 1 1 d . U . . .
B2 B 0.23739(17) 0.7659(3) 0.44759(10) 0.0564(12) Uani 1 1 d . U . . .
F5 F 0.26337(12) 0.70856(17) 0.45135(7) 0.0919(10) Uani 1 1 d . U . . .
F6 F 0.25817(11) 0.82934(16) 0.44905(7) 0.0858(9) Uani 1 1 d . U . . .
F7 F 0.21092(10) 0.76399(18) 0.46437(6) 0.0819(9) Uani 1 1 d . U . . .
F8 F 0.21910(10) 0.7597(2) 0.42308(6) 0.0973(10) Uani 1 1 d . U . . .
B3 B 0.40336(19) 0.8607(3) 0.33979(11) 0.0833(17) Uani 1 1 d D U . . .
F9 F 0.42660(16) 0.8573(3) 0.32093(8) 0.1076(17) Uani 0.826(6) 1 d D U P A 1
F11 F 0.42683(15) 0.8587(3) 0.36260(8) 0.0970(14) Uani 0.826(6) 1 d D U P A 1
F12 F 0.38615(15) 0.9309(3) 0.33909(11) 0.1148(17) Uani 0.826(6) 1 d D U P A 1
F10 F 0.3754(2) 0.8095(3) 0.33863(12) 0.112(2) Uani 0.826(6) 1 d D U P A 1
F9' F 0.4316(6) 0.8060(10) 0.3366(4) 0.124(5) Uiso 0.174(6) 1 d D U P A 2
F10' F 0.3674(5) 0.8234(14) 0.3398(6) 0.090(7) Uiso 0.174(6) 1 d D U P A 2
F11' F 0.4132(7) 0.8934(13) 0.3615(3) 0.129(7) Uiso 0.174(6) 1 d D U P A 2
F12' F 0.4009(6) 0.9032(11) 0.3194(3) 0.103(5) Uiso 0.174(6) 1 d D U P A 2
S1A S 0.48459(10) 0.7712(2) 0.51439(5) 0.1170(10) Uani 0.745(4) 1 d . U P B 1
F1A F 0.4729(3) 0.6984(6) 0.55313(17) 0.190(3) Uani 0.745(4) 1 d . U P B 1
F2A F 0.5314(3) 0.7300(4) 0.55355(14) 0.155(2) Uani 0.745(4) 1 d . U P B 1
F3A F 0.5110(4) 0.6446(5) 0.53071(17) 0.196(3) Uani 0.745(4) 1 d . U P B 1
O1A O 0.4557(3) 0.7255(6) 0.49981(17) 0.146(3) Uani 0.745(4) 1 d . U P B 1
O2A O 0.5179(4) 0.7706(6) 0.5011(2) 0.134(3) Uani 0.745(4) 1 d . U P B 1
O3A O 0.4761(3) 0.8338(5) 0.52820(14) 0.134(2) Uani 0.745(4) 1 d . U P B 1
C1A C 0.4997(5) 0.7075(8) 0.5382(2) 0.133(2) Uani 0.745(4) 1 d . U P B 1
S1F S 0.4624(4) 0.7332(8) 0.5212(2) 0.158(2) Uani 0.255(4) 1 d D U P B 2
F3F F 0.5214(10) 0.7973(17) 0.4991(5) 0.148(5) Uani 0.255(4) 1 d D U P B 2
F1F F 0.5403(7) 0.7213(13) 0.5259(5) 0.171(4) Uani 0.255(4) 1 d D U P B 2
F2F F 0.5096(8) 0.8399(12) 0.5327(4) 0.165(5) Uani 0.255(4) 1 d D U P B 2
O1F O 0.4754(9) 0.6598(12) 0.5225(6) 0.172(4) Uani 0.255(4) 1 d D U P B 2
O3F O 0.4421(7) 0.7808(15) 0.5028(4) 0.145(5) Uani 0.255(4) 1 d D U P B 2
O2F O 0.4453(9) 0.7460(18) 0.5427(5) 0.182(6) Uani 0.255(4) 1 d D U P B 2
C1F C 0.5182(6) 0.7804(13) 0.5232(5) 0.136(3) Uani 0.255(4) 1 d D U P B 2
S1B S 0.56465(12) 0.6206(2) 0.39190(11) 0.1127(12) Uani 0.5 1 d D U P C 1
F1B F 0.5375(3) 0.5266(6) 0.3575(3) 0.155(3) Uani 0.5 1 d D U P C 1
F2B F 0.5886(4) 0.5796(7) 0.3472(3) 0.166(4) Uani 0.5 1 d D U P C 1
F3B F 0.5314(4) 0.6368(7) 0.3463(3) 0.172(3) Uani 0.5 1 d D U P C 1
O1B O 0.5872(3) 0.6803(5) 0.3883(2) 0.100(2) Uani 0.5 1 d D U P C 1
O2B O 0.5267(3) 0.6314(6) 0.3963(3) 0.131(3) Uani 0.5 1 d D U P C 1
O3B O 0.5839(3) 0.5585(5) 0.4006(2) 0.121(3) Uani 0.5 1 d D U P C 1
C1B C 0.5540(5) 0.5876(9) 0.3550(3) 0.150(3) Uani 0.5 1 d D U P C 1
S1G S 0.4867(5) 0.6440(10) 0.3222(4) 0.181(5) Uani 0.2 1 d D U P D 2
C1G C 0.5287(8) 0.5691(15) 0.3190(6) 0.192(9) Uiso 0.2 1 d D U P D 2
F1G F 0.5233(12) 0.535(2) 0.2974(7) 0.250(15) Uiso 0.2 1 d D U P D 2
F3G F 0.5643(8) 0.5978(18) 0.3202(7) 0.189(7) Uiso 0.2 1 d D U P D 2
F2G F 0.5243(9) 0.5251(16) 0.3373(6) 0.169(7) Uiso 0.2 1 d D U P D 2
O2G O 0.4866(12) 0.675(2) 0.2966(6) 0.201(11) Uiso 0.2 1 d D U P D 2
O1G O 0.4984(10) 0.6921(17) 0.3394(6) 0.174(8) Uiso 0.2 1 d D U P D 2
O3G O 0.4514(8) 0.6074(19) 0.3221(7) 0.171(9) Uiso 0.2 1 d D U P D 2
S1H S 0.5501(5) 0.6054(8) 0.3710(3) 0.151(3) Uani 0.2 1 d D U P E 3
F1H F 0.5588(7) 0.6218(15) 0.4251(4) 0.147(6) Uiso 0.2 1 d D U P E 3
F2H F 0.5788(8) 0.7073(12) 0.4024(5) 0.142(6) Uiso 0.2 1 d D U P E 3
F3H F 0.6044(7) 0.5943(15) 0.4110(5) 0.142(6) Uiso 0.2 1 d D U P E 3
O3H O 0.5139(7) 0.6342(17) 0.3731(6) 0.144(5) Uiso 0.2 1 d D U P E 3
O2H O 0.5792(8) 0.6440(18) 0.3590(6) 0.152(5) Uiso 0.2 1 d D U P E 3
O1H O 0.5602(10) 0.5318(12) 0.3761(7) 0.153(5) Uiso 0.2 1 d D U P E 3
C1H C 0.5743(8) 0.6400(14) 0.4071(4) 0.122(4) Uiso 0.2 1 d D U P E 3
S1C S 0.65716(5) 0.33426(8) 0.34490(3) 0.0782(4) Uani 1 1 d . U . . .
F1C F 0.63751(12) 0.4646(2) 0.32899(8) 0.1063(11) Uani 1 1 d . U . . .
F2C F 0.62276(15) 0.4406(2) 0.36560(8) 0.1190(14) Uani 1 1 d . U . . .
F3C F 0.58888(11) 0.3958(2) 0.33352(9) 0.1060(12) Uani 1 1 d . U . . .
O1C O 0.65576(17) 0.3147(2) 0.31933(8) 0.1051(15) Uani 1 1 d . U . . .
O2C O 0.69395(14) 0.3618(3) 0.35585(10) 0.1077(15) Uani 1 1 d . U . . .
O3C O 0.63901(13) 0.2854(2) 0.36025(8) 0.0863(11) Uani 1 1 d . U . . .
C1C C 0.6246(2) 0.4129(3) 0.34320(12) 0.0840(15) Uani 1 1 d . U . . .
S1D S 0.63056(6) -0.09939(10) 0.44692(4) 0.0977(5) Uani 1 1 d . U . . .
F1D F 0.59826(18) -0.0007(3) 0.47142(12) 0.157(2) Uani 1 1 d . U . . .
F2D F 0.56815(16) -0.1038(4) 0.46954(11) 0.157(2) Uani 1 1 d . U . . .
F3D F 0.56223(15) -0.0341(3) 0.43730(10) 0.1342(16) Uani 1 1 d . U . . .
O1D O 0.65436(15) -0.1226(3) 0.46926(9) 0.1080(14) Uani 1 1 d . U . . .
O2D O 0.64726(19) -0.0424(4) 0.43386(13) 0.144(2) Uani 1 1 d . U . . .
O3D O 0.6123(2) -0.1570(3) 0.43204(11) 0.136(2) Uani 1 1 d . U . . .
C1D C 0.5876(3) -0.0571(4) 0.45646(16) 0.110(2) Uani 1 1 d . U . . .
S1E S 0.1237(3) 0.0547(4) 0.26112(16) 0.105(2) Uani 0.3 1 d D U P F 1
F1E F 0.1001(9) 0.0664(16) 0.2110(5) 0.232(14) Uiso 0.3 1 d D U P F 1
F2E F 0.0582(5) 0.0212(11) 0.2332(4) 0.150(6) Uiso 0.3 1 d D U P F 1
F3E F 0.1090(6) -0.0409(10) 0.2237(4) 0.146(6) Uiso 0.3 1 d D U P F 1
O1E O 0.1625(5) 0.0464(11) 0.2584(4) 0.115(6) Uiso 0.3 1 d D U P F 1
O2E O 0.1143(6) 0.0074(10) 0.2789(3) 0.127(6) Uiso 0.3 1 d D U P F 1
O3E O 0.1069(5) 0.1255(8) 0.2650(4) 0.105(5) Uiso 0.3 1 d D U P F 1
C1E C 0.0954(6) 0.0224(12) 0.2293(4) 0.140(8) Uiso 0.3 1 d D U P F 1
S1I S 0.1238(6) 0.0336(14) 0.2479(5) 0.162(4) Uani 0.15 1 d D U P G 2
O2I O 0.1489(12) 0.023(3) 0.2702(7) 0.150(8) Uiso 0.15 1 d D U P G 2
O1I O 0.1356(12) 0.087(2) 0.2327(8) 0.165(8) Uiso 0.15 1 d D U P G 2
O3I O 0.1044(13) -0.0318(19) 0.2391(9) 0.172(9) Uiso 0.15 1 d D U P G 2
F1I F 0.0575(11) 0.125(2) 0.2461(8) 0.201(11) Uiso 0.15 1 d D U P G 2
F2I F 0.0535(11) 0.035(2) 0.2693(8) 0.197(9) Uiso 0.15 1 d D U P G 2
F3I F 0.0913(12) 0.123(2) 0.2821(7) 0.185(9) Uiso 0.15 1 d D U P G 2
C1I C 0.0778(9) 0.0842(19) 0.2629(7) 0.176(6) Uiso 0.15 1 d D U P G 2
S1J S 0.1055(7) 0.0540(13) 0.2644(4) 0.173(4) Uani 0.15 1 d D U P H 3
O2J O 0.0814(15) 0.009(3) 0.2765(8) 0.190(9) Uiso 0.15 1 d D U P H 3
O1J O 0.1448(10) 0.028(3) 0.2627(9) 0.145(7) Uiso 0.15 1 d D U P H 3
O3J O 0.0971(19) 0.1267(18) 0.2681(10) 0.178(9) Uiso 0.15 1 d D U P H 3
F2J F 0.1154(11) 0.063(2) 0.2151(6) 0.142(8) Uiso 0.15 1 d D U P H 3
F3J F 0.0822(14) -0.0279(19) 0.2183(8) 0.194(12) Uiso 0.15 1 d D U P H 3
F1J F 0.0544(11) 0.075(2) 0.2177(8) 0.201(12) Uiso 0.15 1 d D U P H 3
C1J C 0.0859(10) 0.039(2) 0.2270(5) 0.171(6) Uiso 0.15 1 d D U P H 3
N1S N 0.28418(19) 0.0589(3) 0.12384(11) 0.0967(16) Uani 1 1 d D U . . .
C1S C 0.2901(2) -0.0010(4) 0.12020(13) 0.0931(18) Uani 1 1 d D U . . .
C2S C 0.2969(3) -0.0765(4) 0.11574(18) 0.128(3) Uani 1 1 d D U . . .
H2S1 H 0.312983 -0.097232 0.130214 0.192 Uiso 1 1 calc R U . . .
H2S2 H 0.310599 -0.081612 0.101001 0.192 Uiso 1 1 calc R U . . .
H2S3 H 0.271598 -0.101829 0.112988 0.192 Uiso 1 1 calc R U . . .
N2S N 0.1656(2) 0.5249(4) 0.24440(14) 0.122(2) Uani 1 1 d . U . . .
C3S C 0.1374(2) 0.5116(4) 0.23397(14) 0.0938(19) Uani 1 1 d . U . . .
C4S C 0.0995(3) 0.4907(5) 0.2222(2) 0.139(3) Uani 1 1 d . U . . .
H4S1 H 0.102537 0.459243 0.207977 0.208 Uiso 1 1 calc R U . . .
H4S2 H 0.084520 0.533684 0.216320 0.208 Uiso 1 1 calc R U . . .
H4S3 H 0.085411 0.464660 0.234107 0.208 Uiso 1 1 calc R U . . .
N3S N 0.5635(2) 0.5134(3) 0.48960(13) 0.114(2) Uani 1 1 d . U . . .
C5S C 0.5409(2) 0.5529(5) 0.48081(15) 0.106(2) Uani 1 1 d . U . . .
C6S C 0.5147(3) 0.6115(7) 0.4691(2) 0.168(4) Uani 1 1 d . U . . .
H6S1 H 0.514889 0.652213 0.480651 0.252 Uiso 1 1 calc R U . . .
H6S2 H 0.487869 0.593083 0.465301 0.252 Uiso 1 1 calc R U . . .
H6S3 H 0.524378 0.627544 0.453705 0.252 Uiso 1 1 calc R U . . .
N4S N 0.1603(7) 0.3613(11) 0.3275(5) 0.127(6) Uiso 0.34 1 d D U P I 1
C7S C 0.1372(7) 0.3141(12) 0.3262(5) 0.106(5) Uiso 0.34 1 d D U P I 1
C8S C 0.1126(8) 0.2515(13) 0.3286(6) 0.132(7) Uiso 0.34 1 d D U P I 1
H8S1 H 0.121969 0.211151 0.319301 0.197 Uiso 0.34 1 calc R U P I 1
H8S2 H 0.085349 0.262837 0.322037 0.197 Uiso 0.34 1 calc R U P I 1
H8S3 H 0.113837 0.238356 0.346243 0.197 Uiso 0.34 1 calc R U P I 1
N4X N 0.1424(5) 0.3584(8) 0.3227(3) 0.092(4) Uiso 0.4 1 d D U P J 2
C7X C 0.1205(6) 0.3101(9) 0.3175(4) 0.102(5) Uiso 0.4 1 d D U P J 2
C8X C 0.0964(7) 0.2471(11) 0.3132(5) 0.126(6) Uiso 0.4 1 d D U P J 2
H8X1 H 0.096511 0.220122 0.328717 0.188 Uiso 0.4 1 calc R U P J 2
H8X2 H 0.106873 0.216623 0.300721 0.188 Uiso 0.4 1 calc R U P J 2
H8X3 H 0.069449 0.261511 0.307015 0.188 Uiso 0.4 1 calc R U P J 2
N4Z N 0.1243(8) 0.3511(14) 0.3140(5) 0.109(6) Uiso 0.26 1 d D U P K 3
C7Z C 0.1006(8) 0.3086(14) 0.3075(6) 0.097(5) Uiso 0.26 1 d D U P K 3
C8Z C 0.0709(10) 0.2557(18) 0.2990(8) 0.142(10) Uiso 0.26 1 d D U P K 3
H8Z1 H 0.081305 0.221310 0.288249 0.213 Uiso 0.26 1 d R U P K 3
H8Z2 H 0.048232 0.278729 0.290144 0.213 Uiso 0.26 1 d R U P K 3
H8Z3 H 0.063477 0.231425 0.313332 0.213 Uiso 0.26 1 d R U P K 3
N5S N 0.0350(5) -0.2463(11) 0.2766(4) 0.150(5) Uiso 0.484(3) 1 d D U P L 1
C9S C 0.0428(7) -0.1862(13) 0.2751(5) 0.155(7) Uiso 0.484(3) 1 d D U P L 1
C10S C 0.0604(9) -0.1240(14) 0.2640(6) 0.219(11) Uiso 0.484(3) 1 d D U P L 1
H10A H 0.085150 -0.111152 0.274058 0.329 Uiso 0.484(3) 1 calc R U P L 1
H10B H 0.042226 -0.083052 0.263321 0.329 Uiso 0.484(3) 1 calc R U P L 1
H10C H 0.065551 -0.136279 0.247073 0.329 Uiso 0.484(3) 1 calc R U P L 1
N5X N -0.0108(17) -0.086(3) 0.3232(11) 0.179(11) Uiso 0.183(3) 1 d D U P M 2
C9X C -0.005(2) -0.131(4) 0.3088(13) 0.166(10) Uiso 0.183(3) 1 d D U P M 2
C10X C 0.017(2) -0.162(4) 0.2893(12) 0.163(10) Uiso 0.183(3) 1 d D U P M 2
H10D H -0.001138 -0.189109 0.277237 0.244 Uiso 0.183(3) 1 calc R U P M 2
H10E H 0.037528 -0.194350 0.297018 0.244 Uiso 0.183(3) 1 calc R U P M 2
H10F H 0.028999 -0.122917 0.280672 0.244 Uiso 0.183(3) 1 calc R U P M 2
C9Z C -0.0324(10) -0.130(2) 0.3141(7) 0.159(9) Uiso 0.333(3) 1 d D U P N 3
N5Z N -0.0499(10) -0.0896(19) 0.3257(7) 0.195(10) Uiso 0.333(3) 1 d D U P N 3
C10Z C 0.0012(11) -0.163(2) 0.3045(9) 0.177(10) Uiso 0.333(3) 1 d D U P N 3
H10G H 0.005051 -0.139851 0.288609 0.266 Uiso 0.333(3) 1 calc R U P N 3
H10H H -0.003573 -0.214309 0.301842 0.266 Uiso 0.333(3) 1 calc R U P N 3
H10I H 0.024766 -0.155665 0.316434 0.266 Uiso 0.333(3) 1 calc R U P N 3
S1K S 0.5105(2) -0.0979(4) 0.26618(13) 0.142(2) Uani 0.3 1 d G U P O -1
O1K O 0.5499(3) -0.0690(5) 0.26977(19) 0.157(6) Uiso 0.3 1 d G U P O -1
O2K O 0.5065(3) -0.1687(4) 0.25498(19) 0.178(6) Uiso 0.3 1 d G U P O -1
O3K O 0.4873(3) -0.0854(7) 0.28633(17) 0.164(6) Uiso 0.3 1 d G U P O -1
C1K C 0.4859(3) -0.0395(6) 0.2412(2) 0.171(6) Uiso 0.3 1 d G U P O -1
F1K F 0.4481(3) -0.0579(9) 0.2350(3) 0.266(13) Uiso 0.3 1 d G U P O -1
F2K F 0.4863(5) 0.0298(5) 0.2480(3) 0.242(11) Uiso 0.3 1 d G U P O -1
F3K F 0.5033(5) -0.0434(9) 0.22045(17) 0.201(9) Uiso 0.3 1 d G U P O -1
S1L S 0.5311(2) -0.1023(4) 0.27441(14) 0.158(3) Uani 0.2 1 d G U P O -2
O1L O 0.5649(3) -0.1272(7) 0.2908(2) 0.175(9) Uiso 0.2 1 d G U P O -2
O2L O 0.5059(4) -0.0521(5) 0.28530(17) 0.155(7) Uiso 0.2 1 d G U P O -2
O3L O 0.5381(3) -0.0864(6) 0.24921(16) 0.167(6) Uiso 0.2 1 d G U P O -2
C1L C 0.5002(3) -0.1842(4) 0.2703(2) 0.162(5) Uiso 0.2 1 d G U P O -2
F1L F 0.4666(3) -0.1723(6) 0.2554(3) 0.205(11) Uiso 0.2 1 d G U P O -2
F2L F 0.5186(5) -0.2384(4) 0.2603(3) 0.194(10) Uiso 0.2 1 d G U P O -2
F3L F 0.4902(5) -0.2082(7) 0.2920(3) 0.246(14) Uiso 0.2 1 d G U P O -2
O1S O 0.4079(6) 0.0080(11) 0.4764(5) 0.129(5) Uiso 0.25 1 d D U P P 1
C52S C 0.4285(8) -0.0573(13) 0.4770(6) 0.105(7) Uiso 0.25 1 d D U P P 1
H52A H 0.449556 -0.058973 0.491277 0.126 Uiso 0.25 1 calc R U P P 1
H52B H 0.440273 -0.065089 0.461410 0.126 Uiso 0.25 1 calc R U P P 1
C54S C 0.4095(10) 0.0804(14) 0.4725(7) 0.114(6) Uiso 0.25 1 d D U P P 1
H54A H 0.429457 0.100932 0.485363 0.137 Uiso 0.25 1 calc R U P P 1
H54B H 0.418968 0.088380 0.456182 0.137 Uiso 0.25 1 calc R U P P 1
C53S C 0.3984(8) -0.1096(14) 0.4797(6) 0.108(8) Uiso 0.25 1 d D U P P 1
H53A H 0.377953 -0.087568 0.488421 0.162 Uiso 0.25 1 calc R U P P 1
H53B H 0.409921 -0.150726 0.489358 0.162 Uiso 0.25 1 calc R U P P 1
H53C H 0.386783 -0.126031 0.463244 0.162 Uiso 0.25 1 calc R U P P 1
C55S C 0.3760(7) 0.1181(13) 0.4728(5) 0.085(6) Uiso 0.25 1 d D U P P 1
H55A H 0.354642 0.094301 0.462141 0.128 Uiso 0.25 1 calc R U P P 1
H55B H 0.379614 0.167044 0.466647 0.128 Uiso 0.25 1 calc R U P P 1
H55C H 0.369336 0.120547 0.489887 0.128 Uiso 0.25 1 calc R U P P 1
N6S N 0.4600(9) 0.0329(19) 0.4721(7) 0.161(9) Uiso 0.25 1 d D U P Q 2
C11S C 0.4338(9) 0.0708(16) 0.4715(6) 0.108(6) Uiso 0.25 1 d D U P Q 2
C12S C 0.4011(8) 0.1243(16) 0.4694(6) 0.101(7) Uiso 0.25 1 d D U P Q 2
H12A H 0.382020 0.112344 0.454985 0.152 Uiso 0.25 1 calc R U P Q 2
H12B H 0.411763 0.172627 0.467217 0.152 Uiso 0.25 1 calc R U P Q 2
H12C H 0.388179 0.123153 0.484531 0.152 Uiso 0.25 1 calc R U P Q 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N9 2.085(4) . ?
Ni1 N6 2.087(4) . ?
Ni1 N5 2.093(4) . ?
Ni1 N1 2.096(4) . ?
Ni1 N10 2.111(4) . ?
Ni1 N2 2.133(4) . ?
Ni2 N13 2.084(4) . ?
Ni2 N18 2.087(4) . ?
Ni2 N17 2.092(5) . ?
Ni2 N4 2.103(4) . ?
Ni2 N3 2.112(4) . ?
Ni2 N14 2.126(4) . ?
Ni3 N21 2.086(4) . ?
Ni3 N7 2.089(4) . ?
Ni3 N8 2.094(5) . ?
Ni3 N22 2.108(5) . ?
Ni3 N20 2.113(4) . ?
Ni3 N19 2.118(4) . ?
Ni4 N23 2.075(5) . ?
Ni4 N24 2.090(4) . ?
Ni4 N16 2.091(5) . ?
Ni4 N11 2.116(4) . ?
Ni4 N12 2.120(5) . ?
Ni4 N15 2.121(5) . ?
N1 C5 1.333(6) . ?
N1 C1 1.354(6) . ?
N2 C6 1.277(7) . ?
N2 C7 1.438(6) . ?
N3 C19 1.276(7) . ?
N3 C16 1.452(6) . ?
N4 C20 1.338(7) . ?
N4 C24 1.340(6) . ?
N5 C25 1.330(7) . ?
N5 C29 1.336(7) . ?
N6 C30 1.268(7) . ?
N6 C31 1.447(7) . ?
N7 C43 1.262(7) . ?
N7 C40 1.443(7) . ?
N8 C48 1.320(7) . ?
N8 C44 1.340(8) . ?
N9 C49 1.343(7) . ?
N9 C53 1.355(7) . ?
N10 C54 1.278(7) . ?
N10 C55 1.457(7) . ?
N11 C67 1.283(7) . ?
N11 C64 1.427(7) . ?
N12 C72 1.325(7) . ?
N12 C68 1.331(7) . ?
N13 C73 1.329(7) . ?
N13 C77 1.358(6) . ?
N14 C78 1.274(6) . ?
N14 C79 1.435(6) . ?
N15 C91 1.238(7) . ?
N15 C88 1.438(7) . ?
N16 C96 1.309(7) . ?
N16 C92 1.366(7) . ?
N17 C97 1.333(7) . ?
N17 C101 1.350(8) . ?
N18 C102 1.244(7) . ?
N18 C103 1.453(6) . ?
N19 C115 1.264(7) . ?
N19 C112 1.444(6) . ?
N20 C120 1.336(6) . ?
N20 C116 1.341(6) . ?
N21 C121 1.336(7) . ?
N21 C125 1.352(7) . ?
N22 C126 1.265(6) . ?
N22 C127 1.433(7) . ?
N23 C139 1.302(7) . ?
N23 C136 1.420(7) . ?
N24 C144 1.306(7) . ?
N24 C140 1.348(7) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(7) . ?
C6 H6 0.9500 . ?
C7 C12 1.354(7) . ?
C7 C8 1.392(7) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 C13 1.478(7) . ?
C11 C12 1.390(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C13 C18 1.399(8) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(8) . ?
C17 C18 1.415(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.464(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(8) . ?
C21 C22 1.410(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.466(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(8) . ?
C31 C36 1.399(8) . ?
C32 C33 1.370(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 C37 1.478(8) . ?
C35 C36 1.395(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.403(7) . ?
C37 C42 1.406(8) . ?
C38 C39 1.391(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(8) . ?
C41 C42 1.360(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.466(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(10) . ?
C45 C46 1.390(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.350(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.423(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.364(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.437(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(8) . ?
C55 C60 1.403(8) . ?
C56 C57 1.396(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.410(9) . ?
C58 C61 1.516(8) . ?
C59 C60 1.385(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.358(8) . ?
C61 C66 1.391(9) . ?
C62 C63 1.386(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.350(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.405(9) . ?
C65 C66 1.370(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.460(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(8) . ?
C69 C70 1.389(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.414(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.366(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.368(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.476(7) . ?
C78 H78 0.9500 . ?
C79 C84 1.372(7) . ?
C79 C80 1.399(7) . ?
C80 C81 1.391(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(7) . ?
C82 C85 1.498(8) . ?
C83 C84 1.400(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.354(8) . ?
C85 C86 1.379(8) . ?
C86 C87 1.390(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.380(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.386(7) . ?
C89 C90 1.388(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.496(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(8) . ?
C93 C94 1.408(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.370(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.400(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.380(9) . ?
C97 H97 0.9500 . ?
C98 C99 1.387(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.405(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.375(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.499(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.373(7) . ?
C103 C108 1.382(8) . ?
C104 C105 1.374(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.384(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.390(7) . ?
C106 C109 1.497(7) . ?
C107 C108 1.403(7) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.375(8) . ?
C109 C114 1.408(8) . ?
C110 C111 1.370(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.390(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.354(8) . ?
C113 C114 1.373(8) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.479(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.379(8) . ?
C117 C118 1.412(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.352(8) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(8) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.383(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.369(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.379(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.394(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.479(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.363(8) . ?
C127 C132 1.383(7) . ?
C128 C129 1.393(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.388(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.388(8) . ?
C130 C133 1.501(8) . ?
C131 C132 1.391(8) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 C134 1.383(8) . ?
C133 C138 1.391(8) . ?
C134 C135 1.403(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.383(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.369(8) . ?
C137 C138 1.397(8) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 C140 1.470(8) . ?
C139 H139 0.9500 . ?
C140 C141 1.367(8) . ?
C141 C142 1.359(9) . ?
C141 H141 0.9500 . ?
C142 C143 1.372(10) . ?
C142 H142 0.9500 . ?
C143 C144 1.406(9) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
B1 F4 1.344(7) . ?
B1 F2 1.374(6) . ?
B1 F1 1.411(6) . ?
B1 F3 1.444(6) . ?
B2 F7 1.361(6) . ?
B2 F6 1.372(6) . ?
B2 F5 1.386(7) . ?
B2 F8 1.401(6) . ?
B3 F11' 1.330(12) . ?
B3 F10 1.345(7) . ?
B3 F12' 1.349(11) . ?
B3 F9 1.372(7) . ?
B3 F11 1.389(7) . ?
B3 F10' 1.413(12) . ?
B3 F9' 1.426(12) . ?
B3 F12 1.427(7) . ?
S1A O2A 1.423(11) . ?
S1A O3A 1.431(9) . ?
S1A O1A 1.458(9) . ?
S1A C1A 1.778(14) . ?
F1A C1A 1.308(16) . ?
F2A C1A 1.347(15) . ?
F3A C1A 1.310(16) . ?
S1F O2F 1.39(2) . ?
S1F O1F 1.43(2) . ?
S1F O3F 1.44(2) . ?
S1F C1F 2.10(2) . ?
F3F C1F 1.358(19) . ?
F1F C1F 1.329(17) . ?
F2F C1F 1.268(17) . ?
S1B O2B 1.364(10) . ?
S1B O1B 1.378(9) . ?
S1B O3B 1.382(9) . ?
S1B C1B 2.077(17) . ?
F1B C1B 1.279(15) . ?
F2B C1B 1.314(15) . ?
F3B C1B 1.252(15) . ?
S1G O1G 1.32(2) . ?
S1G O3G 1.39(2) . ?
S1G O2G 1.50(2) . ?
S1G C1G 2.02(2) . ?
C1G F2G 1.307(19) . ?
C1G F3G 1.324(19) . ?
C1G F1G 1.326(19) . ?
S1H O3H 1.37(2) . ?
S1H O1H 1.43(2) . ?
S1H O2H 1.44(2) . ?
S1H C1H 2.13(2) . ?
F1H C1H 1.217(18) . ?
F2H C1H 1.286(18) . ?
F3H C1H 1.332(18) . ?
S1C O2C 1.420(5) . ?
S1C O3C 1.424(4) . ?
S1C O1C 1.426(4) . ?
S1C C1C 1.830(7) . ?
F1C C1C 1.339(7) . ?
F2C C1C 1.326(7) . ?
F3C C1C 1.311(8) . ?
S1D O2D 1.430(6) . ?
S1D O3D 1.434(6) . ?
S1D O1D 1.439(5) . ?
S1D C1D 1.798(9) . ?
F1D C1D 1.345(9) . ?
F2D C1D 1.348(9) . ?
F3D C1D 1.339(9) . ?
S1E O1E 1.364(16) . ?
S1E O2E 1.370(17) . ?
S1E O3E 1.460(15) . ?
S1E C1E 1.962(19) . ?
F1E C1E 1.312(18) . ?
F2E C1E 1.316(17) . ?
F3E C1E 1.313(17) . ?
S1I O1I 1.38(2) . ?
S1I O2I 1.40(2) . ?
S1I O3I 1.44(2) . ?
S1I C1I 2.08(2) . ?
F1I C1I 1.312(19) . ?
F2I C1I 1.310(19) . ?
F3I C1I 1.302(19) . ?
S1J O2J 1.40(2) . ?
S1J O3J 1.40(2) . ?
S1J O1J 1.44(2) . ?
S1J C1J 2.07(2) . ?
F2J C1J 1.34(2) . ?
F3J C1J 1.331(19) . ?
F1J C1J 1.318(19) . ?
N1S C1S 1.150(7) . ?
C1S C2S 1.445(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.083(9) . ?
C3S C4S 1.430(11) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.128(10) . ?
C5S C6S 1.499(13) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.177(12) . ?
C7S C8S 1.451(12) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N4X C7X 1.180(11) . ?
C7X C8X 1.433(11) . ?
C8X H8X1 0.9800 . ?
C8X H8X2 0.9800 . ?
C8X H8X3 0.9800 . ?
N4Z C7Z 1.156(12) . ?
C7Z C8Z 1.448(12) . ?
C8Z H8Z1 0.9600 . ?
C8Z H8Z2 0.9600 . ?
C8Z H8Z3 0.9600 . ?
N5S C9S 1.153(15) . ?
C9S C10S 1.466(16) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N5X C9X 1.181(19) . ?
C9X C10X 1.49(2) . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C9Z N5Z 1.190(17) . ?
C9Z C10Z 1.450(17) . ?
C10Z H10G 0.9800 . ?
C10Z H10H 0.9800 . ?
C10Z H10I 0.9800 . ?
S1K O2K 1.4450 . ?
S1K O1K 1.4451 . ?
S1K O3K 1.4452 . ?
S1K C1K 1.8512 . ?
C1K F1K 1.3384 . ?
C1K F2K 1.3385 . ?
C1K F3K 1.3385 . ?
S1L O3L 1.4449 . ?
S1L O1L 1.4450 . ?
S1L O2L 1.4451 . ?
S1L C1L 1.8513 . ?
C1L F2L 1.3383 . ?
C1L F3L 1.3385 . ?
C1L F1L 1.3386 . ?
O1S C54S 1.36(2) . ?
O1S C52S 1.40(2) . ?
C52S C53S 1.44(3) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C54S C55S 1.35(3) . ?
C54S H54A 0.9900 . ?
C54S H54B 0.9900 . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
C55S H55A 0.9800 . ?
C55S H55B 0.9800 . ?
C55S H55C 0.9800 . ?
N6S C11S 1.139(16) . ?
C11S C12S 1.488(16) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Ni1 N6 171.80(18) . . ?
N9 Ni1 N5 95.06(17) . . ?
N6 Ni1 N5 78.23(17) . . ?
N9 Ni1 N1 96.85(16) . . ?
N6 Ni1 N1 88.65(16) . . ?
N5 Ni1 N1 96.39(16) . . ?
N9 Ni1 N10 78.62(17) . . ?
N6 Ni1 N10 96.68(16) . . ?
N5 Ni1 N10 91.34(17) . . ?
N1 Ni1 N10 171.39(17) . . ?
N9 Ni1 N2 87.26(16) . . ?
N6 Ni1 N2 99.91(16) . . ?
N5 Ni1 N2 173.68(16) . . ?
N1 Ni1 N2 77.48(16) . . ?
N10 Ni1 N2 94.89(16) . . ?
N13 Ni2 N18 92.78(16) . . ?
N13 Ni2 N17 93.89(16) . . ?
N18 Ni2 N17 78.48(17) . . ?
N13 Ni2 N4 93.01(15) . . ?
N18 Ni2 N4 173.26(15) . . ?
N17 Ni2 N4 97.68(16) . . ?
N13 Ni2 N3 170.14(17) . . ?
N18 Ni2 N3 96.28(17) . . ?
N17 Ni2 N3 91.74(17) . . ?
N4 Ni2 N3 78.20(16) . . ?
N13 Ni2 N14 78.43(15) . . ?
N18 Ni2 N14 97.79(15) . . ?
N17 Ni2 N14 171.37(17) . . ?
N4 Ni2 N14 86.76(15) . . ?
N3 Ni2 N14 96.43(16) . . ?
N21 Ni3 N7 94.88(16) . . ?
N21 Ni3 N8 95.70(18) . . ?
N7 Ni3 N8 78.46(19) . . ?
N21 Ni3 N22 78.43(17) . . ?
N7 Ni3 N22 97.33(18) . . ?
N8 Ni3 N22 172.55(16) . . ?
N21 Ni3 N20 93.39(15) . . ?
N7 Ni3 N20 171.57(16) . . ?
N8 Ni3 N20 99.11(18) . . ?
N22 Ni3 N20 85.92(16) . . ?
N21 Ni3 N19 171.18(17) . . ?
N7 Ni3 N19 93.47(16) . . ?
N8 Ni3 N19 88.74(17) . . ?
N22 Ni3 N19 97.69(16) . . ?
N20 Ni3 N19 78.36(16) . . ?
N23 Ni4 N24 79.40(17) . . ?
N23 Ni4 N16 175.74(17) . . ?
N24 Ni4 N16 98.72(18) . . ?
N23 Ni4 N11 96.58(17) . . ?
N24 Ni4 N11 167.79(17) . . ?
N16 Ni4 N11 86.02(18) . . ?
N23 Ni4 N12 90.27(18) . . ?
N24 Ni4 N12 90.15(17) . . ?
N16 Ni4 N12 93.56(18) . . ?
N11 Ni4 N12 78.29(17) . . ?
N23 Ni4 N15 97.11(18) . . ?
N24 Ni4 N15 95.12(17) . . ?
N16 Ni4 N15 79.20(18) . . ?
N11 Ni4 N15 96.83(17) . . ?
N12 Ni4 N15 171.61(18) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Ni1 114.7(3) . . ?
C1 N1 Ni1 127.2(4) . . ?
C6 N2 C7 117.3(4) . . ?
C6 N2 Ni1 112.9(3) . . ?
C7 N2 Ni1 128.7(3) . . ?
C19 N3 C16 118.6(4) . . ?
C19 N3 Ni2 113.6(3) . . ?
C16 N3 Ni2 127.6(4) . . ?
C20 N4 C24 118.1(4) . . ?
C20 N4 Ni2 113.1(3) . . ?
C24 N4 Ni2 128.3(4) . . ?
C25 N5 C29 118.1(5) . . ?
C25 N5 Ni1 128.3(4) . . ?
C29 N5 Ni1 113.5(3) . . ?
C30 N6 C31 121.0(4) . . ?
C30 N6 Ni1 114.4(4) . . ?
C31 N6 Ni1 124.0(3) . . ?
C43 N7 C40 119.3(5) . . ?
C43 N7 Ni3 114.3(4) . . ?
C40 N7 Ni3 126.1(4) . . ?
C48 N8 C44 118.6(6) . . ?
C48 N8 Ni3 128.3(5) . . ?
C44 N8 Ni3 113.1(4) . . ?
C49 N9 C53 119.7(5) . . ?
C49 N9 Ni1 127.5(4) . . ?
C53 N9 Ni1 112.8(3) . . ?
C54 N10 C55 119.4(4) . . ?
C54 N10 Ni1 113.1(4) . . ?
C55 N10 Ni1 127.4(3) . . ?
C67 N11 C64 118.3(4) . . ?
C67 N11 Ni4 112.6(4) . . ?
C64 N11 Ni4 127.9(3) . . ?
C72 N12 C68 118.3(5) . . ?
C72 N12 Ni4 128.5(4) . . ?
C68 N12 Ni4 113.1(3) . . ?
C73 N13 C77 118.1(4) . . ?
C73 N13 Ni2 127.4(3) . . ?
C77 N13 Ni2 114.4(3) . . ?
C78 N14 C79 117.9(4) . . ?
C78 N14 Ni2 112.8(3) . . ?
C79 N14 Ni2 128.2(3) . . ?
C91 N15 C88 117.4(5) . . ?
C91 N15 Ni4 113.4(4) . . ?
C88 N15 Ni4 129.2(3) . . ?
C96 N16 C92 117.7(5) . . ?
C96 N16 Ni4 129.3(4) . . ?
C92 N16 Ni4 112.3(4) . . ?
C97 N17 C101 117.1(5) . . ?
C97 N17 Ni2 129.0(4) . . ?
C101 N17 Ni2 113.9(3) . . ?
C102 N18 C103 119.2(5) . . ?
C102 N18 Ni2 115.2(4) . . ?
C103 N18 Ni2 125.6(3) . . ?
C115 N19 C112 116.9(4) . . ?
C115 N19 Ni3 113.5(3) . . ?
C112 N19 Ni3 129.3(3) . . ?
C120 N20 C116 117.9(5) . . ?
C120 N20 Ni3 128.6(3) . . ?
C116 N20 Ni3 112.8(3) . . ?
C121 N21 C125 118.5(4) . . ?
C121 N21 Ni3 128.3(4) . . ?
C125 N21 Ni3 113.2(3) . . ?
C126 N22 C127 118.8(5) . . ?
C126 N22 Ni3 114.7(4) . . ?
C127 N22 Ni3 125.5(3) . . ?
C139 N23 C136 118.2(5) . . ?
C139 N23 Ni4 114.1(4) . . ?
C136 N23 Ni4 127.7(3) . . ?
C144 N24 C140 117.8(5) . . ?
C144 N24 Ni4 128.6(4) . . ?
C140 N24 Ni4 113.0(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 114.8(4) . . ?
C4 C5 C6 122.8(5) . . ?
N2 C6 C5 119.2(5) . . ?
N2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C12 C7 C8 120.3(5) . . ?
C12 C7 N2 121.3(4) . . ?
C8 C7 N2 118.4(4) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 115.8(5) . . ?
C11 C10 C13 123.4(5) . . ?
C9 C10 C13 120.8(4) . . ?
C10 C11 C12 122.1(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 118.2(5) . . ?
C14 C13 C10 121.6(5) . . ?
C18 C13 C10 120.2(5) . . ?
C13 C14 C15 122.8(5) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C16 118.0(5) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 N3 120.2(5) . . ?
C15 C16 N3 118.4(5) . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.8(5) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N3 C19 C20 118.7(5) . . ?
N3 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C21 123.1(5) . . ?
N4 C20 C19 115.8(5) . . ?
C21 C20 C19 121.2(5) . . ?
C20 C21 C22 117.5(5) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N4 C24 C23 122.5(5) . . ?
N4 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N5 C25 C26 122.5(6) . . ?
N5 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.2(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
N5 C29 C28 123.2(5) . . ?
N5 C29 C30 115.1(5) . . ?
C28 C29 C30 121.7(5) . . ?
N6 C30 C29 118.2(5) . . ?
N6 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C36 120.3(5) . . ?
C32 C31 N6 119.9(5) . . ?
C36 C31 N6 119.6(5) . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 122.3(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 117.9(5) . . ?
C33 C34 C37 119.9(5) . . ?
C35 C34 C37 122.3(5) . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.1(5) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C38 C37 C42 118.3(5) . . ?
C38 C37 C34 120.3(5) . . ?
C42 C37 C34 121.4(5) . . ?
C39 C38 C37 120.3(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.7(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 N7 120.9(5) . . ?
C39 C40 N7 118.7(4) . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
N7 C43 C44 118.7(5) . . ?
N7 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N8 C44 C45 121.8(6) . . ?
N8 C44 C43 115.2(6) . . ?
C45 C44 C43 123.0(6) . . ?
C44 C45 C46 120.0(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 117.8(8) . . ?
C47 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C46 C47 C48 119.7(7) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
N8 C48 C47 122.1(7) . . ?
N8 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
N9 C49 C50 119.2(6) . . ?
N9 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 118.7(6) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
N9 C53 C52 122.2(5) . . ?
N9 C53 C54 116.1(4) . . ?
C52 C53 C54 121.7(5) . . ?
N10 C54 C53 119.2(5) . . ?
N10 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C60 119.7(5) . . ?
C56 C55 N10 119.8(5) . . ?
C60 C55 N10 120.2(5) . . ?
C55 C56 C57 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 119.3(5) . . ?
C57 C58 C61 121.8(5) . . ?
C59 C58 C61 118.9(5) . . ?
C60 C59 C58 120.3(5) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 119.6(6) . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C62 C61 C66 118.2(5) . . ?
C62 C61 C58 120.6(5) . . ?
C66 C61 C58 121.2(5) . . ?
C61 C62 C63 121.2(5) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.1(5) . . ?
C63 C64 N11 123.2(5) . . ?
C65 C64 N11 117.6(5) . . ?
C66 C65 C64 119.3(6) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C61 121.2(6) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
N11 C67 C68 119.6(5) . . ?
N11 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
N12 C68 C69 122.9(5) . . ?
N12 C68 C67 115.6(5) . . ?
C69 C68 C67 121.5(5) . . ?
C68 C69 C70 118.2(6) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C71 C70 C69 119.3(6) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C70 C71 C72 118.4(6) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
N12 C72 C71 122.8(6) . . ?
N12 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
N13 C73 C74 121.9(5) . . ?
N13 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C75 C74 C73 118.4(5) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C74 C75 C76 120.4(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 117.5(5) . . ?
C77 C76 H76 121.2 . . ?
C75 C76 H76 121.2 . . ?
N13 C77 C76 123.7(5) . . ?
N13 C77 C78 113.9(4) . . ?
C76 C77 C78 122.4(5) . . ?
N14 C78 C77 119.8(4) . . ?
N14 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C84 C79 C80 119.9(5) . . ?
C84 C79 N14 120.4(4) . . ?
C80 C79 N14 119.6(5) . . ?
C81 C80 C79 119.0(5) . . ?
C81 C80 H80 120.5 . . ?
C79 C80 H80 120.5 . . ?
C80 C81 C82 121.7(5) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C83 C82 C81 118.2(5) . . ?
C83 C82 C85 120.0(5) . . ?
C81 C82 C85 121.7(5) . . ?
C82 C83 C84 120.8(5) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 120.4(5) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C90 C85 C86 117.8(5) . . ?
C90 C85 C82 121.9(5) . . ?
C86 C85 C82 120.2(5) . . ?
C85 C86 C87 121.1(6) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 H86 119.5 . . ?
C88 C87 C86 120.1(5) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 118.9(5) . . ?
C87 C88 N15 120.0(5) . . ?
C89 C88 N15 121.1(5) . . ?
C88 C89 C90 119.2(5) . . ?
C88 C89 H89 120.4 . . ?
C90 C89 H89 120.4 . . ?
C85 C90 C89 122.7(5) . . ?
C85 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
N15 C91 C92 119.8(5) . . ?
N15 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
N16 C92 C93 123.8(5) . . ?
N16 C92 C91 114.4(5) . . ?
C93 C92 C91 121.8(5) . . ?
C92 C93 C94 116.5(6) . . ?
C92 C93 H93 121.7 . . ?
C94 C93 H93 121.7 . . ?
C95 C94 C93 119.8(6) . . ?
C95 C94 H94 120.1 . . ?
C93 C94 H94 120.1 . . ?
C94 C95 C96 118.9(6) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
N16 C96 C95 123.3(6) . . ?
N16 C96 H96 118.4 . . ?
C95 C96 H96 118.4 . . ?
N17 C97 C98 122.9(6) . . ?
N17 C97 H97 118.5 . . ?
C98 C97 H97 118.5 . . ?
C97 C98 C99 120.2(6) . . ?
C97 C98 H98 119.9 . . ?
C99 C98 H98 119.9 . . ?
C98 C99 C100 117.2(6) . . ?
C98 C99 H99 121.4 . . ?
C100 C99 H99 121.4 . . ?
C101 C100 C99 118.7(7) . . ?
C101 C100 H100 120.7 . . ?
C99 C100 H100 120.7 . . ?
N17 C101 C100 123.9(6) . . ?
N17 C101 C102 113.5(5) . . ?
C100 C101 C102 122.6(6) . . ?
N18 C102 C101 118.9(5) . . ?
N18 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C104 C103 C108 120.4(5) . . ?
C104 C103 N18 119.6(4) . . ?
C108 C103 N18 119.9(5) . . ?
C103 C104 C105 120.1(5) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 121.5(5) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C105 C106 C107 118.0(5) . . ?
C105 C106 C109 121.8(5) . . ?
C107 C106 C109 120.2(4) . . ?
C106 C107 C108 121.0(5) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C103 C108 C107 118.9(5) . . ?
C103 C108 H108 120.5 . . ?
C107 C108 H108 120.5 . . ?
C110 C109 C114 116.8(5) . . ?
C110 C109 C106 121.1(5) . . ?
C114 C109 C106 122.0(5) . . ?
C111 C110 C109 121.8(5) . . ?
C111 C110 H110 119.1 . . ?
C109 C110 H110 119.1 . . ?
C110 C111 C112 119.9(6) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 C111 119.7(5) . . ?
C113 C112 N19 119.3(5) . . ?
C111 C112 N19 121.0(5) . . ?
C112 C113 C114 120.3(5) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C113 C114 C109 121.3(6) . . ?
C113 C114 H114 119.3 . . ?
C109 C114 H114 119.3 . . ?
N19 C115 C116 119.3(4) . . ?
N19 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
N20 C116 C117 123.8(5) . . ?
N20 C116 C115 115.2(5) . . ?
C117 C116 C115 121.1(5) . . ?
C116 C117 C118 116.9(5) . . ?
C116 C117 H117 121.5 . . ?
C118 C117 H117 121.5 . . ?
C119 C118 C117 119.4(5) . . ?
C119 C118 H118 120.3 . . ?
C117 C118 H118 120.3 . . ?
C118 C119 C120 119.7(5) . . ?
C118 C119 H119 120.2 . . ?
C120 C119 H119 120.2 . . ?
N20 C120 C119 122.3(5) . . ?
N20 C120 H120 118.8 . . ?
C119 C120 H120 118.8 . . ?
N21 C121 C122 122.3(6) . . ?
N21 C121 H121 118.8 . . ?
C122 C121 H121 118.8 . . ?
C123 C122 C121 119.0(6) . . ?
C123 C122 H122 120.5 . . ?
C121 C122 H122 120.5 . . ?
C122 C123 C124 120.0(5) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 118.1(6) . . ?
C123 C124 H124 121.0 . . ?
C125 C124 H124 121.0 . . ?
N21 C125 C124 122.1(5) . . ?
N21 C125 C126 115.8(4) . . ?
C124 C125 C126 122.1(5) . . ?
N22 C126 C125 117.3(5) . . ?
N22 C126 H126 121.3 . . ?
C125 C126 H126 121.3 . . ?
C128 C127 C132 118.9(5) . . ?
C128 C127 N22 120.9(5) . . ?
C132 C127 N22 120.0(5) . . ?
C127 C128 C129 121.4(5) . . ?
C127 C128 H128 119.3 . . ?
C129 C128 H128 119.3 . . ?
C130 C129 C128 119.8(6) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C131 C130 C129 118.6(5) . . ?
C131 C130 C133 122.0(5) . . ?
C129 C130 C133 119.4(5) . . ?
C130 C131 C132 120.4(5) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C127 C132 C131 120.5(5) . . ?
C127 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C134 C133 C138 119.8(5) . . ?
C134 C133 C130 120.2(5) . . ?
C138 C133 C130 120.0(5) . . ?
C133 C134 C135 119.9(5) . . ?
C133 C134 H134 120.1 . . ?
C135 C134 H134 120.1 . . ?
C136 C135 C134 119.8(6) . . ?
C136 C135 H135 120.1 . . ?
C134 C135 H135 120.1 . . ?
C137 C136 C135 120.2(5) . . ?
C137 C136 N23 122.0(5) . . ?
C135 C136 N23 117.7(5) . . ?
C136 C137 C138 120.5(5) . . ?
C136 C137 H137 119.7 . . ?
C138 C137 H137 119.7 . . ?
C133 C138 C137 119.6(5) . . ?
C133 C138 H138 120.2 . . ?
C137 C138 H138 120.2 . . ?
N23 C139 C140 117.8(5) . . ?
N23 C139 H139 121.1 . . ?
C140 C139 H139 121.1 . . ?
N24 C140 C141 123.1(6) . . ?
N24 C140 C139 115.4(5) . . ?
C141 C140 C139 121.4(6) . . ?
C142 C141 C140 119.3(6) . . ?
C142 C141 H141 120.3 . . ?
C140 C141 H141 120.3 . . ?
C141 C142 C143 118.5(6) . . ?
C141 C142 H142 120.8 . . ?
C143 C142 H142 120.8 . . ?
C142 C143 C144 119.1(6) . . ?
C142 C143 H143 120.4 . . ?
C144 C143 H143 120.4 . . ?
N24 C144 C143 122.1(6) . . ?
N24 C144 H144 119.0 . . ?
C143 C144 H144 119.0 . . ?
F4 B1 F2 112.9(4) . . ?
F4 B1 F1 110.7(4) . . ?
F2 B1 F1 108.9(4) . . ?
F4 B1 F3 110.5(4) . . ?
F2 B1 F3 108.6(4) . . ?
F1 B1 F3 104.8(4) . . ?
F7 B2 F6 111.6(4) . . ?
F7 B2 F5 110.5(4) . . ?
F6 B2 F5 109.3(4) . . ?
F7 B2 F8 111.9(4) . . ?
F6 B2 F8 107.0(4) . . ?
F5 B2 F8 106.2(4) . . ?
F11' B3 F12' 116.2(11) . . ?
F10 B3 F9 114.0(6) . . ?
F10 B3 F11 110.7(6) . . ?
F9 B3 F11 109.6(5) . . ?
F11' B3 F10' 110.4(11) . . ?
F12' B3 F10' 108.5(11) . . ?
F11' B3 F9' 109.3(11) . . ?
F12' B3 F9' 107.0(10) . . ?
F10' B3 F9' 104.8(11) . . ?
F10 B3 F12 110.8(6) . . ?
F9 B3 F12 107.4(5) . . ?
F11 B3 F12 103.9(5) . . ?
O2A S1A O3A 119.9(7) . . ?
O2A S1A O1A 104.7(7) . . ?
O3A S1A O1A 125.9(7) . . ?
O2A S1A C1A 100.6(7) . . ?
O3A S1A C1A 102.7(6) . . ?
O1A S1A C1A 97.2(7) . . ?
F1A C1A F3A 109.5(13) . . ?
F1A C1A F2A 103.5(11) . . ?
F3A C1A F2A 102.8(13) . . ?
F1A C1A S1A 111.6(12) . . ?
F3A C1A S1A 115.9(9) . . ?
F2A C1A S1A 112.5(10) . . ?
O2F S1F O1F 106.4(18) . . ?
O2F S1F O3F 104.9(18) . . ?
O1F S1F O3F 137.4(19) . . ?
O2F S1F C1F 111.2(16) . . ?
O1F S1F C1F 96.7(14) . . ?
O3F S1F C1F 98.0(13) . . ?
F2F C1F F1F 146(3) . . ?
F2F C1F F3F 104(2) . . ?
F1F C1F F3F 101(2) . . ?
F2F C1F S1F 97.3(16) . . ?
F1F C1F S1F 99.4(16) . . ?
F3F C1F S1F 103.1(18) . . ?
O2B S1B O1B 118.0(7) . . ?
O2B S1B O3B 119.2(7) . . ?
O1B S1B O3B 117.8(7) . . ?
O2B S1B C1B 98.7(8) . . ?
O1B S1B C1B 97.7(7) . . ?
O3B S1B C1B 96.0(8) . . ?
F3B C1B F1B 115.1(16) . . ?
F3B C1B F2B 120.1(16) . . ?
F1B C1B F2B 111.0(14) . . ?
F3B C1B S1B 100.1(12) . . ?
F1B C1B S1B 100.9(12) . . ?
F2B C1B S1B 106.5(12) . . ?
O1G S1G O3G 121(2) . . ?
O1G S1G O2G 111(2) . . ?
O3G S1G O2G 106(2) . . ?
O1G S1G C1G 111.6(19) . . ?
O3G S1G C1G 107.0(18) . . ?
O2G S1G C1G 96.1(17) . . ?
F2G C1G F3G 114(3) . . ?
F2G C1G F1G 111(3) . . ?
F3G C1G F1G 105(2) . . ?
F2G C1G S1G 102.5(19) . . ?
F3G C1G S1G 112(2) . . ?
F1G C1G S1G 112(2) . . ?
O3H S1H O1H 124(2) . . ?
O3H S1H O2H 122(2) . . ?
O1H S1H O2H 113.3(19) . . ?
O3H S1H C1H 93.4(16) . . ?
O1H S1H C1H 93.1(16) . . ?
O2H S1H C1H 92.8(15) . . ?
F1H C1H F2H 120(2) . . ?
F1H C1H F3H 96(2) . . ?
F2H C1H F3H 123(3) . . ?
F1H C1H S1H 120(2) . . ?
F2H C1H S1H 98.9(17) . . ?
F3H C1H S1H 99.2(17) . . ?
O2C S1C O3C 114.5(3) . . ?
O2C S1C O1C 114.8(3) . . ?
O3C S1C O1C 116.1(3) . . ?
O2C S1C C1C 103.7(3) . . ?
O3C S1C C1C 103.3(3) . . ?
O1C S1C C1C 101.9(3) . . ?
F3C C1C F2C 108.1(6) . . ?
F3C C1C F1C 107.5(5) . . ?
F2C C1C F1C 107.7(5) . . ?
F3C C1C S1C 111.1(4) . . ?
F2C C1C S1C 111.2(5) . . ?
F1C C1C S1C 111.0(5) . . ?
O2D S1D O3D 116.5(4) . . ?
O2D S1D O1D 114.6(4) . . ?
O3D S1D O1D 114.3(3) . . ?
O2D S1D C1D 102.2(4) . . ?
O3D S1D C1D 99.9(4) . . ?
O1D S1D C1D 106.7(4) . . ?
F3D C1D F1D 108.8(7) . . ?
F3D C1D F2D 107.2(7) . . ?
F1D C1D F2D 107.4(8) . . ?
F3D C1D S1D 113.1(6) . . ?
F1D C1D S1D 110.0(6) . . ?
F2D C1D S1D 110.2(6) . . ?
O1E S1E O2E 108.8(13) . . ?
O1E S1E O3E 121.7(12) . . ?
O2E S1E O3E 110.0(12) . . ?
O1E S1E C1E 104.6(11) . . ?
O2E S1E C1E 106.5(11) . . ?
O3E S1E C1E 103.9(11) . . ?
F1E C1E F3E 107(2) . . ?
F1E C1E F2E 110(2) . . ?
F3E C1E F2E 113.5(19) . . ?
F1E C1E S1E 112.4(19) . . ?
F3E C1E S1E 109.0(15) . . ?
F2E C1E S1E 104.4(14) . . ?
O1I S1I O2I 115(3) . . ?
O1I S1I O3I 124(3) . . ?
O2I S1I O3I 112(2) . . ?
O1I S1I C1I 101.6(19) . . ?
O2I S1I C1I 98(2) . . ?
O3I S1I C1I 99.7(19) . . ?
F3I C1I F2I 110(3) . . ?
F3I C1I F1I 110(3) . . ?
F2I C1I F1I 107(3) . . ?
F3I C1I S1I 110(2) . . ?
F2I C1I S1I 109(2) . . ?
F1I C1I S1I 111(2) . . ?
O2J S1J O3J 112(3) . . ?
O2J S1J O1J 116(3) . . ?
O3J S1J O1J 123(3) . . ?
O2J S1J C1J 104(2) . . ?
O3J S1J C1J 103(2) . . ?
O1J S1J C1J 95.0(19) . . ?
F1J C1J F3J 108(3) . . ?
F1J C1J F2J 106(3) . . ?
F3J C1J F2J 100(3) . . ?
F1J C1J S1J 117(2) . . ?
F3J C1J S1J 118(2) . . ?
F2J C1J S1J 105(2) . . ?
N1S C1S C2S 179.0(9) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 174.8(10) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 173.3(10) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 170(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4X C7X C8X 174(2) . . ?
C7X C8X H8X1 109.5 . . ?
C7X C8X H8X2 109.5 . . ?
H8X1 C8X H8X2 109.5 . . ?
C7X C8X H8X3 109.5 . . ?
H8X1 C8X H8X3 109.5 . . ?
H8X2 C8X H8X3 109.5 . . ?
N4Z C7Z C8Z 179(4) . . ?
C7Z C8Z H8Z1 110.2 . . ?
C7Z C8Z H8Z2 110.6 . . ?
H8Z1 C8Z H8Z2 109.5 . . ?
C7Z C8Z H8Z3 107.7 . . ?
H8Z1 C8Z H8Z3 109.5 . . ?
H8Z2 C8Z H8Z3 109.5 . . ?
N5S C9S C10S 154(3) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N5X C9X C10X 152(5) . . ?
C9X C10X H10D 109.5 . . ?
C9X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C9X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
N5Z C9Z C10Z 158(4) . . ?
C9Z C10Z H10G 109.5 . . ?
C9Z C10Z H10H 109.5 . . ?
H10G C10Z H10H 109.5 . . ?
C9Z C10Z H10I 109.5 . . ?
H10G C10Z H10I 109.5 . . ?
H10H C10Z H10I 109.5 . . ?
O2K S1K O1K 115.5 . . ?
O2K S1K O3K 115.5 . . ?
O1K S1K O3K 115.5 . . ?
O2K S1K C1K 102.4 . . ?
O1K S1K C1K 102.4 . . ?
O3K S1K C1K 102.4 . . ?
F1K C1K F2K 107.0 . . ?
F1K C1K F3K 107.0 . . ?
F2K C1K F3K 107.0 . . ?
F1K C1K S1K 111.9 . . ?
F2K C1K S1K 111.9 . . ?
F3K C1K S1K 111.9 . . ?
O3L S1L O1L 115.5 . . ?
O3L S1L O2L 115.5 . . ?
O1L S1L O2L 115.5 . . ?
O3L S1L C1L 102.4 . . ?
O1L S1L C1L 102.4 . . ?
O2L S1L C1L 102.4 . . ?
F2L C1L F3L 107.0 . . ?
F2L C1L F1L 107.0 . . ?
F3L C1L F1L 107.0 . . ?
F2L C1L S1L 111.9 . . ?
F3L C1L S1L 111.9 . . ?
F1L C1L S1L 111.9 . . ?
C54S O1S C52S 146(3) . . ?
O1S C52S C53S 103(2) . . ?
O1S C52S H52A 111.2 . . ?
C53S C52S H52A 111.2 . . ?
O1S C52S H52B 111.2 . . ?
C53S C52S H52B 111.2 . . ?
H52A C52S H52B 109.1 . . ?
C55S C54S O1S 118(3) . . ?
C55S C54S H54A 107.9 . . ?
O1S C54S H54A 107.9 . . ?
C55S C54S H54B 107.9 . . ?
O1S C54S H54B 107.9 . . ?
H54A C54S H54B 107.2 . . ?
C52S C53S H53A 109.5 . . ?
C52S C53S H53B 109.5 . . ?
H53A C53S H53B 109.5 . . ?
C52S C53S H53C 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
C54S C55S H55A 109.5 . . ?
C54S C55S H55B 109.5 . . ?
H55A C55S H55B 109.5 . . ?
C54S C55S H55C 109.5 . . ?
H55A C55S H55C 109.5 . . ?
H55B C55S H55C 109.5 . . ?
N6S C11S C12S 175(4) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.1(7) . . . . ?
Ni1 N1 C1 C2 174.4(4) . . . . ?
N1 C1 C2 C3 1.8(8) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C1 N1 C5 C4 -2.0(7) . . . . ?
Ni1 N1 C5 C4 -177.2(3) . . . . ?
C1 N1 C5 C6 176.0(4) . . . . ?
Ni1 N1 C5 C6 0.9(5) . . . . ?
C3 C4 C5 N1 2.4(7) . . . . ?
C3 C4 C5 C6 -175.5(4) . . . . ?
C7 N2 C6 C5 179.3(4) . . . . ?
Ni1 N2 C6 C5 10.4(5) . . . . ?
N1 C5 C6 N2 -7.9(6) . . . . ?
C4 C5 C6 N2 170.2(4) . . . . ?
C6 N2 C7 C12 -64.2(7) . . . . ?
Ni1 N2 C7 C12 102.7(6) . . . . ?
C6 N2 C7 C8 113.5(6) . . . . ?
Ni1 N2 C7 C8 -79.7(6) . . . . ?
C12 C7 C8 C9 -4.6(10) . . . . ?
N2 C7 C8 C9 177.7(6) . . . . ?
C7 C8 C9 C10 2.5(11) . . . . ?
C8 C9 C10 C11 1.9(10) . . . . ?
C8 C9 C10 C13 -180.0(6) . . . . ?
C9 C10 C11 C12 -4.4(9) . . . . ?
C13 C10 C11 C12 177.6(6) . . . . ?
C8 C7 C12 C11 2.3(9) . . . . ?
N2 C7 C12 C11 179.9(5) . . . . ?
C10 C11 C12 C7 2.4(10) . . . . ?
C11 C10 C13 C14 -153.0(6) . . . . ?
C9 C10 C13 C14 29.0(9) . . . . ?
C11 C10 C13 C18 27.1(9) . . . . ?
C9 C10 C13 C18 -150.8(6) . . . . ?
C18 C13 C14 C15 -2.5(9) . . . . ?
C10 C13 C14 C15 177.7(5) . . . . ?
C13 C14 C15 C16 1.9(9) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C14 C15 C16 N3 177.5(5) . . . . ?
C19 N3 C16 C17 -117.3(6) . . . . ?
Ni2 N3 C16 C17 67.4(6) . . . . ?
C19 N3 C16 C15 63.9(6) . . . . ?
Ni2 N3 C16 C15 -111.4(5) . . . . ?
C15 C16 C17 C18 1.2(9) . . . . ?
N3 C16 C17 C18 -177.5(5) . . . . ?
C14 C13 C18 C17 2.4(9) . . . . ?
C10 C13 C18 C17 -177.8(5) . . . . ?
C16 C17 C18 C13 -1.8(9) . . . . ?
C16 N3 C19 C20 178.5(4) . . . . ?
Ni2 N3 C19 C20 -5.6(6) . . . . ?
C24 N4 C20 C21 0.2(7) . . . . ?
Ni2 N4 C20 C21 -173.3(4) . . . . ?
C24 N4 C20 C19 179.6(4) . . . . ?
Ni2 N4 C20 C19 6.2(5) . . . . ?
N3 C19 C20 N4 -0.4(7) . . . . ?
N3 C19 C20 C21 179.0(5) . . . . ?
N4 C20 C21 C22 -1.4(8) . . . . ?
C19 C20 C21 C22 179.1(5) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C20 N4 C24 C23 0.9(7) . . . . ?
Ni2 N4 C24 C23 173.2(4) . . . . ?
C22 C23 C24 N4 -0.6(8) . . . . ?
C29 N5 C25 C26 1.6(9) . . . . ?
Ni1 N5 C25 C26 177.4(5) . . . . ?
N5 C25 C26 C27 -2.0(11) . . . . ?
C25 C26 C27 C28 2.0(11) . . . . ?
C26 C27 C28 C29 -1.9(11) . . . . ?
C25 N5 C29 C28 -1.5(9) . . . . ?
Ni1 N5 C29 C28 -177.9(5) . . . . ?
C25 N5 C29 C30 177.4(5) . . . . ?
Ni1 N5 C29 C30 1.0(6) . . . . ?
C27 C28 C29 N5 1.6(10) . . . . ?
C27 C28 C29 C30 -177.2(6) . . . . ?
C31 N6 C30 C29 179.7(5) . . . . ?
Ni1 N6 C30 C29 8.7(7) . . . . ?
N5 C29 C30 N6 -6.6(8) . . . . ?
C28 C29 C30 N6 172.2(6) . . . . ?
C30 N6 C31 C32 -87.1(7) . . . . ?
Ni1 N6 C31 C32 83.0(6) . . . . ?
C30 N6 C31 C36 97.4(6) . . . . ?
Ni1 N6 C31 C36 -92.5(6) . . . . ?
C36 C31 C32 C33 2.6(9) . . . . ?
N6 C31 C32 C33 -172.9(5) . . . . ?
C31 C32 C33 C34 0.9(10) . . . . ?
C32 C33 C34 C35 -3.6(9) . . . . ?
C32 C33 C34 C37 176.3(6) . . . . ?
C33 C34 C35 C36 2.8(9) . . . . ?
C37 C34 C35 C36 -177.0(5) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C32 C31 C36 C35 -3.3(9) . . . . ?
N6 C31 C36 C35 172.3(5) . . . . ?
C33 C34 C37 C38 57.3(8) . . . . ?
C35 C34 C37 C38 -122.9(6) . . . . ?
C33 C34 C37 C42 -122.3(6) . . . . ?
C35 C34 C37 C42 57.5(8) . . . . ?
C42 C37 C38 C39 -0.7(8) . . . . ?
C34 C37 C38 C39 179.7(5) . . . . ?
C37 C38 C39 C40 1.4(8) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C38 C39 C40 N7 -175.7(5) . . . . ?
C43 N7 C40 C41 57.5(7) . . . . ?
Ni3 N7 C40 C41 -116.2(5) . . . . ?
C43 N7 C40 C39 -127.5(6) . . . . ?
Ni3 N7 C40 C39 58.8(6) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
N7 C40 C41 C42 173.9(5) . . . . ?
C40 C41 C42 C37 1.8(9) . . . . ?
C38 C37 C42 C41 -1.0(9) . . . . ?
C34 C37 C42 C41 178.7(5) . . . . ?
C40 N7 C43 C44 -179.3(5) . . . . ?
Ni3 N7 C43 C44 -4.9(7) . . . . ?
C48 N8 C44 C45 -1.1(9) . . . . ?
Ni3 N8 C44 C45 -178.3(6) . . . . ?
C48 N8 C44 C43 179.4(5) . . . . ?
Ni3 N8 C44 C43 2.2(6) . . . . ?
N7 C43 C44 N8 1.8(8) . . . . ?
N7 C43 C44 C45 -177.7(6) . . . . ?
N8 C44 C45 C46 -0.2(12) . . . . ?
C43 C44 C45 C46 179.2(7) . . . . ?
C44 C45 C46 C47 1.3(13) . . . . ?
C45 C46 C47 C48 -1.1(13) . . . . ?
C44 N8 C48 C47 1.2(9) . . . . ?
Ni3 N8 C48 C47 178.0(5) . . . . ?
C46 C47 C48 N8 -0.1(11) . . . . ?
C53 N9 C49 C50 0.2(8) . . . . ?
Ni1 N9 C49 C50 177.5(4) . . . . ?
N9 C49 C50 C51 0.9(10) . . . . ?
C49 C50 C51 C52 -1.7(10) . . . . ?
C50 C51 C52 C53 1.3(9) . . . . ?
C49 N9 C53 C52 -0.5(8) . . . . ?
Ni1 N9 C53 C52 -178.1(4) . . . . ?
C49 N9 C53 C54 179.9(5) . . . . ?
Ni1 N9 C53 C54 2.2(6) . . . . ?
C51 C52 C53 N9 -0.3(9) . . . . ?
C51 C52 C53 C54 179.3(5) . . . . ?
C55 N10 C54 C53 179.2(5) . . . . ?
Ni1 N10 C54 C53 -4.2(7) . . . . ?
N9 C53 C54 N10 1.4(8) . . . . ?
C52 C53 C54 N10 -178.3(5) . . . . ?
C54 N10 C55 C56 -125.5(6) . . . . ?
Ni1 N10 C55 C56 58.3(7) . . . . ?
C54 N10 C55 C60 60.4(7) . . . . ?
Ni1 N10 C55 C60 -115.7(5) . . . . ?
C60 C55 C56 C57 -3.7(9) . . . . ?
N10 C55 C56 C57 -177.8(5) . . . . ?
C55 C56 C57 C58 3.9(9) . . . . ?
C56 C57 C58 C59 -2.6(9) . . . . ?
C56 C57 C58 C61 177.0(5) . . . . ?
C57 C58 C59 C60 1.2(11) . . . . ?
C61 C58 C59 C60 -178.4(6) . . . . ?
C58 C59 C60 C55 -1.0(11) . . . . ?
C56 C55 C60 C59 2.2(10) . . . . ?
N10 C55 C60 C59 176.3(6) . . . . ?
C57 C58 C61 C62 32.1(9) . . . . ?
C59 C58 C61 C62 -148.3(7) . . . . ?
C57 C58 C61 C66 -145.5(7) . . . . ?
C59 C58 C61 C66 34.1(9) . . . . ?
C66 C61 C62 C63 -3.8(10) . . . . ?
C58 C61 C62 C63 178.5(6) . . . . ?
C61 C62 C63 C64 -0.9(9) . . . . ?
C62 C63 C64 C65 5.3(9) . . . . ?
C62 C63 C64 N11 -179.8(5) . . . . ?
C67 N11 C64 C63 -46.8(8) . . . . ?
Ni4 N11 C64 C63 119.7(5) . . . . ?
C67 N11 C64 C65 128.1(6) . . . . ?
Ni4 N11 C64 C65 -65.4(7) . . . . ?
C63 C64 C65 C66 -5.0(10) . . . . ?
N11 C64 C65 C66 179.9(6) . . . . ?
C64 C65 C66 C61 0.3(12) . . . . ?
C62 C61 C66 C65 4.1(11) . . . . ?
C58 C61 C66 C65 -178.2(7) . . . . ?
C64 N11 C67 C68 178.5(5) . . . . ?
Ni4 N11 C67 C68 10.0(7) . . . . ?
C72 N12 C68 C69 -1.1(9) . . . . ?
Ni4 N12 C68 C69 -178.0(5) . . . . ?
C72 N12 C68 C67 176.9(5) . . . . ?
Ni4 N12 C68 C67 0.0(6) . . . . ?
N11 C67 C68 N12 -7.0(8) . . . . ?
N11 C67 C68 C69 171.0(6) . . . . ?
N12 C68 C69 C70 1.9(10) . . . . ?
C67 C68 C69 C70 -176.0(6) . . . . ?
C68 C69 C70 C71 -0.7(11) . . . . ?
C69 C70 C71 C72 -1.1(11) . . . . ?
C68 N12 C72 C71 -0.9(9) . . . . ?
Ni4 N12 C72 C71 175.5(5) . . . . ?
C70 C71 C72 N12 2.0(11) . . . . ?
C77 N13 C73 C74 3.1(7) . . . . ?
Ni2 N13 C73 C74 -172.3(4) . . . . ?
N13 C73 C74 C75 -1.6(8) . . . . ?
C73 C74 C75 C76 -0.3(8) . . . . ?
C74 C75 C76 C77 0.6(8) . . . . ?
C73 N13 C77 C76 -2.8(7) . . . . ?
Ni2 N13 C77 C76 173.1(4) . . . . ?
C73 N13 C77 C78 179.4(4) . . . . ?
Ni2 N13 C77 C78 -4.7(5) . . . . ?
C75 C76 C77 N13 1.0(8) . . . . ?
C75 C76 C77 C78 178.6(5) . . . . ?
C79 N14 C78 C77 176.2(4) . . . . ?
Ni2 N14 C78 C77 7.5(5) . . . . ?
N13 C77 C78 N14 -2.0(6) . . . . ?
C76 C77 C78 N14 -179.9(5) . . . . ?
C78 N14 C79 C84 -73.4(6) . . . . ?
Ni2 N14 C79 C84 93.4(5) . . . . ?
C78 N14 C79 C80 110.9(5) . . . . ?
Ni2 N14 C79 C80 -82.3(5) . . . . ?
C84 C79 C80 C81 2.1(8) . . . . ?
N14 C79 C80 C81 177.8(5) . . . . ?
C79 C80 C81 C82 -1.8(8) . . . . ?
C80 C81 C82 C83 0.8(8) . . . . ?
C80 C81 C82 C85 -176.5(5) . . . . ?
C81 C82 C83 C84 -0.3(8) . . . . ?
C85 C82 C83 C84 177.1(5) . . . . ?
C80 C79 C84 C83 -1.6(8) . . . . ?
N14 C79 C84 C83 -177.2(4) . . . . ?
C82 C83 C84 C79 0.7(8) . . . . ?
C83 C82 C85 C90 53.3(8) . . . . ?
C81 C82 C85 C90 -129.4(6) . . . . ?
C83 C82 C85 C86 -129.9(6) . . . . ?
C81 C82 C85 C86 47.4(8) . . . . ?
C90 C85 C86 C87 -6.0(10) . . . . ?
C82 C85 C86 C87 177.1(6) . . . . ?
C85 C86 C87 C88 5.0(11) . . . . ?
C86 C87 C88 C89 -0.8(10) . . . . ?
C86 C87 C88 N15 179.5(6) . . . . ?
C91 N15 C88 C87 62.5(8) . . . . ?
Ni4 N15 C88 C87 -115.7(6) . . . . ?
C91 N15 C88 C89 -117.3(6) . . . . ?
Ni4 N15 C88 C89 64.5(7) . . . . ?
C87 C88 C89 C90 -2.2(9) . . . . ?
N15 C88 C89 C90 177.6(5) . . . . ?
C86 C85 C90 C89 3.1(9) . . . . ?
C82 C85 C90 C89 179.9(5) . . . . ?
C88 C89 C90 C85 1.0(9) . . . . ?
C88 N15 C91 C92 179.3(5) . . . . ?
Ni4 N15 C91 C92 -2.2(7) . . . . ?
C96 N16 C92 C93 0.9(9) . . . . ?
Ni4 N16 C92 C93 -170.6(5) . . . . ?
C96 N16 C92 C91 -179.5(5) . . . . ?
Ni4 N16 C92 C91 9.0(6) . . . . ?
N15 C91 C92 N16 -4.7(8) . . . . ?
N15 C91 C92 C93 174.9(6) . . . . ?
N16 C92 C93 C94 -0.8(9) . . . . ?
C91 C92 C93 C94 179.7(6) . . . . ?
C92 C93 C94 C95 0.2(9) . . . . ?
C93 C94 C95 C96 0.2(9) . . . . ?
C92 N16 C96 C95 -0.5(8) . . . . ?
Ni4 N16 C96 C95 169.4(4) . . . . ?
C94 C95 C96 N16 -0.1(9) . . . . ?
C101 N17 C97 C98 -1.4(8) . . . . ?
Ni2 N17 C97 C98 -178.2(4) . . . . ?
N17 C97 C98 C99 1.6(10) . . . . ?
C97 C98 C99 C100 -1.1(10) . . . . ?
C98 C99 C100 C101 0.5(11) . . . . ?
C97 N17 C101 C100 0.8(9) . . . . ?
Ni2 N17 C101 C100 178.0(5) . . . . ?
C97 N17 C101 C102 179.9(5) . . . . ?
Ni2 N17 C101 C102 -2.9(6) . . . . ?
C99 C100 C101 N17 -0.4(11) . . . . ?
C99 C100 C101 C102 -179.3(6) . . . . ?
C103 N18 C102 C101 -178.3(5) . . . . ?
Ni2 N18 C102 C101 -0.6(7) . . . . ?
N17 C101 C102 N18 2.4(8) . . . . ?
C100 C101 C102 N18 -178.6(6) . . . . ?
C102 N18 C103 C104 -110.6(6) . . . . ?
Ni2 N18 C103 C104 71.8(7) . . . . ?
C102 N18 C103 C108 72.9(8) . . . . ?
Ni2 N18 C103 C108 -104.7(6) . . . . ?
C108 C103 C104 C105 -2.1(9) . . . . ?
N18 C103 C104 C105 -178.6(5) . . . . ?
C103 C104 C105 C106 3.1(9) . . . . ?
C104 C105 C106 C107 -1.7(9) . . . . ?
C104 C105 C106 C109 177.2(5) . . . . ?
C105 C106 C107 C108 -0.6(9) . . . . ?
C109 C106 C107 C108 -179.6(6) . . . . ?
C104 C103 C108 C107 -0.2(10) . . . . ?
N18 C103 C108 C107 176.3(6) . . . . ?
C106 C107 C108 C103 1.5(10) . . . . ?
C105 C106 C109 C110 -137.1(6) . . . . ?
C107 C106 C109 C110 41.8(8) . . . . ?
C105 C106 C109 C114 39.2(8) . . . . ?
C107 C106 C109 C114 -141.9(6) . . . . ?
C114 C109 C110 C111 3.7(9) . . . . ?
C106 C109 C110 C111 -179.8(5) . . . . ?
C109 C110 C111 C112 0.1(9) . . . . ?
C110 C111 C112 C113 -3.2(9) . . . . ?
C110 C111 C112 N19 176.6(5) . . . . ?
C115 N19 C112 C113 -88.9(7) . . . . ?
Ni3 N19 C112 C113 85.5(6) . . . . ?
C115 N19 C112 C111 91.3(6) . . . . ?
Ni3 N19 C112 C111 -94.3(6) . . . . ?
C111 C112 C113 C114 2.3(10) . . . . ?
N19 C112 C113 C114 -177.5(6) . . . . ?
C112 C113 C114 C109 1.7(11) . . . . ?
C110 C109 C114 C113 -4.7(10) . . . . ?
C106 C109 C114 C113 178.8(6) . . . . ?
C112 N19 C115 C116 174.3(5) . . . . ?
Ni3 N19 C115 C116 -1.0(6) . . . . ?
C120 N20 C116 C117 -1.1(8) . . . . ?
Ni3 N20 C116 C117 -172.4(4) . . . . ?
C120 N20 C116 C115 -179.2(5) . . . . ?
Ni3 N20 C116 C115 9.5(6) . . . . ?
N19 C115 C116 N20 -5.9(7) . . . . ?
N19 C115 C116 C117 175.9(5) . . . . ?
N20 C116 C117 C118 -0.4(9) . . . . ?
C115 C116 C117 C118 177.6(5) . . . . ?
C116 C117 C118 C119 2.1(9) . . . . ?
C117 C118 C119 C120 -2.4(9) . . . . ?
C116 N20 C120 C119 0.8(8) . . . . ?
Ni3 N20 C120 C119 170.6(4) . . . . ?
C118 C119 C120 N20 0.9(9) . . . . ?
C125 N21 C121 C122 -0.6(7) . . . . ?
Ni3 N21 C121 C122 178.1(4) . . . . ?
N21 C121 C122 C123 0.5(8) . . . . ?
C121 C122 C123 C124 -0.2(8) . . . . ?
C122 C123 C124 C125 0.0(8) . . . . ?
C121 N21 C125 C124 0.4(7) . . . . ?
Ni3 N21 C125 C124 -178.5(4) . . . . ?
C121 N21 C125 C126 179.6(4) . . . . ?
Ni3 N21 C125 C126 0.7(5) . . . . ?
C123 C124 C125 N21 -0.1(8) . . . . ?
C123 C124 C125 C126 -179.2(5) . . . . ?
C127 N22 C126 C125 178.1(4) . . . . ?
Ni3 N22 C126 C125 9.1(5) . . . . ?
N21 C125 C126 N22 -6.7(6) . . . . ?
C124 C125 C126 N22 172.5(5) . . . . ?
C126 N22 C127 C128 -69.1(7) . . . . ?
Ni3 N22 C127 C128 98.6(6) . . . . ?
C126 N22 C127 C132 116.4(6) . . . . ?
Ni3 N22 C127 C132 -75.9(6) . . . . ?
C132 C127 C128 C129 1.9(10) . . . . ?
N22 C127 C128 C129 -172.7(6) . . . . ?
C127 C128 C129 C130 1.3(11) . . . . ?
C128 C129 C130 C131 -4.8(10) . . . . ?
C128 C129 C130 C133 173.0(6) . . . . ?
C129 C130 C131 C132 5.2(9) . . . . ?
C133 C130 C131 C132 -172.5(5) . . . . ?
C128 C127 C132 C131 -1.5(9) . . . . ?
N22 C127 C132 C131 173.1(5) . . . . ?
C130 C131 C132 C127 -2.1(9) . . . . ?
C131 C130 C133 C134 -138.4(6) . . . . ?
C129 C130 C133 C134 43.9(8) . . . . ?
C131 C130 C133 C138 40.6(8) . . . . ?
C129 C130 C133 C138 -137.1(6) . . . . ?
C138 C133 C134 C135 1.2(9) . . . . ?
C130 C133 C134 C135 -179.7(6) . . . . ?
C133 C134 C135 C136 1.1(10) . . . . ?
C134 C135 C136 C137 -1.6(9) . . . . ?
C134 C135 C136 N23 -178.5(5) . . . . ?
C139 N23 C136 C137 79.8(7) . . . . ?
Ni4 N23 C136 C137 -103.3(6) . . . . ?
C139 N23 C136 C135 -103.3(6) . . . . ?
Ni4 N23 C136 C135 73.5(6) . . . . ?
C135 C136 C137 C138 -0.2(9) . . . . ?
N23 C136 C137 C138 176.6(5) . . . . ?
C134 C133 C138 C137 -3.1(8) . . . . ?
C130 C133 C138 C137 177.9(5) . . . . ?
C136 C137 C138 C133 2.6(9) . . . . ?
C136 N23 C139 C140 175.6(5) . . . . ?
Ni4 N23 C139 C140 -1.7(6) . . . . ?
C144 N24 C140 C141 -0.3(8) . . . . ?
Ni4 N24 C140 C141 171.8(5) . . . . ?
C144 N24 C140 C139 -178.4(5) . . . . ?
Ni4 N24 C140 C139 -6.4(6) . . . . ?
N23 C139 C140 N24 5.6(8) . . . . ?
N23 C139 C140 C141 -172.6(5) . . . . ?
N24 C140 C141 C142 -1.6(9) . . . . ?
C139 C140 C141 C142 176.4(6) . . . . ?
C140 C141 C142 C143 2.9(10) . . . . ?
C141 C142 C143 C144 -2.4(10) . . . . ?
C140 N24 C144 C143 0.8(9) . . . . ?
Ni4 N24 C144 C143 -169.8(5) . . . . ?
C142 C143 C144 N24 0.5(10) . . . . ?
O2A S1A C1A F1A -179.5(10) . . . . ?
O3A S1A C1A F1A 56.3(11) . . . . ?
O1A S1A C1A F1A -73.0(11) . . . . ?
O2A S1A C1A F3A -53.3(14) . . . . ?
O3A S1A C1A F3A -177.4(12) . . . . ?
O1A S1A C1A F3A 53.2(13) . . . . ?
O2A S1A C1A F2A 64.6(12) . . . . ?
O3A S1A C1A F2A -59.6(12) . . . . ?
O1A S1A C1A F2A 171.1(10) . . . . ?
O2C S1C C1C F3C -179.5(5) . . . . ?
O3C S1C C1C F3C -59.8(5) . . . . ?
O1C S1C C1C F3C 61.0(5) . . . . ?
O2C S1C C1C F2C -59.0(5) . . . . ?
O3C S1C C1C F2C 60.7(5) . . . . ?
O1C S1C C1C F2C -178.5(5) . . . . ?
O2C S1C C1C F1C 60.9(5) . . . . ?
O3C S1C C1C F1C -179.4(4) . . . . ?
O1C S1C C1C F1C -58.6(5) . . . . ?
O2D S1D C1D F3D 60.7(6) . . . . ?
O3D S1D C1D F3D -59.3(6) . . . . ?
O1D S1D C1D F3D -178.6(5) . . . . ?
O2D S1D C1D F1D -61.1(7) . . . . ?
O3D S1D C1D F1D 178.9(6) . . . . ?
O1D S1D C1D F1D 59.6(7) . . . . ?
O2D S1D C1D F2D -179.3(6) . . . . ?
O3D S1D C1D F2D 60.7(6) . . . . ?
O1D S1D C1D F2D -58.6(6) . . . . ?
O2K S1K C1K F1K 60.0 . . . . ?
O1K S1K C1K F1K -180.0 . . . . ?
O3K S1K C1K F1K -60.0 . . . . ?
O2K S1K C1K F2K 180.0 . . . . ?
O1K S1K C1K F2K -60.0 . . . . ?
O3K S1K C1K F2K 60.0 . . . . ?
O2K S1K C1K F3K -60.0 . . . . ?
O1K S1K C1K F3K 60.0 . . . . ?
O3K S1K C1K F3K 180.0 . . . . ?
O3L S1L C1L F2L 60.0 . . . . ?
O1L S1L C1L F2L -60.0 . . . . ?
O2L S1L C1L F2L 180.0 . . . . ?
O3L S1L C1L F3L -180.0 . . . . ?
O1L S1L C1L F3L 60.0 . . . . ?
O2L S1L C1L F3L -60.0 . . . . ?
O3L S1L C1L F1L -60.0 . . . . ?
O1L S1L C1L F1L 180.0 . . . . ?
O2L S1L C1L F1L 60.0 . . . . ?
C54S O1S C52S C53S -172(5) . . . . ?
C52S O1S C54S C55S 175(4) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_egp328
_database_code_depnum_ccdc_archive 'CCDC 1837547'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT307_egp328              
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Sb1 Check 
RESPONSE: Error in Checkcif arising from a disordered SbF6
located on a special position. Sb1 is bound to F1 and its 
symmetry equivalents. The minor occupancy positions including
Sb1' could not be completely modelled.
;
_vrf_PLAT043_egp328              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     184.87 Check 
RESPONSE: Additional minor occupancy positions of some disordered
anions are required for charge balance but could not be located
in the electron density map due to their low occupancy and high
levels of disorder resulting in a small discrepancy between the
calculated and reported molecular weights. The given formula is
derived from the the cationic species located in the electron
denity map.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;       
 'C72 H72 N14 Zn2, 3.83(C F3 O3 S), F6 Sb, 1.5(C2 H3 N), 0.83(K)'
;
_chemical_formula_sum            
'C78.83 H76.50 F17.50 K0.83 N15.50 O11.50 S3.83 Sb Zn2'
_chemical_formula_weight         2165.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.6168 1.4867 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1938 0.2386 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   14.930(2)
_cell_length_b                   14.930(2)
_cell_length_c                   68.868(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13294(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28371
_cell_measurement_theta_max      35.214799169
_cell_measurement_theta_min      1.5492070307

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             6574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_T_min  0.987425612782
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38333
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8890
_reflns_number_gt                7682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Diamond GDA'
_computing_cell_refinement       
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+9.6026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8890
_refine_ls_number_parameters     539
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.333333 0.666667 0.30371(2) 0.02761(10) Uani 1 3 d S T P . .
Zn2 Zn 0.333333 0.666667 0.48320(2) 0.03575(11) Uani 1 3 d S T P . .
N1 N 0.333333 0.666667 0.26093(4) 0.0328(5) Uani 1 3 d S T P . .
N2 N 0.45744(11) 0.65686(11) 0.29083(2) 0.0301(3) Uani 1 1 d . . . . .
N3 N 0.36394(11) 0.56515(10) 0.32410(2) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.25487(12) 0.52956(12) 0.46281(2) 0.0347(3) Uani 1 1 d . . . . .
N5 N 0.18774(13) 0.56549(14) 0.49664(2) 0.0400(3) Uani 1 1 d . . . . .
N6 N 0.333333 0.666667 0.52665(4) 0.0435(6) Uani 1 3 d S T P . .
C1 C 0.22702(17) 0.58952(18) 0.53134(3) 0.0456(4) Uani 1 1 d . . . . .
H1A H 0.207133 0.607278 0.543852 0.055 Uiso 1 1 calc R U . . .
H1B H 0.221355 0.520875 0.532728 0.055 Uiso 1 1 calc R U . . .
C2 C 0.15396(17) 0.58506(19) 0.51537(3) 0.0463(5) Uani 1 1 d . . . . .
H2A H 0.082619 0.529193 0.518221 0.056 Uiso 1 1 calc R U . . .
H2B H 0.154077 0.651386 0.514855 0.056 Uiso 1 1 calc R U . . .
C3 C 0.12816(16) 0.48142(17) 0.48776(3) 0.0420(4) Uani 1 1 d . . . . .
H3 H 0.063657 0.432809 0.493335 0.050 Uiso 1 1 calc R U . . .
C4 C 0.15936(15) 0.45974(15) 0.46889(3) 0.0383(4) Uani 1 1 d . . . . .
C5 C 0.09189(15) 0.37576(16) 0.45768(3) 0.0431(4) Uani 1 1 d . . . . .
H5 H 0.025535 0.326856 0.462529 0.052 Uiso 1 1 calc R U . . .
C6 C 0.12250(15) 0.36406(15) 0.43932(3) 0.0399(4) Uani 1 1 d . . . . .
H6 H 0.076854 0.307456 0.431373 0.048 Uiso 1 1 calc R U . . .
C7 C 0.22067(14) 0.43585(14) 0.43259(3) 0.0340(3) Uani 1 1 d . . . . .
C8 C 0.28419(14) 0.51637(13) 0.44532(3) 0.0335(3) Uani 1 1 d . . . . .
H8 H 0.352370 0.564437 0.441163 0.040 Uiso 1 1 calc R U . . .
C9 C 0.25472(13) 0.43438(13) 0.41250(3) 0.0318(3) Uani 1 1 d . . . . .
C10 C 0.35502(13) 0.45434(13) 0.40794(3) 0.0322(3) Uani 1 1 d . . . . .
C11 C 0.38117(13) 0.46011(13) 0.38829(3) 0.0316(3) Uani 1 1 d . . . . .
H11 H 0.448985 0.474937 0.384962 0.038 Uiso 1 1 calc R U . . .
C12 C 0.31143(13) 0.44492(12) 0.37334(3) 0.0304(3) Uani 1 1 d . . . . .
C13 C 0.20868(13) 0.41635(12) 0.37802(3) 0.0318(3) Uani 1 1 d . . . . .
C14 C 0.18376(13) 0.41395(13) 0.39751(3) 0.0326(3) Uani 1 1 d . . . . .
H14 H 0.115484 0.397698 0.400814 0.039 Uiso 1 1 calc R U . . .
C15 C 0.43470(14) 0.46883(15) 0.42299(3) 0.0368(4) Uani 1 1 d . . . . .
H15A H 0.480073 0.444855 0.417736 0.055 Uiso 1 1 calc R U . . .
H15B H 0.399766 0.428781 0.434631 0.055 Uiso 1 1 calc R U . . .
H15C H 0.475991 0.542266 0.426372 0.055 Uiso 1 1 calc R U . . .
C16 C 0.12325(14) 0.38453(15) 0.36319(3) 0.0358(4) Uani 1 1 d . . . . .
H16A H 0.058500 0.328325 0.368480 0.054 Uiso 1 1 calc R U . . .
H16B H 0.141431 0.360841 0.351340 0.054 Uiso 1 1 calc R U . . .
H16C H 0.114502 0.443818 0.360132 0.054 Uiso 1 1 calc R U . . .
C17 C 0.32223(12) 0.52597(12) 0.34126(3) 0.0298(3) Uani 1 1 d . . . . .
H17 H 0.268318 0.536947 0.345752 0.036 Uiso 1 1 calc R U . . .
C18 C 0.35222(13) 0.46956(12) 0.35320(3) 0.0303(3) Uani 1 1 d . . . . .
C19 C 0.42847(14) 0.45044(13) 0.34589(3) 0.0338(3) Uani 1 1 d . . . . .
H19 H 0.449871 0.410299 0.353146 0.041 Uiso 1 1 calc R U . . .
C20 C 0.47258(14) 0.49057(14) 0.32795(3) 0.0343(3) Uani 1 1 d . . . . .
H20 H 0.524110 0.477774 0.322773 0.041 Uiso 1 1 calc R U . . .
C21 C 0.44070(13) 0.54960(13) 0.31764(3) 0.0311(3) Uani 1 1 d . . . . .
C22 C 0.48932(13) 0.60229(13) 0.29935(3) 0.0311(3) Uani 1 1 d . . . . .
H22 H 0.544238 0.595690 0.293924 0.037 Uiso 1 1 calc R U . . .
C23 C 0.50435(13) 0.70526(14) 0.27216(3) 0.0335(3) Uani 1 1 d . . . . .
H23A H 0.563321 0.694607 0.269278 0.040 Uiso 1 1 calc R U . . .
H23B H 0.530516 0.780596 0.272804 0.040 Uiso 1 1 calc R U . . .
C24 C 0.42300(14) 0.65672(14) 0.25623(3) 0.0353(4) Uani 1 1 d . . . . .
H24A H 0.452801 0.691462 0.243710 0.042 Uiso 1 1 calc R U . . .
H24B H 0.401599 0.582669 0.254856 0.042 Uiso 1 1 calc R U . . .
S1A S 0.49074(4) 0.40300(4) 0.27102(2) 0.03745(19) Uani 0.865(2) 1 d D U P A 1
O1A O 0.40693(14) 0.42453(16) 0.27221(3) 0.0435(5) Uani 0.865(2) 1 d D U P A 1
O2A O 0.46230(19) 0.29559(16) 0.27313(4) 0.0508(6) Uani 0.865(2) 1 d D U P A 1
O3A O 0.58345(14) 0.47292(15) 0.28165(3) 0.0431(4) Uani 0.865(2) 1 d D U P A 1
F1A F 0.5594(2) 0.52950(18) 0.24157(5) 0.0660(7) Uani 0.865(2) 1 d D U P A 1
F2A F 0.4555(2) 0.3699(3) 0.23368(4) 0.0610(6) Uani 0.865(2) 1 d D U P A 1
F3A F 0.61226(17) 0.4182(2) 0.24245(4) 0.0595(7) Uani 0.865(2) 1 d D U P A 1
C1A C 0.5316(2) 0.4317(2) 0.24586(7) 0.0477(7) Uani 0.865(2) 1 d D U P A 1
Sb2 Sb 0.5151(2) 0.42407(19) 0.25572(6) 0.0395(11) Uani 0.0559(10) 1 d D . P B
2
F7 F 0.403(2) 0.429(2) 0.2655(3) 0.037(4) Uiso 0.0559(10) 1 d D U P B 2
F8 F 0.476(2) 0.302(2) 0.2674(4) 0.040(4) Uiso 0.0559(10) 1 d D U P B 2
F9 F 0.596(2) 0.4967(19) 0.2758(3) 0.038(4) Uiso 0.0559(10) 1 d D U P B 2
F10 F 0.558(3) 0.550(3) 0.2424(6) 0.053(4) Uiso 0.0559(10) 1 d D U P B 2
F11 F 0.439(3) 0.354(3) 0.2339(5) 0.049(4) Uiso 0.0559(10) 1 d D U P B 2
F12 F 0.628(3) 0.419(3) 0.2452(6) 0.050(4) Uiso 0.0559(10) 1 d D U P B 2
Sb1 Sb 0.666667 0.333333 0.333333 0.0212(7) Uani 0.184(2) 6 d S TU P C 1
F1 F 0.6402(5) 0.4251(5) 0.34697(7) 0.0569(12) Uiso 0.3333 1 d . U P C 1
Sb1' Sb 0.7079(6) 0.3982(5) 0.33562(7) 0.0506(19) Uani 0.0368(10) 1 d . U P D
-2
F1' F 0.6046(6) 0.3908(6) 0.34881(8) 0.0382(10) Uiso 0.25 1 d . U P D -2
Sb1X Sb 0.666667 0.333333 0.34151(8) 0.0331(10) Uani 0.114(2) 3 d S TU P E 3
F1X F 0.5706(6) 0.3485(6) 0.34437(12) 0.0551(18) Uiso 0.228(4) 1 d . U P E 3
F1Y F 0.5702(9) 0.3478(10) 0.35411(19) 0.057(2) Uiso 0.15 1 d . U P C 5
Sb4 Sb -0.1595(4) 0.0557(3) 0.47187(5) 0.0620(10) Uani 0.0836(13) 1 d D U P F 1
F19 F -0.2851(8) -0.0396(7) 0.48736(15) 0.0152(18) Uiso 0.0836(13) 1 d D U P F
1
F20 F -0.1595(16) 0.1739(14) 0.4776(3) 0.068(4) Uiso 0.0836(13) 1 d D U P F 1
F21 F -0.0639(11) 0.1251(12) 0.4520(2) 0.050(3) Uiso 0.0836(13) 1 d D U P F 1
F22 F -0.1762(15) -0.0648(14) 0.4613(3) 0.068(4) Uiso 0.0836(13) 1 d D U P F 1
F23 F -0.0661(19) 0.062(2) 0.4860(4) 0.110(7) Uiso 0.0836(13) 1 d D U P F 1
F24 F -0.2719(17) 0.0279(18) 0.4549(3) 0.089(4) Uiso 0.0836(13) 1 d D U P F 1
Sb4' Sb -0.2208(5) 0.0115(4) 0.47626(6) 0.0795(15) Uani 0.0753(14) 1 d D U P G
-2
F19' F -0.3620(12) -0.0553(14) 0.4818(3) 0.037(3) Uiso 0.0753(14) 1 d D U P G
-2
F21' F -0.0898(17) 0.0695(19) 0.4707(3) 0.064(5) Uiso 0.0753(14) 1 d D U P G -2
F20' F -0.2002(12) 0.1302(12) 0.4721(2) 0.041(3) Uiso 0.0753(14) 1 d D U P G -2
F22' F -0.2298(19) -0.1117(17) 0.4823(3) 0.073(5) Uiso 0.0753(14) 1 d D U P G
-2
F23' F -0.2050(16) 0.0450(16) 0.5024(3) 0.059(4) Uiso 0.0753(14) 1 d D U P G -2
F24' F -0.2445(11) -0.0205(11) 0.45082(19) 0.030(3) Uiso 0.0753(14) 1 d D U P G
-2
S1B S -0.2683(3) -0.0546(3) 0.49049(6) 0.0510(10) Uiso 0.184(2) 1 d D U P C -3
O1B O -0.3669(9) -0.0784(10) 0.4886(2) 0.069(3) Uiso 0.184(2) 1 d D U P C -3
F1B F -0.0987(11) 0.0371(11) 0.4726(2) 0.091(4) Uiso 0.184(2) 1 d D U P C -3
F2B F -0.1853(12) 0.0964(12) 0.4612(2) 0.112(4) Uiso 0.184(2) 1 d D U P C -3
F3B F -0.1255(12) 0.1461(11) 0.4870(2) 0.116(4) Uiso 0.184(2) 1 d D U P C -3
O3B O -0.2290(9) 0.0014(9) 0.50744(16) 0.064(3) Uiso 0.184(2) 1 d D U P C -3
O2B O -0.2612(9) -0.1437(9) 0.48836(17) 0.062(3) Uiso 0.184(2) 1 d D U P C -3
C1B C -0.1619(19) 0.0682(17) 0.4748(3) 0.078(4) Uiso 0.184(2) 1 d D U P C -3
N1S N -0.3446(11) -0.0112(11) 0.4728(2) 0.078(3) Uiso 0.25 1 d D U P H 4
C1S C -0.2593(13) 0.0231(15) 0.4694(3) 0.092(3) Uiso 0.25 1 d D U P H 4
C2S C -0.1759(13) -0.0045(17) 0.4683(3) 0.092(3) Uiso 0.25 1 d D U P H 4
H2S1 H -0.110807 0.056459 0.464427 0.138 Uiso 0.25 1 calc R U P H 4
H2S2 H -0.167369 -0.028321 0.481076 0.138 Uiso 0.25 1 calc R U P H 4
H2S3 H -0.194961 -0.059727 0.458747 0.138 Uiso 0.25 1 calc R U P H 4
N2S N -0.3767(9) -0.0414(10) 0.47843(19) 0.065(3) Uiso 0.25 1 d D U P F -5
C3S C -0.2943(10) -0.0223(10) 0.47388(18) 0.063(2) Uiso 0.25 1 d D U P F -5
C4S C -0.2212(12) -0.0048(14) 0.4561(2) 0.083(3) Uiso 0.25 1 d D U P F -5
H4S1 H -0.153000 0.010705 0.460788 0.124 Uiso 0.25 1 calc R U P F -5
H4S2 H -0.251008 -0.067468 0.448083 0.124 Uiso 0.25 1 calc R U P F -5
H4S3 H -0.214154 0.053285 0.448272 0.124 Uiso 0.25 1 calc R U P F -5
K1 K 0.666667 0.333333 0.28240(6) 0.0464(6) Uani 0.782(11) 3 d S TU P I 7
K1' K 0.666667 0.333333 0.2901(5) 0.031(4) Uiso 0.060(10) 3 d S U P J 8


_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
Zn1 N2 2.1244(14) . ?
Zn1 N2 2.1245(14) 2_665 ?
Zn1 N2 2.1245(14) 3_565 ?
Zn1 N3 2.2735(15) 3_565 ?
Zn1 N3 2.2736(15) 2_665 ?
Zn1 N3 2.2736(15) . ?
Zn2 N5 2.1399(18) 3_565 ?
Zn2 N5 2.1399(18) . ?
Zn2 N5 2.1399(18) 2_665 ?
Zn2 N4 2.2662(16) 3_565 ?
Zn2 N4 2.2662(16) 2_665 ?
Zn2 N4 2.2662(16) . ?
N1 C24 1.4552(19) 2_665 ?
N1 C24 1.4552(19) 3_565 ?
N1 C24 1.4552(19) . ?
N2 C22 1.274(2) . ?
N2 C23 1.469(2) . ?
N3 C17 1.327(2) . ?
N3 C21 1.353(2) . ?
N4 C8 1.330(2) . ?
N4 C4 1.345(2) . ?
N5 C3 1.274(3) . ?
N5 C2 1.467(3) . ?
N6 C1 1.457(2) 3_565 ?
N6 C1 1.457(2) 2_665 ?
N6 C1 1.457(2) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.470(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(3) . ?
C7 C9 1.478(3) . ?
C8 H8 0.9500 . ?
C9 C14 1.399(3) . ?
C9 C10 1.408(2) . ?
C10 C11 1.399(3) . ?
C10 C15 1.509(2) . ?
C11 C12 1.400(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(2) . ?
C12 C18 1.485(2) . ?
C13 C14 1.388(3) . ?
C13 C16 1.513(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(2) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.470(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
S1A O1A 1.4414(19) . ?
S1A O2A 1.446(2) . ?
S1A O3A 1.4478(19) . ?
S1A C1A 1.816(5) . ?
F1A C1A 1.336(4) . ?
F2A C1A 1.340(4) . ?
F3A C1A 1.338(4) . ?
Sb2 F9 1.80(2) . ?
Sb2 F8 1.81(2) . ?
Sb2 F7 1.83(2) . ?
Sb2 F11 1.85(3) . ?
Sb2 F12 1.87(3) . ?
Sb2 F10 1.89(3) . ?
Sb1 F1 1.859(5) 18_545 ?
Sb1 F1 1.859(5) 17 ?
Sb1 F1 1.859(5) . ?
Sb1 F1 1.859(5) 2_655 ?
Sb1 F1 1.859(5) 3_665 ?
Sb1 F1 1.859(5) 16_655 ?
Sb1 F1Y 2.116(12) . ?
F1 F1Y 1.207(13) . ?
Sb1' F1' 1.745(11) . ?
Sb1X Sb1X 1.127(11) 16_655 ?
Sb1X F1X 1.572(7) 2_655 ?
Sb1X F1X 1.572(7) . ?
Sb1X F1X 1.572(7) 3_665 ?
Sb1X F1X 2.046(8) 17 ?
Sb1X F1X 2.046(8) 18_545 ?
Sb1X F1X 2.046(8) 16_655 ?
Sb4 C4S 1.420(19) . ?
Sb4 F23 1.66(2) . ?
Sb4 C3S 1.755(14) . ?
Sb4 F20 1.808(18) . ?
Sb4 F22 1.840(18) . ?
Sb4 F21 1.873(15) . ?
Sb4 F24 1.91(2) . ?
Sb4 F19 2.003(11) . ?
F19 C3S 0.991(16) . ?
F19 N2S 1.487(17) . ?
F22 C4S 1.41(3) . ?
F24 C4S 1.09(3) . ?
F24 C3S 1.46(3) . ?
Sb4' F20' 1.666(15) . ?
Sb4' F21' 1.74(2) . ?
Sb4' F24' 1.804(14) . ?
Sb4' F22' 1.82(2) . ?
Sb4' F23' 1.853(18) . ?
Sb4' F19' 1.867(17) . ?
S1B O1B 1.337(12) . ?
S1B O3B 1.384(11) . ?
S1B O2B 1.392(11) . ?
S1B C1B 2.03(2) . ?
F1B C1B 1.25(2) . ?
F2B C1B 1.15(2) . ?
F3B C1B 1.31(2) . ?
N1S C1S 1.133(15) . ?
C1S C2S 1.497(16) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.159(13) . ?
C3S C4S 1.574(14) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N2 103.78(5) . 2_665 ?
N2 Zn1 N2 103.78(5) . 3_565 ?
N2 Zn1 N2 103.78(5) 2_665 3_565 ?
N2 Zn1 N3 160.56(5) . 3_565 ?
N2 Zn1 N3 95.26(5) 2_665 3_565 ?
N2 Zn1 N3 74.88(6) 3_565 3_565 ?
N2 Zn1 N3 95.26(5) . 2_665 ?
N2 Zn1 N3 74.88(6) 2_665 2_665 ?
N2 Zn1 N3 160.57(5) 3_565 2_665 ?
N3 Zn1 N3 85.88(5) 3_565 2_665 ?
N2 Zn1 N3 74.88(5) . . ?
N2 Zn1 N3 160.57(6) 2_665 . ?
N2 Zn1 N3 95.26(5) 3_565 . ?
N3 Zn1 N3 85.88(5) 3_565 . ?
N3 Zn1 N3 85.88(5) 2_665 . ?
N5 Zn2 N5 102.68(6) 3_565 . ?
N5 Zn2 N5 102.68(6) 3_565 2_665 ?
N5 Zn2 N5 102.68(6) . 2_665 ?
N5 Zn2 N4 75.31(6) 3_565 3_565 ?
N5 Zn2 N4 96.55(6) . 3_565 ?
N5 Zn2 N4 160.58(6) 2_665 3_565 ?
N5 Zn2 N4 96.55(6) 3_565 2_665 ?
N5 Zn2 N4 160.58(6) . 2_665 ?
N5 Zn2 N4 75.31(6) 2_665 2_665 ?
N4 Zn2 N4 85.66(6) 3_565 2_665 ?
N5 Zn2 N4 160.57(6) 3_565 . ?
N5 Zn2 N4 75.31(6) . . ?
N5 Zn2 N4 96.56(6) 2_665 . ?
N4 Zn2 N4 85.66(6) 3_565 . ?
N4 Zn2 N4 85.66(6) 2_665 . ?
C24 N1 C24 115.21(9) 2_665 3_565 ?
C24 N1 C24 115.21(10) 2_665 . ?
C24 N1 C24 115.21(10) 3_565 . ?
C22 N2 C23 118.63(15) . . ?
C22 N2 Zn1 117.98(12) . . ?
C23 N2 Zn1 123.31(11) . . ?
C17 N3 C21 117.90(15) . . ?
C17 N3 Zn1 129.57(11) . . ?
C21 N3 Zn1 112.40(11) . . ?
C8 N4 C4 117.84(16) . . ?
C8 N4 Zn2 129.44(13) . . ?
C4 N4 Zn2 112.10(12) . . ?
C3 N5 C2 118.54(18) . . ?
C3 N5 Zn2 116.77(14) . . ?
C2 N5 Zn2 124.66(14) . . ?
C1 N6 C1 115.24(10) 3_565 2_665 ?
C1 N6 C1 115.24(10) 3_565 . ?
C1 N6 C1 115.24(10) 2_665 . ?
N6 C1 C2 110.33(19) . . ?
N6 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N6 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N5 C2 C1 109.44(17) . . ?
N5 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N5 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N5 C3 C4 119.92(19) . . ?
N5 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N4 C4 C5 122.52(18) . . ?
N4 C4 C3 115.73(18) . . ?
C5 C4 C3 121.64(18) . . ?
C6 C5 C4 119.09(18) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.56(18) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 116.83(17) . . ?
C6 C7 C9 122.51(17) . . ?
C8 C7 C9 120.44(16) . . ?
N4 C8 C7 124.10(17) . . ?
N4 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C14 C9 C10 119.38(17) . . ?
C14 C9 C7 117.74(16) . . ?
C10 C9 C7 122.87(16) . . ?
C11 C10 C9 117.59(16) . . ?
C11 C10 C15 118.66(16) . . ?
C9 C10 C15 123.76(17) . . ?
C10 C11 C12 122.64(16) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 119.34(16) . . ?
C11 C12 C18 117.85(15) . . ?
C13 C12 C18 122.55(16) . . ?
C14 C13 C12 117.78(16) . . ?
C14 C13 C16 118.14(16) . . ?
C12 C13 C16 124.04(17) . . ?
C13 C14 C9 122.94(16) . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 124.54(15) . . ?
N3 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C19 C18 C17 116.66(16) . . ?
C19 C18 C12 124.09(15) . . ?
C17 C18 C12 118.84(15) . . ?
C20 C19 C18 119.44(16) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.37(16) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N3 C21 C20 121.96(17) . . ?
N3 C21 C22 115.08(15) . . ?
C20 C21 C22 122.94(16) . . ?
N2 C22 C21 119.65(15) . . ?
N2 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N2 C23 C24 108.98(14) . . ?
N2 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
N2 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N1 C24 C23 110.27(16) . . ?
N1 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N1 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O1A S1A O2A 115.80(13) . . ?
O1A S1A O3A 115.73(11) . . ?
O2A S1A O3A 113.17(14) . . ?
O1A S1A C1A 103.17(13) . . ?
O2A S1A C1A 103.61(14) . . ?
O3A S1A C1A 103.01(13) . . ?
F1A C1A F3A 108.4(3) . . ?
F1A C1A F2A 107.9(3) . . ?
F3A C1A F2A 107.7(3) . . ?
F1A C1A S1A 110.7(3) . . ?
F3A C1A S1A 110.7(3) . . ?
F2A C1A S1A 111.5(3) . . ?
F9 Sb2 F8 92.8(11) . . ?
F9 Sb2 F7 92.5(11) . . ?
F8 Sb2 F7 92.1(11) . . ?
F9 Sb2 F11 176.1(16) . . ?
F8 Sb2 F11 89.7(15) . . ?
F7 Sb2 F11 90.4(15) . . ?
F9 Sb2 F12 88.6(14) . . ?
F8 Sb2 F12 88.4(14) . . ?
F7 Sb2 F12 178.8(15) . . ?
F11 Sb2 F12 88.5(15) . . ?
F9 Sb2 F10 88.9(14) . . ?
F8 Sb2 F10 176.9(16) . . ?
F7 Sb2 F10 90.3(14) . . ?
F11 Sb2 F10 88.4(15) . . ?
F12 Sb2 F10 89.1(15) . . ?
F1 Sb1 F1 96.7(2) 18_545 17 ?
F1 Sb1 F1 83.3(2) 18_545 . ?
F1 Sb1 F1 83.3(2) 17 . ?
F1 Sb1 F1 83.3(2) 18_545 2_655 ?
F1 Sb1 F1 180.0 17 2_655 ?
F1 Sb1 F1 96.7(2) . 2_655 ?
F1 Sb1 F1 180.0 18_545 3_665 ?
F1 Sb1 F1 83.3(2) 17 3_665 ?
F1 Sb1 F1 96.7(2) . 3_665 ?
F1 Sb1 F1 96.7(2) 2_655 3_665 ?
F1 Sb1 F1 96.7(2) 18_545 16_655 ?
F1 Sb1 F1 96.7(2) 17 16_655 ?
F1 Sb1 F1 180.0(3) . 16_655 ?
F1 Sb1 F1 83.3(2) 2_655 16_655 ?
F1 Sb1 F1 83.3(2) 3_665 16_655 ?
F1 Sb1 F1Y 75.0(4) 18_545 . ?
F1 Sb1 F1Y 117.4(3) 17 . ?
F1 Sb1 F1Y 34.6(4) . . ?
F1 Sb1 F1Y 62.6(3) 2_655 . ?
F1 Sb1 F1Y 105.0(4) 3_665 . ?
F1 Sb1 F1Y 145.4(4) 16_655 . ?
F1Y F1 Sb1 84.4(6) . . ?
Sb1X Sb1X F1X 97.2(4) 16_655 . ?
F1X Sb1X F1X 118.45(16) 2_655 . ?
Sb1X Sb1X F1X 97.2(4) 16_655 3_665 ?
F1X Sb1X F1X 118.46(17) 2_655 3_665 ?
F1X Sb1X F1X 118.45(17) . 3_665 ?
Sb1X Sb1X F1X 49.7(2) 16_655 17 ?
F1X Sb1X F1X 146.9(4) 2_655 17 ?
F1X Sb1X F1X 72.7(3) . 17 ?
F1X Sb1X F1X 72.7(3) 3_665 17 ?
F1 F1Y Sb1 61.0(6) . . ?
C4S Sb4 F23 138.0(12) . . ?
C4S Sb4 C3S 58.3(6) . . ?
F23 Sb4 C3S 130.0(11) . . ?
C4S Sb4 F20 118.1(10) . . ?
F23 Sb4 F20 103.0(11) . . ?
C3S Sb4 F20 94.1(8) . . ?
C4S Sb4 F22 49.1(9) . . ?
F23 Sb4 F22 89.4(11) . . ?
C3S Sb4 F22 80.3(8) . . ?
F20 Sb4 F22 167.1(9) . . ?
C4S Sb4 F21 82.2(7) . . ?
F23 Sb4 F21 90.6(10) . . ?
C3S Sb4 F21 136.8(7) . . ?
F20 Sb4 F21 89.5(8) . . ?
F22 Sb4 F21 86.8(8) . . ?
C4S Sb4 F24 34.4(9) . . ?
F23 Sb4 F24 171.7(12) . . ?
C3S Sb4 F24 46.6(8) . . ?
F20 Sb4 F24 85.2(9) . . ?
F22 Sb4 F24 82.6(9) . . ?
F21 Sb4 F24 91.0(8) . . ?
C4S Sb4 F19 82.9(7) . . ?
F23 Sb4 F19 101.0(10) . . ?
C3S Sb4 F19 29.6(5) . . ?
F20 Sb4 F19 97.0(7) . . ?
F22 Sb4 F19 84.0(7) . . ?
F21 Sb4 F19 165.1(6) . . ?
F24 Sb4 F19 76.2(8) . . ?
C3S F19 N2S 51.1(9) . . ?
C3S F19 Sb4 61.2(9) . . ?
N2S F19 Sb4 108.6(8) . . ?
C4S F22 Sb4 49.7(9) . . ?
C4S F24 C3S 74.7(15) . . ?
C4S F24 Sb4 47.3(13) . . ?
C3S F24 Sb4 61.0(10) . . ?
F20' Sb4' F21' 82.5(10) . . ?
F20' Sb4' F24' 91.2(7) . . ?
F21' Sb4' F24' 86.7(9) . . ?
F20' Sb4' F22' 173.6(10) . . ?
F21' Sb4' F22' 92.9(11) . . ?
F24' Sb4' F22' 92.9(8) . . ?
F20' Sb4' F23' 87.1(8) . . ?
F21' Sb4' F23' 96.9(10) . . ?
F24' Sb4' F23' 175.8(8) . . ?
F22' Sb4' F23' 89.1(10) . . ?
F20' Sb4' F19' 99.3(8) . . ?
F21' Sb4' F19' 177.9(10) . . ?
F24' Sb4' F19' 92.2(7) . . ?
F22' Sb4' F19' 85.4(10) . . ?
F23' Sb4' F19' 84.3(9) . . ?
O1B S1B O3B 108.6(8) . . ?
O1B S1B O2B 109.6(8) . . ?
O3B S1B O2B 117.0(8) . . ?
O1B S1B C1B 116.6(10) . . ?
O3B S1B C1B 89.9(9) . . ?
O2B S1B C1B 114.0(9) . . ?
F2B C1B F1B 117(2) . . ?
F2B C1B F3B 105.2(18) . . ?
F1B C1B F3B 111(2) . . ?
F2B C1B S1B 121.3(19) . . ?
F1B C1B S1B 97.1(14) . . ?
F3B C1B S1B 104.5(15) . . ?
N1S C1S C2S 142(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S N2S F19 41.7(8) . . ?
F19 C3S N2S 87.2(12) . . ?
F19 C3S F24 161.2(17) . . ?
N2S C3S F24 108.1(15) . . ?
F19 C3S C4S 126.8(14) . . ?
N2S C3S C4S 144.5(14) . . ?
F24 C3S C4S 41.9(11) . . ?
F19 C3S Sb4 89.2(10) . . ?
N2S C3S Sb4 155.3(12) . . ?
F24 C3S Sb4 72.3(10) . . ?
C4S C3S Sb4 50.1(8) . . ?
F24 C4S F22 164(2) . . ?
F24 C4S Sb4 98.3(17) . . ?
F22 C4S Sb4 81.2(12) . . ?
F24 C4S C3S 63.3(14) . . ?
F22 C4S C3S 102.0(13) . . ?
Sb4 C4S C3S 71.6(9) . . ?
F24 C4S H4S1 142.2 . . ?
F22 C4S H4S1 45.3 . . ?
Sb4 C4S H4S1 47.9 . . ?
C3S C4S H4S1 109.5 . . ?
F24 C4S H4S2 107.6 . . ?
F22 C4S H4S2 70.6 . . ?
Sb4 C4S H4S2 151.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
F24 C4S H4S3 49.9 . . ?
F22 C4S H4S3 145.8 . . ?
Sb4 C4S H4S3 96.2 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N6 C1 C2 81.6(3) 3_565 . . . ?
C1 N6 C1 C2 -140.3(2) 2_665 . . . ?
C3 N5 C2 C1 115.8(2) . . . . ?
Zn2 N5 C2 C1 -62.3(2) . . . . ?
N6 C1 C2 N5 55.6(2) . . . . ?
C2 N5 C3 C4 179.57(19) . . . . ?
Zn2 N5 C3 C4 -2.1(3) . . . . ?
C8 N4 C4 C5 0.2(3) . . . . ?
Zn2 N4 C4 C5 172.13(17) . . . . ?
C8 N4 C4 C3 -176.15(17) . . . . ?
Zn2 N4 C4 C3 -4.2(2) . . . . ?
N5 C3 C4 N4 4.5(3) . . . . ?
N5 C3 C4 C5 -171.9(2) . . . . ?
N4 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C5 C6 174.6(2) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C9 -173.68(19) . . . . ?
C4 N4 C8 C7 1.9(3) . . . . ?
Zn2 N4 C8 C7 -168.40(13) . . . . ?
C6 C7 C8 N4 -2.5(3) . . . . ?
C9 C7 C8 N4 172.31(17) . . . . ?
C6 C7 C9 C14 41.0(2) . . . . ?
C8 C7 C9 C14 -133.44(18) . . . . ?
C6 C7 C9 C10 -140.13(19) . . . . ?
C8 C7 C9 C10 45.4(2) . . . . ?
C14 C9 C10 C11 4.6(2) . . . . ?
C7 C9 C10 C11 -174.26(15) . . . . ?
C14 C9 C10 C15 -174.93(16) . . . . ?
C7 C9 C10 C15 6.3(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C15 C10 C11 C12 178.23(16) . . . . ?
C10 C11 C12 C13 -4.0(3) . . . . ?
C10 C11 C12 C18 170.24(15) . . . . ?
C11 C12 C13 C14 5.9(2) . . . . ?
C18 C12 C13 C14 -168.11(15) . . . . ?
C11 C12 C13 C16 -171.81(16) . . . . ?
C18 C12 C13 C16 14.2(3) . . . . ?
C12 C13 C14 C9 -2.7(2) . . . . ?
C16 C13 C14 C9 175.17(16) . . . . ?
C10 C9 C14 C13 -2.7(3) . . . . ?
C7 C9 C14 C13 176.23(15) . . . . ?
C21 N3 C17 C18 0.1(2) . . . . ?
Zn1 N3 C17 C18 -175.58(12) . . . . ?
N3 C17 C18 C19 -2.8(3) . . . . ?
N3 C17 C18 C12 170.13(15) . . . . ?
C11 C12 C18 C19 37.7(2) . . . . ?
C13 C12 C18 C19 -148.20(17) . . . . ?
C11 C12 C18 C17 -134.65(17) . . . . ?
C13 C12 C18 C17 39.4(2) . . . . ?
C17 C18 C19 C20 2.4(2) . . . . ?
C12 C18 C19 C20 -170.09(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C17 N3 C21 C20 3.1(2) . . . . ?
Zn1 N3 C21 C20 179.45(13) . . . . ?
C17 N3 C21 C22 -175.08(15) . . . . ?
Zn1 N3 C21 C22 1.28(18) . . . . ?
C19 C20 C21 N3 -3.3(3) . . . . ?
C19 C20 C21 C22 174.67(17) . . . . ?
C23 N2 C22 C21 -177.51(15) . . . . ?
Zn1 N2 C22 C21 -0.6(2) . . . . ?
N3 C21 C22 N2 -0.5(2) . . . . ?
C20 C21 C22 N2 -178.68(17) . . . . ?
C22 N2 C23 C24 113.84(17) . . . . ?
Zn1 N2 C23 C24 -62.89(17) . . . . ?
C24 N1 C24 C23 81.6(3) 2_665 . . . ?
C24 N1 C24 C23 -140.5(2) 3_565 . . . ?
N2 C23 C24 N1 56.20(19) . . . . ?
O1A S1A C1A F1A 58.1(2) . . . . ?
O2A S1A C1A F1A 179.2(2) . . . . ?
O3A S1A C1A F1A -62.7(2) . . . . ?
O1A S1A C1A F3A 178.2(2) . . . . ?
O2A S1A C1A F3A -60.7(2) . . . . ?
O3A S1A C1A F3A 57.5(2) . . . . ?
O1A S1A C1A F2A -62.0(3) . . . . ?
O2A S1A C1A F2A 59.1(3) . . . . ?
O3A S1A C1A F2A 177.3(2) . . . . ?
F1 Sb1 F1 F1Y 73.3(6) 18_545 . . . ?
F1 Sb1 F1 F1Y 170.9(7) 17 . . . ?
F1 Sb1 F1 F1Y -9.1(7) 2_655 . . . ?
F1 Sb1 F1 F1Y -106.7(6) 3_665 . . . ?
F1X Sb1X F1X Sb1X -102.2(6) 2_655 . . 16_655 ?
F1X Sb1X F1X Sb1X 102.2(6) 3_665 . . 16_655 ?
F1X Sb1X F1X Sb1X 43.7(3) 17 . . 16_655 ?
F1X Sb1X F1X Sb1X -43.7(3) 18_545 . . 16_655 ?
F1X Sb1X F1X Sb1X 0.004(1) 16_655 . . 16_655 ?
F23 Sb4 F22 C4S -173.1(13) . . . . ?
C3S Sb4 F22 C4S 56.1(9) . . . . ?
F20 Sb4 F22 C4S -9(4) . . . . ?
F21 Sb4 F22 C4S -82.5(10) . . . . ?
F24 Sb4 F22 C4S 9.0(11) . . . . ?
F19 Sb4 F22 C4S 85.8(9) . . . . ?
Sb4 F19 N2S C3S 22.5(11) . . . . ?
Sb4 F19 C3S N2S -155.6(12) . . . . ?
N2S F19 C3S F24 145(5) . . . . ?
Sb4 F19 C3S F24 -11(5) . . . . ?
N2S F19 C3S C4S -169(2) . . . . ?
Sb4 F19 C3S C4S 35.8(13) . . . . ?
N2S F19 C3S Sb4 155.6(12) . . . . ?
F19 N2S C3S F24 -168.7(19) . . . . ?
F19 N2S C3S C4S 164(3) . . . . ?
F19 N2S C3S Sb4 -82(3) . . . . ?
C4S F24 C3S F19 61(5) . . . . ?
Sb4 F24 C3S F19 12(5) . . . . ?
C4S F24 C3S N2S -156.6(17) . . . . ?
Sb4 F24 C3S N2S 154.1(13) . . . . ?
Sb4 F24 C3S C4S -49.3(14) . . . . ?
C4S F24 C3S Sb4 49.3(13) . . . . ?
C4S Sb4 C3S F19 142.4(14) . . . . ?
F23 Sb4 C3S F19 13.9(18) . . . . ?
F20 Sb4 C3S F19 -96.9(11) . . . . ?
F22 Sb4 C3S F19 94.8(11) . . . . ?
F21 Sb4 C3S F19 169.5(10) . . . . ?
F24 Sb4 C3S F19 -176.3(16) . . . . ?
C4S Sb4 C3S N2S -136(3) . . . . ?
F23 Sb4 C3S N2S 95(3) . . . . ?
F20 Sb4 C3S N2S -16(3) . . . . ?
F22 Sb4 C3S N2S 176(3) . . . . ?
F21 Sb4 C3S N2S -109(3) . . . . ?
F24 Sb4 C3S N2S -95(3) . . . . ?
F19 Sb4 C3S N2S 81(3) . . . . ?
C4S Sb4 C3S F24 -41.3(13) . . . . ?
F23 Sb4 C3S F24 -169.8(16) . . . . ?
F20 Sb4 C3S F24 79.4(12) . . . . ?
F22 Sb4 C3S F24 -88.9(12) . . . . ?
F21 Sb4 C3S F24 -14.2(15) . . . . ?
F19 Sb4 C3S F24 176.3(16) . . . . ?
F23 Sb4 C3S C4S -128.5(16) . . . . ?
F20 Sb4 C3S C4S 120.7(11) . . . . ?
F22 Sb4 C3S C4S -47.6(11) . . . . ?
F21 Sb4 C3S C4S 27.1(13) . . . . ?
F24 Sb4 C3S C4S 41.3(13) . . . . ?
F19 Sb4 C3S C4S -142.4(14) . . . . ?
C3S F24 C4S F22 22(9) . . . . ?
Sb4 F24 C4S F22 87(8) . . . . ?
C3S F24 C4S Sb4 -64.5(11) . . . . ?
Sb4 F24 C4S C3S 64.5(11) . . . . ?
Sb4 F22 C4S F24 -89(8) . . . . ?
Sb4 F22 C4S C3S -68.9(10) . . . . ?
F23 Sb4 C4S F24 174.5(19) . . . . ?
C3S Sb4 C4S F24 58.2(15) . . . . ?
F20 Sb4 C4S F24 -18.2(18) . . . . ?
F22 Sb4 C4S F24 164(2) . . . . ?
F21 Sb4 C4S F24 -103.4(16) . . . . ?
F19 Sb4 C4S F24 75.9(15) . . . . ?
F23 Sb4 C4S F22 10(2) . . . . ?
C3S Sb4 C4S F22 -105.9(12) . . . . ?
F20 Sb4 C4S F22 177.7(11) . . . . ?
F21 Sb4 C4S F22 92.5(10) . . . . ?
F24 Sb4 C4S F22 -164(2) . . . . ?
F19 Sb4 C4S F22 -88.2(10) . . . . ?
F23 Sb4 C4S C3S 116.3(17) . . . . ?
F20 Sb4 C4S C3S -76.4(11) . . . . ?
F22 Sb4 C4S C3S 105.9(12) . . . . ?
F21 Sb4 C4S C3S -161.6(9) . . . . ?
F24 Sb4 C4S C3S -58.2(15) . . . . ?
F19 Sb4 C4S C3S 17.7(7) . . . . ?
F19 C3S C4S F24 -159(2) . . . . ?
N2S C3S C4S F24 40(3) . . . . ?
Sb4 C3S C4S F24 -109.7(18) . . . . ?
F19 C3S C4S F22 27(2) . . . . ?
N2S C3S C4S F22 -133(2) . . . . ?
F24 C3S C4S F22 -174(2) . . . . ?
Sb4 C3S C4S F22 76.4(13) . . . . ?
F19 C3S C4S Sb4 -49.6(17) . . . . ?
N2S C3S C4S Sb4 150(2) . . . . ?
F24 C3S C4S Sb4 109.7(18) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_egp196
_database_code_depnum_ccdc_archive 'CCDC 1837542'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_egp196              
;
PROBLEM: Large Average Ueq of Residue Including       SB2      0.191 Check 
RESPONSE: These alerts result from thermal motion and/or minor
unresolved disorder of some anions.

;
_vrf_PLAT434_egp196              
;
PROBLEM: Short Inter HL..HL Contact F20      ..F14              2.40 Ang.  
RESPONSE: This alert results from thermal motion of a minor
occupancy position of one of the disordered anions.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C144 H120 Cd4 F24 N28, C F3 O3 S, 7(F6 Sb), 4(C2 H3 N)'
_chemical_formula_sum            'C153 H132 Cd4 F69 N32 O3 S Sb7'
_chemical_formula_weight         5111.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8546 1.1557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.6168 1.4867 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, 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                   26.441(3)
_cell_length_b                   26.441(3)
_cell_length_c                   26.441(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18487(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100822
_cell_measurement_theta_max      32.61659767
_cell_measurement_theta_min      0.743123351631

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             9936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    1.448
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_T_min  0.959411743808
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.044: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889

_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            148304
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.056
_diffrn_reflns_theta_max         27.329
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15319
_reflns_number_gt                13422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Diamond GDA'
_computing_cell_refinement       
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1637P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15319
_refine_ls_number_parameters     819
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1983
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25583(2) 0.74417(2) 0.24417(2) 0.0543(2) Uani 1 3 d S T P . .
Cd2 Cd 0.40615(2) 0.62354(2) -0.26815(2) 0.05772(16) Uani 1 1 d . . . . .
N1 N 0.2000(3) 0.8000(3) 0.3000(3) 0.066(3) Uani 1 3 d S T P . .
N2 N 0.3073(3) 0.7538(3) 0.3160(3) 0.0633(15) Uani 1 1 d . . . . .
N3 N 0.2978(2) 0.6634(3) 0.2679(3) 0.0593(14) Uani 1 1 d . . . . .
N4 N 0.3204(3) 0.3167(3) 0.1040(3) 0.0625(15) Uani 1 1 d . . . . .
N5 N 0.3119(3) 0.2403(3) 0.0334(3) 0.0665(16) Uani 1 1 d . . . . .
N6 N 0.3443(3) 0.1461(3) 0.0984(3) 0.0695(17) Uani 1 1 d . . . . .
N7 N 0.4503(3) 0.1861(3) 0.0688(3) 0.0684(17) Uani 1 1 d . . . . .
N8 N 0.4194(3) 0.2737(2) 0.0237(2) 0.0561(13) Uani 1 1 d . . . . .
N9 N 0.3545(3) 0.5630(3) -0.2225(3) 0.0599(14) Uani 1 1 d . . . . .
N10 N 0.3213(3) 0.6489(3) -0.2686(3) 0.0646(15) Uani 1 1 d . . . . .
C1 C 0.2290(4) 0.8432(4) 0.3222(4) 0.074(2) Uani 1 1 d . . . . .
H1A H 0.204883 0.866073 0.339350 0.089 Uiso 1 1 calc R U . . .
H1B H 0.244777 0.862425 0.294189 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2696(4) 0.8290(4) 0.3592(3) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.255186 0.804965 0.384016 0.087 Uiso 1 1 calc R U . . .
H2B H 0.279963 0.859710 0.377865 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3169(4) 0.8049(4) 0.3355(4) 0.0659(19) Uani 1 1 d . . . . .
H3A H 0.328916 0.826631 0.307453 0.079 Uiso 1 1 calc R U . . .
H3B H 0.344005 0.803339 0.361228 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3315(4) 0.7184(4) 0.3322(4) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.355259 0.723547 0.358650 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3242(4) 0.6663(4) 0.3105(4) 0.074(2) Uani 1 1 d . . . . .
C6 C 0.3462(8) 0.6250(6) 0.3320(6) 0.120(6) Uani 1 1 d . . . . .
H6 H 0.366154 0.628308 0.361712 0.144 Uiso 1 1 calc R U . . .
C7 C 0.3385(9) 0.5766(6) 0.3092(7) 0.123(7) Uani 1 1 d . . . . .
H7 H 0.349773 0.546350 0.325057 0.148 Uiso 1 1 calc R U . . .
C8 C 0.3149(6) 0.5757(4) 0.2645(5) 0.088(3) Uani 1 1 d . . . . .
C9 C 0.2929(3) 0.6190(3) 0.2457(3) 0.0603(16) Uani 1 1 d . . . . .
H9 H 0.273415 0.616800 0.215630 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3098(5) 0.5282(4) 0.2342(6) 0.086(3) Uani 1 1 d . . . . .
C11 C 0.3514(5) 0.4992(5) 0.2219(8) 0.113(6) Uani 1 1 d . . . . .
C12 C 0.3471(5) 0.4565(4) 0.1904(6) 0.093(4) Uani 1 1 d . . . . .
C13 C 0.3023(4) 0.4418(3) 0.1685(5) 0.073(2) Uani 1 1 d . . . . .
C14 C 0.2604(4) 0.4721(4) 0.1835(5) 0.076(2) Uani 1 1 d . . . . .
C15 C 0.2643(4) 0.5123(4) 0.2133(5) 0.075(2) Uani 1 1 d . . . . .
C16 C 0.3241(4) 0.3553(3) 0.1385(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.345331 0.351419 0.167215 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2970(4) 0.3999(3) 0.1320(4) 0.071(2) Uani 1 1 d . . . . .
C18 C 0.2653(4) 0.4057(3) 0.0885(4) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.247637 0.436390 0.082447 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2613(4) 0.3653(4) 0.0556(4) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.239037 0.367121 0.027475 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2899(3) 0.3221(3) 0.0639(4) 0.0630(18) Uani 1 1 d . . . . .
C21 C 0.2866(3) 0.2802(3) 0.0295(4) 0.0643(18) Uani 1 1 d . . . . .
H21 H 0.263628 0.282861 0.001946 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3056(6) 0.2012(4) -0.0068(4) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.337259 0.198651 -0.026627 0.098 Uiso 1 1 calc R U . . .
H22B H 0.278266 0.211853 -0.030121 0.098 Uiso 1 1 calc R U . . .
C23 C 0.2929(5) 0.1503(4) 0.0150(5) 0.080(3) Uani 1 1 d . . . . .
H23A H 0.284490 0.127084 -0.013228 0.096 Uiso 1 1 calc R U . . .
H23B H 0.262237 0.153738 0.036174 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3348(5) 0.1258(4) 0.0470(4) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.326696 0.089437 0.050431 0.090 Uiso 1 1 calc R U . . .
H24B H 0.366743 0.128247 0.027676 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3816(5) 0.1113(4) 0.1237(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.364135 0.078886 0.130344 0.098 Uiso 1 1 calc R U . . .
H25B H 0.390181 0.126157 0.157012 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4311(5) 0.0992(4) 0.0970(5) 0.083(3) Uani 1 1 d . . . . .
H26A H 0.446515 0.069438 0.113654 0.100 Uiso 1 1 calc R U . . .
H26B H 0.423280 0.089452 0.061657 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4692(4) 0.1409(4) 0.0960(4) 0.079(2) Uani 1 1 d . . . . .
H27A H 0.477914 0.150407 0.131117 0.095 Uiso 1 1 calc R U . . .
H27B H 0.500394 0.128613 0.079304 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4764(3) 0.2035(4) 0.0344(3) 0.0647(18) Uani 1 1 d . . . . .
H28 H 0.507352 0.187198 0.026016 0.078 Uiso 1 1 calc R U . . .
C29 C 0.4613(3) 0.2480(3) 0.0063(3) 0.0582(16) Uani 1 1 d . . . . .
C30 C 0.4884(4) 0.2662(4) -0.0346(3) 0.0656(18) Uani 1 1 d . . . . .
H30 H 0.518008 0.248926 -0.045413 0.079 Uiso 1 1 calc R U . . .
C31 C 0.4728(4) 0.3096(4) -0.0601(4) 0.0672(19) Uani 1 1 d . . . . .
H31 H 0.491737 0.322444 -0.087836 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4293(3) 0.3333(3) -0.0442(3) 0.0551(14) Uani 1 1 d . . . . .
C33 C 0.4051(3) 0.3140(3) -0.0015(3) 0.0554(15) Uani 1 1 d . . . . .
H33 H 0.375992 0.331373 0.010297 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4067(3) 0.3763(3) -0.0714(3) 0.0607(16) Uani 1 1 d . . . . .
C35 C 0.4361(3) 0.4172(3) -0.0876(3) 0.0601(17) Uani 1 1 d . . . . .
C36 C 0.4159(3) 0.4566(3) -0.1145(3) 0.0602(17) Uani 1 1 d . . . . .
C37 C 0.3638(3) 0.4569(3) -0.1287(3) 0.0592(15) Uani 1 1 d . . . . .
C38 C 0.3356(3) 0.4169(3) -0.1133(3) 0.0586(16) Uani 1 1 d . . . . .
C39 C 0.3569(3) 0.3778(3) -0.0856(3) 0.0591(16) Uani 1 1 d . . . . .
C40 C 0.3715(3) 0.5246(3) -0.1953(3) 0.0615(17) Uani 1 1 d . . . . .
H40 H 0.405378 0.513770 -0.200498 0.074 Uiso 1 1 calc R U . . .
C41 C 0.3422(3) 0.4990(3) -0.1589(3) 0.0575(16) Uani 1 1 d . . . . .
C42 C 0.2928(3) 0.5150(4) -0.1516(4) 0.0655(18) Uani 1 1 d . . . . .
H42 H 0.272168 0.499685 -0.126461 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2741(3) 0.5539(3) -0.1817(4) 0.0657(19) Uani 1 1 d . . . . .
H43 H 0.239599 0.563736 -0.179460 0.079 Uiso 1 1 calc R U . . .
C44 C 0.3067(3) 0.5781(3) -0.2153(3) 0.0613(17) Uani 1 1 d . . . . .
C45 C 0.2898(3) 0.6236(3) -0.2433(3) 0.0625(17) Uani 1 1 d . . . . .
H45 H 0.255274 0.633606 -0.242106 0.075 Uiso 1 1 calc R U . . .
C46 C 0.3042(4) 0.6964(4) -0.2904(4) 0.076(2) Uani 1 1 d . . . . .
H46A H 0.319602 0.724679 -0.271309 0.091 Uiso 1 1 calc R U . . .
H46B H 0.267067 0.698855 -0.286361 0.091 Uiso 1 1 calc R U . . .
C47 C 0.3749(4) 0.7057(4) -0.3555(4) 0.076(2) Uani 1 1 d . . . . .
H47A H 0.380553 0.721270 -0.389048 0.091 Uiso 1 1 calc R U . . .
H47B H 0.390245 0.728309 -0.329811 0.091 Uiso 1 1 calc R U . . .
C48 C 0.3170(4) 0.7025(4) -0.3456(4) 0.075(2) Uani 1 1 d . . . . .
H48A H 0.300699 0.733680 -0.358506 0.090 Uiso 1 1 calc R U . . .
H48B H 0.302963 0.673537 -0.364661 0.090 Uiso 1 1 calc R U . . .
F20 F 0.3965(3) 0.5100(4) 0.2390(6) 0.163(6) Uani 1 1 d . . . . .
F21 F 0.3894(3) 0.4316(4) 0.1787(5) 0.125(4) Uani 1 1 d . . . . .
F22 F 0.2146(2) 0.4585(3) 0.1662(4) 0.092(2) Uani 1 1 d . . . . .
F23 F 0.2217(3) 0.5378(3) 0.2253(3) 0.0877(17) Uani 1 1 d . . . . .
F24 F 0.48512(19) 0.4197(2) -0.0747(2) 0.0727(13) Uani 1 1 d . . . . .
F25 F 0.4458(2) 0.4956(2) -0.1269(2) 0.0755(14) Uani 1 1 d . . . . .
F26 F 0.28685(19) 0.4123(2) -0.1268(2) 0.0725(13) Uani 1 1 d . . . . .
F27 F 0.3251(2) 0.3391(2) -0.0723(2) 0.0692(12) Uani 1 1 d . . . . .
Sb1 Sb 0.63802(3) 0.26539(3) 0.01325(2) 0.07241(19) Uani 1 1 d D . . . .
F1 F 0.5936(3) 0.2705(3) 0.0695(3) 0.0944(18) Uani 1 1 d D . . . .
F2 F 0.5929(4) 0.3092(4) -0.0231(4) 0.126(3) Uani 1 1 d D . . . .
F3 F 0.6710(4) 0.3235(3) 0.0375(4) 0.109(2) Uani 1 1 d D . . . .
F4 F 0.6819(3) 0.2656(5) -0.0423(3) 0.114(3) Uani 1 1 d D . . . .
F5 F 0.6843(3) 0.2282(4) 0.0513(3) 0.104(2) Uani 1 1 d D . . . .
F6 F 0.6004(3) 0.2096(3) -0.0104(3) 0.100(2) Uani 1 1 d D . . . .
Sb2 Sb 0.41577(6) 0.08423(6) -0.08423(6) 0.1142(6) Uani 1 3 d S T P . .
F7 F 0.4713(9) 0.1035(6) -0.0484(5) 0.193(8) Uani 1 1 d . . . . .
F8 F 0.3862(14) 0.1419(8) -0.0631(7) 0.265(15) Uani 1 1 d . . . . .
Sb3 Sb 0.38589(4) 0.61411(4) 0.11411(4) 0.1460(9) Uani 1 3 d S T P . .
F9 F 0.3895(8) 0.5433(6) 0.1173(7) 0.199(8) Uani 1 1 d . . . . .
F10 F 0.3900(6) 0.6218(6) 0.1835(6) 0.160(5) Uani 1 1 d . . . . .
Sb4 Sb 0.15467(4) 0.65467(4) -0.15467(4) 0.0884(4) Uani 1 3 d S T P . .
F11 F 0.1633(5) 0.5842(4) -0.1530(9) 0.182(7) Uani 1 1 d . . . . .
F12 F 0.2262(3) 0.6632(4) -0.1499(4) 0.109(2) Uani 1 1 d . . . . .
N2S N 0.1716(6) 0.1716(6) 0.1716(6) 0.109(6) Uani 1 3 d S T P . .
C3S C 0.1471(7) 0.1471(7) 0.1471(7) 0.097(7) Uani 1 3 d S T P . .
C4S C 0.1147(6) 0.1147(6) 0.1147(6) 0.103(6) Uani 1 3 d S T P . .
H4S1 H 0.094034 0.092379 0.135852 0.154 Uiso 0.3333 1 d R U P . .
H4S2 H 0.136120 0.093766 0.092379 0.154 Uiso 0.3333 1 d R U P . .
H4S3 H 0.092647 0.135852 0.093766 0.154 Uiso 0.3333 1 d R U P . .
C1S C 0.3512(18) 0.4696(18) 0.022(2) 0.24(2) Uiso 1 1 d D . . . .
C2S C 0.3919(10) 0.4343(10) 0.0392(11) 0.148(8) Uiso 1 1 d D . . . .
H2S1 H 0.418850 0.453534 0.055796 0.222 Uiso 1 1 calc R U . . .
H2S2 H 0.405713 0.416447 0.009806 0.222 Uiso 1 1 calc R U . . .
H2S3 H 0.377779 0.409678 0.063070 0.222 Uiso 1 1 calc R U . . .
N1S N 0.3205(14) 0.4999(14) 0.0145(16) 0.247(15) Uiso 1 1 d D . . . .
Sb5 Sb 0.49646(14) 0.47703(11) 0.31733(17) 0.1093(9) Uani 0.3333 1 d D . P A 1
F13 F 0.4845(15) 0.4926(14) 0.3850(9) 0.153(9) Uiso 0.3333 1 d D U P A 1
F14 F 0.4263(9) 0.4632(16) 0.3108(16) 0.169(13) Uiso 0.3333 1 d D U P A 1
F15 F 0.4876(11) 0.5450(8) 0.2997(11) 0.116(7) Uiso 0.3333 1 d D . P A 1
F16 F 0.5138(18) 0.4670(17) 0.2496(10) 0.20(2) Uiso 0.3333 1 d D . P A 1
F17 F 0.5651(10) 0.4923(19) 0.3296(18) 0.167(10) Uiso 0.3333 1 d D U P A 1
F18 F 0.4994(15) 0.4065(9) 0.3290(14) 0.151(8) Uiso 0.3333 1 d D U P A 1
S1A S 0.5384(8) 0.4564(8) 0.3505(7) 0.151(4) Uani 0.3333 1 d D U P B 2
O1A O 0.4892(10) 0.4641(13) 0.3473(13) 0.098(6) Uiso 0.3333 1 d D U P B 2
F2A F 0.542(2) 0.466(2) 0.4565(17) 0.190(15) Uiso 0.3333 1 d D U P B 2
O3A O 0.564(2) 0.495(2) 0.320(2) 0.153(10) Uiso 0.3333 1 d D U P B 2
C1A C 0.5716(17) 0.451(2) 0.4176(14) 0.159(7) Uiso 0.3333 1 d D U P B 2
F1A F 0.575(3) 0.4001(19) 0.426(2) 0.215(17) Uiso 0.3333 1 d D U P B 2
O2A O 0.545(2) 0.4056(15) 0.336(2) 0.175(11) Uiso 0.3333 1 d D U P B 2
F3A F 0.6170(15) 0.4658(18) 0.4037(17) 0.157(12) Uiso 0.3333 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.351(7) 7_564 ?
Cd1 N2 2.351(7) 10_655 ?
Cd1 N2 2.351(7) . ?
Cd1 N3 2.488(7) 7_564 ?
Cd1 N3 2.488(7) 10_655 ?
Cd1 N3 2.488(7) . ?
Cd1 N1 2.557(14) . ?
Cd2 N10 2.342(8) . ?
Cd2 N5 2.348(8) 7_564 ?
Cd2 N7 2.392(8) 7_564 ?
Cd2 N6 2.424(8) 7_564 ?
Cd2 N9 2.426(7) . ?
Cd2 N8 2.441(7) 7_564 ?
N1 C1 1.495(11) . ?
N1 C1 1.495(11) 10_655 ?
N1 C1 1.495(11) 7_564 ?
N2 C4 1.212(13) . ?
N2 C3 1.468(12) . ?
N3 C9 1.318(11) . ?
N3 C5 1.328(12) . ?
N4 C20 1.339(13) . ?
N4 C16 1.372(13) . ?
N5 C21 1.255(12) . ?
N5 C22 1.492(13) . ?
N6 C24 1.484(13) . ?
N6 C25 1.506(15) . ?
N6 C47 1.500(15) 10_655 ?
N7 C28 1.231(13) . ?
N7 C27 1.481(12) . ?
N8 C33 1.311(10) . ?
N8 C29 1.380(11) . ?
N9 C40 1.322(12) . ?
N9 C44 1.339(12) . ?
N10 C45 1.263(12) . ?
N10 C46 1.454(12) . ?
C1 C2 1.499(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.536(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.504(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(18) . ?
C6 C7 1.43(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.34(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(14) . ?
C8 C10 1.495(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(18) . ?
C10 C15 1.390(17) . ?
C11 F20 1.306(15) . ?
C11 C12 1.407(15) . ?
C12 F21 1.335(14) . ?
C12 C13 1.374(16) . ?
C13 C14 1.424(13) . ?
C13 C17 1.476(15) . ?
C14 C15 1.328(16) . ?
C14 F22 1.344(13) . ?
C15 F23 1.350(12) . ?
C16 C17 1.391(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(15) . ?
C18 C19 1.381(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.504(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.494(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.449(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(13) . ?
C30 C31 1.393(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(11) . ?
C32 C34 1.470(11) . ?
C33 H33 0.9500 . ?
C34 C39 1.368(12) . ?
C34 C35 1.400(11) . ?
C35 F24 1.343(9) . ?
C35 C36 1.368(12) . ?
C36 F25 1.341(9) . ?
C36 C37 1.428(12) . ?
C37 C38 1.357(11) . ?
C37 C41 1.485(11) . ?
C38 F26 1.344(9) . ?
C38 C39 1.386(12) . ?
C39 F27 1.370(8) . ?
C40 C41 1.409(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(13) . ?
C42 C43 1.393(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.480(12) . ?
C45 H45 0.9500 . ?
C46 C48 1.506(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.556(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Sb1 F5 1.865(9) . ?
Sb1 F4 1.872(8) . ?
Sb1 F3 1.880(8) . ?
Sb1 F6 1.886(8) . ?
Sb1 F1 1.900(7) . ?
Sb1 F2 1.919(9) . ?
Sb2 F8 1.801(19) . ?
Sb2 F8 1.802(19) 12_554 ?
Sb2 F8 1.802(19) 6 ?
Sb2 F7 1.82(2) . ?
Sb2 F7 1.82(2) 6 ?
Sb2 F7 1.82(2) 12_554 ?
Sb3 F10 1.849(16) 7_564 ?
Sb3 F10 1.849(16) 10_655 ?
Sb3 F10 1.849(16) . ?
Sb3 F9 1.878(16) . ?
Sb3 F9 1.878(16) 7_564 ?
Sb3 F9 1.878(16) 10_655 ?
Sb4 F11 1.877(10) . ?
Sb4 F11 1.877(10) 11_455 ?
Sb4 F11 1.877(10) 8 ?
Sb4 F12 1.910(8) 11_455 ?
Sb4 F12 1.910(8) 8 ?
Sb4 F12 1.910(8) . ?
N2S C3S 1.12(4) . ?
C3S C4S 1.48(4) . ?
C4S H4S1 0.9802 . ?
C4S H4S2 0.9882 . ?
C4S H4S3 0.9799 . ?
C1S N1S 1.16(2) . ?
C1S C2S 1.49(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
Sb5 F13 1.86(2) . ?
Sb5 F16 1.87(2) . ?
Sb5 F15 1.87(2) . ?
Sb5 F17 1.89(2) . ?
Sb5 F18 1.89(2) . ?
Sb5 F14 1.90(2) . ?
S1A O1A 1.32(3) . ?
S1A O2A 1.41(3) . ?
S1A O3A 1.48(3) . ?
S1A C1A 1.99(3) . ?
F2A C1A 1.35(4) . ?
C1A F3A 1.32(4) . ?
C1A F1A 1.36(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N2 116.31(12) 7_564 10_655 ?
N2 Cd1 N2 116.31(12) 7_564 . ?
N2 Cd1 N2 116.31(12) 10_655 . ?
N2 Cd1 N3 68.3(3) 7_564 7_564 ?
N2 Cd1 N3 80.5(2) 10_655 7_564 ?
N2 Cd1 N3 152.7(3) . 7_564 ?
N2 Cd1 N3 152.7(3) 7_564 10_655 ?
N2 Cd1 N3 68.3(3) 10_655 10_655 ?
N2 Cd1 N3 80.5(2) . 10_655 ?
N3 Cd1 N3 86.9(2) 7_564 10_655 ?
N2 Cd1 N3 80.5(2) 7_564 . ?
N2 Cd1 N3 152.7(3) 10_655 . ?
N2 Cd1 N3 68.3(3) . . ?
N3 Cd1 N3 86.9(2) 7_564 . ?
N3 Cd1 N3 86.9(2) 10_655 . ?
N2 Cd1 N1 78.79(19) 7_564 . ?
N2 Cd1 N1 78.79(19) 10_655 . ?
N2 Cd1 N1 78.78(19) . . ?
N3 Cd1 N1 127.41(16) 7_564 . ?
N3 Cd1 N1 127.41(16) 10_655 . ?
N3 Cd1 N1 127.41(16) . . ?
N10 Cd2 N5 116.4(3) . 7_564 ?
N10 Cd2 N7 119.8(3) . 7_564 ?
N5 Cd2 N7 116.9(3) 7_564 7_564 ?
N10 Cd2 N6 81.2(3) . 7_564 ?
N5 Cd2 N6 82.4(3) 7_564 7_564 ?
N7 Cd2 N6 80.0(3) 7_564 7_564 ?
N10 Cd2 N9 69.7(3) . . ?
N5 Cd2 N9 144.6(2) 7_564 . ?
N7 Cd2 N9 82.4(3) 7_564 . ?
N6 Cd2 N9 132.0(3) 7_564 . ?
N10 Cd2 N8 149.7(2) . 7_564 ?
N5 Cd2 N8 77.2(3) 7_564 7_564 ?
N7 Cd2 N8 68.8(3) 7_564 7_564 ?
N6 Cd2 N8 128.7(3) 7_564 7_564 ?
N9 Cd2 N8 83.9(2) . 7_564 ?
C1 N1 C1 107.1(7) . 10_655 ?
C1 N1 C1 107.1(7) . 7_564 ?
C1 N1 C1 107.1(7) 10_655 7_564 ?
C1 N1 Cd1 111.7(7) . . ?
C1 N1 Cd1 111.7(7) 10_655 . ?
C1 N1 Cd1 111.7(7) 7_564 . ?
C4 N2 C3 119.8(8) . . ?
C4 N2 Cd1 120.4(7) . . ?
C3 N2 Cd1 118.8(6) . . ?
C9 N3 C5 118.7(8) . . ?
C9 N3 Cd1 127.5(5) . . ?
C5 N3 Cd1 113.5(6) . . ?
C20 N4 C16 119.4(8) . . ?
C21 N5 C22 117.5(9) . . ?
C21 N5 Cd2 121.7(6) . 10_655 ?
C22 N5 Cd2 120.1(7) . 10_655 ?
C24 N6 C25 107.3(8) . . ?
C24 N6 C47 105.7(8) . 10_655 ?
C25 N6 C47 110.7(8) . 10_655 ?
C24 N6 Cd2 110.6(5) . 10_655 ?
C25 N6 Cd2 111.4(6) . 10_655 ?
C47 N6 Cd2 111.0(6) 10_655 10_655 ?
C28 N7 C27 118.1(9) . . ?
C28 N7 Cd2 118.3(6) . 10_655 ?
C27 N7 Cd2 123.3(7) . 10_655 ?
C33 N8 C29 117.5(7) . . ?
C33 N8 Cd2 128.3(5) . 10_655 ?
C29 N8 Cd2 113.8(5) . 10_655 ?
C40 N9 C44 118.3(7) . . ?
C40 N9 Cd2 125.9(5) . . ?
C44 N9 Cd2 113.8(5) . . ?
C45 N10 C46 117.6(8) . . ?
C45 N10 Cd2 118.5(6) . . ?
C46 N10 Cd2 123.2(6) . . ?
N1 C1 C2 115.6(8) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 114.8(8) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
N2 C3 C2 112.6(8) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C5 120.4(9) . . ?
N2 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N3 C5 C6 122.2(11) . . ?
N3 C5 C4 116.4(9) . . ?
C6 C5 C4 121.4(10) . . ?
C5 C6 C7 118.8(12) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 117.1(13) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
C7 C8 C9 120.1(11) . . ?
C7 C8 C10 122.1(11) . . ?
C9 C8 C10 117.8(10) . . ?
N3 C9 C8 122.6(8) . . ?
N3 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C15 115.4(10) . . ?
C11 C10 C8 121.5(11) . . ?
C15 C10 C8 123.0(11) . . ?
F20 C11 C10 121.6(11) . . ?
F20 C11 C12 117.0(11) . . ?
C10 C11 C12 121.4(11) . . ?
F21 C12 C13 118.9(9) . . ?
F21 C12 C11 117.7(10) . . ?
C13 C12 C11 123.2(10) . . ?
C12 C13 C14 113.2(10) . . ?
C12 C13 C17 124.8(9) . . ?
C14 C13 C17 122.0(9) . . ?
C15 C14 F22 119.1(9) . . ?
C15 C14 C13 123.8(10) . . ?
F22 C14 C13 117.1(9) . . ?
C14 C15 F23 118.3(10) . . ?
C14 C15 C10 123.0(10) . . ?
F23 C15 C10 118.6(10) . . ?
N4 C16 C17 120.8(9) . . ?
N4 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.4(10) . . ?
C16 C17 C13 120.5(9) . . ?
C18 C17 C13 120.0(9) . . ?
C19 C18 C17 117.9(9) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 119.7(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N4 C20 C19 122.7(9) . . ?
N4 C20 C21 117.2(8) . . ?
C19 C20 C21 120.1(9) . . ?
N5 C21 C20 124.2(8) . . ?
N5 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N5 C22 C23 111.8(9) . . ?
N5 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N5 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 115.3(9) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N6 C24 C23 118.4(10) . . ?
N6 C24 H24A 107.7 . . ?
C23 C24 H24A 107.7 . . ?
N6 C24 H24B 107.7 . . ?
C23 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
N6 C25 C26 119.1(9) . . ?
N6 C25 H25A 107.6 . . ?
C26 C25 H25A 107.6 . . ?
N6 C25 H25B 107.6 . . ?
C26 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C27 C26 C25 115.6(9) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N7 C27 C26 112.1(9) . . ?
N7 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N7 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N7 C28 C29 121.9(8) . . ?
N7 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
N8 C29 C30 120.3(8) . . ?
N8 C29 C28 116.8(8) . . ?
C30 C29 C28 122.8(8) . . ?
C29 C30 C31 120.8(8) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.4(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 117.5(8) . . ?
C31 C32 C34 122.9(8) . . ?
C33 C32 C34 119.5(7) . . ?
N8 C33 C32 125.3(7) . . ?
N8 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
C39 C34 C35 115.2(7) . . ?
C39 C34 C32 123.2(7) . . ?
C35 C34 C32 121.4(8) . . ?
F24 C35 C36 118.1(7) . . ?
F24 C35 C34 119.8(8) . . ?
C36 C35 C34 122.1(7) . . ?
F25 C36 C35 119.0(7) . . ?
F25 C36 C37 119.9(8) . . ?
C35 C36 C37 121.1(7) . . ?
C38 C37 C36 116.5(8) . . ?
C38 C37 C41 122.3(8) . . ?
C36 C37 C41 121.2(7) . . ?
F26 C38 C37 121.3(8) . . ?
F26 C38 C39 117.6(7) . . ?
C37 C38 C39 121.1(7) . . ?
C34 C39 F27 119.8(7) . . ?
C34 C39 C38 124.0(7) . . ?
F27 C39 C38 116.3(7) . . ?
N9 C40 C41 123.6(8) . . ?
N9 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C42 C41 C40 117.9(8) . . ?
C42 C41 C37 121.1(7) . . ?
C40 C41 C37 121.1(8) . . ?
C41 C42 C43 118.7(8) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 118.9(8) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
N9 C44 C43 122.4(8) . . ?
N9 C44 C45 117.3(7) . . ?
C43 C44 C45 120.2(8) . . ?
N10 C45 C44 119.7(8) . . ?
N10 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
N10 C46 C48 114.0(9) . . ?
N10 C46 H46A 108.7 . . ?
C48 C46 H46A 108.7 . . ?
N10 C46 H46B 108.7 . . ?
C48 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N6 C47 C48 114.2(8) 7_564 . ?
N6 C47 H47A 108.7 7_564 . ?
C48 C47 H47A 108.7 . . ?
N6 C47 H47B 108.7 7_564 . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C46 C48 C47 112.9(8) . . ?
C46 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C46 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
F5 Sb1 F4 91.1(4) . . ?
F5 Sb1 F3 86.8(5) . . ?
F4 Sb1 F3 88.8(5) . . ?
F5 Sb1 F6 96.4(4) . . ?
F4 Sb1 F6 93.9(4) . . ?
F3 Sb1 F6 175.8(4) . . ?
F5 Sb1 F1 91.1(3) . . ?
F4 Sb1 F1 175.8(5) . . ?
F3 Sb1 F1 87.8(4) . . ?
F6 Sb1 F1 89.4(4) . . ?
F5 Sb1 F2 174.7(5) . . ?
F4 Sb1 F2 89.4(5) . . ?
F3 Sb1 F2 88.0(5) . . ?
F6 Sb1 F2 88.8(5) . . ?
F1 Sb1 F2 88.1(4) . . ?
F8 Sb2 F8 91.7(10) . 12_554 ?
F8 Sb2 F8 91.7(10) . 6 ?
F8 Sb2 F8 91.7(10) 12_554 6 ?
F8 Sb2 F7 87.2(13) . . ?
F8 Sb2 F7 174.3(13) 12_554 . ?
F8 Sb2 F7 93.9(8) 6 . ?
F8 Sb2 F7 174.3(13) . 6 ?
F8 Sb2 F7 93.9(8) 12_554 6 ?
F8 Sb2 F7 87.2(13) 6 6 ?
F7 Sb2 F7 87.3(7) . 6 ?
F8 Sb2 F7 93.9(8) . 12_554 ?
F8 Sb2 F7 87.2(13) 12_554 12_554 ?
F8 Sb2 F7 174.3(13) 6 12_554 ?
F7 Sb2 F7 87.3(7) . 12_554 ?
F7 Sb2 F7 87.3(7) 6 12_554 ?
F10 Sb3 F10 87.5(6) 7_564 10_655 ?
F10 Sb3 F10 87.5(6) 7_564 . ?
F10 Sb3 F10 87.5(6) 10_655 . ?
F10 Sb3 F9 89.3(8) 7_564 . ?
F10 Sb3 F9 176.6(9) 10_655 . ?
F10 Sb3 F9 93.5(7) . . ?
F10 Sb3 F9 93.5(7) 7_564 7_564 ?
F10 Sb3 F9 89.3(8) 10_655 7_564 ?
F10 Sb3 F9 176.5(9) . 7_564 ?
F9 Sb3 F9 89.8(7) . 7_564 ?
F10 Sb3 F9 176.5(9) 7_564 10_655 ?
F10 Sb3 F9 93.5(7) 10_655 10_655 ?
F10 Sb3 F9 89.3(8) . 10_655 ?
F9 Sb3 F9 89.8(7) . 10_655 ?
F9 Sb3 F9 89.8(7) 7_564 10_655 ?
F11 Sb4 F11 95.8(7) . 11_455 ?
F11 Sb4 F11 95.8(7) . 8 ?
F11 Sb4 F11 95.8(7) 11_455 8 ?
F11 Sb4 F12 86.7(8) . 11_455 ?
F11 Sb4 F12 89.7(5) 11_455 11_455 ?
F11 Sb4 F12 173.7(7) 8 11_455 ?
F11 Sb4 F12 173.7(7) . 8 ?
F11 Sb4 F12 86.7(8) 11_455 8 ?
F11 Sb4 F12 89.7(5) 8 8 ?
F12 Sb4 F12 87.5(4) 11_455 8 ?
F11 Sb4 F12 89.7(5) . . ?
F11 Sb4 F12 173.7(7) 11_455 . ?
F11 Sb4 F12 86.7(8) 8 . ?
F12 Sb4 F12 87.5(5) 11_455 . ?
F12 Sb4 F12 87.5(4) 8 . ?
N2S C3S C4S 180(5) . . ?
C3S C4S H4S1 110.0 . . ?
C3S C4S H4S2 109.8 . . ?
H4S1 C4S H4S2 108.8 . . ?
C3S C4S H4S3 110.0 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 108.8 . . ?
N1S C1S C2S 172(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
F13 Sb5 F16 173.7(18) . . ?
F13 Sb5 F15 90.3(14) . . ?
F16 Sb5 F15 85.9(15) . . ?
F13 Sb5 F17 87.2(17) . . ?
F16 Sb5 F17 87.6(18) . . ?
F15 Sb5 F17 87.5(16) . . ?
F13 Sb5 F18 94.0(15) . . ?
F16 Sb5 F18 90.3(16) . . ?
F15 Sb5 F18 172.9(15) . . ?
F17 Sb5 F18 98.2(17) . . ?
F13 Sb5 F14 87.9(16) . . ?
F16 Sb5 F14 97.3(18) . . ?
F15 Sb5 F14 92.3(15) . . ?
F17 Sb5 F14 175(2) . . ?
F18 Sb5 F14 82.2(15) . . ?
O1A S1A O2A 104(3) . . ?
O1A S1A O3A 108(3) . . ?
O2A S1A O3A 118(4) . . ?
O1A S1A C1A 120(2) . . ?
O2A S1A C1A 97(3) . . ?
O3A S1A C1A 110(3) . . ?
F3A C1A F2A 130(5) . . ?
F3A C1A F1A 106(4) . . ?
F2A C1A F1A 103(4) . . ?
F3A C1A S1A 97(3) . . ?
F2A C1A S1A 114(3) . . ?
F1A C1A S1A 104(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 171.3(7) 10_655 . . . ?
C1 N1 C1 C2 56.7(15) 7_564 . . . ?
Cd1 N1 C1 C2 -66.0(9) . . . . ?
N1 C1 C2 C3 73.0(12) . . . . ?
C4 N2 C3 C2 -121.2(10) . . . . ?
Cd1 N2 C3 C2 69.5(9) . . . . ?
C1 C2 C3 N2 -70.3(11) . . . . ?
C3 N2 C4 C5 -176.5(9) . . . . ?
Cd1 N2 C4 C5 -7.4(14) . . . . ?
C9 N3 C5 C6 -0.4(19) . . . . ?
Cd1 N3 C5 C6 174.0(14) . . . . ?
C9 N3 C5 C4 175.9(9) . . . . ?
Cd1 N3 C5 C4 -9.6(12) . . . . ?
N2 C4 C5 N3 11.9(17) . . . . ?
N2 C4 C5 C6 -171.7(15) . . . . ?
N3 C5 C6 C7 -3(3) . . . . ?
C4 C5 C6 C7 -178.9(18) . . . . ?
C5 C6 C7 C8 7(3) . . . . ?
C6 C7 C8 C9 -9(3) . . . . ?
C6 C7 C8 C10 173.0(18) . . . . ?
C5 N3 C9 C8 -1.1(15) . . . . ?
Cd1 N3 C9 C8 -174.7(9) . . . . ?
C7 C8 C9 N3 6(2) . . . . ?
C10 C8 C9 N3 -175.7(11) . . . . ?
C7 C8 C10 C11 -53(3) . . . . ?
C9 C8 C10 C11 128.6(16) . . . . ?
C7 C8 C10 C15 131.6(19) . . . . ?
C9 C8 C10 C15 -46(2) . . . . ?
C15 C10 C11 F20 -179.8(18) . . . . ?
C8 C10 C11 F20 5(3) . . . . ?
C15 C10 C11 C12 0(3) . . . . ?
C8 C10 C11 C12 -175.6(16) . . . . ?
F20 C11 C12 F21 -3(3) . . . . ?
C10 C11 C12 F21 177.5(16) . . . . ?
F20 C11 C12 C13 -177.9(18) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
F21 C12 C13 C14 -178.9(13) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
F21 C12 C13 C17 0(2) . . . . ?
C11 C12 C13 C17 174.6(15) . . . . ?
C12 C13 C14 C15 3.5(18) . . . . ?
C17 C13 C14 C15 -175.0(11) . . . . ?
C12 C13 C14 F22 -176.1(12) . . . . ?
C17 C13 C14 F22 5.3(17) . . . . ?
F22 C14 C15 F23 0.2(17) . . . . ?
C13 C14 C15 F23 -179.4(11) . . . . ?
F22 C14 C15 C10 178.0(11) . . . . ?
C13 C14 C15 C10 -2(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C8 C10 C15 C14 175.1(13) . . . . ?
C11 C10 C15 F23 177.6(14) . . . . ?
C8 C10 C15 F23 -7.1(19) . . . . ?
C20 N4 C16 C17 -0.7(14) . . . . ?
N4 C16 C17 C18 -0.5(15) . . . . ?
N4 C16 C17 C13 -178.2(9) . . . . ?
C12 C13 C17 C16 39.7(18) . . . . ?
C14 C13 C17 C16 -141.8(11) . . . . ?
C12 C13 C17 C18 -137.9(13) . . . . ?
C14 C13 C17 C18 40.5(16) . . . . ?
C16 C17 C18 C19 2.8(14) . . . . ?
C13 C17 C18 C19 -179.6(9) . . . . ?
C17 C18 C19 C20 -3.8(14) . . . . ?
C16 N4 C20 C19 -0.3(13) . . . . ?
C16 N4 C20 C21 -178.6(8) . . . . ?
C18 C19 C20 N4 2.7(14) . . . . ?
C18 C19 C20 C21 -179.1(8) . . . . ?
C22 N5 C21 C20 -177.4(9) . . . . ?
Cd2 N5 C21 C20 -7.0(12) 10_655 . . . ?
N4 C20 C21 N5 -3.4(13) . . . . ?
C19 C20 C21 N5 178.2(9) . . . . ?
C21 N5 C22 C23 -126.9(11) . . . . ?
Cd2 N5 C22 C23 62.6(13) 10_655 . . . ?
N5 C22 C23 C24 -65.9(15) . . . . ?
C25 N6 C24 C23 172.4(9) . . . . ?
C47 N6 C24 C23 54.3(11) 10_655 . . . ?
Cd2 N6 C24 C23 -65.9(10) 10_655 . . . ?
C22 C23 C24 N6 74.4(14) . . . . ?
C24 N6 C25 C26 53.1(12) . . . . ?
C47 N6 C25 C26 167.9(9) 10_655 . . . ?
Cd2 N6 C25 C26 -68.1(10) 10_655 . . . ?
N6 C25 C26 C27 73.3(13) . . . . ?
C28 N7 C27 C26 -126.8(11) . . . . ?
Cd2 N7 C27 C26 59.8(12) 10_655 . . . ?
C25 C26 C27 N7 -61.6(13) . . . . ?
C27 N7 C28 C29 -179.0(9) . . . . ?
Cd2 N7 C28 C29 -5.3(12) 10_655 . . . ?
C33 N8 C29 C30 3.5(11) . . . . ?
Cd2 N8 C29 C30 177.5(6) 10_655 . . . ?
C33 N8 C29 C28 -179.6(7) . . . . ?
Cd2 N8 C29 C28 -5.6(9) 10_655 . . . ?
N7 C28 C29 N8 7.6(13) . . . . ?
N7 C28 C29 C30 -175.7(9) . . . . ?
N8 C29 C30 C31 -2.5(13) . . . . ?
C28 C29 C30 C31 -179.2(8) . . . . ?
C29 C30 C31 C32 -1.2(14) . . . . ?
C30 C31 C32 C33 3.7(12) . . . . ?
C30 C31 C32 C34 -173.9(8) . . . . ?
C29 N8 C33 C32 -0.8(11) . . . . ?
Cd2 N8 C33 C32 -173.9(6) 10_655 . . . ?
C31 C32 C33 N8 -2.8(12) . . . . ?
C34 C32 C33 N8 174.8(8) . . . . ?
C31 C32 C34 C39 128.3(10) . . . . ?
C33 C32 C34 C39 -49.2(12) . . . . ?
C31 C32 C34 C35 -47.1(13) . . . . ?
C33 C32 C34 C35 135.4(9) . . . . ?
C39 C34 C35 F24 178.6(8) . . . . ?
C32 C34 C35 F24 -5.6(13) . . . . ?
C39 C34 C35 C36 1.9(13) . . . . ?
C32 C34 C35 C36 177.6(8) . . . . ?
F24 C35 C36 F25 0.4(13) . . . . ?
C34 C35 C36 F25 177.2(8) . . . . ?
F24 C35 C36 C37 -178.8(8) . . . . ?
C34 C35 C36 C37 -2.0(14) . . . . ?
F25 C36 C37 C38 -177.9(8) . . . . ?
C35 C36 C37 C38 1.3(13) . . . . ?
F25 C36 C37 C41 2.3(13) . . . . ?
C35 C36 C37 C41 -178.5(8) . . . . ?
C36 C37 C38 F26 -176.6(8) . . . . ?
C41 C37 C38 F26 3.1(13) . . . . ?
C36 C37 C38 C39 -0.5(13) . . . . ?
C41 C37 C38 C39 179.2(8) . . . . ?
C35 C34 C39 F27 179.0(8) . . . . ?
C32 C34 C39 F27 3.4(13) . . . . ?
C35 C34 C39 C38 -1.2(13) . . . . ?
C32 C34 C39 C38 -176.8(8) . . . . ?
F26 C38 C39 C34 176.8(8) . . . . ?
C37 C38 C39 C34 0.6(14) . . . . ?
F26 C38 C39 F27 -3.4(12) . . . . ?
C37 C38 C39 F27 -179.6(8) . . . . ?
C44 N9 C40 C41 -0.4(13) . . . . ?
Cd2 N9 C40 C41 162.1(7) . . . . ?
N9 C40 C41 C42 0.2(13) . . . . ?
N9 C40 C41 C37 -178.7(8) . . . . ?
C38 C37 C41 C42 34.3(13) . . . . ?
C36 C37 C41 C42 -145.9(9) . . . . ?
C38 C37 C41 C40 -146.9(9) . . . . ?
C36 C37 C41 C40 32.9(12) . . . . ?
C40 C41 C42 C43 2.6(13) . . . . ?
C37 C41 C42 C43 -178.5(9) . . . . ?
C41 C42 C43 C44 -5.1(14) . . . . ?
C40 N9 C44 C43 -2.4(13) . . . . ?
Cd2 N9 C44 C43 -166.9(7) . . . . ?
C40 N9 C44 C45 175.3(8) . . . . ?
Cd2 N9 C44 C45 10.8(9) . . . . ?
C42 C43 C44 N9 5.2(14) . . . . ?
C42 C43 C44 C45 -172.5(9) . . . . ?
C46 N10 C45 C44 -172.9(8) . . . . ?
Cd2 N10 C45 C44 -1.7(11) . . . . ?
N9 C44 C45 N10 -6.6(13) . . . . ?
C43 C44 C45 N10 171.1(9) . . . . ?
C45 N10 C46 C48 -131.0(10) . . . . ?
Cd2 N10 C46 C48 58.2(11) . . . . ?
N10 C46 C48 C47 -65.3(12) . . . . ?
N6 C47 C48 C46 77.9(12) 7_564 . . . ?

_refine_diff_density_max         2.272
_refine_diff_density_min         -2.718
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_egp309a_sq
_database_code_depnum_ccdc_archive 'CCDC 1837544'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_egp309a_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the use of synchrotron radiation and rapid 
sample handling, few reflections at greater than 0.99 \%A 
resolution were observed and the data was trimmed accordingly. 
;
_vrf_PLAT260_egp309a_sq          
;
PROBLEM: Large Average Ueq of Residue Including      C113      0.248 Check 
RESPONSE: These alerts result from thermal motion and/or minor
unresolved disorder of some solvent molecules or anions.
;
_vrf_PLAT241_egp309a_sq          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Zn2 Check 
RESPONSE: This alert arises from some unmodelled disorder in
 the axial ligands coordinated to Zn2.
;
_vrf_PLAT420_egp309a_sq          
;
PROBLEM: D-H Without Acceptor       O1W      --H1W      .     Please Check 
RESPONSE: Water molecule coordinated to one of the zinc 
porphyrin centres. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C408 H264 Co8 N72 Zn6, 16(C1 F3 O3 S1), 16(C6 H6), 11.5(C2 H3 N), 5.75 (H2 O)'
;
_chemical_formula_sum            'C531.50 H392.25 F48 N82.25 Ni8 O53.25 S16 Zn6'
_chemical_formula_weight         11069.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3453 1.0605 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   34.210(5)
_cell_length_b                   34.210(5)
_cell_length_c                   27.215(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31852(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52777
_cell_measurement_theta_max      24.6318616223
_cell_measurement_theta_min      1.46961044914

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             11350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_min  0.952391076963
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            109166
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.092
_diffrn_reflns_theta_max         20.360
_diffrn_reflns_theta_full        20.360
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17157
_reflns_number_gt                11538
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Diamond GDA'
_computing_cell_refinement       
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17157
_refine_ls_number_parameters     2025
_refine_ls_number_restraints     3990
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.3532
_refine_ls_wR_factor_gt          0.3372
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.45514(4) 0.65482(4) 0.04824(6) 0.1368(5) Uani 1 1 d . . . . .
Ni2 Ni 0.85035(3) 0.45544(3) 0.59521(4) 0.1052(4) Uani 1 1 d . . . . .
Zn1 Zn 0.65165(3) 0.55389(3) 0.32088(4) 0.1136(4) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.750000 0.59587(13) 0.1530(12) Uani 1 4 d S T P . .
Zn3 Zn 0.750000 0.750000 0.05052(15) 0.1706(12) Uani 1 4 d S T P . .
N1 N 0.8986(2) 0.4217(2) 0.5746(3) 0.126(2) Uani 1 1 d . U . . .
N2 N 0.84201(19) 0.45157(17) 0.5188(3) 0.1011(18) Uani 1 1 d . U . . .
N3 N 0.8305(3) 0.4505(3) -0.0249(3) 0.156(3) Uani 1 1 d . U . . .
N4 N 0.7880(2) 0.4763(2) 0.0497(3) 0.131(2) Uani 1 1 d . U . . .
N5 N 0.39922(19) 0.6737(3) 0.0672(3) 0.150(3) Uani 1 1 d D U . . .
N6 N 0.4552(2) 0.6470(2) 0.1245(3) 0.129(3) Uani 1 1 d . U . . .
N7 N 0.4608(2) 0.6327(3) 0.6688(3) 0.126(2) Uani 1 1 d . U . . .
N8 N 0.50613(19) 0.61552(18) 0.5930(3) 0.1001(18) Uani 1 1 d . U . . .
N9 N 0.4405(3) 0.5967(3) 0.0402(4) 0.154(3) Uani 1 1 d . U . . .
N10 N 0.5103(2) 0.6293(3) 0.0376(3) 0.127(2) Uani 1 1 d . U . . .
N11 N 0.8121(2) 0.40954(19) 0.6087(3) 0.127(2) Uani 1 1 d . U . . .
N12 N 0.79768(19) 0.48573(16) 0.6080(2) 0.0956(17) Uani 1 1 d . U . . .
N13 N 0.70625(18) 0.53219(19) 0.3108(3) 0.0991(17) Uani 1 1 d . U . . .
N14 N 0.6463(2) 0.56272(19) 0.2470(3) 0.1040(18) Uani 1 1 d . U . . .
N15 N 0.59957(17) 0.58305(17) 0.3323(2) 0.0914(16) Uani 1 1 d . U . . .
N16 N 0.66036(17) 0.55280(16) 0.3955(2) 0.0877(16) Uani 1 1 d . U . . .
N17 N 0.6934(2) 0.7694(2) 0.0474(3) 0.130(2) Uani 1 1 d . U . . .
N18 N 0.71649(15) 0.70043(15) 0.5976(2) 0.0869(16) Uani 1 1 d . U . . .
C1 C 0.9269(3) 0.4064(3) 0.6025(4) 0.143(3) Uani 1 1 d . U . . .
H1 H 0.924935 0.408356 0.637199 0.171 Uiso 1 1 calc R U . . .
C2 C 0.9596(3) 0.3875(4) 0.5817(5) 0.164(4) Uani 1 1 d . U . . .
H2 H 0.979872 0.377646 0.602132 0.197 Uiso 1 1 calc R U . . .
C3 C 0.9618(4) 0.3834(4) 0.5314(6) 0.180(5) Uani 1 1 d . U . . .
H3 H 0.983396 0.370445 0.516672 0.216 Uiso 1 1 calc R U . . .
C4 C 0.9325(3) 0.3983(3) 0.5034(5) 0.154(4) Uani 1 1 d . U . . .
H4 H 0.933349 0.395276 0.468664 0.185 Uiso 1 1 calc R U . . .
C5 C 0.9015(3) 0.4178(3) 0.5250(4) 0.129(3) Uani 1 1 d . U . . .
C6 C 0.8697(3) 0.4344(2) 0.4969(4) 0.120(3) Uani 1 1 d . U . . .
H6 H 0.869629 0.432384 0.462051 0.144 Uiso 1 1 calc R U . . .
C7 C 0.8123(2) 0.4695(2) 0.4890(3) 0.0912(19) Uani 1 1 d . U . . .
C8 C 0.7748(2) 0.4549(2) 0.4899(3) 0.104(2) Uani 1 1 d . U . . .
H8 H 0.768223 0.433791 0.510967 0.125 Uiso 1 1 calc R U . . .
C9 C 0.7467(2) 0.4715(2) 0.4597(3) 0.103(2) Uani 1 1 d . U . . .
H9 H 0.721049 0.460871 0.459101 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7556(2) 0.5037(2) 0.4301(3) 0.0956(19) Uani 1 1 d . U . . .
C11 C 0.7935(2) 0.5188(2) 0.4319(3) 0.100(2) Uani 1 1 d . U . . .
H11 H 0.800160 0.541078 0.412934 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8213(2) 0.5013(2) 0.4613(3) 0.097(2) Uani 1 1 d . U . . .
H12 H 0.847055 0.511657 0.462284 0.116 Uiso 1 1 calc R U . . .
C13 C 0.8516(4) 0.4380(5) -0.0620(5) 0.189(5) Uani 1 1 d . U . . .
H13 H 0.877739 0.430344 -0.055322 0.227 Uiso 1 1 calc R U . . .
C14 C 0.8394(6) 0.4352(6) -0.1076(6) 0.222(6) Uani 1 1 d . U . . .
H14 H 0.855256 0.423286 -0.132060 0.267 Uiso 1 1 calc R U . . .
C15 C 0.8028(6) 0.4501(6) -0.1194(6) 0.230(7) Uani 1 1 d . U . . .
H15 H 0.793920 0.449805 -0.152513 0.276 Uiso 1 1 calc R U . . .
C16 C 0.7785(5) 0.4659(5) -0.0814(5) 0.208(6) Uani 1 1 d . U . . .
H16 H 0.753223 0.476226 -0.087590 0.250 Uiso 1 1 calc R U . . .
C17 C 0.7949(4) 0.4649(4) -0.0348(5) 0.166(4) Uani 1 1 d . U . . .
C18 C 0.7718(4) 0.4789(3) 0.0073(4) 0.151(4) Uani 1 1 d . U . . .
H18 H 0.746273 0.489235 0.003329 0.181 Uiso 1 1 calc R U . . .
C19 C 0.7666(3) 0.4900(3) 0.0918(4) 0.122(3) Uani 1 1 d . U . . .
C20 C 0.7635(3) 0.5294(3) 0.1007(4) 0.124(3) Uani 1 1 d . U . . .
H20 H 0.774390 0.547523 0.078063 0.148 Uiso 1 1 calc R U . . .
C21 C 0.7446(3) 0.5428(3) 0.1421(3) 0.119(3) Uani 1 1 d . U . . .
H21 H 0.742853 0.570178 0.147789 0.143 Uiso 1 1 calc R U . . .
C22 C 0.7279(3) 0.5167(3) 0.1761(3) 0.110(2) Uani 1 1 d . U . . .
C23 C 0.7321(3) 0.4775(3) 0.1669(4) 0.122(3) Uani 1 1 d . U . . .
H23 H 0.721190 0.459379 0.189529 0.146 Uiso 1 1 calc R U . . .
C24 C 0.7515(3) 0.4633(3) 0.1263(4) 0.125(3) Uani 1 1 d . U . . .
H24 H 0.754642 0.435982 0.121671 0.150 Uiso 1 1 calc R U . . .
C25 C 0.3714(3) 0.6887(4) 0.0380(3) 0.185(5) Uani 1 1 d D U . . .
H25 H 0.375938 0.689277 0.003621 0.222 Uiso 1 1 calc R U . . .
C26 C 0.3364(3) 0.7033(5) 0.0556(4) 0.211(6) Uani 1 1 d D U . . .
H26 H 0.317005 0.712830 0.033704 0.253 Uiso 1 1 calc R U . . .
C27 C 0.3304(3) 0.7038(5) 0.1054(4) 0.220(6) Uani 1 1 d D U . . .
H27 H 0.307400 0.715259 0.118620 0.264 Uiso 1 1 calc R U . . .
C28 C 0.3581(3) 0.6876(4) 0.1363(3) 0.193(5) Uani 1 1 d D U . . .
H28 H 0.353900 0.686652 0.170780 0.232 Uiso 1 1 calc R U . . .
C29 C 0.3922(3) 0.6728(4) 0.1159(3) 0.162(4) Uani 1 1 d D U . . .
C30 C 0.4251(3) 0.6579(3) 0.1455(5) 0.146(4) Uani 1 1 d . U . . .
H30 H 0.423148 0.656633 0.180272 0.176 Uiso 1 1 calc R U . . .
C31 C 0.4863(3) 0.6328(3) 0.1565(4) 0.116(2) Uani 1 1 d . U . . .
C32 C 0.4941(3) 0.5937(3) 0.1599(4) 0.129(3) Uani 1 1 d . U . . .
H32 H 0.478213 0.575372 0.142838 0.155 Uiso 1 1 calc R U . . .
C33 C 0.5249(3) 0.5809(3) 0.1882(3) 0.118(3) Uani 1 1 d . U . . .
H33 H 0.530295 0.553708 0.190527 0.142 Uiso 1 1 calc R U . . .
C34 C 0.5479(2) 0.6072(3) 0.2132(3) 0.107(2) Uani 1 1 d . U . . .
C35 C 0.5391(3) 0.6472(3) 0.2103(3) 0.117(3) Uani 1 1 d . U . . .
H35 H 0.554325 0.665685 0.228048 0.140 Uiso 1 1 calc R U . . .
C36 C 0.5079(3) 0.6598(3) 0.1815(3) 0.121(3) Uani 1 1 d . U . . .
H36 H 0.501685 0.686855 0.179230 0.145 Uiso 1 1 calc R U . . .
C37 C 0.4370(4) 0.6401(4) 0.7066(5) 0.161(4) Uani 1 1 d . U . . .
H37 H 0.413925 0.654883 0.700700 0.193 Uiso 1 1 calc R U . . .
C38 C 0.4443(5) 0.6275(5) 0.7532(6) 0.199(6) Uani 1 1 d . U . . .
H38 H 0.426833 0.633918 0.779087 0.239 Uiso 1 1 calc R U . . .
C39 C 0.4749(6) 0.6069(6) 0.7621(6) 0.217(6) Uani 1 1 d . U . . .
H39 H 0.480611 0.597575 0.794133 0.260 Uiso 1 1 calc R U . . .
C40 C 0.4991(5) 0.5991(5) 0.7228(5) 0.197(5) Uani 1 1 d . U . . .
H40 H 0.521273 0.582939 0.728279 0.236 Uiso 1 1 calc R U . . .
C41 C 0.4933(3) 0.6123(3) 0.6790(4) 0.134(3) Uani 1 1 d . U . . .
C42 C 0.5178(3) 0.6032(3) 0.6351(4) 0.121(3) Uani 1 1 d . U . . .
H42 H 0.541454 0.588828 0.638154 0.145 Uiso 1 1 calc R U . . .
C43 C 0.5299(2) 0.6070(2) 0.5509(3) 0.0942(19) Uani 1 1 d . U . . .
C44 C 0.5640(2) 0.6278(2) 0.5422(3) 0.0928(19) Uani 1 1 d . U . . .
H44 H 0.572352 0.647203 0.564850 0.111 Uiso 1 1 calc R U . . .
C45 C 0.5858(2) 0.6202(2) 0.5009(3) 0.0937(19) Uani 1 1 d . U . . .
H45 H 0.609009 0.634720 0.495020 0.112 Uiso 1 1 calc R U . . .
C46 C 0.5743(2) 0.5917(2) 0.4677(3) 0.0924(18) Uani 1 1 d . U . . .
C47 C 0.5397(2) 0.5711(2) 0.4766(3) 0.100(2) Uani 1 1 d . U . . .
H47 H 0.531053 0.551945 0.453842 0.120 Uiso 1 1 calc R U . . .
C48 C 0.5185(2) 0.5784(2) 0.5181(3) 0.104(2) Uani 1 1 d . U . . .
H48 H 0.495483 0.563650 0.524424 0.124 Uiso 1 1 calc R U . . .
C49 C 0.4040(4) 0.5806(4) 0.0424(5) 0.184(5) Uani 1 1 d . U . . .
H49 H 0.381827 0.597100 0.045454 0.221 Uiso 1 1 calc R U . . .
C50 C 0.3991(5) 0.5407(5) 0.0403(7) 0.205(6) Uani 1 1 d . U . . .
H50 H 0.373645 0.529676 0.039993 0.246 Uiso 1 1 calc R U . . .
C51 C 0.4311(5) 0.5174(4) 0.0387(7) 0.203(6) Uani 1 1 d . U . . .
H51 H 0.427860 0.489804 0.037572 0.244 Uiso 1 1 calc R U . . .
C52 C 0.4669(4) 0.5322(4) 0.0386(5) 0.176(4) Uani 1 1 d . U . . .
H52 H 0.489177 0.515647 0.039179 0.211 Uiso 1 1 calc R U . . .
C53 C 0.4712(4) 0.5729(4) 0.0375(4) 0.146(3) Uani 1 1 d . U . . .
C54 C 0.5092(3) 0.5927(3) 0.0355(4) 0.138(3) Uani 1 1 d . U . . .
H54 H 0.532664 0.578049 0.032508 0.165 Uiso 1 1 calc R U . . .
C55 C 0.5478(3) 0.6472(3) 0.0394(4) 0.128(3) Uani 1 1 d . U . . .
C56 C 0.5606(3) 0.6711(3) -0.0002(4) 0.139(3) Uani 1 1 d . U . . .
H56 H 0.544250 0.674477 -0.028134 0.166 Uiso 1 1 calc R U . . .
C57 C 0.5969(3) 0.6896(3) 0.0015(4) 0.138(3) Uani 1 1 d . U . . .
H57 H 0.605661 0.704774 -0.025597 0.166 Uiso 1 1 calc R U . . .
C58 C 0.6204(3) 0.6859(3) 0.0435(4) 0.126(3) Uani 1 1 d . U . . .
C59 C 0.5710(3) 0.6438(3) 0.0803(4) 0.127(3) Uani 1 1 d . U . . .
H59 H 0.562475 0.628642 0.107470 0.152 Uiso 1 1 calc R U . . .
C60 C 0.6068(3) 0.6626(3) 0.0818(4) 0.130(3) Uani 1 1 d . U . . .
H60 H 0.622650 0.659547 0.110205 0.157 Uiso 1 1 calc R U . . .
C61 C 0.8194(4) 0.3714(3) 0.6082(5) 0.160(4) Uani 1 1 d . U . . .
H61 H 0.845105 0.362753 0.600552 0.191 Uiso 1 1 calc R U . . .
C62 C 0.7913(5) 0.3444(3) 0.6183(6) 0.194(5) Uani 1 1 d . U . . .
H62 H 0.797971 0.317440 0.619687 0.232 Uiso 1 1 calc R U . . .
C63 C 0.7537(5) 0.3557(3) 0.6265(7) 0.204(6) Uani 1 1 d . U . . .
H63 H 0.733817 0.336807 0.632137 0.245 Uiso 1 1 calc R U . . .
C64 C 0.7449(4) 0.3960(3) 0.6265(5) 0.173(5) Uani 1 1 d . U . . .
H64 H 0.719233 0.405437 0.632450 0.208 Uiso 1 1 calc R U . . .
C65 C 0.7759(3) 0.4212(3) 0.6174(4) 0.133(3) Uani 1 1 d . U . . .
C66 C 0.7693(3) 0.4641(2) 0.6171(3) 0.112(3) Uani 1 1 d . U . . .
H66 H 0.744187 0.474755 0.623685 0.134 Uiso 1 1 calc R U . . .
C67 C 0.7902(2) 0.52772(19) 0.6067(3) 0.0891(19) Uani 1 1 d . U . . .
C68 C 0.77266(19) 0.54298(19) 0.5657(3) 0.0899(19) Uani 1 1 d . U . . .
H68 H 0.764992 0.526236 0.539582 0.108 Uiso 1 1 calc R U . . .
C69 C 0.7661(2) 0.5831(2) 0.5624(3) 0.093(2) Uani 1 1 d . U . . .
H69 H 0.753908 0.593652 0.533917 0.112 Uiso 1 1 calc R U . . .
C70 C 0.77736(19) 0.6080(2) 0.6008(3) 0.0879(18) Uani 1 1 d . U . . .
C71 C 0.7948(2) 0.5914(2) 0.6414(3) 0.097(2) Uani 1 1 d . U . . .
H71 H 0.802368 0.607650 0.668040 0.117 Uiso 1 1 calc R U . . .
C72 C 0.8016(2) 0.5515(2) 0.6442(3) 0.098(2) Uani 1 1 d . U . . .
H72 H 0.814235 0.540744 0.672255 0.118 Uiso 1 1 calc R U . . .
C73 C 0.7252(2) 0.5211(2) 0.3965(3) 0.0941(19) Uani 1 1 d . U . . .
C74 C 0.7319(2) 0.5190(2) 0.3467(3) 0.103(2) Uani 1 1 d . U . . .
C75 C 0.7645(3) 0.5009(3) 0.3238(3) 0.118(3) Uani 1 1 d . U . . .
H75 H 0.786126 0.489338 0.340173 0.141 Uiso 1 1 calc R U . . .
C76 C 0.7594(3) 0.5030(3) 0.2751(4) 0.121(3) Uani 1 1 d . U . . .
H76 H 0.776798 0.493237 0.250721 0.145 Uiso 1 1 calc R U . . .
C77 C 0.7227(2) 0.5226(2) 0.2663(3) 0.105(2) Uani 1 1 d . U . . .
C78 C 0.7067(3) 0.5308(2) 0.2193(3) 0.110(2) Uani 1 1 d . U . . .
C79 C 0.6711(3) 0.5503(2) 0.2108(3) 0.108(2) Uani 1 1 d . U . . .
C80 C 0.6546(3) 0.5582(3) 0.1643(4) 0.120(3) Uani 1 1 d . U . . .
H80 H 0.666214 0.552705 0.133387 0.144 Uiso 1 1 calc R U . . .
C81 C 0.6197(3) 0.5750(3) 0.1716(3) 0.114(2) Uani 1 1 d . U . . .
H81 H 0.602090 0.583446 0.146748 0.137 Uiso 1 1 calc R U . . .
C82 C 0.6136(3) 0.5780(2) 0.2232(3) 0.105(2) Uani 1 1 d . U . . .
C83 C 0.5804(2) 0.5933(2) 0.2468(3) 0.103(2) Uani 1 1 d . U . . .
C84 C 0.5745(2) 0.5959(2) 0.2970(3) 0.0961(19) Uani 1 1 d . U . . .
C85 C 0.5401(2) 0.6113(2) 0.3196(3) 0.102(2) Uani 1 1 d . U . . .
H85 H 0.518180 0.621998 0.302968 0.123 Uiso 1 1 calc R U . . .
C86 C 0.5442(2) 0.6081(2) 0.3684(3) 0.101(2) Uani 1 1 d . U . . .
H86 H 0.525888 0.615986 0.392683 0.122 Uiso 1 1 calc R U . . .
C87 C 0.5824(2) 0.5899(2) 0.3767(3) 0.0949(19) Uani 1 1 d . U . . .
C88 C 0.5983(2) 0.5823(2) 0.4228(3) 0.0906(18) Uani 1 1 d . U . . .
C89 C 0.6359(2) 0.5660(2) 0.4312(3) 0.0896(18) Uani 1 1 d . U . . .
C90 C 0.6523(2) 0.5591(2) 0.4793(3) 0.0887(19) Uani 1 1 d . U . . .
H90 H 0.640811 0.565345 0.510155 0.106 Uiso 1 1 calc R U . . .
C91 C 0.6874(2) 0.5420(2) 0.4713(3) 0.0902(18) Uani 1 1 d . U . . .
H91 H 0.705630 0.534192 0.495826 0.108 Uiso 1 1 calc R U . . .
C92 C 0.6922(2) 0.5378(2) 0.4196(3) 0.0882(18) Uani 1 1 d . U . . .
C93 C 0.6597(3) 0.7055(3) 0.0460(4) 0.127(3) Uani 1 1 d . U . . .
C94 C 0.6602(3) 0.7461(3) 0.0467(4) 0.134(3) Uani 1 1 d . U . . .
C95 C 0.6267(3) 0.7711(3) 0.0458(4) 0.137(3) Uani 1 1 d . U . . .
H95 H 0.600309 0.762563 0.045407 0.164 Uiso 1 1 calc R U . . .
C96 C 0.6382(3) 0.8079(3) 0.0458(4) 0.138(3) Uani 1 1 d . U . . .
H96 H 0.621919 0.830373 0.045355 0.166 Uiso 1 1 calc R U . . .
C97 C 0.6808(3) 0.8074(3) 0.0465(4) 0.126(3) Uani 1 1 d . U . . .
C98 C 0.7690(2) 0.65126(19) 0.5984(3) 0.089(2) Uani 1 1 d . U . . .
C99 C 0.7297(2) 0.66236(19) 0.5984(3) 0.0864(19) Uani 1 1 d . U . . .
C100 C 0.6966(2) 0.6366(2) 0.5985(3) 0.097(2) Uani 1 1 d . U . . .
H100 H 0.697439 0.608889 0.598050 0.116 Uiso 1 1 calc R U . . .
C101 C 0.6644(2) 0.6586(2) 0.5993(3) 0.095(2) Uani 1 1 d . U . . .
H101 H 0.638289 0.649210 0.599970 0.114 Uiso 1 1 calc R U . . .
C102 C 0.6763(2) 0.6991(2) 0.5989(3) 0.091(2) Uani 1 1 d . U . . .
C107 C 0.5230(6) 0.5069(6) 0.2980(6) 0.175(6) Uani 0.5 1 d G U P A 1
H107 H 0.541540 0.509248 0.272176 0.210 Uiso 0.5 1 calc R U P A 1
C108 C 0.4836(6) 0.5135(6) 0.2887(6) 0.194(6) Uani 0.5 1 d G U P A 1
H108 H 0.475185 0.520301 0.256602 0.233 Uiso 0.5 1 calc R U P A 1
C109 C 0.4565(5) 0.5100(6) 0.3265(8) 0.197(6) Uani 0.5 1 d G U P A 1
H109 H 0.429519 0.514507 0.320198 0.236 Uiso 0.5 1 calc R U P A 1
C110 C 0.4687(6) 0.5000(5) 0.3735(7) 0.188(6) Uani 0.5 1 d G U P A 1
H110 H 0.450208 0.497660 0.399368 0.226 Uiso 0.5 1 calc R U P A 1
C111 C 0.5082(6) 0.4934(5) 0.3828(5) 0.156(5) Uani 0.5 1 d G U P A 1
H111 H 0.516562 0.486607 0.414942 0.187 Uiso 0.5 1 calc R U P A 1
C112 C 0.5353(5) 0.4969(6) 0.3450(8) 0.167(5) Uani 0.5 1 d G U P A 1
H112 H 0.562229 0.492400 0.351347 0.201 Uiso 0.5 1 calc R U P A 1
C207 C 0.528(2) 0.496(2) 0.280(3) 0.177(8) Uiso 0.125 1 d G U P B 2
H207 H 0.548807 0.500088 0.256988 0.212 Uiso 0.125 1 calc R U P B 2
C208 C 0.492(3) 0.484(2) 0.263(2) 0.183(9) Uiso 0.125 1 d G U P B 2
H208 H 0.487512 0.479649 0.228772 0.220 Uiso 0.125 1 calc R U P B 2
C209 C 0.461(2) 0.478(2) 0.296(3) 0.188(9) Uiso 0.125 1 d G U P B 2
H209 H 0.436459 0.469552 0.284567 0.226 Uiso 0.125 1 calc R U P B 2
C210 C 0.467(2) 0.484(2) 0.346(3) 0.184(7) Uiso 0.125 1 d G U P B 2
H210 H 0.446700 0.479893 0.368578 0.221 Uiso 0.125 1 calc R U P B 2
C211 C 0.504(3) 0.496(3) 0.363(2) 0.170(6) Uiso 0.125 1 d G U P B 2
H211 H 0.507994 0.500332 0.396795 0.204 Uiso 0.125 1 calc R U P B 2
C212 C 0.534(2) 0.502(3) 0.330(3) 0.165(7) Uiso 0.125 1 d G U P B 2
H212 H 0.559047 0.510430 0.341001 0.198 Uiso 0.125 1 calc R U P B 2
C113 C 0.1579(8) 0.5701(5) 0.7196(9) 0.229(10) Uani 0.5 1 d G U P C 1
H113 H 0.160222 0.542465 0.721309 0.274 Uiso 0.5 1 calc R U P C 1
C114 C 0.1902(6) 0.5936(8) 0.7294(8) 0.213(10) Uani 0.5 1 d G U P C 1
H114 H 0.214515 0.581971 0.737707 0.255 Uiso 0.5 1 calc R U P C 1
C115 C 0.1868(7) 0.6340(7) 0.7269(9) 0.252(11) Uani 0.5 1 d G U P C 1
H115 H 0.208843 0.650058 0.733603 0.302 Uiso 0.5 1 calc R U P C 1
C116 C 0.1512(10) 0.6510(5) 0.7148(10) 0.266(13) Uani 0.5 1 d G U P C 1
H116 H 0.148879 0.678639 0.713100 0.319 Uiso 0.5 1 calc R U P C 1
C117 C 0.1189(7) 0.6275(9) 0.7050(10) 0.284(13) Uani 0.5 1 d G U P C 1
H117 H 0.094586 0.639133 0.696702 0.341 Uiso 0.5 1 calc R U P C 1
C118 C 0.1223(7) 0.5871(8) 0.7075(10) 0.247(10) Uani 0.5 1 d G U P C 1
H118 H 0.100257 0.571046 0.700807 0.296 Uiso 0.5 1 calc R U P C 1
C119 C 0.7756(6) 0.6534(6) 0.1765(6) 0.162(5) Uani 0.448(3) 1 d G U P D 1
H119 H 0.783694 0.664449 0.146199 0.194 Uiso 0.448(3) 1 calc R U P D 1
C120 C 0.7360(6) 0.6510(6) 0.1878(7) 0.159(5) Uani 0.448(3) 1 d G U P D 1
H120 H 0.717088 0.660441 0.165107 0.191 Uiso 0.448(3) 1 calc R U P D 1
C121 C 0.7241(5) 0.6348(6) 0.2321(7) 0.162(5) Uani 0.448(3) 1 d G U P D 1
H121 H 0.697030 0.633167 0.239816 0.194 Uiso 0.448(3) 1 calc R U P D 1
C122 C 0.7517(6) 0.6210(6) 0.2653(6) 0.165(5) Uani 0.448(3) 1 d G U P D 1
H122 H 0.743577 0.609901 0.295618 0.198 Uiso 0.448(3) 1 calc R U P D 1
C123 C 0.7913(6) 0.6234(6) 0.2541(7) 0.167(4) Uani 0.448(3) 1 d G U P D 1
H123 H 0.810183 0.613909 0.276710 0.200 Uiso 0.448(3) 1 calc R U P D 1
C124 C 0.8032(5) 0.6396(6) 0.2097(8) 0.164(4) Uani 0.448(3) 1 d G U P D 1
H124 H 0.830242 0.641182 0.202001 0.197 Uiso 0.448(3) 1 calc R U P D 1
C220 C 0.7797(12) 0.6104(11) 0.2930(14) 0.170(7) Uiso 0.228(3) 1 d G U P E 2
H220 H 0.767122 0.596191 0.318534 0.204 Uiso 0.228(3) 1 calc R U P E 2
C221 C 0.8149(12) 0.6293(11) 0.3021(12) 0.167(8) Uiso 0.228(3) 1 d G U P E 2
H221 H 0.826464 0.627966 0.333795 0.200 Uiso 0.228(3) 1 calc R U P E 2
C222 C 0.8333(10) 0.6501(11) 0.2648(16) 0.170(7) Uiso 0.228(3) 1 d G U P E 2
H222 H 0.857376 0.662956 0.270960 0.204 Uiso 0.228(3) 1 calc R U P E 2
C223 C 0.8164(12) 0.6520(12) 0.2184(14) 0.167(6) Uiso 0.228(3) 1 d G U P E 2
H223 H 0.828947 0.666170 0.192863 0.201 Uiso 0.228(3) 1 calc R U P E 2
C224 C 0.7811(12) 0.6331(12) 0.2093(12) 0.162(5) Uiso 0.228(3) 1 d G U P E 2
H224 H 0.769604 0.634394 0.177601 0.194 Uiso 0.228(3) 1 calc R U P E 2
C219 C 0.7628(10) 0.6123(12) 0.2466(16) 0.166(6) Uiso 0.228(3) 1 d G U P E 2
H219 H 0.738691 0.599405 0.240435 0.199 Uiso 0.228(3) 1 calc R U P E 2
C319 C 0.8143(8) 0.6296(9) 0.2581(10) 0.167(6) Uiso 0.323(3) 1 d G U P F 3
H319 H 0.831887 0.620943 0.282913 0.200 Uiso 0.323(3) 1 calc R U P F 3
C320 C 0.7765(9) 0.6148(8) 0.2564(10) 0.168(6) Uiso 0.323(3) 1 d G U P F 3
H320 H 0.768234 0.596019 0.279949 0.202 Uiso 0.323(3) 1 calc R U P F 3
C321 C 0.7508(7) 0.6274(9) 0.2201(12) 0.164(5) Uiso 0.323(3) 1 d G U P F 3
H321 H 0.724973 0.617239 0.218925 0.197 Uiso 0.323(3) 1 calc R U P F 3
C322 C 0.7629(8) 0.6548(9) 0.1856(10) 0.160(6) Uiso 0.323(3) 1 d G U P F 3
H322 H 0.745365 0.663382 0.160864 0.192 Uiso 0.323(3) 1 calc R U P F 3
C323 C 0.8007(9) 0.6696(8) 0.1874(10) 0.168(7) Uiso 0.323(3) 1 d G U P F 3
H323 H 0.809019 0.688306 0.163827 0.201 Uiso 0.323(3) 1 calc R U P F 3
C324 C 0.8264(7) 0.6570(9) 0.2236(12) 0.171(7) Uiso 0.323(3) 1 d G U P F 3
H324 H 0.852281 0.667087 0.224851 0.206 Uiso 0.323(3) 1 calc R U P F 3
C125 C 0.6850(4) 0.6738(5) 0.4580(5) 0.161(5) Uani 0.55 1 d G U P G 1
H125 H 0.704531 0.667334 0.481395 0.193 Uiso 0.55 1 calc R U P G 1
C126 C 0.6595(5) 0.7046(4) 0.4671(5) 0.150(5) Uani 0.55 1 d G U P G 1
H126 H 0.661530 0.719110 0.496727 0.180 Uiso 0.55 1 calc R U P G 1
C127 C 0.6309(4) 0.7141(4) 0.4328(6) 0.141(4) Uani 0.55 1 d G U P G 1
H127 H 0.613407 0.735134 0.439042 0.170 Uiso 0.55 1 calc R U P G 1
C128 C 0.6278(4) 0.6929(5) 0.3894(5) 0.153(5) Uani 0.55 1 d G U P G 1
H128 H 0.608283 0.699382 0.366025 0.184 Uiso 0.55 1 calc R U P G 1
C129 C 0.6534(5) 0.6621(4) 0.3803(5) 0.168(5) Uani 0.55 1 d G U P G 1
H129 H 0.651283 0.647606 0.350693 0.201 Uiso 0.55 1 calc R U P G 1
C130 C 0.6819(4) 0.6526(4) 0.4146(6) 0.172(6) Uani 0.55 1 d G U P G 1
H130 H 0.699407 0.631581 0.408377 0.207 Uiso 0.55 1 calc R U P G 1
C225 C 0.6480(13) 0.6771(9) 0.4202(16) 0.147(9) Uiso 0.2 1 d G U P H 4
H225 H 0.653365 0.649934 0.417229 0.177 Uiso 0.2 1 calc R U P H 4
C226 C 0.6651(12) 0.6986(12) 0.4578(14) 0.134(11) Uiso 0.2 1 d G U P H 4
H226 H 0.682075 0.686179 0.480589 0.160 Uiso 0.2 1 calc R U P H 4
C227 C 0.6573(14) 0.7383(12) 0.4622(16) 0.147(12) Uiso 0.2 1 d G U P H 4
H227 H 0.668913 0.753048 0.487908 0.176 Uiso 0.2 1 calc R U P H 4
C228 C 0.6324(15) 0.7565(10) 0.429(2) 0.141(13) Uiso 0.2 1 d G U P H 4
H228 H 0.627043 0.783673 0.431868 0.169 Uiso 0.2 1 calc R U P H 4
C229 C 0.6153(14) 0.7350(13) 0.3913(18) 0.153(12) Uiso 0.2 1 d G U P H 4
H229 H 0.598333 0.747428 0.368507 0.183 Uiso 0.2 1 calc R U P H 4
C230 C 0.6231(14) 0.6953(13) 0.3869(14) 0.163(11) Uiso 0.2 1 d G U P H 4
H230 H 0.611493 0.680559 0.361187 0.195 Uiso 0.2 1 calc R U P H 4
C131 C 0.7964(5) 0.3614(5) 0.4458(9) 0.195(9) Uani 0.5 1 d G U P I 1
H131 H 0.771886 0.373305 0.438717 0.234 Uiso 0.5 1 calc R U P I 1
C132 C 0.8275(7) 0.3659(5) 0.4135(7) 0.184(8) Uani 0.5 1 d G U P I 1
H132 H 0.824311 0.380856 0.384312 0.221 Uiso 0.5 1 calc R U P I 1
C133 C 0.8633(5) 0.3486(6) 0.4238(7) 0.173(8) Uani 0.5 1 d G U P I 1
H133 H 0.884582 0.351635 0.401729 0.208 Uiso 0.5 1 calc R U P I 1
C134 C 0.8680(5) 0.3267(6) 0.4665(8) 0.179(8) Uani 0.5 1 d G U P I 1
H134 H 0.892431 0.314862 0.473552 0.215 Uiso 0.5 1 calc R U P I 1
C135 C 0.8368(7) 0.3222(6) 0.4988(6) 0.192(8) Uani 0.5 1 d G U P I 1
H135 H 0.840006 0.307309 0.527958 0.230 Uiso 0.5 1 calc R U P I 1
C136 C 0.8010(5) 0.3396(6) 0.4885(8) 0.201(9) Uani 0.5 1 d G U P I 1
H136 H 0.779735 0.336531 0.510541 0.241 Uiso 0.5 1 calc R U P I 1
C137 C 0.7892(8) 0.2385(6) 0.6384(16) 0.202(11) Uani 0.5 1 d . U P . .
H137 H 0.815634 0.230080 0.639856 0.242 Uiso 0.5 1 calc R U P . .
C138 C 0.7665(7) 0.2465(7) 0.6761(15) 0.209(11) Uani 0.5 1 d . U P . .
H138 H 0.778904 0.246693 0.707356 0.250 Uiso 0.5 1 calc R U P . .
C139 C 0.7669(7) 0.2446(7) 0.5955(16) 0.218(11) Uani 0.5 1 d . U P . .
H139 H 0.779084 0.240113 0.564703 0.262 Uiso 0.5 1 calc R U P . .
S1A S 0.6565(4) 0.4742(4) 0.6087(5) 0.145(4) Uani 0.3 1 d D U P J 1
O1A O 0.6743(7) 0.4557(7) 0.6511(9) 0.147(7) Uiso 0.3 1 d D U P J 1
O2A O 0.6780(8) 0.4718(8) 0.5670(9) 0.145(9) Uiso 0.3 1 d D U P J 1
O3A O 0.6139(6) 0.4693(10) 0.6037(12) 0.195(10) Uiso 0.3 1 d D U P J 1
C1A C 0.6523(8) 0.5292(6) 0.6355(10) 0.178(7) Uiso 0.3 1 d D U P J 1
F1A F 0.6306(9) 0.5506(8) 0.6056(9) 0.194(9) Uiso 0.3 1 d D U P J 1
F2A F 0.6322(8) 0.5301(7) 0.6777(8) 0.186(8) Uiso 0.3 1 d D U P J 1
F3A F 0.6870(7) 0.5403(7) 0.6465(11) 0.197(9) Uiso 0.3 1 d D U P J 1
S1H S 0.6525(7) 0.4743(6) 0.6252(9) 0.174(5) Uani 0.25 1 d D U P K 2
O1H O 0.6759(11) 0.4816(12) 0.5811(12) 0.166(11) Uiso 0.25 1 d D U P K 2
O2H O 0.6650(10) 0.4830(10) 0.6716(10) 0.178(9) Uiso 0.25 1 d D U P K 2
O3H O 0.6189(7) 0.4499(7) 0.6168(10) 0.128(7) Uiso 0.25 1 d D U P K 2
C1H C 0.6230(9) 0.5290(8) 0.6161(11) 0.193(11) Uiso 0.25 1 d D U P K 2
F1H F 0.6032(10) 0.5328(9) 0.6565(11) 0.217(11) Uiso 0.25 1 d D U P K 2
F2H F 0.6031(9) 0.5233(9) 0.5764(11) 0.206(11) Uiso 0.25 1 d D U P K 2
F3H F 0.6542(11) 0.5507(9) 0.6099(13) 0.209(11) Uiso 0.25 1 d D U P K 2
S1M S 0.6574(8) 0.5099(8) 0.6024(9) 0.185(6) Uiso 0.15 1 d D U P L 3
O2M O 0.6178(11) 0.5236(17) 0.594(2) 0.196(13) Uiso 0.15 1 d D U P L 3
O1M O 0.6837(11) 0.5376(10) 0.6174(15) 0.125(11) Uiso 0.15 1 d D U P L 3
C1M C 0.6478(11) 0.4753(10) 0.6619(11) 0.148(7) Uiso 0.15 1 d D U P L 3
O3M O 0.6701(16) 0.4849(13) 0.5646(14) 0.150(12) Uiso 0.15 1 d D U P L 3
F2M F 0.6337(12) 0.4951(11) 0.6996(12) 0.166(12) Uiso 0.15 1 d D U P L 3
F1M F 0.6823(11) 0.4611(14) 0.6746(17) 0.194(14) Uiso 0.15 1 d D U P L 3
F3M F 0.6226(13) 0.4474(11) 0.6520(17) 0.195(11) Uiso 0.15 1 d D U P L 3
S1B S 0.6980(4) 0.3984(4) 0.0128(6) 0.173(4) Uani 0.3 1 d D U P M 1
O2B O 0.6847(8) 0.4369(7) 0.0215(11) 0.179(8) Uiso 0.3 1 d D U P M 1
F2B F 0.6441(8) 0.3660(10) 0.0727(12) 0.249(12) Uiso 0.3 1 d D U P M 1
F1B F 0.6897(12) 0.3266(8) 0.0664(14) 0.300(15) Uiso 0.3 1 d D U P M 1
O1B O 0.7408(6) 0.3981(10) 0.0102(14) 0.213(10) Uiso 0.3 1 d D U P M 1
O3B O 0.6818(10) 0.3774(10) -0.0287(11) 0.225(10) Uiso 0.3 1 d D U P M 1
C1B C 0.6828(9) 0.3651(8) 0.0695(10) 0.199(9) Uiso 0.3 1 d D U P M 1
F3B F 0.6957(10) 0.3725(10) 0.1148(10) 0.263(13) Uiso 0.3 1 d D U P M 1
S1J S 0.7074(7) 0.4020(6) -0.0294(8) 0.189(6) Uiso 0.2 1 d D U P N 3
C1J C 0.6915(9) 0.3768(9) 0.0359(10) 0.184(8) Uiso 0.2 1 d D U P N 3
O3J O 0.7470(8) 0.3895(12) -0.0344(15) 0.184(13) Uiso 0.2 1 d D U P N 3
O1J O 0.6971(15) 0.4403(8) -0.0219(16) 0.178(11) Uiso 0.2 1 d D U P N 3
O2J O 0.6839(11) 0.3799(12) -0.0647(13) 0.188(14) Uiso 0.2 1 d D U P N 3
F1J F 0.6995(9) 0.3395(8) 0.0331(12) 0.171(10) Uiso 0.2 1 d D U P N 3
F2J F 0.7109(11) 0.3892(11) 0.0745(12) 0.204(10) Uiso 0.2 1 d D U P N 3
F3J F 0.6540(9) 0.3803(12) 0.0433(14) 0.197(11) Uiso 0.2 1 d D U P N 3
S1P S 0.6997(12) 0.4070(10) 0.0064(14) 0.193(6) Uani 0.1 1 d D U P O 5
C1P C 0.7234(14) 0.3743(14) -0.0497(15) 0.192(14) Uiso 0.1 1 d D U P O 5
F1P F 0.7302(19) 0.3387(13) -0.033(2) 0.20(2) Uiso 0.1 1 d D U P O 5
O3P O 0.7303(18) 0.402(2) 0.043(2) 0.173(13) Uiso 0.1 1 d D U P O 5
O2P O 0.693(3) 0.4428(14) -0.014(3) 0.177(13) Uiso 0.1 1 d D U P O 5
O1P O 0.6673(16) 0.382(2) 0.020(3) 0.189(12) Uiso 0.1 1 d D U P O 5
F2P F 0.7005(19) 0.373(2) -0.0889(18) 0.206(18) Uiso 0.1 1 d D U P O 5
F3P F 0.7573(15) 0.3871(19) -0.066(2) 0.21(2) Uiso 0.1 1 d D U P O 5
S1D S 0.3144(6) 0.6013(7) 0.7087(8) 0.191(5) Uani 0.2 1 d D U P P 1
O1D O 0.2821(11) 0.6195(15) 0.7320(16) 0.230(13) Uiso 0.2 1 d D U P P 1
O3D O 0.3227(13) 0.5608(9) 0.7187(17) 0.207(11) Uiso 0.2 1 d D U P P 1
O2D O 0.3482(10) 0.6225(12) 0.6940(16) 0.192(11) Uiso 0.2 1 d D U P P 1
C1D C 0.2883(9) 0.5942(9) 0.6398(10) 0.189(9) Uiso 0.2 1 d D U P P 1
F1D F 0.3099(11) 0.5651(9) 0.6236(12) 0.200(11) Uiso 0.2 1 d D U P P 1
F3D F 0.2502(8) 0.5899(11) 0.6481(12) 0.182(11) Uiso 0.2 1 d D U P P 1
F2D F 0.2934(9) 0.6231(8) 0.6104(11) 0.151(9) Uiso 0.2 1 d D U P P 1
S1E S 0.3140(8) 0.6025(8) 0.6726(10) 0.198(6) Uani 0.15 1 d D U P Q 3
O1E O 0.2849(13) 0.6247(15) 0.6476(18) 0.189(12) Uiso 0.15 1 d D U P Q 3
O2E O 0.3532(11) 0.6132(16) 0.6558(19) 0.208(12) Uiso 0.15 1 d D U P Q 3
O3E O 0.3101(17) 0.5631(10) 0.681(2) 0.200(11) Uiso 0.15 1 d D U P Q 3
C1E C 0.3182(12) 0.6288(12) 0.7409(12) 0.211(9) Uiso 0.15 1 d D U P Q 3
F2E F 0.3468(13) 0.6128(14) 0.7680(15) 0.204(12) Uiso 0.15 1 d D U P Q 3
F1E F 0.3280(17) 0.6663(11) 0.7370(19) 0.237(16) Uiso 0.15 1 d D U P Q 3
F3E F 0.2862(13) 0.6265(17) 0.7682(17) 0.245(16) Uiso 0.15 1 d D U P Q 3
S1K S 0.3036(11) 0.5963(10) 0.6430(14) 0.174(7) Uiso 0.1 1 d D U P R 4
O1K O 0.330(2) 0.5692(16) 0.662(3) 0.194(12) Uiso 0.1 1 d D U P R 4
C1K C 0.3129(15) 0.6451(13) 0.6872(17) 0.203(8) Uiso 0.1 1 d D U P R 4
O3K O 0.3040(17) 0.6109(15) 0.5973(14) 0.116(14) Uiso 0.1 1 d D U P R 4
O2K O 0.2631(15) 0.589(2) 0.663(3) 0.199(15) Uiso 0.1 1 d D U P R 4
F2K F 0.2811(18) 0.651(2) 0.714(3) 0.240(18) Uiso 0.1 1 d D U P R 4
F1K F 0.3429(18) 0.642(2) 0.717(2) 0.207(13) Uiso 0.1 1 d D U P R 4
F3K F 0.318(2) 0.6762(14) 0.660(2) 0.24(2) Uiso 0.1 1 d D U P R 4
S1L S 0.3286(14) 0.5862(13) 0.7443(16) 0.225(9) Uiso 0.1 1 d D U P S 2
C1L C 0.3314(15) 0.6279(14) 0.7986(17) 0.217(16) Uiso 0.1 1 d D U P S 2
F1L F 0.2972(16) 0.6323(19) 0.821(2) 0.20(2) Uiso 0.1 1 d D U P S 2
O1L O 0.2873(15) 0.582(2) 0.737(3) 0.205(14) Uiso 0.1 1 d D U P S 2
O2L O 0.351(2) 0.604(2) 0.706(2) 0.198(12) Uiso 0.1 1 d D U P S 2
O3L O 0.347(2) 0.5536(16) 0.766(3) 0.234(19) Uiso 0.1 1 d D U P S 2
F2L F 0.3562(19) 0.618(2) 0.834(2) 0.23(2) Uiso 0.1 1 d D U P S 2
F3L F 0.344(2) 0.6622(14) 0.781(2) 0.218(17) Uiso 0.1 1 d D U P S 2
S1C S 0.9283(4) 0.5135(4) -0.1039(5) 0.157(4) Uani 0.25 1 d D U P T 1
O2C O 0.9443(8) 0.5191(8) -0.0565(8) 0.131(8) Uiso 0.25 1 d D U P T 1
O1C O 0.9297(11) 0.4719(7) -0.1158(13) 0.175(10) Uiso 0.25 1 d D U P T 1
C1C C 0.9656(8) 0.5394(9) -0.1479(10) 0.170(7) Uiso 0.25 1 d D U P T 1
F1C F 1.0018(8) 0.5284(10) -0.1379(12) 0.204(11) Uiso 0.25 1 d D U P T 1
F2C F 0.9604(10) 0.5395(11) -0.1950(10) 0.231(12) Uiso 0.25 1 d D U P T 1
F3C F 0.9667(13) 0.5780(9) -0.1366(16) 0.315(17) Uiso 0.25 1 d D U P T 1
O3C O 0.8923(8) 0.5302(10) -0.1056(13) 0.188(10) Uiso 0.25 1 d D U P T 1
S1F S 0.9529(6) 0.4917(6) -0.1144(8) 0.158(5) Uani 0.15 1 d D U P U 2
O2F O 0.9457(12) 0.4927(13) -0.0636(10) 0.144(10) Uiso 0.15 1 d D U P U 2
O1F O 0.9316(11) 0.4632(9) -0.1425(14) 0.133(12) Uiso 0.15 1 d D U P U 2
F1F F 0.9285(12) 0.5493(11) -0.1788(11) 0.161(12) Uiso 0.15 1 d D U P U 2
C1F C 0.9204(10) 0.5399(8) -0.1333(12) 0.162(9) Uiso 0.15 1 d D U P U 2
O3F O 0.9908(9) 0.5002(15) -0.1309(18) 0.166(12) Uiso 0.15 1 d D U P U 2
F3F F 0.9268(13) 0.5700(10) -0.1045(15) 0.187(11) Uiso 0.15 1 d D U P U 2
F2F F 0.8827(9) 0.5313(13) -0.1287(19) 0.208(13) Uiso 0.15 1 d D U P U 2
S1I S 0.9813(9) 0.5120(11) -0.1482(13) 0.172(8) Uiso 0.1 1 d D U P V 3
O1I O 0.9997(15) 0.4852(17) -0.1140(19) 0.145(14) Uiso 0.1 1 d D U P V 3
C1I C 0.9298(11) 0.5222(13) -0.1134(16) 0.158(7) Uiso 0.1 1 d D U P V 3
O2I O 0.9720(16) 0.4937(17) -0.1925(15) 0.146(16) Uiso 0.1 1 d D U P V 3
O3I O 0.9987(18) 0.5494(14) -0.152(3) 0.199(16) Uiso 0.1 1 d D U P V 3
F1I F 0.9092(14) 0.4896(15) -0.112(2) 0.172(11) Uiso 0.1 1 d D U P V 3
F2I F 0.9360(15) 0.5337(17) -0.0678(15) 0.140(12) Uiso 0.1 1 d D U P V 3
F3I F 0.9098(15) 0.5494(16) -0.136(2) 0.184(12) Uiso 0.1 1 d D U P V 3
O1W O 0.6245(3) 0.4925(2) 0.3115(3) 0.164(3) Uani 0.875 1 d D U P W 1
H1W H 0.598224 0.496849 0.313629 0.246 Uiso 0.875 1 d DR U P W 1
H2W H 0.629351 0.475546 0.281198 0.246 Uiso 0.875 1 d DR U P W 1
N1S N 0.750000 0.750000 0.5027(10) 0.075(5) Uani 0.5 4 d S TU P . .
C1S C 0.750000 0.750000 0.4603(14) 0.087(8) Uani 0.5 4 d S TU P . .
C2S C 0.750000 0.750000 0.4096(14) 0.124(11) Uani 0.5 4 d S TU P . .
H2S1 H 0.723066 0.749556 0.397680 0.185 Uiso 0.125 1 d R U P . .
H2S2 H 0.763851 0.726896 0.397680 0.185 Uiso 0.125 1 d R U P . .
H2S3 H 0.763083 0.773547 0.397680 0.185 Uiso 0.125 1 d R U P . .
N2S N 0.750000 0.750000 0.1368(11) 0.137(7) Uani 0.75 4 d S TU P . .
C3S C 0.750000 0.750000 0.1806(15) 0.142(9) Uani 0.75 4 d S TU P . .
C4S C 0.750000 0.750000 0.2338(14) 0.180(12) Uani 0.75 4 d S TU P . .
H4S1 H 0.723064 0.750259 0.245664 0.271 Uiso 0.1875 1 d R U P . .
H4S2 H 0.763692 0.773198 0.245664 0.271 Uiso 0.1875 1 d R U P . .
H4S3 H 0.763244 0.726543 0.245664 0.271 Uiso 0.1875 1 d R U P . .
N3S N 0.750000 0.750000 0.6917(12) 0.123(9) Uiso 0.5 4 d DS U P . .
C5S C 0.750000 0.750000 0.7340(13) 0.171(13) Uiso 0.5 4 d DS U P . .
C6S C 0.750000 0.750000 0.7879(13) 0.210(18) Uiso 0.5 4 d DS U P . .
H6S1 H 0.741724 0.775635 0.799855 0.315 Uiso 0.125 1 d R U P . .
H6S2 H 0.776338 0.744350 0.799855 0.315 Uiso 0.125 1 d R U P . .
H6S3 H 0.731938 0.730016 0.799855 0.315 Uiso 0.125 1 d R U P . .
O2W O 0.750000 0.750000 -0.077(3) 0.21(3) Uiso 0.25 4 d S . P . .
O3W O 0.5943(10) 0.4784(9) 0.2126(11) 0.147(9) Uiso 0.25 1 d . U P X 1
N4S N 0.6837(7) 0.6199(7) 0.3266(8) 0.086(6) Uiso 0.25 1 d D U P W 2
C8S C 0.7203(13) 0.6867(10) 0.3260(17) 0.156(15) Uiso 0.25 1 d D U P W 2
H8S1 H 0.726824 0.693027 0.291834 0.234 Uiso 0.25 1 calc R U P W 2
H8S2 H 0.744430 0.683866 0.345081 0.234 Uiso 0.25 1 calc R U P W 2
H8S3 H 0.704453 0.707821 0.340012 0.234 Uiso 0.25 1 calc R U P W 2
C7S C 0.6984(11) 0.6504(9) 0.3276(14) 0.130(12) Uiso 0.25 1 d D U P W 2
N5S N 0.6066(7) 0.5476(6) 0.0426(8) 0.166(7) Uiso 0.5 1 d D U P Y 1
C9S C 0.6387(9) 0.5407(12) 0.0271(15) 0.250(13) Uiso 0.5 1 d D U P Y 1
C10S C 0.6751(8) 0.5378(11) -0.0009(14) 0.250(14) Uiso 0.5 1 d D U P Y 1
H10A H 0.693054 0.559358 0.005969 0.374 Uiso 0.5 1 d R U P Y 1
H10B H 0.675224 0.532280 -0.035988 0.374 Uiso 0.5 1 d R U P Y 1
H10C H 0.683461 0.514558 0.016995 0.374 Uiso 0.5 1 d R U P Y 1
N5A N 0.7055(10) 0.5451(10) -0.0838(13) 0.064(9) Uiso 0.125 1 d D U P Z 2
C9A C 0.679(2) 0.559(3) -0.062(3) 0.19(2) Uiso 0.125 1 d D U P Z 2
C10A C 0.6432(15) 0.5831(19) -0.058(3) 0.12(2) Uiso 0.125 1 d D U P Z 2
H10D H 0.654631 0.609325 -0.058358 0.183 Uiso 0.125 1 d R U P Z 2
H10E H 0.621081 0.582369 -0.035808 0.183 Uiso 0.125 1 d R U P Z 2
H10F H 0.634207 0.576701 -0.091348 0.183 Uiso 0.125 1 d R U P Z 2
C9B C 0.6167(11) 0.5157(13) 0.0669(19) 0.155(14) Uiso 0.25 1 d D U P A 3
C10B C 0.6521(12) 0.4914(14) 0.063(2) 0.178(18) Uiso 0.25 1 d D U P A 3
H10G H 0.668439 0.501324 0.035642 0.267 Uiso 0.25 1 calc R U P A 3
H10H H 0.644675 0.464322 0.055694 0.267 Uiso 0.25 1 calc R U P A 3
H10I H 0.666897 0.492542 0.093366 0.267 Uiso 0.25 1 calc R U P A 3
N5B N 0.5854(10) 0.5279(10) 0.0685(13) 0.136(10) Uiso 0.25 1 d D U P A 3
C11S C 0.6104(17) 0.4676(18) 0.1721(15) 0.094(14) Uiso 0.125 1 d D U P B 2
N6S N 0.6152(15) 0.4645(13) 0.2138(14) 0.079(11) Uiso 0.125 1 d D U P B 2
C12S C 0.612(2) 0.465(2) 0.1183(15) 0.112(19) Uiso 0.125 1 d D U P B 2
H12A H 0.602355 0.438919 0.108108 0.168 Uiso 0.125 1 calc R U P B 2
H12B H 0.638357 0.468771 0.106816 0.168 Uiso 0.125 1 calc R U P B 2
H12C H 0.594508 0.484926 0.104120 0.168 Uiso 0.125 1 calc R U P B 2
N6A N 0.6357(10) 0.4562(10) 0.2764(12) 0.056(8) Uiso 0.125 1 d D U P C 4
C11A C 0.624(2) 0.450(2) 0.2363(18) 0.124(17) Uiso 0.125 1 d D U P C 4
C12A C 0.624(3) 0.427(2) 0.1906(18) 0.15(2) Uiso 0.125 1 d D U P C 4
H12D H 0.639222 0.448676 0.178310 0.219 Uiso 0.125 1 d R U P C 4
H12E H 0.596074 0.432866 0.188376 0.219 Uiso 0.125 1 d R U P C 4
H12F H 0.629517 0.403400 0.171130 0.219 Uiso 0.125 1 d R U P C 4
N7S N 0.6426(14) 0.7523(13) 0.4494(15) 0.153(10) Uiso 0.25 1 d D U P D 3
C14S C 0.6159(16) 0.7308(16) 0.3639(16) 0.175(14) Uiso 0.25 1 d D U P D 3
H14A H 0.588277 0.736407 0.357503 0.262 Uiso 0.25 1 calc R U P D 3
H14B H 0.620530 0.702656 0.361259 0.262 Uiso 0.25 1 calc R U P D 3
H14C H 0.632125 0.744646 0.339828 0.262 Uiso 0.25 1 calc R U P D 3
C13S C 0.6261(16) 0.7441(17) 0.4136(16) 0.144(7) Uiso 0.25 1 d D U P D 3
C17S C 0.119(3) 0.559(3) 0.632(3) 0.153(11) Uiso 0.125 1 d D U P E 2
C18S C 0.154(2) 0.571(3) 0.658(4) 0.160(13) Uiso 0.125 1 d D U P E 2
H18A H 0.141203 0.593078 0.675495 0.239 Uiso 0.125 1 d R U P E 2
H18B H 0.170424 0.581420 0.632408 0.239 Uiso 0.125 1 d R U P E 2
H18C H 0.169578 0.556364 0.681617 0.239 Uiso 0.125 1 d R U P E 2
N9S N 0.0914(19) 0.5559(19) 0.607(2) 0.136(12) Uiso 0.125 1 d D U P E 2
C18A C 0.0829(13) 0.5623(14) 0.7087(15) 0.162(13) Uiso 0.25 1 d D U P F 4
H18D H 0.055105 0.561505 0.700346 0.243 Uiso 0.25 1 calc R U P F 4
H18E H 0.089162 0.540679 0.731001 0.243 Uiso 0.25 1 calc R U P F 4
H18F H 0.088950 0.587207 0.724921 0.243 Uiso 0.25 1 calc R U P F 4
C17A C 0.1065(12) 0.5587(16) 0.6635(15) 0.160(9) Uiso 0.25 1 d D U P F 4
N9A N 0.1359(12) 0.5570(13) 0.6410(15) 0.156(10) Uiso 0.25 1 d D U P F 4
O4W O 0.354(2) 0.704(2) 0.767(3) 0.20(3) Uiso 0.125 1 d . U P G 6
N10S N 0.869(2) 0.303(2) 0.509(3) 0.139(18) Uiso 0.125 1 d D U P H 2
C19S C 0.863(3) 0.326(4) 0.478(5) 0.181(14) Uiso 0.125 1 d D U P H 2
C20S C 0.846(3) 0.350(4) 0.438(4) 0.17(2) Uiso 0.125 1 d D U P H 2
H20A H 0.864185 0.371386 0.430888 0.259 Uiso 0.125 1 calc R U P H 2
H20B H 0.842974 0.333465 0.409101 0.259 Uiso 0.125 1 calc R U P H 2
H20C H 0.820946 0.360318 0.448492 0.259 Uiso 0.125 1 calc R U P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.059(10) 4_565 ?
Ni1 N9 2.062(9) . ?
Ni1 N5 2.084(7) . ?
Ni1 N4 2.084(9) 4_565 ?
Ni1 N6 2.094(9) . ?
Ni1 N10 2.101(9) . ?
Ni2 N11 2.078(8) . ?
Ni2 N8 2.091(7) 3_655 ?
Ni2 N1 2.092(7) . ?
Ni2 N7 2.093(8) 3_655 ?
Ni2 N2 2.102(7) . ?
Ni2 N12 2.107(6) . ?
Zn1 N13 2.029(6) . ?
Zn1 N14 2.041(7) . ?
Zn1 N16 2.054(6) . ?
Zn1 N15 2.065(6) . ?
Zn1 O1W 2.311(9) . ?
Zn1 N4S 2.51(2) . ?
Zn2 N18 2.047(5) . ?
Zn2 N18 2.048(5) 2_665 ?
Zn2 N18 2.048(5) 3_655 ?
Zn2 N18 2.048(5) 4_565 ?
Zn3 N17 2.048(8) . ?
Zn3 N17 2.049(8) 3_655 ?
Zn3 N17 2.049(8) 4_565 ?
Zn3 N17 2.049(8) 2_665 ?
Zn3 N2S 2.35(3) . ?
N1 C1 1.334(11) . ?
N1 C5 1.361(12) . ?
N2 C6 1.266(10) . ?
N2 C7 1.438(9) . ?
N3 C13 1.312(14) . ?
N3 C17 1.341(15) . ?
N4 C18 1.284(12) . ?
N4 C19 1.437(12) . ?
N5 C25 1.342(4) . ?
N5 C29 1.346(4) . ?
N6 C30 1.234(13) . ?
N6 C31 1.458(11) . ?
N7 C37 1.335(13) . ?
N7 C41 1.344(13) . ?
N8 C42 1.283(10) . ?
N8 C43 1.436(10) . ?
N9 C53 1.330(14) . ?
N9 C49 1.366(15) . ?
N10 C54 1.252(12) . ?
N10 C55 1.422(12) . ?
N11 C65 1.320(12) . ?
N11 C61 1.328(11) . ?
N12 C66 1.245(10) . ?
N12 C67 1.460(9) . ?
N13 C77 1.376(10) . ?
N13 C74 1.388(10) . ?
N14 C79 1.371(11) . ?
N14 C82 1.394(10) . ?
N15 C84 1.360(9) . ?
N15 C87 1.366(10) . ?
N16 C89 1.358(9) . ?
N16 C92 1.370(9) . ?
N17 C97 1.369(12) . ?
N17 C94 1.387(12) . ?
N18 C102 1.376(8) . ?
N18 C99 1.379(8) . ?
C1 C2 1.412(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(12) . ?
C6 H6 0.9500 . ?
C7 C12 1.359(10) . ?
C7 C8 1.377(10) . ?
C8 C9 1.386(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(10) . ?
C10 C73 1.508(11) . ?
C11 C12 1.379(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.314(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.43(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(13) . ?
C19 C24 1.409(13) . ?
C20 C21 1.378(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(12) . ?
C22 C78 1.463(12) . ?
C23 C24 1.377(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.476(12) . ?
C30 H30 0.9500 . ?
C31 C36 1.365(12) . ?
C31 C32 1.367(12) . ?
C32 C33 1.377(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(11) . ?
C34 C83 1.517(11) . ?
C35 C36 1.394(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.364(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.284(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.290(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.493(14) . ?
C42 H42 0.9500 . ?
C43 C48 1.380(11) . ?
C43 C44 1.388(10) . ?
C44 C45 1.372(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(10) . ?
C46 C88 1.507(11) . ?
C47 C48 1.366(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.376(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.356(18) . ?
C50 H50 0.9500 . ?
C51 C52 1.325(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.399(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.469(15) . ?
C54 H54 0.9500 . ?
C55 C59 1.372(13) . ?
C55 C56 1.421(14) . ?
C56 C57 1.396(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.403(13) . ?
C57 H57 0.9500 . ?
C58 C60 1.394(13) . ?
C58 C93 1.503(13) . ?
C59 C60 1.383(13) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.364(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.360(18) . ?
C62 F3K 1.82(6) 3_655 ?
C62 H62 0.9500 . ?
C63 C64 1.414(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.487(12) . ?
C66 H66 0.9500 . ?
C67 C72 1.364(10) . ?
C67 C68 1.369(10) . ?
C68 C69 1.394(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.404(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(10) . ?
C70 C98 1.508(9) . ?
C71 C72 1.387(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.375(11) . ?
C73 C92 1.413(10) . ?
C74 C75 1.420(12) . ?
C75 C76 1.339(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.447(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.418(12) . ?
C78 C79 1.406(12) . ?
C79 C80 1.411(12) . ?
C80 C81 1.342(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.424(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.402(11) . ?
C83 C84 1.385(11) . ?
C84 C85 1.430(11) . ?
C85 C86 1.338(11) . ?
C85 H85 0.9500 . ?
C86 C87 1.465(10) . ?
C86 H86 0.9500 . ?
C87 C88 1.391(11) . ?
C88 C89 1.420(10) . ?
C89 C90 1.445(11) . ?
C90 C91 1.356(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.426(10) . ?
C91 H91 0.9500 . ?
C93 C94 1.390(14) . ?
C93 C97 1.409(13) 3_655 ?
C94 C95 1.431(14) . ?
C95 C96 1.318(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.456(14) . ?
C96 H96 0.9500 . ?
C98 C102 1.389(10) 3_655 ?
C98 C99 1.397(9) . ?
C99 C100 1.434(9) . ?
C100 C101 1.331(10) . ?
C100 H100 0.9500 . ?
C101 C102 1.444(9) . ?
C101 H101 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 C211 1.3900 . ?
C210 H210 0.9500 . ?
C211 C212 1.3900 . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 H120 0.9500 . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C220 C221 1.3900 . ?
C220 C219 1.3900 . ?
C220 H220 0.9500 . ?
C221 C222 1.3900 . ?
C221 H221 0.9500 . ?
C222 C223 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C219 1.3900 . ?
C224 H224 0.9500 . ?
C219 H219 0.9500 . ?
C319 C320 1.3900 . ?
C319 C324 1.3900 . ?
C319 H319 0.9500 . ?
C320 C321 1.3900 . ?
C320 H320 0.9500 . ?
C321 C322 1.3900 . ?
C321 H321 0.9500 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 H324 0.9500 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C225 C226 1.3900 . ?
C225 C230 1.3900 . ?
C225 H225 0.9500 . ?
C226 C227 1.3900 . ?
C226 H226 0.9500 . ?
C227 C228 1.3900 . ?
C227 H227 0.9500 . ?
C228 C229 1.3900 . ?
C228 H228 0.9500 . ?
C229 C230 1.3900 . ?
C229 H229 0.9500 . ?
C230 H230 0.9500 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C138 1.31(4) . ?
C137 C139 1.41(5) . ?
C137 H137 0.9500 . ?
C138 C138 1.15(5) 2_655 ?
C138 H138 0.9500 . ?
C139 C139 1.21(5) 2_655 ?
C139 H139 0.9500 . ?
S1A O2A 1.35(2) . ?
S1A O1A 1.45(2) . ?
S1A O3A 1.47(2) . ?
S1A C1A 2.02(2) . ?
C1A F3A 1.283(18) . ?
C1A F1A 1.322(18) . ?
C1A F2A 1.338(18) . ?
S1H O2H 1.37(2) . ?
S1H O3H 1.44(2) . ?
S1H O1H 1.47(2) . ?
S1H C1H 2.14(2) . ?
C1H F2H 1.292(19) . ?
C1H F1H 1.297(19) . ?
C1H F3H 1.312(19) . ?
S1M O1M 1.37(2) . ?
S1M O3M 1.40(3) . ?
S1M O2M 1.45(3) . ?
S1M C1M 2.03(2) . ?
C1M F3M 1.314(19) . ?
C1M F1M 1.32(2) . ?
C1M F2M 1.323(19) . ?
S1B O2B 1.41(2) . ?
S1B O3B 1.45(2) . ?
S1B O1B 1.47(2) . ?
S1B C1B 1.99(2) . ?
F2B C1B 1.329(19) . ?
F1B C1B 1.341(19) . ?
C1B F3B 1.333(19) . ?
S1J O1J 1.37(2) . ?
S1J O3J 1.43(2) . ?
S1J O2J 1.46(2) . ?
S1J C1J 2.05(2) . ?
C1J F3J 1.305(19) . ?
C1J F1J 1.308(19) . ?
C1J F2J 1.313(19) . ?
S1P O2P 1.36(3) . ?
S1P O1P 1.45(3) . ?
S1P O3P 1.46(3) . ?
S1P C1P 2.06(3) . ?
C1P F3P 1.31(2) . ?
C1P F1P 1.32(2) . ?
C1P F2P 1.32(2) . ?
S1D O2D 1.42(2) . ?
S1D O1D 1.42(2) . ?
S1D O3D 1.44(2) . ?
S1D C1D 2.09(2) . ?
C1D F2D 1.283(19) . ?
C1D F1D 1.314(19) . ?
C1D F3D 1.333(19) . ?
S1E O3E 1.38(2) . ?
S1E O1E 1.43(2) . ?
S1E O2E 1.46(3) . ?
S1E C1E 2.07(2) . ?
C1E F3E 1.32(2) . ?
C1E F1E 1.33(2) . ?
C1E F2E 1.34(2) . ?
S1K O3K 1.34(3) . ?
S1K O1K 1.39(3) . ?
S1K O2K 1.51(3) . ?
S1K C1K 2.08(3) . ?
C1K F1K 1.31(2) . ?
C1K F3K 1.32(2) . ?
C1K F2K 1.33(2) . ?
S1L O3L 1.42(3) . ?
S1L O1L 1.43(3) . ?
S1L O2L 1.43(3) . ?
S1L C1L 2.06(3) . ?
C1L F2L 1.32(2) . ?
C1L F1L 1.32(2) . ?
C1L F3L 1.33(2) . ?
O3L N6S 1.52(8) 5_666 ?
S1C O3C 1.36(2) . ?
S1C O2C 1.42(2) . ?
S1C O1C 1.46(2) . ?
S1C C1C 1.96(2) . ?
C1C F2C 1.294(18) . ?
C1C F1C 1.324(19) . ?
C1C F3C 1.354(19) . ?
S1F O3F 1.40(2) . ?
S1F O2F 1.40(2) . ?
S1F O1F 1.44(2) . ?
S1F C1F 2.05(2) . ?
F1F C1F 1.308(19) . ?
C1F F3F 1.312(19) . ?
C1F F2F 1.33(2) . ?
S1I O2I 1.40(3) . ?
S1I O3I 1.41(3) . ?
S1I O1I 1.45(3) . ?
S1I C1I 2.03(2) . ?
C1I F3I 1.31(2) . ?
C1I F2I 1.32(2) . ?
C1I F1I 1.32(2) . ?
O1W H1W 0.9120 . ?
O1W H2W 1.0211 . ?
N1S C1S 1.15(4) . ?
C1S C2S 1.38(5) . ?
C2S H2S1 0.9769 . ?
C2S H2S2 0.9769 . ?
C2S H2S3 0.9769 . ?
C2S H2S1 0.9768 2_665 ?
C2S H2S1 0.9768 3_655 ?
C2S H2S1 0.9768 4_565 ?
C2S H2S2 0.9769 2_665 ?
C2S H2S2 0.9769 3_655 ?
C2S H2S2 0.9769 4_565 ?
C2S H2S3 0.9768 2_665 ?
C2S H2S3 0.9768 3_655 ?
C2S H2S3 0.9768 4_565 ?
N2S C3S 1.19(3) . ?
C3S C4S 1.45(4) . ?
C4S H4S1 0.9769 . ?
C4S H4S2 0.9769 . ?
C4S H4S3 0.9769 . ?
C4S H4S1 0.9770 2_665 ?
C4S H4S1 0.9770 3_655 ?
C4S H4S1 0.9770 4_565 ?
C4S H4S2 0.9770 2_665 ?
C4S H4S2 0.9770 3_655 ?
C4S H4S2 0.9770 4_565 ?
C4S H4S3 0.9770 2_665 ?
C4S H4S3 0.9770 3_655 ?
C4S H4S3 0.9770 4_565 ?
N3S C5S 1.151(17) . ?
C5S C6S 1.469(17) . ?
C6S H6S1 0.9769 . ?
C6S H6S2 0.9768 . ?
C6S H6S3 0.9768 . ?
C6S H6S1 0.9769 2_665 ?
C6S H6S1 0.9769 3_655 ?
C6S H6S1 0.9769 4_565 ?
C6S H6S2 0.9768 2_665 ?
C6S H6S2 0.9768 3_655 ?
C6S H6S2 0.9768 4_565 ?
C6S H6S3 0.9767 2_665 ?
C6S H6S3 0.9767 3_655 ?
C6S H6S3 0.9767 4_565 ?
N4S C7S 1.160(16) . ?
C8S C7S 1.452(17) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N5S C9S 1.202(17) . ?
C9S C10S 1.464(17) . ?
C10S H10A 0.9773 . ?
C10S H10B 0.9726 . ?
C10S H10C 0.9761 . ?
N5A C9A 1.19(2) . ?
C9A C10A 1.48(2) . ?
C10A H10D 0.9776 . ?
C10A H10E 0.9754 . ?
C10A H10F 0.9732 . ?
C9B N5B 1.150(17) . ?
C9B C10B 1.475(17) . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C11S N6S 1.151(18) . ?
C11S C12S 1.468(18) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N6A C11A 1.18(2) . ?
C11A C12A 1.48(2) . ?
C12A H12D 0.9768 . ?
C12A H12E 0.9774 . ?
C12A H12F 0.9760 . ?
N7S C13S 1.162(18) . ?
C14S C13S 1.467(18) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C17S N9S 1.155(19) . ?
C17S C18S 1.464(19) . ?
C18S H18A 0.9764 . ?
C18S H18B 0.9748 . ?
C18S H18C 0.9753 . ?
C18A C17A 1.478(19) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C17A N9A 1.178(18) . ?
N10S C19S 1.162(19) . ?
C19S C20S 1.46(2) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N9 96.5(4) 4_565 . ?
N3 Ni1 N5 95.3(4) 4_565 . ?
N9 Ni1 N5 95.9(4) . . ?
N3 Ni1 N4 79.5(4) 4_565 4_565 ?
N9 Ni1 N4 172.1(4) . 4_565 ?
N5 Ni1 N4 91.3(3) . 4_565 ?
N3 Ni1 N6 171.9(4) 4_565 . ?
N9 Ni1 N6 89.0(4) . . ?
N5 Ni1 N6 78.2(3) . . ?
N4 Ni1 N6 95.7(3) 4_565 . ?
N3 Ni1 N10 92.2(4) 4_565 . ?
N9 Ni1 N10 78.6(4) . . ?
N5 Ni1 N10 171.1(4) . . ?
N4 Ni1 N10 94.6(3) 4_565 . ?
N6 Ni1 N10 94.7(3) . . ?
N11 Ni2 N8 169.6(3) . 3_655 ?
N11 Ni2 N1 97.4(3) . . ?
N8 Ni2 N1 90.5(3) 3_655 . ?
N11 Ni2 N7 94.1(4) . 3_655 ?
N8 Ni2 N7 78.5(3) 3_655 3_655 ?
N1 Ni2 N7 94.9(3) . 3_655 ?
N11 Ni2 N2 92.4(3) . . ?
N8 Ni2 N2 95.7(3) 3_655 . ?
N1 Ni2 N2 78.9(3) . . ?
N7 Ni2 N2 171.6(3) 3_655 . ?
N11 Ni2 N12 78.7(3) . . ?
N8 Ni2 N12 94.3(2) 3_655 . ?
N1 Ni2 N12 172.2(3) . . ?
N7 Ni2 N12 92.0(3) 3_655 . ?
N2 Ni2 N12 94.5(2) . . ?
N13 Zn1 N14 90.3(3) . . ?
N13 Zn1 N16 89.6(3) . . ?
N14 Zn1 N16 171.9(2) . . ?
N13 Zn1 N15 172.5(2) . . ?
N14 Zn1 N15 89.9(3) . . ?
N16 Zn1 N15 89.2(3) . . ?
N13 Zn1 O1W 91.3(3) . . ?
N14 Zn1 O1W 89.4(3) . . ?
N16 Zn1 O1W 98.7(3) . . ?
N15 Zn1 O1W 96.2(3) . . ?
N13 Zn1 N4S 86.3(5) . . ?
N14 Zn1 N4S 88.2(5) . . ?
N16 Zn1 N4S 83.8(5) . . ?
N15 Zn1 N4S 86.2(5) . . ?
N18 Zn2 N18 177.4(4) . 2_665 ?
N18 Zn2 N18 89.970(10) . 3_655 ?
N18 Zn2 N18 89.971(11) 2_665 3_655 ?
N18 Zn2 N18 89.973(11) . 4_565 ?
N18 Zn2 N18 89.971(10) 2_665 4_565 ?
N18 Zn2 N18 177.4(4) 3_655 4_565 ?
N17 Zn3 N17 89.90(2) . 3_655 ?
N17 Zn3 N17 89.90(2) . 4_565 ?
N17 Zn3 N17 175.3(5) 3_655 4_565 ?
N17 Zn3 N17 175.3(5) . 2_665 ?
N17 Zn3 N17 89.90(2) 3_655 2_665 ?
N17 Zn3 N17 89.90(2) 4_565 2_665 ?
N17 Zn3 N2S 92.4(2) . . ?
N17 Zn3 N2S 92.4(2) 3_655 . ?
N17 Zn3 N2S 92.4(2) 4_565 . ?
N17 Zn3 N2S 92.4(2) 2_665 . ?
C1 N1 C5 118.2(9) . . ?
C1 N1 Ni2 129.5(8) . . ?
C5 N1 Ni2 112.1(6) . . ?
C6 N2 C7 117.4(8) . . ?
C6 N2 Ni2 113.3(6) . . ?
C7 N2 Ni2 128.9(5) . . ?
C13 N3 C17 117.7(12) . . ?
C13 N3 Ni1 129.4(11) . 3_655 ?
C17 N3 Ni1 112.7(8) . 3_655 ?
C18 N4 C19 118.2(9) . . ?
C18 N4 Ni1 114.3(8) . 3_655 ?
C19 N4 Ni1 127.4(7) . 3_655 ?
C25 N5 C29 117.6(4) . . ?
C25 N5 Ni1 128.6(5) . . ?
C29 N5 Ni1 113.6(5) . . ?
C30 N6 C31 115.7(10) . . ?
C30 N6 Ni1 114.7(8) . . ?
C31 N6 Ni1 129.5(7) . . ?
C37 N7 C41 116.4(10) . . ?
C37 N7 Ni2 129.1(9) . 4_565 ?
C41 N7 Ni2 114.4(7) . 4_565 ?
C42 N8 C43 118.0(8) . . ?
C42 N8 Ni2 114.6(7) . 4_565 ?
C43 N8 Ni2 127.3(5) . 4_565 ?
C53 N9 C49 118.4(11) . . ?
C53 N9 Ni1 113.9(8) . . ?
C49 N9 Ni1 127.3(9) . . ?
C54 N10 C55 117.4(10) . . ?
C54 N10 Ni1 113.2(8) . . ?
C55 N10 Ni1 128.8(7) . . ?
C65 N11 C61 118.4(9) . . ?
C65 N11 Ni2 113.2(6) . . ?
C61 N11 Ni2 128.3(8) . . ?
C66 N12 C67 116.9(7) . . ?
C66 N12 Ni2 114.1(5) . . ?
C67 N12 Ni2 129.0(5) . . ?
C77 N13 C74 106.5(7) . . ?
C77 N13 Zn1 125.6(5) . . ?
C74 N13 Zn1 127.3(6) . . ?
C79 N14 C82 106.3(7) . . ?
C79 N14 Zn1 127.3(6) . . ?
C82 N14 Zn1 125.8(6) . . ?
C84 N15 C87 107.4(7) . . ?
C84 N15 Zn1 126.4(6) . . ?
C87 N15 Zn1 126.0(5) . . ?
C89 N16 C92 105.9(6) . . ?
C89 N16 Zn1 127.6(5) . . ?
C92 N16 Zn1 126.5(5) . . ?
C97 N17 C94 106.7(9) . . ?
C97 N17 Zn3 127.4(7) . . ?
C94 N17 Zn3 126.0(7) . . ?
C102 N18 C99 107.1(5) . . ?
C102 N18 Zn2 126.0(4) . . ?
C99 N18 Zn2 126.8(4) . . ?
N1 C1 C2 121.8(11) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.2(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.7(11) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.4(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 121.6(9) . . ?
N1 C5 C6 115.7(8) . . ?
C4 C5 C6 122.7(11) . . ?
N2 C6 C5 119.7(10) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C7 C8 120.7(7) . . ?
C12 C7 N2 119.6(7) . . ?
C8 C7 N2 119.7(7) . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 C73 121.2(7) . . ?
C9 C10 C73 120.6(7) . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C7 C12 C11 120.8(8) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N3 C13 C14 125.2(16) . . ?
N3 C13 H13 117.4 . . ?
C14 C13 H13 117.4 . . ?
C13 C14 C15 118.6(17) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 119.6(16) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 114.7(16) . . ?
C17 C16 H16 122.7 . . ?
C15 C16 H16 122.7 . . ?
N3 C17 C16 124.0(13) . . ?
N3 C17 C18 116.8(11) . . ?
C16 C17 C18 119.1(15) . . ?
N4 C18 C17 116.5(12) . . ?
N4 C18 H18 121.8 . . ?
C17 C18 H18 121.8 . . ?
C20 C19 C24 119.3(10) . . ?
C20 C19 N4 120.1(10) . . ?
C24 C19 N4 120.4(9) . . ?
C19 C20 C21 120.6(10) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 121.0(9) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 117.3(9) . . ?
C23 C22 C78 121.4(9) . . ?
C21 C22 C78 121.3(9) . . ?
C22 C23 C24 122.7(10) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.0(10) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
N5 C25 C26 123.3(4) . . ?
N5 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N5 C29 C28 122.4(4) . . ?
N5 C29 C30 114.1(8) . . ?
C28 C29 C30 123.3(9) . . ?
N6 C30 C29 119.2(11) . . ?
N6 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C36 C31 C32 121.7(8) . . ?
C36 C31 N6 117.7(9) . . ?
C32 C31 N6 120.6(8) . . ?
C31 C32 C33 119.9(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(8) . . ?
C33 C34 C83 120.7(8) . . ?
C35 C34 C83 119.9(7) . . ?
C36 C35 C34 119.9(8) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C31 C36 C35 119.0(9) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N7 C37 C38 123.0(15) . . ?
N7 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C39 C38 C37 119.9(17) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 116.8(17) . . ?
C38 C39 H39 121.6 . . ?
C40 C39 H39 121.6 . . ?
C41 C40 C39 123.8(16) . . ?
C41 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C40 C41 N7 120.0(12) . . ?
C40 C41 C42 125.5(13) . . ?
N7 C41 C42 114.1(9) . . ?
N8 C42 C41 118.1(10) . . ?
N8 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C48 C43 C44 119.4(8) . . ?
C48 C43 N8 120.0(7) . . ?
C44 C43 N8 120.5(7) . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 118.7(8) . . ?
C45 C46 C88 121.6(7) . . ?
C47 C46 C88 119.6(7) . . ?
C48 C47 C46 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.8(7) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
N9 C49 C50 120.6(14) . . ?
N9 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.1(14) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 121.3(15) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 118.6(14) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
N9 C53 C52 121.7(12) . . ?
N9 C53 C54 114.7(11) . . ?
C52 C53 C54 123.6(12) . . ?
N10 C54 C53 119.1(11) . . ?
N10 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C59 C55 C56 119.1(10) . . ?
C59 C55 N10 120.7(10) . . ?
C56 C55 N10 120.0(9) . . ?
C57 C56 C55 120.6(10) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 119.8(10) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C60 C58 C57 118.0(10) . . ?
C60 C58 C93 121.4(9) . . ?
C57 C58 C93 120.5(10) . . ?
C55 C59 C60 119.8(10) . . ?
C55 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C58 122.6(10) . . ?
C59 C60 H60 118.7 . . ?
C58 C60 H60 118.7 . . ?
N11 C61 C62 122.0(12) . . ?
N11 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 120.5(11) . . ?
C63 C62 F3K 128(2) . 3_655 ?
C61 C62 F3K 92(3) . 3_655 ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
F3K C62 H62 49.3 3_655 . ?
C62 C63 C64 118.6(12) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 116.3(12) . . ?
C65 C64 H64 121.8 . . ?
C63 C64 H64 121.8 . . ?
N11 C65 C64 124.1(9) . . ?
N11 C65 C66 116.1(8) . . ?
C64 C65 C66 119.8(10) . . ?
N12 C66 C65 118.0(8) . . ?
N12 C66 H66 121.0 . . ?
C65 C66 H66 121.0 . . ?
C72 C67 C68 120.6(7) . . ?
C72 C67 N12 121.2(7) . . ?
C68 C67 N12 118.2(7) . . ?
C67 C68 C69 120.0(7) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.3(7) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 117.8(7) . . ?
C71 C70 C98 121.5(7) . . ?
C69 C70 C98 120.6(7) . . ?
C70 C71 C72 121.6(7) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C71 119.8(7) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C92 126.3(7) . . ?
C74 C73 C10 117.5(7) . . ?
C92 C73 C10 116.2(7) . . ?
C73 C74 N13 124.7(7) . . ?
C73 C74 C75 125.9(8) . . ?
N13 C74 C75 109.2(8) . . ?
C76 C75 C74 108.1(8) . . ?
C76 C75 H75 126.0 . . ?
C74 C75 H75 126.0 . . ?
C75 C76 C77 107.5(8) . . ?
C75 C76 H76 126.2 . . ?
C77 C76 H76 126.2 . . ?
N13 C77 C78 126.2(8) . . ?
N13 C77 C76 108.6(8) . . ?
C78 C77 C76 125.2(8) . . ?
C79 C78 C77 125.1(8) . . ?
C79 C78 C22 117.0(8) . . ?
C77 C78 C22 117.9(8) . . ?
N14 C79 C78 124.5(8) . . ?
N14 C79 C80 109.6(8) . . ?
C78 C79 C80 125.8(9) . . ?
C81 C80 C79 107.9(9) . . ?
C81 C80 H80 126.0 . . ?
C79 C80 H80 126.0 . . ?
C80 C81 C82 107.9(8) . . ?
C80 C81 H81 126.1 . . ?
C82 C81 H81 126.1 . . ?
N14 C82 C83 125.1(8) . . ?
N14 C82 C81 108.3(8) . . ?
C83 C82 C81 126.6(8) . . ?
C84 C83 C82 126.4(8) . . ?
C84 C83 C34 117.9(8) . . ?
C82 C83 C34 115.7(8) . . ?
N15 C84 C83 125.7(8) . . ?
N15 C84 C85 109.5(8) . . ?
C83 C84 C85 124.7(8) . . ?
C86 C85 C84 108.1(7) . . ?
C86 C85 H85 125.9 . . ?
C84 C85 H85 125.9 . . ?
C85 C86 C87 106.4(8) . . ?
C85 C86 H86 126.8 . . ?
C87 C86 H86 126.8 . . ?
N15 C87 C88 126.6(7) . . ?
N15 C87 C86 108.7(7) . . ?
C88 C87 C86 124.7(8) . . ?
C87 C88 C89 125.0(8) . . ?
C87 C88 C46 118.5(7) . . ?
C89 C88 C46 116.5(7) . . ?
N16 C89 C88 125.0(7) . . ?
N16 C89 C90 110.8(7) . . ?
C88 C89 C90 124.1(7) . . ?
C91 C90 C89 105.6(7) . . ?
C91 C90 H90 127.2 . . ?
C89 C90 H90 127.2 . . ?
C90 C91 C92 107.7(7) . . ?
C90 C91 H91 126.2 . . ?
C92 C91 H91 126.2 . . ?
N16 C92 C73 125.0(7) . . ?
N16 C92 C91 110.1(7) . . ?
C73 C92 C91 124.9(7) . . ?
C94 C93 C97 126.1(10) . 3_655 ?
C94 C93 C58 117.4(9) . . ?
C97 C93 C58 116.5(9) 3_655 . ?
N17 C94 C93 125.9(10) . . ?
N17 C94 C95 108.2(9) . . ?
C93 C94 C95 125.9(10) . . ?
C96 C95 C94 109.3(10) . . ?
C96 C95 H95 125.3 . . ?
C94 C95 H95 125.3 . . ?
C95 C96 C97 106.7(10) . . ?
C95 C96 H96 126.6 . . ?
C97 C96 H96 126.6 . . ?
N17 C97 C93 124.7(10) . 4_565 ?
N17 C97 C96 109.1(9) . . ?
C93 C97 C96 126.2(10) 4_565 . ?
C102 C98 C99 126.1(6) 3_655 . ?
C102 C98 C70 117.1(6) 3_655 . ?
C99 C98 C70 116.7(6) . . ?
N18 C99 C98 124.9(6) . . ?
N18 C99 C100 108.7(6) . . ?
C98 C99 C100 126.4(6) . . ?
C101 C100 C99 107.9(6) . . ?
C101 C100 H100 126.1 . . ?
C99 C100 H100 126.1 . . ?
C100 C101 C102 107.9(6) . . ?
C100 C101 H101 126.0 . . ?
C102 C101 H101 126.0 . . ?
N18 C102 C98 126.1(6) . 4_565 ?
N18 C102 C101 108.3(6) . . ?
C98 C102 C101 125.6(6) 4_565 . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C112 C107 H107 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C208 C207 C212 120.0 . . ?
C208 C207 H207 120.0 . . ?
C212 C207 H207 120.0 . . ?
C207 C208 C209 120.0 . . ?
C207 C208 H208 120.0 . . ?
C209 C208 H208 120.0 . . ?
C210 C209 C208 120.0 . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C211 120.0 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 H210 120.0 . . ?
C210 C211 C212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 H211 120.0 . . ?
C211 C212 C207 120.0 . . ?
C211 C212 H212 120.0 . . ?
C207 C212 H212 120.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 H113 120.0 . . ?
C118 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
C120 C119 C124 120.0 . . ?
C120 C119 H119 120.0 . . ?
C124 C119 H119 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 H124 120.0 . . ?
C221 C220 C219 120.0 . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 120.0 . . ?
C220 C221 H221 120.0 . . ?
C222 C221 H221 120.0 . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C219 120.0 . . ?
C223 C224 H224 120.0 . . ?
C219 C224 H224 120.0 . . ?
C224 C219 C220 120.0 . . ?
C224 C219 H219 120.0 . . ?
C220 C219 H219 120.0 . . ?
C320 C319 C324 120.0 . . ?
C320 C319 H319 120.0 . . ?
C324 C319 H319 120.0 . . ?
C321 C320 C319 120.0 . . ?
C321 C320 H320 120.0 . . ?
C319 C320 H320 120.0 . . ?
C322 C321 C320 120.0 . . ?
C322 C321 H321 120.0 . . ?
C320 C321 H321 120.0 . . ?
C323 C322 C321 120.0 . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C322 C323 C324 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C323 C324 C319 120.0 . . ?
C323 C324 H324 120.0 . . ?
C319 C324 H324 120.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 H125 120.0 . . ?
C130 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
C226 C225 C230 120.0 . . ?
C226 C225 H225 120.0 . . ?
C230 C225 H225 120.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C228 C227 C226 120.0 . . ?
C228 C227 H227 120.0 . . ?
C226 C227 H227 120.0 . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H228 120.0 . . ?
C227 C228 H228 120.0 . . ?
C230 C229 C228 120.0 . . ?
C230 C229 H229 120.0 . . ?
C228 C229 H229 120.0 . . ?
C229 C230 C225 120.0 . . ?
C229 C230 H230 120.0 . . ?
C225 C230 H230 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C136 C131 H131 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C138 C137 C139 107(3) . . ?
C138 C137 H137 126.4 . . ?
C139 C137 H137 126.4 . . ?
C138 C138 C137 128(2) 2_655 . ?
C138 C138 H138 115.8 2_655 . ?
C137 C138 H138 115.8 . . ?
C139 C139 C137 124(2) 2_655 . ?
C139 C139 H139 117.9 2_655 . ?
C137 C139 H139 117.9 . . ?
O2A S1A O1A 114.5(17) . . ?
O2A S1A O3A 116.8(18) . . ?
O1A S1A O3A 116.2(18) . . ?
O2A S1A C1A 113.4(16) . . ?
O1A S1A C1A 98.5(13) . . ?
O3A S1A C1A 93.9(15) . . ?
F3A C1A F1A 120(2) . . ?
F3A C1A F2A 106(2) . . ?
F1A C1A F2A 103(2) . . ?
F3A C1A S1A 107.1(18) . . ?
F1A C1A S1A 109.5(18) . . ?
F2A C1A S1A 111.6(18) . . ?
O2H S1H O3H 122(2) . . ?
O2H S1H O1H 123(2) . . ?
O3H S1H O1H 114(2) . . ?
O2H S1H C1H 93.6(18) . . ?
O3H S1H C1H 96.4(15) . . ?
O1H S1H C1H 90.7(17) . . ?
F2H C1H F1H 117(3) . . ?
F2H C1H F3H 114(3) . . ?
F1H C1H F3H 119(3) . . ?
F2H C1H S1H 102.2(19) . . ?
F1H C1H S1H 104(2) . . ?
F3H C1H S1H 97(2) . . ?
O1M S1M O3M 116(3) . . ?
O1M S1M O2M 116(3) . . ?
O3M S1M O2M 112(3) . . ?
O1M S1M C1M 106(2) . . ?
O3M S1M C1M 106(2) . . ?
O2M S1M C1M 99(2) . . ?
F3M C1M F1M 112(3) . . ?
F3M C1M F2M 107(3) . . ?
F1M C1M F2M 108(3) . . ?
F3M C1M S1M 111(2) . . ?
F1M C1M S1M 106(2) . . ?
F2M C1M S1M 112(2) . . ?
O2B S1B O3B 117.9(19) . . ?
O2B S1B O1B 109.7(17) . . ?
O3B S1B O1B 110(2) . . ?
O2B S1B C1B 108.6(16) . . ?
O3B S1B C1B 102.7(16) . . ?
O1B S1B C1B 107.2(16) . . ?
F2B C1B F3B 105(2) . . ?
F2B C1B F1B 102(2) . . ?
F3B C1B F1B 101(2) . . ?
F2B C1B S1B 107.4(19) . . ?
F3B C1B S1B 121(2) . . ?
F1B C1B S1B 118(2) . . ?
O1J S1J O3J 123(3) . . ?
O1J S1J O2J 117(3) . . ?
O3J S1J O2J 108(2) . . ?
O1J S1J C1J 102(2) . . ?
O3J S1J C1J 102.1(18) . . ?
O2J S1J C1J 102.0(19) . . ?
F3J C1J F1J 108(3) . . ?
F3J C1J F2J 110(3) . . ?
F1J C1J F2J 105(2) . . ?
F3J C1J S1J 111(2) . . ?
F1J C1J S1J 108(2) . . ?
F2J C1J S1J 115(2) . . ?
O2P S1P O1P 120(3) . . ?
O2P S1P O3P 120(3) . . ?
O1P S1P O3P 108(3) . . ?
O2P S1P C1P 105(3) . . ?
O1P S1P C1P 100(2) . . ?
O3P S1P C1P 100(2) . . ?
F3P C1P F1P 105(3) . . ?
F3P C1P F2P 105(3) . . ?
F1P C1P F2P 111(3) . . ?
F3P C1P S1P 114(3) . . ?
F1P C1P S1P 109(2) . . ?
F2P C1P S1P 112(3) . . ?
O2D S1D O1D 122(3) . . ?
O2D S1D O3D 113(2) . . ?
O1D S1D O3D 119(3) . . ?
O2D S1D C1D 98.9(19) . . ?
O1D S1D C1D 97(2) . . ?
O3D S1D C1D 98.2(19) . . ?
F2D C1D F1D 107(3) . . ?
F2D C1D F3D 109(2) . . ?
F1D C1D F3D 122(3) . . ?
F2D C1D S1D 114(2) . . ?
F1D C1D S1D 98.6(19) . . ?
F3D C1D S1D 106(2) . . ?
O3E S1E O1E 122(3) . . ?
O3E S1E O2E 113(3) . . ?
O1E S1E O2E 111(3) . . ?
O3E S1E C1E 106(2) . . ?
O1E S1E C1E 104(2) . . ?
O2E S1E C1E 96(2) . . ?
F3E C1E F1E 108(3) . . ?
F3E C1E F2E 106(3) . . ?
F1E C1E F2E 105(3) . . ?
F3E C1E S1E 115(3) . . ?
F1E C1E S1E 111(2) . . ?
F2E C1E S1E 111(2) . . ?
O3K S1K O1K 126(3) . . ?
O3K S1K O2K 114(3) . . ?
O1K S1K O2K 110(3) . . ?
O3K S1K C1K 104(2) . . ?
O1K S1K C1K 103(2) . . ?
O2K S1K C1K 93(2) . . ?
F1K C1K F3K 108(3) . . ?
F1K C1K F2K 108(3) . . ?
F3K C1K F2K 108(3) . . ?
F1K C1K S1K 115(3) . . ?
F3K C1K S1K 110(3) . . ?
F2K C1K S1K 108(3) . . ?
C1K F3K C62 156(5) . 4_565 ?
O3L S1L O1L 116(3) . . ?
O3L S1L O2L 113(3) . . ?
O1L S1L O2L 118(3) . . ?
O3L S1L C1L 103(2) . . ?
O1L S1L C1L 102(2) . . ?
O2L S1L C1L 102(2) . . ?
F2L C1L F1L 106(3) . . ?
F2L C1L F3L 107(3) . . ?
F1L C1L F3L 110(3) . . ?
F2L C1L S1L 111(3) . . ?
F1L C1L S1L 111(3) . . ?
F3L C1L S1L 112(3) . . ?
S1L O3L N6S 148(6) . 5_666 ?
O3C S1C O2C 109.0(19) . . ?
O3C S1C O1C 116(2) . . ?
O2C S1C O1C 108.7(19) . . ?
O3C S1C C1C 112.4(18) . . ?
O2C S1C C1C 104.0(14) . . ?
O1C S1C C1C 106.5(16) . . ?
F2C C1C F1C 110(2) . . ?
F2C C1C F3C 103(2) . . ?
F1C C1C F3C 102(2) . . ?
F2C C1C S1C 121(2) . . ?
F1C C1C S1C 110.7(19) . . ?
F3C C1C S1C 109(2) . . ?
O3F S1F O2F 118(3) . . ?
O3F S1F O1F 116(2) . . ?
O2F S1F O1F 117(2) . . ?
O3F S1F C1F 105(2) . . ?
O2F S1F C1F 97.7(18) . . ?
O1F S1F C1F 97.9(18) . . ?
F1F C1F F3F 110(3) . . ?
F1F C1F F2F 110(3) . . ?
F3F C1F F2F 106(3) . . ?
F1F C1F S1F 109(2) . . ?
F3F C1F S1F 113(2) . . ?
F2F C1F S1F 109(2) . . ?
O2I S1I O3I 116(3) . . ?
O2I S1I O1I 112(3) . . ?
O3I S1I O1I 116(3) . . ?
O2I S1I C1I 106(2) . . ?
O3I S1I C1I 104(2) . . ?
O1I S1I C1I 101(2) . . ?
F3I C1I F2I 109(3) . . ?
F3I C1I F1I 109(3) . . ?
F2I C1I F1I 108(3) . . ?
F3I C1I S1I 111(3) . . ?
F2I C1I S1I 111(2) . . ?
F1I C1I S1I 109(2) . . ?
Zn1 O1W H1W 103.9 . . ?
Zn1 O1W H2W 122.7 . . ?
H1W O1W H2W 107.8 . . ?
N1S C1S C2S 180.000(19) . . ?
C1S C2S H2S1 109.4 . . ?
C1S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 109.6 . . ?
C1S C2S H2S3 109.4 . . ?
H2S1 C2S H2S3 109.6 . . ?
H2S2 C2S H2S3 109.6 . . ?
C1S C2S H2S1 109.376(16) . 2_665 ?
H2S1 C2S H2S1 141.2 . 2_665 ?
H2S2 C2S H2S1 56.3 . 2_665 ?
H2S3 C2S H2S1 56.3 . 2_665 ?
C1S C2S H2S1 109.376(6) . 3_655 ?
H2S1 C2S H2S1 83.7 . 3_655 ?
H2S2 C2S H2S1 28.3 . 3_655 ?
H2S3 C2S H2S1 131.3 . 3_655 ?
H2S1 C2S H2S1 83.7 2_665 3_655 ?
C1S C2S H2S1 109.376(6) . 4_565 ?
H2S1 C2S H2S1 83.7 . 4_565 ?
H2S2 C2S H2S1 131.3 . 4_565 ?
H2S3 C2S H2S1 28.3 . 4_565 ?
H2S1 C2S H2S1 83.7 2_665 4_565 ?
H2S1 C2S H2S1 141.2 3_655 4_565 ?
C1S C2S H2S2 109.374(6) . 2_665 ?
H2S1 C2S H2S2 56.3 . 2_665 ?
H2S2 C2S H2S2 141.2 . 2_665 ?
H2S3 C2S H2S2 56.3 . 2_665 ?
H2S1 C2S H2S2 109.6 2_665 2_665 ?
H2S1 C2S H2S2 131.3 3_655 2_665 ?
H2S1 C2S H2S2 28.3 4_565 2_665 ?
C1S C2S H2S2 109.374(16) . 3_655 ?
H2S1 C2S H2S2 131.3 . 3_655 ?
H2S2 C2S H2S2 83.7 . 3_655 ?
H2S3 C2S H2S2 28.3 . 3_655 ?
H2S1 C2S H2S2 28.3 2_665 3_655 ?
H2S1 C2S H2S2 109.6 3_655 3_655 ?
H2S1 C2S H2S2 56.3 4_565 3_655 ?
H2S2 C2S H2S2 83.7 2_665 3_655 ?
C1S C2S H2S2 109.374(9) . 4_565 ?
H2S1 C2S H2S2 28.3 . 4_565 ?
H2S2 C2S H2S2 83.7 . 4_565 ?
H2S3 C2S H2S2 131.4 . 4_565 ?
H2S1 C2S H2S2 131.3 2_665 4_565 ?
H2S1 C2S H2S2 56.3 3_655 4_565 ?
H2S1 C2S H2S2 109.6 4_565 4_565 ?
H2S2 C2S H2S2 83.7 2_665 4_565 ?
H2S2 C2S H2S2 141.3 3_655 4_565 ?
C1S C2S H2S3 109.375(7) . 2_665 ?
H2S1 C2S H2S3 56.3 . 2_665 ?
H2S2 C2S H2S3 56.3 . 2_665 ?
H2S3 C2S H2S3 141.2 . 2_665 ?
H2S1 C2S H2S3 109.6 2_665 2_665 ?
H2S1 C2S H2S3 28.3 3_655 2_665 ?
H2S1 C2S H2S3 131.3 4_565 2_665 ?
H2S2 C2S H2S3 109.6 2_665 2_665 ?
H2S2 C2S H2S3 131.4 3_655 2_665 ?
H2S2 C2S H2S3 28.3 4_565 2_665 ?
C1S C2S H2S3 109.375(7) . 3_655 ?
H2S1 C2S H2S3 28.3 . 3_655 ?
H2S2 C2S H2S3 131.4 . 3_655 ?
H2S3 C2S H2S3 83.7 . 3_655 ?
H2S1 C2S H2S3 131.3 2_665 3_655 ?
H2S1 C2S H2S3 109.6 3_655 3_655 ?
H2S1 C2S H2S3 56.3 4_565 3_655 ?
H2S2 C2S H2S3 28.3 2_665 3_655 ?
H2S2 C2S H2S3 109.6 3_655 3_655 ?
H2S2 C2S H2S3 56.3 4_565 3_655 ?
H2S3 C2S H2S3 83.7 2_665 3_655 ?
C1S C2S H2S3 109.375(10) . 4_565 ?
H2S1 C2S H2S3 131.3 . 4_565 ?
H2S2 C2S H2S3 28.3 . 4_565 ?
H2S3 C2S H2S3 83.7 . 4_565 ?
H2S1 C2S H2S3 28.3 2_665 4_565 ?
H2S1 C2S H2S3 56.3 3_655 4_565 ?
H2S1 C2S H2S3 109.6 4_565 4_565 ?
H2S2 C2S H2S3 131.4 2_665 4_565 ?
H2S2 C2S H2S3 56.3 3_655 4_565 ?
H2S2 C2S H2S3 109.6 4_565 4_565 ?
H2S3 C2S H2S3 83.7 2_665 4_565 ?
H2S3 C2S H2S3 141.2 3_655 4_565 ?
C3S N2S Zn3 180.0 . . ?
N2S C3S C4S 180.000(15) . . ?
C3S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 109.6 . . ?
C3S C4S H4S3 109.4 . . ?
H4S1 C4S H4S3 109.6 . . ?
H4S2 C4S H4S3 109.6 . . ?
C3S C4S H4S1 109.381(11) . 2_665 ?
H4S1 C4S H4S1 141.2 . 2_665 ?
H4S2 C4S H4S1 56.3 . 2_665 ?
H4S3 C4S H4S1 56.3 . 2_665 ?
C3S C4S H4S1 109.381(5) . 3_655 ?
H4S1 C4S H4S1 83.7 . 3_655 ?
H4S2 C4S H4S1 131.3 . 3_655 ?
H4S3 C4S H4S1 28.3 . 3_655 ?
H4S1 C4S H4S1 83.7 2_665 3_655 ?
C3S C4S H4S1 109.381(5) . 4_565 ?
H4S1 C4S H4S1 83.7 . 4_565 ?
H4S2 C4S H4S1 28.3 . 4_565 ?
H4S3 C4S H4S1 131.3 . 4_565 ?
H4S1 C4S H4S1 83.7 2_665 4_565 ?
H4S1 C4S H4S1 141.2 3_655 4_565 ?
C3S C4S H4S2 109.381(6) . 2_665 ?
H4S1 C4S H4S2 56.3 . 2_665 ?
H4S2 C4S H4S2 141.2 . 2_665 ?
H4S3 C4S H4S2 56.3 . 2_665 ?
H4S1 C4S H4S2 109.6 2_665 2_665 ?
H4S1 C4S H4S2 28.3 3_655 2_665 ?
H4S1 C4S H4S2 131.3 4_565 2_665 ?
C3S C4S H4S2 109.381(7) . 3_655 ?
H4S1 C4S H4S2 28.3 . 3_655 ?
H4S2 C4S H4S2 83.7 . 3_655 ?
H4S3 C4S H4S2 131.3 . 3_655 ?
H4S1 C4S H4S2 131.3 2_665 3_655 ?
H4S1 C4S H4S2 109.6 3_655 3_655 ?
H4S1 C4S H4S2 56.3 4_565 3_655 ?
H4S2 C4S H4S2 83.7 2_665 3_655 ?
C3S C4S H4S2 109.381(8) . 4_565 ?
H4S1 C4S H4S2 131.3 . 4_565 ?
H4S2 C4S H4S2 83.7 . 4_565 ?
H4S3 C4S H4S2 28.3 . 4_565 ?
H4S1 C4S H4S2 28.3 2_665 4_565 ?
H4S1 C4S H4S2 56.3 3_655 4_565 ?
H4S1 C4S H4S2 109.6 4_565 4_565 ?
H4S2 C4S H4S2 83.7 2_665 4_565 ?
H4S2 C4S H4S2 141.2 3_655 4_565 ?
C3S C4S H4S3 109.381(5) . 2_665 ?
H4S1 C4S H4S3 56.3 . 2_665 ?
H4S2 C4S H4S3 56.3 . 2_665 ?
H4S3 C4S H4S3 141.2 . 2_665 ?
H4S1 C4S H4S3 109.6 2_665 2_665 ?
H4S1 C4S H4S3 131.3 3_655 2_665 ?
H4S1 C4S H4S3 28.3 4_565 2_665 ?
H4S2 C4S H4S3 109.6 2_665 2_665 ?
H4S2 C4S H4S3 28.3 3_655 2_665 ?
H4S2 C4S H4S3 131.3 4_565 2_665 ?
C3S C4S H4S3 109.381(11) . 3_655 ?
H4S1 C4S H4S3 131.3 . 3_655 ?
H4S2 C4S H4S3 28.3 . 3_655 ?
H4S3 C4S H4S3 83.7 . 3_655 ?
H4S1 C4S H4S3 28.3 2_665 3_655 ?
H4S1 C4S H4S3 109.6 3_655 3_655 ?
H4S1 C4S H4S3 56.3 4_565 3_655 ?
H4S2 C4S H4S3 131.3 2_665 3_655 ?
H4S2 C4S H4S3 109.6 3_655 3_655 ?
H4S2 C4S H4S3 56.3 4_565 3_655 ?
H4S3 C4S H4S3 83.7 2_665 3_655 ?
C3S C4S H4S3 109.381(8) . 4_565 ?
H4S1 C4S H4S3 28.3 . 4_565 ?
H4S2 C4S H4S3 131.3 . 4_565 ?
H4S3 C4S H4S3 83.7 . 4_565 ?
H4S1 C4S H4S3 131.3 2_665 4_565 ?
H4S1 C4S H4S3 56.3 3_655 4_565 ?
H4S1 C4S H4S3 109.6 4_565 4_565 ?
H4S2 C4S H4S3 28.3 2_665 4_565 ?
H4S2 C4S H4S3 56.3 3_655 4_565 ?
H4S2 C4S H4S3 109.6 4_565 4_565 ?
H4S3 C4S H4S3 83.7 2_665 4_565 ?
H4S3 C4S H4S3 141.2 3_655 4_565 ?
N3S C5S C6S 180.000(12) . . ?
C5S C6S H6S1 109.4 . . ?
C5S C6S H6S2 109.4 . . ?
H6S1 C6S H6S2 109.6 . . ?
C5S C6S H6S3 109.4 . . ?
H6S1 C6S H6S3 109.6 . . ?
H6S2 C6S H6S3 109.6 . . ?
C5S C6S H6S1 109.378(6) . 2_665 ?
H6S1 C6S H6S1 141.2 . 2_665 ?
H6S2 C6S H6S1 56.3 . 2_665 ?
H6S3 C6S H6S1 56.3 . 2_665 ?
C5S C6S H6S1 109.378(16) . 3_655 ?
H6S1 C6S H6S1 83.7 . 3_655 ?
H6S2 C6S H6S1 131.3 . 3_655 ?
H6S3 C6S H6S1 28.3 . 3_655 ?
H6S1 C6S H6S1 83.7 2_665 3_655 ?
C5S C6S H6S1 109.378(9) . 4_565 ?
H6S1 C6S H6S1 83.7 . 4_565 ?
H6S2 C6S H6S1 28.3 . 4_565 ?
H6S3 C6S H6S1 131.4 . 4_565 ?
H6S1 C6S H6S1 83.7 2_665 4_565 ?
H6S1 C6S H6S1 141.2 3_655 4_565 ?
C5S C6S H6S2 109.379(12) . 2_665 ?
H6S1 C6S H6S2 56.3 . 2_665 ?
H6S2 C6S H6S2 141.2 . 2_665 ?
H6S3 C6S H6S2 56.3 . 2_665 ?
H6S1 C6S H6S2 109.6 2_665 2_665 ?
H6S1 C6S H6S2 28.3 3_655 2_665 ?
H6S1 C6S H6S2 131.3 4_565 2_665 ?
C5S C6S H6S2 109.379(7) . 3_655 ?
H6S1 C6S H6S2 28.3 . 3_655 ?
H6S2 C6S H6S2 83.7 . 3_655 ?
H6S3 C6S H6S2 131.4 . 3_655 ?
H6S1 C6S H6S2 131.3 2_665 3_655 ?
H6S1 C6S H6S2 109.6 3_655 3_655 ?
H6S1 C6S H6S2 56.3 4_565 3_655 ?
H6S2 C6S H6S2 83.7 2_665 3_655 ?
C5S C6S H6S2 109.379(8) . 4_565 ?
H6S1 C6S H6S2 131.3 . 4_565 ?
H6S2 C6S H6S2 83.7 . 4_565 ?
H6S3 C6S H6S2 28.3 . 4_565 ?
H6S1 C6S H6S2 28.3 2_665 4_565 ?
H6S1 C6S H6S2 56.3 3_655 4_565 ?
H6S1 C6S H6S2 109.6 4_565 4_565 ?
H6S2 C6S H6S2 83.7 2_665 4_565 ?
H6S2 C6S H6S2 141.2 3_655 4_565 ?
C5S C6S H6S3 109.381(9) . 2_665 ?
H6S1 C6S H6S3 56.3 . 2_665 ?
H6S2 C6S H6S3 56.3 . 2_665 ?
H6S3 C6S H6S3 141.2 . 2_665 ?
H6S1 C6S H6S3 109.6 2_665 2_665 ?
H6S1 C6S H6S3 131.3 3_655 2_665 ?
H6S1 C6S H6S3 28.3 4_565 2_665 ?
H6S2 C6S H6S3 109.6 2_665 2_665 ?
H6S2 C6S H6S3 28.3 3_655 2_665 ?
H6S2 C6S H6S3 131.3 4_565 2_665 ?
C5S C6S H6S3 109.381(6) . 3_655 ?
H6S1 C6S H6S3 131.3 . 3_655 ?
H6S2 C6S H6S3 28.3 . 3_655 ?
H6S3 C6S H6S3 83.7 . 3_655 ?
H6S1 C6S H6S3 28.3 2_665 3_655 ?
H6S1 C6S H6S3 109.6 3_655 3_655 ?
H6S1 C6S H6S3 56.3 4_565 3_655 ?
H6S2 C6S H6S3 131.3 2_665 3_655 ?
H6S2 C6S H6S3 109.6 3_655 3_655 ?
H6S2 C6S H6S3 56.3 4_565 3_655 ?
H6S3 C6S H6S3 83.7 2_665 3_655 ?
C5S C6S H6S3 109.381(6) . 4_565 ?
H6S1 C6S H6S3 28.3 . 4_565 ?
H6S2 C6S H6S3 131.3 . 4_565 ?
H6S3 C6S H6S3 83.7 . 4_565 ?
H6S1 C6S H6S3 131.3 2_665 4_565 ?
H6S1 C6S H6S3 56.3 3_655 4_565 ?
H6S1 C6S H6S3 109.6 4_565 4_565 ?
H6S2 C6S H6S3 28.3 2_665 4_565 ?
H6S2 C6S H6S3 56.3 3_655 4_565 ?
H6S2 C6S H6S3 109.6 4_565 4_565 ?
H6S3 C6S H6S3 83.7 2_665 4_565 ?
H6S3 C6S H6S3 141.2 3_655 4_565 ?
C7S N4S Zn1 178(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4S C7S C8S 174(4) . . ?
N5S C9S C10S 167(4) . . ?
C9S C10S H10A 112.5 . . ?
C9S C10S H10B 121.9 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 92.4 . . ?
H10A C10S H10C 109.6 . . ?
H10B C10S H10C 109.3 . . ?
N5A C9A C10A 153(6) . . ?
C9A C10A H10D 101.1 . . ?
C9A C10A H10E 131.6 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 94.0 . . ?
H10D C10A H10F 109.6 . . ?
H10E C10A H10F 109.2 . . ?
N5B C9B C10B 167(5) . . ?
C9B C10B H10G 109.5 . . ?
C9B C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C9B C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
N6S C11S C12S 167(6) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N6A C11A C12A 151(5) . . ?
C11A C12A H12D 82.6 . . ?
C11A C12A H12E 86.6 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 153.8 . . ?
H12D C12A H12F 109.6 . . ?
H12E C12A H12F 109.5 . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N7S C13S C14S 164(5) . . ?
N9S C17S C18S 168(10) . . ?
C17S C18S H18A 95.1 . . ?
C17S C18S H18B 102.9 . . ?
H18A C18S H18B 109.3 . . ?
C17S C18S H18C 129.0 . . ?
H18A C18S H18C 109.7 . . ?
H18B C18S H18C 109.3 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N9A C17A C18A 154(5) . . ?
N10S C19S C20S 167(10) . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.5(16) . . . . ?
Ni2 N1 C1 C2 -173.6(9) . . . . ?
N1 C1 C2 C3 -2.3(19) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C1 N1 C5 C4 0.6(16) . . . . ?
Ni2 N1 C5 C4 176.6(9) . . . . ?
C1 N1 C5 C6 179.1(9) . . . . ?
Ni2 N1 C5 C6 -5.0(11) . . . . ?
C3 C4 C5 N1 -2.0(18) . . . . ?
C3 C4 C5 C6 179.6(11) . . . . ?
C7 N2 C6 C5 176.5(8) . . . . ?
Ni2 N2 C6 C5 3.7(11) . . . . ?
N1 C5 C6 N2 0.9(14) . . . . ?
C4 C5 C6 N2 179.4(10) . . . . ?
C6 N2 C7 C12 -68.2(10) . . . . ?
Ni2 N2 C7 C12 103.3(8) . . . . ?
C6 N2 C7 C8 113.8(9) . . . . ?
Ni2 N2 C7 C8 -74.7(9) . . . . ?
C12 C7 C8 C9 4.3(12) . . . . ?
N2 C7 C8 C9 -177.7(7) . . . . ?
C7 C8 C9 C10 -2.7(12) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C8 C9 C10 C73 178.7(7) . . . . ?
C9 C10 C11 C12 1.8(11) . . . . ?
C73 C10 C11 C12 -177.2(7) . . . . ?
C8 C7 C12 C11 -2.8(12) . . . . ?
N2 C7 C12 C11 179.2(7) . . . . ?
C10 C11 C12 C7 -0.3(12) . . . . ?
C17 N3 C13 C14 -6(2) . . . . ?
Ni1 N3 C13 C14 178.4(14) 3_655 . . . ?
N3 C13 C14 C15 7(3) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C13 N3 C17 C16 3(2) . . . . ?
Ni1 N3 C17 C16 178.7(12) 3_655 . . . ?
C13 N3 C17 C18 -179.8(12) . . . . ?
Ni1 N3 C17 C18 -3.9(15) 3_655 . . . ?
C15 C16 C17 N3 0(2) . . . . ?
C15 C16 C17 C18 -177.4(14) . . . . ?
C19 N4 C18 C17 179.3(10) . . . . ?
Ni1 N4 C18 C17 2.9(13) 3_655 . . . ?
N3 C17 C18 N4 0.7(18) . . . . ?
C16 C17 C18 N4 178.2(13) . . . . ?
C18 N4 C19 C20 -76.4(12) . . . . ?
Ni1 N4 C19 C20 99.5(11) 3_655 . . . ?
C18 N4 C19 C24 108.9(12) . . . . ?
Ni1 N4 C19 C24 -75.2(11) 3_655 . . . ?
C24 C19 C20 C21 -2.1(14) . . . . ?
N4 C19 C20 C21 -176.9(9) . . . . ?
C19 C20 C21 C22 -0.4(14) . . . . ?
C20 C21 C22 C23 1.6(13) . . . . ?
C20 C21 C22 C78 -177.8(9) . . . . ?
C21 C22 C23 C24 -0.3(14) . . . . ?
C78 C22 C23 C24 179.2(9) . . . . ?
C22 C23 C24 C19 -2.2(15) . . . . ?
C20 C19 C24 C23 3.4(14) . . . . ?
N4 C19 C24 C23 178.1(9) . . . . ?
C29 N5 C25 C26 0(2) . . . . ?
Ni1 N5 C25 C26 -174.2(12) . . . . ?
N5 C25 C26 C27 2(3) . . . . ?
C25 C26 C27 C28 -4(3) . . . . ?
C26 C27 C28 C29 3(3) . . . . ?
C25 N5 C29 C28 -1.6(19) . . . . ?
Ni1 N5 C29 C28 173.8(11) . . . . ?
C25 N5 C29 C30 -176.8(10) . . . . ?
Ni1 N5 C29 C30 -1.4(14) . . . . ?
C27 C28 C29 N5 0(2) . . . . ?
C27 C28 C29 C30 174.7(13) . . . . ?
C31 N6 C30 C29 179.9(9) . . . . ?
Ni1 N6 C30 C29 3.1(14) . . . . ?
N5 C29 C30 N6 -1.2(17) . . . . ?
C28 C29 C30 N6 -176.3(13) . . . . ?
C30 N6 C31 C36 -76.7(13) . . . . ?
Ni1 N6 C31 C36 99.5(10) . . . . ?
C30 N6 C31 C32 105.3(12) . . . . ?
Ni1 N6 C31 C32 -78.5(12) . . . . ?
C36 C31 C32 C33 -1.5(16) . . . . ?
N6 C31 C32 C33 176.4(10) . . . . ?
C31 C32 C33 C34 0.1(16) . . . . ?
C32 C33 C34 C35 1.4(14) . . . . ?
C32 C33 C34 C83 176.4(9) . . . . ?
C33 C34 C35 C36 -1.6(14) . . . . ?
C83 C34 C35 C36 -176.6(9) . . . . ?
C32 C31 C36 C35 1.3(15) . . . . ?
N6 C31 C36 C35 -176.7(9) . . . . ?
C34 C35 C36 C31 0.2(14) . . . . ?
C41 N7 C37 C38 -0.9(18) . . . . ?
Ni2 N7 C37 C38 -179.3(11) 4_565 . . . ?
N7 C37 C38 C39 -1(3) . . . . ?
C37 C38 C39 C40 1(3) . . . . ?
C38 C39 C40 C41 3(3) . . . . ?
C39 C40 C41 N7 -5(2) . . . . ?
C39 C40 C41 C42 -177.5(15) . . . . ?
C37 N7 C41 C40 3.9(17) . . . . ?
Ni2 N7 C41 C40 -177.5(11) 4_565 . . . ?
C37 N7 C41 C42 177.3(9) . . . . ?
Ni2 N7 C41 C42 -4.1(11) 4_565 . . . ?
C43 N8 C42 C41 179.7(7) . . . . ?
Ni2 N8 C42 C41 3.8(10) 4_565 . . . ?
C40 C41 C42 N8 173.2(12) . . . . ?
N7 C41 C42 N8 0.3(13) . . . . ?
C42 N8 C43 C48 105.1(9) . . . . ?
Ni2 N8 C43 C48 -79.6(8) 4_565 . . . ?
C42 N8 C43 C44 -76.1(10) . . . . ?
Ni2 N8 C43 C44 99.2(8) 4_565 . . . ?
C48 C43 C44 C45 1.0(11) . . . . ?
N8 C43 C44 C45 -177.8(7) . . . . ?
C43 C44 C45 C46 -0.6(11) . . . . ?
C44 C45 C46 C47 0.9(11) . . . . ?
C44 C45 C46 C88 -178.5(7) . . . . ?
C45 C46 C47 C48 -1.7(11) . . . . ?
C88 C46 C47 C48 177.7(7) . . . . ?
C46 C47 C48 C43 2.1(12) . . . . ?
C44 C43 C48 C47 -1.8(12) . . . . ?
N8 C43 C48 C47 177.0(7) . . . . ?
C53 N9 C49 C50 -2(2) . . . . ?
Ni1 N9 C49 C50 -174.7(11) . . . . ?
N9 C49 C50 C51 4(3) . . . . ?
C49 C50 C51 C52 -1(3) . . . . ?
C50 C51 C52 C53 -3(3) . . . . ?
C49 N9 C53 C52 -2.1(18) . . . . ?
Ni1 N9 C53 C52 171.4(10) . . . . ?
C49 N9 C53 C54 -179.8(11) . . . . ?
Ni1 N9 C53 C54 -6.3(13) . . . . ?
C51 C52 C53 N9 5(2) . . . . ?
C51 C52 C53 C54 -177.6(13) . . . . ?
C55 N10 C54 C53 175.3(9) . . . . ?
Ni1 N10 C54 C53 3.4(12) . . . . ?
N9 C53 C54 N10 1.9(16) . . . . ?
C52 C53 C54 N10 -175.7(11) . . . . ?
C54 N10 C55 C59 -69.9(13) . . . . ?
Ni1 N10 C55 C59 100.6(11) . . . . ?
C54 N10 C55 C56 114.4(12) . . . . ?
Ni1 N10 C55 C56 -75.2(12) . . . . ?
C59 C55 C56 C57 2.6(16) . . . . ?
N10 C55 C56 C57 178.4(10) . . . . ?
C55 C56 C57 C58 -2.4(16) . . . . ?
C56 C57 C58 C60 1.5(16) . . . . ?
C56 C57 C58 C93 179.8(10) . . . . ?
C56 C55 C59 C60 -2.0(16) . . . . ?
N10 C55 C59 C60 -177.8(10) . . . . ?
C55 C59 C60 C58 1.2(16) . . . . ?
C57 C58 C60 C59 -1.0(16) . . . . ?
C93 C58 C60 C59 -179.2(10) . . . . ?
C65 N11 C61 C62 -2.8(19) . . . . ?
Ni2 N11 C61 C62 179.4(11) . . . . ?
N11 C61 C62 C63 4(2) . . . . ?
N11 C61 C62 F3K -133(2) . . . 3_655 ?
C61 C62 C63 C64 -3(3) . . . . ?
F3K C62 C63 C64 118(3) 3_655 . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C61 N11 C65 C64 0.6(18) . . . . ?
Ni2 N11 C65 C64 178.8(10) . . . . ?
C61 N11 C65 C66 -179.5(10) . . . . ?
Ni2 N11 C65 C66 -1.3(12) . . . . ?
C63 C64 C65 N11 0(2) . . . . ?
C63 C64 C65 C66 -179.5(12) . . . . ?
C67 N12 C66 C65 178.4(8) . . . . ?
Ni2 N12 C66 C65 -0.4(11) . . . . ?
N11 C65 C66 N12 1.2(14) . . . . ?
C64 C65 C66 N12 -178.9(11) . . . . ?
C66 N12 C67 C72 104.8(9) . . . . ?
Ni2 N12 C67 C72 -76.6(9) . . . . ?
C66 N12 C67 C68 -77.7(10) . . . . ?
Ni2 N12 C67 C68 100.9(7) . . . . ?
C72 C67 C68 C69 -0.5(11) . . . . ?
N12 C67 C68 C69 -178.1(6) . . . . ?
C67 C68 C69 C70 0.0(11) . . . . ?
C68 C69 C70 C71 -0.2(11) . . . . ?
C68 C69 C70 C98 -177.7(7) . . . . ?
C69 C70 C71 C72 0.8(11) . . . . ?
C98 C70 C71 C72 178.3(7) . . . . ?
C68 C67 C72 C71 1.2(12) . . . . ?
N12 C67 C72 C71 178.7(7) . . . . ?
C70 C71 C72 C67 -1.4(12) . . . . ?
C11 C10 C73 C74 63.4(10) . . . . ?
C9 C10 C73 C74 -115.6(9) . . . . ?
C11 C10 C73 C92 -116.9(8) . . . . ?
C9 C10 C73 C92 64.1(9) . . . . ?
C92 C73 C74 N13 -2.3(13) . . . . ?
C10 C73 C74 N13 177.3(7) . . . . ?
C92 C73 C74 C75 -177.5(8) . . . . ?
C10 C73 C74 C75 2.1(12) . . . . ?
C77 N13 C74 C73 -176.3(8) . . . . ?
Zn1 N13 C74 C73 -4.6(11) . . . . ?
C77 N13 C74 C75 -0.4(9) . . . . ?
Zn1 N13 C74 C75 171.3(6) . . . . ?
C73 C74 C75 C76 176.3(8) . . . . ?
N13 C74 C75 C76 0.4(11) . . . . ?
C74 C75 C76 C77 -0.3(11) . . . . ?
C74 N13 C77 C78 -179.4(8) . . . . ?
Zn1 N13 C77 C78 8.7(12) . . . . ?
C74 N13 C77 C76 0.2(9) . . . . ?
Zn1 N13 C77 C76 -171.7(6) . . . . ?
C75 C76 C77 N13 0.1(10) . . . . ?
C75 C76 C77 C78 179.7(9) . . . . ?
N13 C77 C78 C79 0.2(14) . . . . ?
C76 C77 C78 C79 -179.4(9) . . . . ?
N13 C77 C78 C22 -177.4(8) . . . . ?
C76 C77 C78 C22 3.0(13) . . . . ?
C23 C22 C78 C79 -112.2(10) . . . . ?
C21 C22 C78 C79 67.3(11) . . . . ?
C23 C22 C78 C77 65.6(12) . . . . ?
C21 C22 C78 C77 -115.0(10) . . . . ?
C82 N14 C79 C78 -176.0(8) . . . . ?
Zn1 N14 C79 C78 -4.1(12) . . . . ?
C82 N14 C79 C80 1.0(9) . . . . ?
Zn1 N14 C79 C80 173.0(6) . . . . ?
C77 C78 C79 N14 -2.7(14) . . . . ?
C22 C78 C79 N14 174.9(8) . . . . ?
C77 C78 C79 C80 -179.3(9) . . . . ?
C22 C78 C79 C80 -1.7(13) . . . . ?
N14 C79 C80 C81 -0.7(10) . . . . ?
C78 C79 C80 C81 176.3(9) . . . . ?
C79 C80 C81 C82 0.1(10) . . . . ?
C79 N14 C82 C83 178.5(8) . . . . ?
Zn1 N14 C82 C83 6.4(11) . . . . ?
C79 N14 C82 C81 -0.9(9) . . . . ?
Zn1 N14 C82 C81 -173.0(5) . . . . ?
C80 C81 C82 N14 0.5(10) . . . . ?
C80 C81 C82 C83 -178.9(8) . . . . ?
N14 C82 C83 C84 0.2(13) . . . . ?
C81 C82 C83 C84 179.6(8) . . . . ?
N14 C82 C83 C34 -178.3(7) . . . . ?
C81 C82 C83 C34 1.0(12) . . . . ?
C33 C34 C83 C84 -105.8(10) . . . . ?
C35 C34 C83 C84 69.1(11) . . . . ?
C33 C34 C83 C82 72.9(11) . . . . ?
C35 C34 C83 C82 -112.2(9) . . . . ?
C87 N15 C84 C83 -178.0(7) . . . . ?
Zn1 N15 C84 C83 -3.3(11) . . . . ?
C87 N15 C84 C85 -0.2(8) . . . . ?
Zn1 N15 C84 C85 174.5(5) . . . . ?
C82 C83 C84 N15 -1.9(13) . . . . ?
C34 C83 C84 N15 176.6(7) . . . . ?
C82 C83 C84 C85 -179.4(8) . . . . ?
C34 C83 C84 C85 -0.9(12) . . . . ?
N15 C84 C85 C86 0.2(9) . . . . ?
C83 C84 C85 C86 178.1(8) . . . . ?
C84 C85 C86 C87 -0.1(9) . . . . ?
C84 N15 C87 C88 -178.1(7) . . . . ?
Zn1 N15 C87 C88 7.1(11) . . . . ?
C84 N15 C87 C86 0.1(8) . . . . ?
Zn1 N15 C87 C86 -174.6(5) . . . . ?
C85 C86 C87 N15 0.0(9) . . . . ?
C85 C86 C87 C88 178.3(7) . . . . ?
N15 C87 C88 C89 0.4(12) . . . . ?
C86 C87 C88 C89 -177.6(7) . . . . ?
N15 C87 C88 C46 -179.4(7) . . . . ?
C86 C87 C88 C46 2.6(11) . . . . ?
C45 C46 C88 C87 -115.0(8) . . . . ?
C47 C46 C88 C87 65.6(9) . . . . ?
C45 C46 C88 C89 65.2(9) . . . . ?
C47 C46 C88 C89 -114.2(8) . . . . ?
C92 N16 C89 C88 -176.9(6) . . . . ?
Zn1 N16 C89 C88 2.1(10) . . . . ?
C92 N16 C89 C90 -0.3(7) . . . . ?
Zn1 N16 C89 C90 178.7(4) . . . . ?
C87 C88 C89 N16 -5.3(11) . . . . ?
C46 C88 C89 N16 174.5(6) . . . . ?
C87 C88 C89 C90 178.5(7) . . . . ?
C46 C88 C89 C90 -1.7(10) . . . . ?
N16 C89 C90 C91 0.8(7) . . . . ?
C88 C89 C90 C91 177.5(6) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C89 N16 C92 C73 -179.5(6) . . . . ?
Zn1 N16 C92 C73 1.5(10) . . . . ?
C89 N16 C92 C91 -0.4(7) . . . . ?
Zn1 N16 C92 C91 -179.4(4) . . . . ?
C74 C73 C92 N16 3.9(12) . . . . ?
C10 C73 C92 N16 -175.7(6) . . . . ?
C74 C73 C92 C91 -175.1(7) . . . . ?
C10 C73 C92 C91 5.2(10) . . . . ?
C90 C91 C92 N16 0.9(8) . . . . ?
C90 C91 C92 C73 -179.9(7) . . . . ?
C60 C58 C93 C94 -115.4(11) . . . . ?
C57 C58 C93 C94 66.4(14) . . . . ?
C60 C58 C93 C97 65.6(13) . . . 3_655 ?
C57 C58 C93 C97 -112.6(11) . . . 3_655 ?
C97 N17 C94 C93 178.3(10) . . . . ?
Zn3 N17 C94 C93 -2.6(16) . . . . ?
C97 N17 C94 C95 -0.7(12) . . . . ?
Zn3 N17 C94 C95 178.4(7) . . . . ?
C97 C93 C94 N17 0.9(18) 3_655 . . . ?
C58 C93 C94 N17 -178.0(10) . . . . ?
C97 C93 C94 C95 179.7(10) 3_655 . . . ?
C58 C93 C94 C95 0.8(16) . . . . ?
N17 C94 C95 C96 0.4(13) . . . . ?
C93 C94 C95 C96 -178.6(11) . . . . ?
C94 C95 C96 C97 0.1(12) . . . . ?
C94 N17 C97 C93 -178.8(10) . . . 4_565 ?
Zn3 N17 C97 C93 2.2(15) . . . 4_565 ?
C94 N17 C97 C96 0.7(11) . . . . ?
Zn3 N17 C97 C96 -178.3(7) . . . . ?
C95 C96 C97 N17 -0.5(12) . . . . ?
C95 C96 C97 C93 179.0(10) . . . 4_565 ?
C71 C70 C98 C102 64.0(10) . . . 3_655 ?
C69 C70 C98 C102 -118.5(8) . . . 3_655 ?
C71 C70 C98 C99 -112.7(8) . . . . ?
C69 C70 C98 C99 64.7(10) . . . . ?
C102 N18 C99 C98 -178.8(7) . . . . ?
Zn2 N18 C99 C98 0.3(11) . . . . ?
C102 N18 C99 C100 2.0(8) . . . . ?
Zn2 N18 C99 C100 -178.9(5) . . . . ?
C102 C98 C99 N18 1.8(13) 3_655 . . . ?
C70 C98 C99 N18 178.3(7) . . . . ?
C102 C98 C99 C100 -179.2(8) 3_655 . . . ?
C70 C98 C99 C100 -2.7(12) . . . . ?
N18 C99 C100 C101 -1.9(9) . . . . ?
C98 C99 C100 C101 179.0(8) . . . . ?
C99 C100 C101 C102 0.9(9) . . . . ?
C99 N18 C102 C98 -179.6(8) . . . 4_565 ?
Zn2 N18 C102 C98 1.3(12) . . . 4_565 ?
C99 N18 C102 C101 -1.5(8) . . . . ?
Zn2 N18 C102 C101 179.4(5) . . . . ?
C100 C101 C102 N18 0.3(9) . . . . ?
C100 C101 C102 C98 178.5(8) . . . 4_565 ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C212 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C211 0.0 . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
C210 C211 C212 C207 0.0 . . . . ?
C208 C207 C212 C211 0.0 . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
C220 C221 C222 C223 0.0 . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C219 0.0 . . . . ?
C223 C224 C219 C220 0.0 . . . . ?
C221 C220 C219 C224 0.0 . . . . ?
C324 C319 C320 C321 0.0 . . . . ?
C319 C320 C321 C322 0.0 . . . . ?
C320 C321 C322 C323 0.0 . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C319 0.0 . . . . ?
C320 C319 C324 C323 0.0 . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C230 C225 C226 C227 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
C228 C229 C230 C225 0.0 . . . . ?
C226 C225 C230 C229 0.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C139 C137 C138 C138 7(5) . . . 2_655 ?
C138 C137 C139 C139 0(5) . . . 2_655 ?
F1K C1K F3K C62 51(11) . . . 4_565 ?
F2K C1K F3K C62 167(10) . . . 4_565 ?
S1K C1K F3K C62 -75(11) . . . 4_565 ?
O1L S1L O3L N6S -177(9) . . . 5_666 ?
O2L S1L O3L N6S 42(11) . . . 5_666 ?
C1L S1L O3L N6S -67(10) . . . 5_666 ?
C12S C11S N6S O3L 18(31) . . . 5_666 ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_jnb129_sq
_database_code_depnum_ccdc_archive 'CCDC 1837546'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_jnb129_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Despite the use of a high intensity laboratory source
and rapid sample  handling, few reflections at greater than 0.9 \%A
resolution were observed and the data was trimmed accordingly. 
;
_vrf_PLAT307_jnb129_sq           
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Sb4 Check 
RESPONSE: Error in Checkcif due to disorder. Sb4 is bound to F21'
F19 F24 F20' F22 F23' F20 F23 F24' F22' F19' F21.
;
_vrf_PLAT260_jnb129_sq           
;
PROBLEM: Large Average Ueq of Residue Including       SB3      0.153 Check 
RESPONSE: These alerts result from thermal motion and/or minor
unresolved disorder of anions that was not modelled due to the
limited resolution of the data.
;
_vrf_PLAT342_jnb129_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02146 Ang.  
RESPONSE: Despite the use of a high intensity laboratory source
and rapid sample  handling, few reflections at greater than 0.9
\%A resolution were observed and the data was trimmed accordingly. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H60 N14 Zn2, 1.5(C F3 O3 S), 2.5(F6 Sb), 1.5(C2 H3 N)'
_chemical_formula_sum            
'C70.50 H64.50 F19.50 N15.50 O4.50 S1.50 Sb2.50 Zn2'
_chemical_formula_weight         2054.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   32.3977(13)
_cell_length_b                   31.6390(13)
_cell_length_c                   22.0583(9)
_cell_angle_alpha                90
_cell_angle_beta                 123.314(2)
_cell_angle_gamma                90
_cell_volume                     18894.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9650
_cell_measurement_theta_min      4.923
_cell_measurement_theta_max      124.807

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             8152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.258
_shelx_estimated_absorpt_T_min   0.164
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3713
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56673
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_full        58.929
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             25343
_reflns_number_gt                19795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1277P)²+64.5576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.418(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25343
_refine_ls_number_parameters     2229
_refine_ls_number_restraints     4263
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44876(8) 0.71970(9) 0.24387(12) 0.0901(8) Uani 1 1 d . . . . .
Zn2 Zn 0.83056(7) 0.52500(6) 0.72905(12) 0.0631(5) Uani 1 1 d . . . . .
Zn3 Zn 0.63505(8) 0.42452(6) 0.23084(10) 0.0632(5) Uani 1 1 d . . . . .
Zn4 Zn 0.64863(7) 0.22250(7) 0.73641(10) 0.0622(5) Uani 1 1 d . . . . .
N1 N 0.3842(4) 0.6947(5) 0.2307(7) 0.085(4) Uani 1 1 d D U . . .
N2 N 0.4621(4) 0.6485(4) 0.2647(6) 0.072(3) Uani 1 1 d D U . . .
N3 N 0.7816(4) 0.5135(3) 0.6044(7) 0.068(3) Uani 1 1 d D U . . .
N4 N 0.8802(4) 0.5125(4) 0.6953(8) 0.075(4) Uani 1 1 d D U . . .
C1 C 0.3220(7) 0.7403(8) 0.1324(11) 0.120(8) Uani 1 1 d D U . . .
H1A H 0.309905 0.717525 0.095622 0.144 Uiso 1 1 calc R U . . .
H1AB H 0.294379 0.760015 0.117976 0.144 Uiso 1 1 calc R U . . .
C2 C 0.3405(6) 0.7210(7) 0.2080(10) 0.108(6) Uani 1 1 d D U . . .
H2A H 0.349210 0.743883 0.243700 0.129 Uiso 1 1 calc R U . . .
H2AB H 0.314155 0.703582 0.205219 0.129 Uiso 1 1 calc R U . . .
C3 C 0.3810(6) 0.6561(5) 0.2361(8) 0.082(4) Uani 1 1 d D U . . .
H3 H 0.350810 0.644283 0.225621 0.098 Uiso 1 1 calc R U . . .
C4 C 0.4239(5) 0.6278(5) 0.2588(7) 0.071(4) Uani 1 1 d D U . . .
C5 C 0.4257(5) 0.5866(5) 0.2789(9) 0.079(4) Uani 1 1 d D U . . .
H5 H 0.397238 0.573663 0.272932 0.094 Uiso 1 1 calc R U . . .
C6 C 0.4676(5) 0.5644(5) 0.3069(8) 0.074(4) Uani 1 1 d D U . . .
H6 H 0.469055 0.535677 0.320367 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5098(4) 0.5848(4) 0.3160(7) 0.058(3) Uani 1 1 d D U . . .
C8 C 0.5030(5) 0.6259(4) 0.2910(7) 0.063(3) Uani 1 1 d D U . . .
H8 H 0.529977 0.639047 0.292802 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5592(4) 0.5655(5) 0.3533(7) 0.064(3) Uani 1 1 d D U . . .
C10 C 0.5756(5) 0.5399(4) 0.4149(8) 0.065(4) Uani 1 1 d D U . . .
H10 H 0.553609 0.532491 0.429107 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6231(5) 0.5260(5) 0.4538(8) 0.067(4) Uani 1 1 d D U . . .
H11 H 0.633334 0.508367 0.494619 0.080 Uiso 1 1 calc R U . . .
C12 C 0.6577(5) 0.5363(4) 0.4369(7) 0.065(3) Uani 1 1 d D U . . .
C13 C 0.6407(5) 0.5617(5) 0.3745(7) 0.068(4) Uani 1 1 d D U . . .
H13 H 0.662298 0.569360 0.359833 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5923(5) 0.5749(5) 0.3355(8) 0.067(4) Uani 1 1 d D U . . .
H14 H 0.581254 0.591724 0.293610 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7331(5) 0.5189(4) 0.5562(7) 0.066(4) Uani 1 1 d D U . . .
H15 H 0.712538 0.517987 0.574372 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7103(5) 0.5257(5) 0.4834(7) 0.066(3) Uani 1 1 d D U . . .
C17 C 0.7401(6) 0.5233(5) 0.4556(9) 0.078(4) Uani 1 1 d D U . . .
H17 H 0.725942 0.525989 0.404934 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7910(6) 0.5169(6) 0.5035(8) 0.082(4) Uani 1 1 d D U . . .
H18 H 0.812100 0.515548 0.486234 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8095(5) 0.5126(4) 0.5761(8) 0.066(3) Uani 1 1 d D U . . .
C20 C 0.8634(6) 0.5092(6) 0.6290(9) 0.085(5) Uani 1 1 d D U . . .
H20 H 0.884933 0.504672 0.613026 0.102 Uiso 1 1 calc R U . . .
C21 C 0.9329(6) 0.5097(6) 0.7520(10) 0.090(5) Uani 1 1 d D U . . .
H21A H 0.944046 0.536518 0.779551 0.108 Uiso 1 1 calc R U . . .
H21B H 0.951820 0.505401 0.729306 0.108 Uiso 1 1 calc R U . . .
C22 C 0.9428(6) 0.4745(6) 0.8018(11) 0.092(5) Uani 1 1 d D U . . .
H22A H 0.932670 0.447451 0.774822 0.111 Uiso 1 1 calc R U . . .
H22B H 0.978520 0.473032 0.839762 0.111 Uiso 1 1 calc R U . . .
N5 N 0.4371(5) 0.7134(6) 0.1401(8) 0.118(6) Uani 1 1 d D U . . .
N6 N 0.5270(4) 0.7174(5) 0.2640(6) 0.079(4) Uani 1 1 d D U . . .
N7 N 0.8199(4) 0.5956(3) 0.6944(6) 0.055(3) Uani 1 1 d D U . . .
N8 N 0.8698(4) 0.5593(4) 0.8237(6) 0.066(3) Uani 1 1 d D U . . .
C23 C 0.3648(8) 0.7582(8) 0.0721(11) 0.137(7) Uani 1 1 d D U . . .
H23A H 0.384742 0.781350 0.070516 0.165 Uiso 1 1 calc R U . . .
H23B H 0.330989 0.760101 0.027949 0.165 Uiso 1 1 calc R U . . .
C24 C 0.3878(7) 0.7154(8) 0.0735(8) 0.123(7) Uani 1 1 d D U . . .
H24A H 0.367056 0.692001 0.072491 0.147 Uiso 1 1 calc R U . . .
H24B H 0.389922 0.712669 0.030635 0.147 Uiso 1 1 calc R U . . .
C25 C 0.4731(6) 0.7105(7) 0.1363(8) 0.108(7) Uani 1 1 d D U . . .
H25 H 0.468765 0.709686 0.090087 0.130 Uiso 1 1 calc R U . . .
C26 C 0.5232(5) 0.7082(6) 0.2022(7) 0.091(5) Uani 1 1 d D U . . .
C27 C 0.5638(6) 0.6958(7) 0.2019(8) 0.103(6) Uani 1 1 d D U . . .
H27 H 0.560591 0.689202 0.157468 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6081(6) 0.6931(8) 0.2653(7) 0.105(7) Uani 1 1 d D U . . .
H28 H 0.636216 0.684849 0.264998 0.126 Uiso 1 1 calc R U . . .
C29 C 0.6137(5) 0.7024(5) 0.3326(7) 0.072(4) Uani 1 1 d D U . . .
C30 C 0.5699(5) 0.7151(5) 0.3249(7) 0.067(4) Uani 1 1 d D U . . .
H30 H 0.571483 0.722873 0.367795 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6583(5) 0.6950(5) 0.4041(6) 0.066(4) Uani 1 1 d D U . . .
C32 C 0.6931(5) 0.6642(5) 0.4132(8) 0.072(4) Uani 1 1 d D U . . .
H32 H 0.689627 0.651211 0.371782 0.086 Uiso 1 1 calc R U . . .
C33 C 0.7309(5) 0.6531(5) 0.4800(7) 0.065(4) Uani 1 1 d D U . . .
H33 H 0.753482 0.632233 0.484383 0.078 Uiso 1 1 calc R U . . .
C34 C 0.7382(5) 0.6708(4) 0.5430(7) 0.055(3) Uani 1 1 d D U . . .
C35 C 0.7052(4) 0.7036(4) 0.5338(7) 0.054(3) Uani 1 1 d D U . . .
H35 H 0.709790 0.717599 0.575195 0.065 Uiso 1 1 calc R U . . .
C36 C 0.6669(5) 0.7151(5) 0.4661(7) 0.064(4) Uani 1 1 d D U . . .
H36 H 0.645582 0.737310 0.461256 0.077 Uiso 1 1 calc R U . . .
C37 C 0.7903(4) 0.6137(4) 0.6291(7) 0.057(3) Uani 1 1 d D U . . .
H37 H 0.778033 0.596148 0.587677 0.068 Uiso 1 1 calc R U . . .
C38 C 0.7761(5) 0.6555(4) 0.6170(7) 0.059(3) Uani 1 1 d D U . . .
C39 C 0.7951(6) 0.6809(5) 0.6786(7) 0.068(4) Uani 1 1 d D U . . .
H39 H 0.785255 0.709630 0.673978 0.082 Uiso 1 1 calc R U . . .
C40 C 0.8290(5) 0.6635(4) 0.7480(7) 0.065(4) Uani 1 1 d D U . . .
H40 H 0.844671 0.680777 0.790128 0.078 Uiso 1 1 calc R U . . .
C41 C 0.8384(5) 0.6213(4) 0.7523(7) 0.064(3) Uani 1 1 d D U . . .
C42 C 0.8682(5) 0.5995(4) 0.8234(8) 0.071(4) Uani 1 1 d D U . . .
H42 H 0.885479 0.615110 0.867434 0.085 Uiso 1 1 calc R U . . .
C43 C 0.9003(7) 0.5375(6) 0.8940(8) 0.087(5) Uani 1 1 d D U . . .
H43A H 0.878750 0.519556 0.902222 0.105 Uiso 1 1 calc R U . . .
H43B H 0.915992 0.558845 0.933307 0.105 Uiso 1 1 calc R U . . .
C44 C 0.9390(7) 0.5110(6) 0.8973(11) 0.088(5) Uani 1 1 d D U . . .
H44A H 0.956766 0.494941 0.943389 0.105 Uiso 1 1 calc R U . . .
H44B H 0.963159 0.529074 0.895280 0.105 Uiso 1 1 calc R U . . .
N9 N 0.4525(5) 0.7848(5) 0.2693(7) 0.101(5) Uani 1 1 d D U . . .
N10 N 0.4924(4) 0.7240(4) 0.3710(6) 0.073(3) Uani 1 1 d D U . . .
N11 N 0.7564(4) 0.5337(3) 0.7162(6) 0.055(3) Uani 1 1 d D U . . .
N12 N 0.8137(4) 0.4653(4) 0.7545(8) 0.069(3) Uani 1 1 d D U . . .
C45 C 0.3713(7) 0.8053(9) 0.1662(13) 0.134(8) Uani 1 1 d D U . . .
H45A H 0.359301 0.807483 0.198767 0.161 Uiso 1 1 calc R U . . .
H45B H 0.353056 0.826148 0.126482 0.161 Uiso 1 1 calc R U . . .
C46 C 0.4277(7) 0.8148(8) 0.2092(11) 0.133(10) Uani 1 1 d D U . . .
H46A H 0.440077 0.811610 0.177177 0.159 Uiso 1 1 calc R U . . .
H46B H 0.434235 0.844141 0.227933 0.159 Uiso 1 1 calc R U . . .
C47 C 0.4770(7) 0.7968(6) 0.3338(8) 0.111(7) Uani 1 1 d D U . . .
H47 H 0.479552 0.826014 0.345344 0.133 Uiso 1 1 calc R U . . .
C48 C 0.5023(6) 0.7646(5) 0.3925(7) 0.083(5) Uani 1 1 d D U . . .
C49 C 0.5370(7) 0.7761(6) 0.4632(8) 0.093(6) Uani 1 1 d D U . . .
H49 H 0.543764 0.805110 0.476089 0.112 Uiso 1 1 calc R U . . .
C50 C 0.5613(6) 0.7457(4) 0.5140(8) 0.074(4) Uani 1 1 d D U . . .
H50 H 0.584173 0.753199 0.563358 0.088 Uiso 1 1 calc R U . . .
C51 C 0.5522(5) 0.7030(4) 0.4930(7) 0.063(3) Uani 1 1 d D U . . .
C52 C 0.5171(5) 0.6949(5) 0.4211(6) 0.065(4) Uani 1 1 d D U . . .
H52 H 0.510049 0.666161 0.406498 0.078 Uiso 1 1 calc R U . . .
C53 C 0.5816(4) 0.6682(4) 0.5434(6) 0.056(3) Uani 1 1 d D U . . .
C54 C 0.6299(4) 0.6754(4) 0.6046(7) 0.058(3) Uani 1 1 d D U . . .
H54 H 0.642446 0.703408 0.616793 0.069 Uiso 1 1 calc R U . . .
C55 C 0.6589(5) 0.6420(4) 0.6467(8) 0.058(3) Uani 1 1 d D U . . .
H55 H 0.690685 0.647878 0.688519 0.070 Uiso 1 1 calc R U . . .
C56 C 0.6437(4) 0.6003(4) 0.6305(7) 0.056(3) Uani 1 1 d D U . . .
C57 C 0.5936(4) 0.5944(4) 0.5713(7) 0.057(3) Uani 1 1 d D U . . .
H57 H 0.580068 0.566670 0.561240 0.069 Uiso 1 1 calc R U . . .
C58 C 0.5646(4) 0.6267(4) 0.5292(7) 0.058(3) Uani 1 1 d D U . . .
H58 H 0.532030 0.620997 0.489132 0.070 Uiso 1 1 calc R U . . .
C59 C 0.7250(4) 0.5661(4) 0.6908(7) 0.052(3) Uani 1 1 d D U . . .
H59 H 0.737127 0.592649 0.687011 0.062 Uiso 1 1 calc R U . . .
C60 C 0.6761(4) 0.5640(4) 0.6694(7) 0.054(3) Uani 1 1 d D U . . .
C61 C 0.6592(5) 0.5263(4) 0.6781(8) 0.066(4) Uani 1 1 d D U . . .
H61 H 0.625455 0.522904 0.661699 0.079 Uiso 1 1 calc R U . . .
C62 C 0.6928(5) 0.4929(4) 0.7117(8) 0.060(3) Uani 1 1 d D U . . .
H62 H 0.682833 0.467358 0.722820 0.072 Uiso 1 1 calc R U . . .
C63 C 0.7397(4) 0.4971(4) 0.7283(7) 0.053(3) Uani 1 1 d D U . . .
C64 C 0.7730(5) 0.4613(4) 0.7492(9) 0.068(4) Uani 1 1 d D U . . .
H64 H 0.764099 0.434737 0.759077 0.082 Uiso 1 1 calc R U . . .
C65 C 0.8485(5) 0.4300(5) 0.7793(10) 0.078(4) Uani 1 1 d D U . . .
H65A H 0.856093 0.423270 0.742583 0.094 Uiso 1 1 calc R U . . .
H65B H 0.834099 0.404630 0.786969 0.094 Uiso 1 1 calc R U . . .
C66 C 0.8947(6) 0.4429(5) 0.8491(9) 0.078(4) Uani 1 1 d D U . . .
H66A H 0.919065 0.419615 0.867666 0.094 Uiso 1 1 calc R U . . .
H66B H 0.887107 0.449418 0.885872 0.094 Uiso 1 1 calc R U . . .
N13 N 0.3629(6) 0.7628(7) 0.1363(9) 0.115(5) Uani 1 1 d . U . . .
N14 N 0.9153(5) 0.4813(4) 0.8347(8) 0.081(4) Uani 1 1 d . U . . .
N15 N 0.5899(5) 0.3967(4) 0.1303(6) 0.065(3) Uani 1 1 d D U . . .
N16 N 0.6442(4) 0.3525(4) 0.2536(5) 0.060(3) Uani 1 1 d D U . . .
N17 N 0.7024(4) 0.2224(4) 0.6963(5) 0.059(3) Uani 1 1 d D U . . .
N18 N 0.7198(4) 0.2229(5) 0.8308(6) 0.070(3) Uani 1 1 d D U . . .
C71 C 0.6013(6) 0.4471(6) 0.0559(8) 0.080(4) Uani 1 1 d D U . . .
H71A H 0.622971 0.427457 0.050684 0.096 Uiso 1 1 calc R U . . .
H71B H 0.584123 0.465381 0.012304 0.096 Uiso 1 1 calc R U . . .
C72 C 0.5632(7) 0.4218(5) 0.0617(8) 0.083(4) Uani 1 1 d D U . . .
H72A H 0.539435 0.441292 0.062162 0.100 Uiso 1 1 calc R U . . .
H72B H 0.544610 0.402676 0.019541 0.100 Uiso 1 1 calc R U . . .
C73 C 0.5859(6) 0.3577(4) 0.1258(7) 0.064(4) Uani 1 1 d D U . . .
H73 H 0.567092 0.344449 0.079555 0.077 Uiso 1 1 calc R U . . .
C74 C 0.6105(5) 0.3318(4) 0.1923(6) 0.060(3) Uani 1 1 d D U . . .
C75 C 0.5997(5) 0.2896(4) 0.1934(7) 0.064(4) Uani 1 1 d D U . . .
H75 H 0.576523 0.275278 0.149699 0.077 Uiso 1 1 calc R U . . .
C76 C 0.6231(5) 0.2686(4) 0.2588(7) 0.058(3) Uani 1 1 d D U . . .
H76 H 0.616153 0.239580 0.260177 0.070 Uiso 1 1 calc R U . . .
C77 C 0.6571(5) 0.2899(4) 0.3239(6) 0.056(3) Uani 1 1 d D U . . .
C78 C 0.6678(4) 0.3319(4) 0.3166(7) 0.051(3) Uani 1 1 d D U . . .
H78 H 0.693120 0.346289 0.358619 0.061 Uiso 1 1 calc R U . . .
C79 C 0.6786(4) 0.2720(4) 0.3966(6) 0.053(3) Uani 1 1 d D U . . .
C80 C 0.7232(5) 0.2888(4) 0.4571(7) 0.062(3) Uani 1 1 d D U . . .
H80 H 0.741689 0.308864 0.449304 0.074 Uiso 1 1 calc R U . . .
C81 C 0.7397(4) 0.2764(4) 0.5267(7) 0.057(3) Uani 1 1 d D U . . .
H81 H 0.769507 0.288032 0.566137 0.068 Uiso 1 1 calc R U . . .
C82 C 0.7139(4) 0.2470(4) 0.5406(6) 0.055(3) Uani 1 1 d D U . . .
C83 C 0.6724(4) 0.2283(4) 0.4797(7) 0.056(3) Uani 1 1 d D U . . .
H83 H 0.655721 0.206383 0.487242 0.067 Uiso 1 1 calc R U . . .
C84 C 0.6552(5) 0.2403(4) 0.4102(7) 0.056(3) Uani 1 1 d D U . . .
H84 H 0.626861 0.226788 0.370871 0.067 Uiso 1 1 calc R U . . .
C85 C 0.6932(4) 0.2262(4) 0.6291(6) 0.052(3) Uani 1 1 d D U . . .
H85 H 0.660700 0.220353 0.588916 0.062 Uiso 1 1 calc R U . . .
C86 C 0.7284(4) 0.2383(4) 0.6155(6) 0.054(3) Uani 1 1 d D U . . .
C87 C 0.7768(5) 0.2446(5) 0.6744(7) 0.070(4) Uani 1 1 d D U . . .
H87 H 0.802108 0.253309 0.667653 0.083 Uiso 1 1 calc R U . . .
C88 C 0.7865(5) 0.2377(6) 0.7439(7) 0.073(4) Uani 1 1 d D U . . .
H88 H 0.819569 0.239013 0.784977 0.087 Uiso 1 1 calc R U . . .
C89 C 0.7490(4) 0.2290(5) 0.7531(7) 0.064(3) Uani 1 1 d D U . . .
C90 C 0.7576(5) 0.2261(6) 0.8257(7) 0.072(4) Uani 1 1 d D U . . .
H90 H 0.790134 0.226506 0.868002 0.086 Uiso 1 1 calc R U . . .
C91 C 0.7265(7) 0.2203(7) 0.9023(8) 0.090(5) Uani 1 1 d D U . . .
H91A H 0.710649 0.244978 0.908919 0.108 Uiso 1 1 calc R U . . .
H91B H 0.762239 0.221188 0.940623 0.108 Uiso 1 1 calc R U . . .
C92 C 0.7047(7) 0.1804(7) 0.9098(10) 0.093(5) Uani 1 1 d D U . . .
H92A H 0.722389 0.155557 0.907788 0.112 Uiso 1 1 calc R U . . .
H92B H 0.707757 0.180206 0.957026 0.112 Uiso 1 1 calc R U . . .
N19 N 0.7046(5) 0.4324(4) 0.2484(6) 0.072(3) Uani 1 1 d D U . . .
N20 N 0.6887(4) 0.4293(3) 0.3550(6) 0.057(3) Uani 1 1 d D U . . .
N21 N 0.6487(4) 0.2947(4) 0.7189(6) 0.058(3) Uani 1 1 d D U . . .
N22 N 0.6017(4) 0.2494(4) 0.7651(7) 0.067(3) Uani 1 1 d D U . . .
C93 C 0.6836(8) 0.4764(6) 0.1441(10) 0.093(5) Uani 1 1 d D U . . .
H93A H 0.699071 0.502088 0.173884 0.112 Uiso 1 1 calc R U . . .
H93B H 0.685017 0.478577 0.100504 0.112 Uiso 1 1 calc R U . . .
C94 C 0.7118(7) 0.4372(6) 0.1879(8) 0.088(5) Uani 1 1 d D U . . .
H94A H 0.699362 0.411834 0.156369 0.105 Uiso 1 1 calc R U . . .
H94B H 0.747429 0.440335 0.207281 0.105 Uiso 1 1 calc R U . . .
C95 C 0.7414(6) 0.4328(5) 0.3115(7) 0.069(4) Uani 1 1 d D U . . .
H95 H 0.773383 0.436668 0.320323 0.083 Uiso 1 1 calc R U . . .
C96 C 0.7356(5) 0.4274(5) 0.3729(7) 0.060(3) Uani 1 1 d D U . . .
C97 C 0.7747(5) 0.4184(5) 0.4434(7) 0.072(4) Uani 1 1 d D U . . .
H97 H 0.807354 0.416367 0.454392 0.087 Uiso 1 1 calc R U . . .
C98 C 0.7660(5) 0.4127(5) 0.4961(8) 0.073(4) Uani 1 1 d D U . . .
H98 H 0.792703 0.407699 0.544656 0.087 Uiso 1 1 calc R U . . .
C99 C 0.7166(4) 0.4142(4) 0.4786(7) 0.059(3) Uani 1 1 d D U . . .
C100 C 0.6808(5) 0.4240(4) 0.4080(6) 0.057(3) Uani 1 1 d D U . . .
H100 H 0.647964 0.427256 0.395826 0.069 Uiso 1 1 calc R U . . .
C101 C 0.7037(4) 0.4053(4) 0.5322(6) 0.055(3) Uani 1 1 d D U . . .
C102 C 0.7362(5) 0.3803(5) 0.5935(7) 0.062(3) Uani 1 1 d D U . . .
H102 H 0.767920 0.372967 0.603982 0.075 Uiso 1 1 calc R U . . .
C103 C 0.7213(5) 0.3667(5) 0.6379(8) 0.063(4) Uani 1 1 d D U . . .
H103 H 0.743288 0.349675 0.678682 0.076 Uiso 1 1 calc R U . . .
C104 C 0.6755(4) 0.3768(4) 0.6260(7) 0.058(3) Uani 1 1 d D U . . .
C105 C 0.6452(5) 0.4038(4) 0.5670(7) 0.061(3) Uani 1 1 d D U . . .
H105 H 0.615160 0.413851 0.559707 0.073 Uiso 1 1 calc R U . . .
C106 C 0.6583(5) 0.4159(4) 0.5197(8) 0.060(3) Uani 1 1 d D U . . .
H106 H 0.635645 0.431760 0.477683 0.072 Uiso 1 1 calc R U . . .
C107 C 0.6687(4) 0.3165(4) 0.6896(7) 0.051(3) Uani 1 1 d D U . . .
H107 H 0.692440 0.303002 0.683734 0.062 Uiso 1 1 calc R U . . .
C108 C 0.6561(5) 0.3583(4) 0.6672(7) 0.062(3) Uani 1 1 d D U . . .
C109 C 0.6243(5) 0.3793(5) 0.6807(9) 0.069(4) Uani 1 1 d D U . . .
H109 H 0.615694 0.408076 0.667624 0.083 Uiso 1 1 calc R U . . .
C110 C 0.6050(5) 0.3558(5) 0.7149(9) 0.073(4) Uani 1 1 d D U . . .
H110 H 0.583671 0.369116 0.726043 0.088 Uiso 1 1 calc R U . . .
C111 C 0.6171(5) 0.3147(4) 0.7316(9) 0.067(4) Uani 1 1 d D U . . .
C112 C 0.5946(6) 0.2889(5) 0.7608(9) 0.072(4) Uani 1 1 d D U . . .
H112 H 0.575133 0.301363 0.776191 0.087 Uiso 1 1 calc R U . . .
C113 C 0.5798(7) 0.2219(6) 0.7945(10) 0.093(5) Uani 1 1 d D U . . .
H11A H 0.559660 0.199574 0.758829 0.112 Uiso 1 1 calc R U . . .
H11B H 0.557902 0.238825 0.803380 0.112 Uiso 1 1 calc R U . . .
C114 C 0.6199(7) 0.2022(7) 0.8639(9) 0.091(5) Uani 1 1 d D U . . .
H11C H 0.638367 0.224439 0.900717 0.110 Uiso 1 1 calc R U . . .
H11D H 0.605312 0.182789 0.882375 0.110 Uiso 1 1 calc R U . . .
N23 N 0.6033(5) 0.4835(4) 0.2200(7) 0.069(3) Uani 1 1 d D U . . .
N24 N 0.5743(4) 0.4155(3) 0.2570(6) 0.055(3) Uani 1 1 d D U . . .
N25 N 0.5890(4) 0.2216(3) 0.6125(6) 0.060(3) Uani 1 1 d D U . . .
N26 N 0.6301(4) 0.1590(4) 0.7117(6) 0.066(3) Uani 1 1 d D U . . .
C115 C 0.6074(9) 0.5115(6) 0.1191(9) 0.095(5) Uani 1 1 d D U . . .
H11E H 0.571361 0.508140 0.084055 0.114 Uiso 1 1 calc R U . . .
H11F H 0.618812 0.535220 0.102631 0.114 Uiso 1 1 calc R U . . .
C116 C 0.6181(8) 0.5213(5) 0.1945(9) 0.088(5) Uani 1 1 d D U . . .
H11G H 0.653740 0.527288 0.228830 0.105 Uiso 1 1 calc R U . . .
H11H H 0.599179 0.546505 0.192252 0.105 Uiso 1 1 calc R U . . .
C117 C 0.5679(6) 0.4882(4) 0.2272(9) 0.071(4) Uani 1 1 d D U . . .
H117 H 0.551613 0.514680 0.216807 0.086 Uiso 1 1 calc R U . . .
C118 C 0.5516(5) 0.4524(4) 0.2521(8) 0.063(3) Uani 1 1 d D U . . .
C119 C 0.5190(6) 0.4557(5) 0.2721(9) 0.070(4) Uani 1 1 d D U . . .
H119 H 0.501913 0.481619 0.264198 0.084 Uiso 1 1 calc R U . . .
C120 C 0.5103(5) 0.4230(4) 0.3029(8) 0.064(3) Uani 1 1 d D U . . .
H120 H 0.488206 0.425998 0.318364 0.077 Uiso 1 1 calc R U . . .
C121 C 0.5347(4) 0.3842(4) 0.3118(7) 0.051(3) Uani 1 1 d D U . . .
C122 C 0.5647(5) 0.3831(4) 0.2853(7) 0.055(3) Uani 1 1 d D U . . .
H122 H 0.579765 0.356825 0.287694 0.066 Uiso 1 1 calc R U . . .
C123 C 0.5317(4) 0.3481(4) 0.3515(6) 0.050(3) Uani 1 1 d D U . . .
C124 C 0.5311(5) 0.3542(5) 0.4149(7) 0.060(3) Uani 1 1 d D U . . .
H124 H 0.527564 0.382003 0.427595 0.072 Uiso 1 1 calc R U . . .
C125 C 0.5355(5) 0.3218(4) 0.4574(7) 0.058(3) Uani 1 1 d D U . . .
H125 H 0.535071 0.327441 0.499335 0.070 Uiso 1 1 calc R U . . .
C126 C 0.5406(5) 0.2795(4) 0.4417(7) 0.056(3) Uani 1 1 d D U . . .
C127 C 0.5394(5) 0.2735(4) 0.3772(6) 0.057(3) Uani 1 1 d D U . . .
H127 H 0.541044 0.245618 0.362652 0.068 Uiso 1 1 calc R U . . .
C128 C 0.5360(5) 0.3072(4) 0.3351(7) 0.055(3) Uani 1 1 d D U . . .
H128 H 0.536746 0.301872 0.293325 0.066 Uiso 1 1 calc R U . . .
C129 C 0.5740(4) 0.2517(4) 0.5640(6) 0.053(3) Uani 1 1 d D U . . .
H129 H 0.579801 0.280125 0.580437 0.064 Uiso 1 1 calc R U . . .
C130 C 0.5503(4) 0.2445(4) 0.4905(6) 0.052(3) Uani 1 1 d D U . . .
C131 C 0.5405(5) 0.2028(4) 0.4672(7) 0.058(3) Uani 1 1 d D U . . .
H131 H 0.523736 0.196376 0.416960 0.070 Uiso 1 1 calc R U . . .
C132 C 0.5556(6) 0.1700(5) 0.5190(7) 0.068(4) Uani 1 1 d D U . . .
H132 H 0.549109 0.141243 0.504411 0.082 Uiso 1 1 calc R U . . .
C133 C 0.5796(5) 0.1809(4) 0.5894(7) 0.065(3) Uani 1 1 d D U . . .
C134 C 0.5984(6) 0.1489(5) 0.6461(8) 0.073(4) Uani 1 1 d D U . . .
H134 H 0.587070 0.120562 0.634122 0.088 Uiso 1 1 calc R U . . .
C135 C 0.6482(7) 0.1257(6) 0.7673(9) 0.087(5) Uani 1 1 d D U . . .
H13A H 0.684402 0.122677 0.791499 0.105 Uiso 1 1 calc R U . . .
H13B H 0.632693 0.098457 0.743763 0.105 Uiso 1 1 calc R U . . .
C136 C 0.6368(7) 0.1357(7) 0.8230(10) 0.089(5) Uani 1 1 d D U . . .
H13C H 0.600783 0.133555 0.800755 0.107 Uiso 1 1 calc R U . . .
H13D H 0.653443 0.114975 0.863077 0.107 Uiso 1 1 calc R U . . .
N27 N 0.6320(6) 0.4739(4) 0.1221(7) 0.074(3) Uani 1 1 d . U . . .
N28 N 0.6537(5) 0.1787(6) 0.8518(8) 0.083(4) Uani 1 1 d . U . . .
Sb1 Sb 0.4690(4) 0.5744(4) 0.0882(7) 0.109(4) Uani 0.3 1 d D U P A 1
F1 F 0.4638(11) 0.6027(9) 0.0136(13) 0.111(12) Uiso 0.3 1 d D U P A 1
F2 F 0.4718(9) 0.5453(7) 0.1647(11) 0.066(7) Uiso 0.3 1 d D U P A 1
F3 F 0.4062(9) 0.5506(8) 0.0260(12) 0.080(9) Uiso 0.3 1 d D U P A 1
F4 F 0.5295(8) 0.5972(8) 0.1526(12) 0.082(9) Uiso 0.3 1 d D U P A 1
F5 F 0.4971(10) 0.5291(8) 0.0731(15) 0.098(12) Uiso 0.3 1 d D U P A 1
F6 F 0.4392(9) 0.6190(7) 0.1056(14) 0.091(9) Uiso 0.3 1 d D U P A 1
Sb1' Sb 0.4485(5) 0.5689(4) 0.0882(7) 0.121(4) Uani 0.3 1 d D U P B 2
F1' F 0.4423(12) 0.6068(9) 0.0218(15) 0.091(9) Uiso 0.3 1 d D U P B 2
F2' F 0.4476(12) 0.5310(9) 0.1522(15) 0.088(9) Uiso 0.3 1 d D U P B 2
F3' F 0.3866(9) 0.5439(8) 0.0196(13) 0.063(7) Uiso 0.3 1 d D U P B 2
F4' F 0.5063(8) 0.5924(8) 0.1580(12) 0.058(6) Uiso 0.3 1 d D U P B 2
F5' F 0.4807(13) 0.5310(9) 0.0657(18) 0.084(10) Uiso 0.3 1 d D U P B 2
F6' F 0.4127(10) 0.6054(8) 0.1089(15) 0.073(8) Uiso 0.3 1 d D U P B 2
Sb2 Sb 0.7963(4) 0.3490(3) 0.8940(6) 0.096(3) Uani 0.4 1 d D U P C 1
F7 F 0.8466(9) 0.3808(8) 0.9055(14) 0.124(11) Uiso 0.4 1 d D U P C 1
F8 F 0.7458(8) 0.3139(7) 0.8808(12) 0.092(8) Uiso 0.4 1 d D U P C 1
F9 F 0.7519(9) 0.3909(7) 0.8444(15) 0.158(13) Uiso 0.4 1 d D U P C 1
F10 F 0.8400(9) 0.3038(8) 0.9388(15) 0.183(16) Uiso 0.4 1 d D U P C 1
F11 F 0.7845(9) 0.3286(8) 0.8057(10) 0.097(9) Uiso 0.4 1 d D U P C 1
F12 F 0.8081(10) 0.3660(9) 0.9809(11) 0.125(11) Uiso 0.4 1 d D U P C 1
Sb2' Sb 0.7840(4) 0.3612(3) 0.8958(6) 0.081(2) Uani 0.4 1 d D U P D 2
F7' F 0.8323(10) 0.3967(10) 0.9090(17) 0.113(10) Uiso 0.4 1 d D U P D 2
F8' F 0.7289(9) 0.3305(8) 0.8774(14) 0.092(8) Uiso 0.4 1 d D U P D 2
F9' F 0.7396(13) 0.4040(11) 0.844(2) 0.165(14) Uiso 0.4 1 d D U P D 2
F10' F 0.8266(14) 0.3171(11) 0.939(2) 0.189(17) Uiso 0.4 1 d D U P D 2
F11' F 0.7757(11) 0.3458(11) 0.8089(13) 0.111(9) Uiso 0.4 1 d D U P D 2
F12' F 0.7897(15) 0.3818(12) 0.9780(16) 0.150(13) Uiso 0.4 1 d D U P D 2
Sb3 Sb 0.22542(7) 0.60933(7) 0.09846(8) 0.1047(7) Uani 0.8 1 d D . P . .
F13 F 0.1867(12) 0.5671(9) 0.1049(18) 0.100(9) Uiso 0.392(4) 1 d D U P E 1
F14 F 0.2462(9) 0.6642(5) 0.0917(13) 0.075(6) Uiso 0.392(4) 1 d D U P E 1
F13' F 0.2083(12) 0.5549(6) 0.1155(16) 0.091(8) Uiso 0.408(4) 1 d D U P E 2
F14' F 0.2669(8) 0.6466(7) 0.0871(12) 0.074(6) Uiso 0.408(4) 1 d D U P E 2
F15 F 0.2178(9) 0.5846(7) 0.0161(9) 0.151(7) Uani 0.8 1 d D . P E .
F16 F 0.2339(8) 0.6333(6) 0.1801(7) 0.138(7) Uani 0.8 1 d D . P E .
F17 F 0.2893(7) 0.5856(7) 0.1607(10) 0.144(7) Uani 0.8 1 d D . P E .
F18 F 0.1630(8) 0.6323(9) 0.0419(14) 0.224(14) Uani 0.8 1 d D . P E .
Sb4 Sb 0.55895(7) 0.32896(7) 0.91362(8) 0.0937(6) Uani 0.75 1 d D . P . .
F19 F 0.5062(8) 0.3090(10) 0.8285(12) 0.086(8) Uiso 0.407(17) 1 d D U P F 1
F20 F 0.6103(8) 0.3508(9) 1.0027(13) 0.082(8) Uiso 0.407(17) 1 d D U P F 1
F21 F 0.5281(10) 0.3844(8) 0.8963(13) 0.080(7) Uiso 0.407(17) 1 d D U P F 1
F22 F 0.5908(10) 0.2772(8) 0.9342(13) 0.089(7) Uiso 0.407(17) 1 d D U P F 1
F23 F 0.5319(11) 0.3092(8) 0.9651(14) 0.088(8) Uiso 0.407(17) 1 d D U P F 1
F24 F 0.5851(13) 0.3506(9) 0.8643(18) 0.104(9) Uiso 0.407(17) 1 d D U P F 1
F19' F 0.5117(11) 0.2872(12) 0.8463(17) 0.097(10) Uiso 0.343(17) 1 d D U P F 2
F20' F 0.6079(11) 0.3650(11) 0.980(2) 0.102(11) Uiso 0.343(17) 1 d D U P F 2
F21' F 0.5121(9) 0.3663(9) 0.8951(13) 0.066(7) Uiso 0.343(17) 1 d D U P F 2
F22' F 0.6086(10) 0.2910(10) 0.9250(16) 0.086(9) Uiso 0.343(17) 1 d D U P F 2
F23' F 0.5642(18) 0.2978(12) 0.9889(19) 0.137(12) Uiso 0.343(17) 1 d D U P F 2
F24' F 0.5593(15) 0.3532(10) 0.8359(17) 0.097(10) Uiso 0.343(17) 1 d D U P F 2
Sb5 Sb 0.78106(15) 0.30331(14) 0.2847(3) 0.1028(12) Uani 0.4 1 d D . P G 1
F25 F 0.7131(9) 0.3129(10) 0.2193(15) 0.136(12) Uiso 0.4 1 d D U P G 1
F26 F 0.7851(11) 0.2966(10) 0.2043(14) 0.150(13) Uiso 0.4 1 d D U P G 1
F27 F 0.8461(8) 0.2912(7) 0.3441(12) 0.088(6) Uiso 0.4 1 d D U P G 1
F28 F 0.7934(10) 0.3586(8) 0.2851(16) 0.138(9) Uiso 0.4 1 d D U P G 1
F29 F 0.7735(11) 0.3073(10) 0.3582(14) 0.156(11) Uiso 0.4 1 d D U P G 1
F30 F 0.7666(11) 0.2455(8) 0.2773(17) 0.176(15) Uiso 0.4 1 d D U P G 1
S1B S 0.8117(8) 0.3143(7) 0.3382(11) 0.120(5) Uani 0.35 1 d D U P H 2
F1B F 0.7651(17) 0.3040(14) 0.187(2) 0.145(13) Uiso 0.35 1 d D U P H 2
O1B O 0.816(2) 0.2742(11) 0.336(3) 0.146(11) Uiso 0.35 1 d D U P H 2
O2B O 0.8504(14) 0.3470(14) 0.351(2) 0.136(11) Uiso 0.35 1 d D U P H 2
O3B O 0.7811(14) 0.3368(13) 0.357(2) 0.110(10) Uiso 0.35 1 d D U P H 2
C1B C 0.7626(12) 0.3313(13) 0.2279(17) 0.150(12) Uiso 0.35 1 d D U P H 2
F2B F 0.7167(11) 0.3339(12) 0.2098(18) 0.107(10) Uiso 0.35 1 d D U P H 2
F3B F 0.7856(17) 0.3670(13) 0.235(2) 0.168(14) Uiso 0.35 1 d D U P H 2
Sb6 Sb 0.54245(17) 0.12907(16) 0.3144(3) 0.1024(15) Uani 0.35 1 d D . P I 1
F31 F 0.5870(12) 0.1196(11) 0.2923(19) 0.157(12) Uiso 0.35 1 d D U P I 1
F32 F 0.5388(11) 0.1859(8) 0.2922(16) 0.107(10) Uiso 0.35 1 d D U P I 1
F33 F 0.4961(9) 0.1387(9) 0.3391(15) 0.086(8) Uiso 0.35 1 d D U P I 1
F34 F 0.5918(11) 0.1418(11) 0.4092(15) 0.139(13) Uiso 0.35 1 d D U P I 1
F35 F 0.5448(13) 0.0729(9) 0.3402(19) 0.155(13) Uiso 0.35 1 d D U P I 1
F36 F 0.4913(11) 0.1176(10) 0.2224(14) 0.134(10) Uiso 0.35 1 d D U P I 1
S1D S 0.5397(13) 0.1430(10) 0.2650(17) 0.146(8) Uiso 0.3 1 d D U P J 2
C1D C 0.5254(17) 0.1023(13) 0.327(2) 0.132(10) Uiso 0.3 1 d D U P J 2
F1D F 0.5682(17) 0.0820(16) 0.374(3) 0.150(13) Uiso 0.3 1 d D U P J 2
O1D O 0.5656(19) 0.1196(16) 0.245(3) 0.126(13) Uiso 0.3 1 d D U P J 2
O3D O 0.560(2) 0.1778(14) 0.315(3) 0.122(13) Uiso 0.3 1 d D U P J 2
O2D O 0.4890(16) 0.1491(19) 0.206(2) 0.148(14) Uiso 0.3 1 d D U P J 2
F2D F 0.497(2) 0.0708(15) 0.289(3) 0.182(17) Uiso 0.3 1 d D U P J 2
F3D F 0.5049(18) 0.1223(15) 0.356(3) 0.131(13) Uiso 0.3 1 d D U P J 2
C1F C 0.6009(15) 0.1277(17) 0.381(2) 0.153(15) Uiso 0.3 1 d D U P K 3
S1F S 0.5391(14) 0.1405(13) 0.2831(18) 0.139(8) Uiso 0.3 1 d D U P K 3
F3F F 0.5971(17) 0.1355(16) 0.437(2) 0.125(13) Uiso 0.3 1 d D U P K 3
F2F F 0.637(2) 0.153(2) 0.391(4) 0.24(3) Uiso 0.3 1 d D U P K 3
F1F F 0.616(3) 0.0886(18) 0.385(4) 0.25(3) Uiso 0.3 1 d D U P K 3
O1F O 0.5057(17) 0.1484(17) 0.306(3) 0.126(17) Uiso 0.3 1 d D U P K 3
O2F O 0.528(2) 0.1035(16) 0.241(3) 0.15(2) Uiso 0.3 1 d D U P K 3
O3F O 0.549(3) 0.1785(18) 0.258(4) 0.20(3) Uiso 0.3 1 d D U P K 3
Sb7 Sb 0.500000 0.47106(4) 0.500000 0.0535(4) Uani 1 2 d DS T P . .
F37 F 0.500000 0.5308(4) 0.500000 0.142(9) Uani 1 2 d DS TU P L .
F39 F 0.500000 0.4133(5) 0.500000 0.207(16) Uani 1 2 d DS T P L .
F40 F 0.4607(12) 0.4966(11) 0.4098(12) 0.170(13) Uiso 0.48(2) 1 d D U P L 1
F38 F 0.5525(6) 0.4688(6) 0.4875(12) 0.073(6) Uiso 0.48(2) 1 d D U P L 1
F40' F 0.4986(9) 0.4701(8) 0.4153(9) 0.107(8) Uiso 0.52(2) 1 d D U P L 2
F38' F 0.5668(5) 0.4747(7) 0.5344(14) 0.095(7) Uiso 0.52(2) 1 d D U P L 2
Sb8 Sb 0.7661(2) 0.58257(18) 0.3192(3) 0.1205(16) Uani 0.35 1 d D . P M 1
F43 F 0.7689(10) 0.5279(8) 0.3440(15) 0.095(10) Uiso 0.35 1 d D U P M 1
F44 F 0.7955(11) 0.5981(9) 0.4174(14) 0.122(10) Uiso 0.35 1 d D U P M 1
F45 F 0.7084(8) 0.5909(8) 0.3043(14) 0.100(9) Uiso 0.35 1 d D U P M 1
F46 F 0.8320(10) 0.5759(10) 0.3447(18) 0.153(12) Uiso 0.35 1 d D U P M 1
F47 F 0.7706(11) 0.6378(8) 0.2997(16) 0.127(11) Uiso 0.35 1 d D U P M 1
F48 F 0.7437(12) 0.5687(10) 0.2286(14) 0.159(14) Uiso 0.35 1 d D U P M 1
S1C S 0.7923(11) 0.5491(9) 0.3250(16) 0.135(8) Uiso 0.25 1 d D U P N 2
O3C O 0.7538(18) 0.5276(15) 0.321(3) 0.091(13) Uiso 0.25 1 d D U P N 2
O1C O 0.8399(16) 0.5339(18) 0.359(3) 0.131(16) Uiso 0.25 1 d D U P N 2
C1C C 0.7944(17) 0.5989(12) 0.386(2) 0.117(15) Uiso 0.25 1 d D U P N 2
O2C O 0.776(3) 0.571(2) 0.256(2) 0.155(16) Uiso 0.25 1 d D U P N 2
F1C F 0.8163(15) 0.5892(12) 0.4550(18) 0.087(10) Uiso 0.25 1 d D U P N 2
F2C F 0.8109(18) 0.6345(12) 0.378(3) 0.123(12) Uiso 0.25 1 d D U P N 2
F3C F 0.7466(16) 0.6039(17) 0.364(3) 0.152(14) Uiso 0.25 1 d D U P N 2
Sb9 Sb 0.8970(3) 0.3530(2) 0.6494(5) 0.127(3) Uani 0.3 1 d D U P O 1
F49 F 0.9389(16) 0.3656(14) 0.618(3) 0.186(13) Uiso 0.3 1 d D U P O 1
F51 F 0.8801(15) 0.4105(12) 0.638(2) 0.135(13) Uiso 0.3 1 d D U P O 1
F52 F 0.8449(15) 0.3454(14) 0.551(2) 0.190(13) Uiso 0.3 1 d D U P O 1
F50 F 0.9122(17) 0.2982(13) 0.657(3) 0.180(12) Uiso 0.3 1 d D U P O 1
F53 F 0.8526(16) 0.3436(14) 0.676(3) 0.177(11) Uiso 0.3 1 d D U P O 1
F54 F 0.9476(15) 0.3636(14) 0.744(2) 0.169(11) Uiso 0.3 1 d D U P O 1
Sb9' Sb 0.9075(7) 0.3402(5) 0.7042(11) 0.152(6) Uani 0.15 1 d D U P P 2
F49' F 0.938(3) 0.295(2) 0.767(4) 0.163(15) Uiso 0.15 1 d D U P P 2
F50' F 0.941(3) 0.377(2) 0.781(4) 0.166(14) Uiso 0.15 1 d D U P P 2
F52' F 0.872(3) 0.304(2) 0.629(4) 0.181(12) Uiso 0.15 1 d D U P P 2
F53' F 0.857(3) 0.338(3) 0.724(5) 0.176(14) Uiso 0.15 1 d D U P P 2
F51' F 0.875(3) 0.386(2) 0.643(4) 0.156(12) Uiso 0.15 1 d D U P P 2
F54' F 0.957(3) 0.343(3) 0.687(5) 0.175(12) Uiso 0.15 1 d D U P P 2
S1E S 0.8760(12) 0.3420(12) 0.6542(18) 0.183(9) Uiso 0.35 1 d D U P Q 3
C1E C 0.9441(15) 0.3409(15) 0.751(2) 0.169(11) Uiso 0.35 1 d D U P Q 3
O1E O 0.892(2) 0.322(2) 0.609(3) 0.185(12) Uiso 0.35 1 d D U P Q 3
O3E O 0.8469(19) 0.3134(18) 0.662(3) 0.172(13) Uiso 0.35 1 d D U P Q 3
O2E O 0.870(2) 0.3861(14) 0.650(3) 0.147(11) Uiso 0.35 1 d D U P Q 3
F2E F 0.9576(18) 0.3022(14) 0.771(3) 0.168(13) Uiso 0.35 1 d D U P Q 3
F1E F 0.9353(19) 0.3599(17) 0.796(2) 0.165(12) Uiso 0.35 1 d D U P Q 3
F3E F 0.9711(16) 0.3634(16) 0.736(3) 0.162(11) Uiso 0.35 1 d D U P Q 3
S1G S 0.898(2) 0.342(2) 0.642(3) 0.180(10) Uiso 0.2 1 d D U P R 4
C1G C 0.920(2) 0.321(2) 0.744(3) 0.174(9) Uiso 0.2 1 d D U P R 4
O3G O 0.915(4) 0.383(2) 0.654(5) 0.165(11) Uiso 0.2 1 d D U P R 4
F2G F 0.911(3) 0.350(2) 0.778(4) 0.170(12) Uiso 0.2 1 d D U P R 4
O1G O 0.845(2) 0.332(3) 0.603(4) 0.175(12) Uiso 0.2 1 d D U P R 4
F1G F 0.968(2) 0.312(3) 0.782(4) 0.170(12) Uiso 0.2 1 d D U P R 4
O2G O 0.923(4) 0.312(3) 0.624(5) 0.174(14) Uiso 0.2 1 d D U P R 4
F3G F 0.896(3) 0.287(2) 0.742(4) 0.176(14) Uiso 0.2 1 d D U P R 4
N1S N 1.009(4) 0.681(3) 0.907(5) 0.19(3) Uiso 0.32(3) 1 d D U P S 1
C2S C 0.942(4) 0.701(4) 0.932(7) 0.18(2) Uiso 0.32(3) 1 d D U P S 1
H2S1 H 0.911370 0.685659 0.912764 0.271 Uiso 0.32(3) 1 d R U P S 1
H2S2 H 0.935495 0.731417 0.923299 0.271 Uiso 0.32(3) 1 d R U P S 1
H2S3 H 0.964491 0.695796 0.983923 0.271 Uiso 0.32(3) 1 d R U P S 1
C1S C 0.973(4) 0.684(4) 0.906(6) 0.20(3) Uiso 0.32(3) 1 d D U P S 1
C1A C 0.8708(15) 0.7187(14) 0.920(3) 0.143(13) Uiso 0.68(3) 1 d D U P S 2
N1A N 0.9056(14) 0.7064(12) 0.923(2) 0.145(12) Uiso 0.68(3) 1 d D U P S 2
C2A C 0.8289(15) 0.7430(14) 0.911(3) 0.144(15) Uiso 0.68(3) 1 d D U P S 2
H2A1 H 0.836463 0.773289 0.914550 0.216 Uiso 0.68(3) 1 calc R U P S 2
H2A2 H 0.823067 0.734986 0.948184 0.216 Uiso 0.68(3) 1 calc R U P S 2
H2A3 H 0.799305 0.737043 0.862652 0.216 Uiso 0.68(3) 1 calc R U P S 2
N2S N 0.9233(18) 0.3083(13) 0.909(3) 0.140(15) Uiso 0.50(2) 1 d D U P T 1
C3S C 0.918(2) 0.2749(14) 0.926(3) 0.125(15) Uiso 0.50(2) 1 d D U P T 1
C4S C 0.8985(18) 0.2326(13) 0.921(3) 0.109(13) Uiso 0.50(2) 1 d D U P T 1
N2A N 0.895(2) 0.1994(16) 0.915(3) 0.093(14) Uiso 0.29(2) 1 d D U P U 2
C3A C 0.878(2) 0.1669(16) 0.894(3) 0.077(12) Uiso 0.29(2) 1 d D U P U 2
C4A C 0.843(2) 0.1309(17) 0.867(4) 0.085(14) Uiso 0.29(2) 1 d D U P U 2
N2B N 0.813(3) 0.146(3) 0.921(4) 0.091(18) Uiso 0.20(2) 1 d D U P V 3
C3B C 0.841(3) 0.135(3) 0.906(5) 0.073(14) Uiso 0.20(2) 1 d D U P V 3
C4B C 0.868(3) 0.135(3) 0.870(5) 0.073(16) Uiso 0.20(2) 1 d D U P V 3
N3S N 0.934(2) 0.4005(18) 1.084(3) 0.187(19) Uiso 0.59(3) 1 d D U P W -1
C5S C 0.956(2) 0.3955(18) 1.057(3) 0.151(15) Uiso 0.59(3) 1 d D U P W -1
C6S C 0.9758(18) 0.4017(16) 1.013(3) 0.135(15) Uiso 0.59(3) 1 d D U P W -1
H6S1 H 0.966742 0.429916 0.990835 0.202 Uiso 0.59(3) 1 calc R U P W -1
H6S2 H 0.962256 0.380268 0.974485 0.202 Uiso 0.59(3) 1 calc R U P W -1
H6S3 H 1.011858 0.399180 1.043155 0.202 Uiso 0.59(3) 1 calc R U P W -1
N3A N 0.972(3) 0.272(2) 1.036(4) 0.20(3) Uiso 0.41(3) 1 d D U P W 2
C5A C 0.972(3) 0.301(2) 1.071(4) 0.15(2) Uiso 0.41(3) 1 d D U P W 2
C6A C 0.962(3) 0.344(2) 1.083(4) 0.158(19) Uiso 0.41(3) 1 d D U P W 2
H6A1 H 0.962508 0.363703 1.049428 0.238 Uiso 0.41(3) 1 calc R U P W 2
H6A2 H 0.986570 0.352715 1.133204 0.238 Uiso 0.41(3) 1 calc R U P W 2
H6A3 H 0.928867 0.344951 1.075539 0.238 Uiso 0.41(3) 1 calc R U P W 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.101(13) . ?
Zn1 N5 2.115(17) . ?
Zn1 N9 2.121(18) . ?
Zn1 N2 2.291(14) . ?
Zn1 N6 2.321(13) . ?
Zn1 N10 2.350(11) . ?
Zn2 N8 2.058(12) . ?
Zn2 N12 2.124(12) . ?
Zn2 N4 2.146(14) . ?
Zn2 N11 2.275(11) . ?
Zn2 N7 2.323(11) . ?
Zn2 N3 2.327(12) . ?
Zn3 N15 2.066(11) . ?
Zn3 N23 2.079(13) . ?
Zn3 N19 2.081(14) . ?
Zn3 N20 2.306(10) . ?
Zn3 N16 2.317(12) . ?
Zn3 N24 2.354(11) . ?
Zn4 N26 2.083(13) . ?
Zn4 N18 2.092(11) . ?
Zn4 N22 2.119(13) . ?
Zn4 N21 2.317(12) . ?
Zn4 N25 2.325(10) . ?
Zn4 N17 2.346(11) . ?
N1 C3 1.239(16) . ?
N1 C2 1.472(18) . ?
N2 C8 1.327(15) . ?
N2 C4 1.343(15) . ?
N3 C15 1.337(15) . ?
N3 C19 1.355(15) . ?
N4 C20 1.255(17) . ?
N4 C21 1.464(17) . ?
C1 N13 1.47(3) . ?
C1 C2 1.553(19) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.488(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(17) . ?
C5 C6 1.338(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(16) . ?
C7 C9 1.473(16) . ?
C8 H8 0.9500 . ?
C9 C14 1.362(15) . ?
C9 C10 1.411(16) . ?
C10 C11 1.359(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(16) . ?
C12 C16 1.466(16) . ?
C13 C14 1.376(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.365(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(16) . ?
C17 C18 1.401(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.476(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.471(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N14 1.44(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N5 C25 1.219(18) . ?
N5 C24 1.462(17) . ?
N6 C30 1.301(15) . ?
N6 C26 1.332(16) . ?
N7 C37 1.344(14) . ?
N7 C41 1.348(14) . ?
N8 C42 1.274(15) . ?
N8 C43 1.474(16) . ?
C23 N13 1.46(3) . ?
C23 C24 1.54(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.469(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(18) . ?
C27 C28 1.350(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(17) . ?
C29 C31 1.459(15) . ?
C30 H30 0.9500 . ?
C31 C36 1.392(16) . ?
C31 C32 1.417(17) . ?
C32 C33 1.347(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(15) . ?
C34 C38 1.485(15) . ?
C35 C36 1.366(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.379(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(15) . ?
C39 C40 1.415(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.361(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.484(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.478(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N14 1.49(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N9 C47 1.249(18) . ?
N9 C46 1.462(17) . ?
N10 C52 1.318(15) . ?
N10 C48 1.346(16) . ?
N11 C59 1.332(14) . ?
N11 C63 1.364(14) . ?
N12 C64 1.268(15) . ?
N12 C65 1.462(16) . ?
C45 N13 1.46(3) . ?
C45 C46 1.56(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.490(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(17) . ?
C49 C50 1.353(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.408(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(15) . ?
C51 C53 1.480(15) . ?
C52 H52 0.9500 . ?
C53 C58 1.390(15) . ?
C53 C54 1.415(15) . ?
C54 C55 1.379(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(15) . ?
C55 H55 0.9500 . ?
C56 C57 1.432(15) . ?
C56 C60 1.472(15) . ?
C57 C58 1.355(16) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.385(15) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(15) . ?
C61 C62 1.404(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.361(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.453(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.496(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N14 1.50(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N15 C73 1.242(15) . ?
N15 C72 1.492(16) . ?
N16 C78 1.332(14) . ?
N16 C74 1.352(14) . ?
N17 C85 1.347(14) . ?
N17 C89 1.348(14) . ?
N18 C90 1.293(15) . ?
N18 C91 1.469(15) . ?
C71 N27 1.50(2) . ?
C71 C72 1.536(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.476(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(16) . ?
C75 C76 1.376(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.410(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.406(15) . ?
C77 C79 1.466(15) . ?
C78 H78 0.9500 . ?
C79 C84 1.387(15) . ?
C79 C80 1.426(15) . ?
C80 C81 1.376(16) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(16) . ?
C81 H81 0.9500 . ?
C82 C83 1.407(15) . ?
C82 C86 1.475(15) . ?
C83 C84 1.365(16) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.384(15) . ?
C85 H85 0.9500 . ?
C86 C87 1.398(15) . ?
C87 C88 1.403(17) . ?
C87 H87 0.9500 . ?
C88 C89 1.366(16) . ?
C88 H88 0.9500 . ?
C89 C90 1.471(16) . ?
C90 H90 0.9500 . ?
C91 C92 1.499(19) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 N28 1.43(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
N19 C95 1.239(16) . ?
N19 C94 1.485(16) . ?
N20 C100 1.337(15) . ?
N20 C96 1.344(14) . ?
N21 C107 1.330(14) . ?
N21 C111 1.357(14) . ?
N22 C112 1.263(16) . ?
N22 C113 1.480(17) . ?
C93 N27 1.46(2) . ?
C93 C94 1.531(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.478(16) . ?
C95 H95 0.9500 . ?
C96 C97 1.393(16) . ?
C97 C98 1.350(17) . ?
C97 H97 0.9500 . ?
C98 C99 1.426(16) . ?
C98 H98 0.9500 . ?
C99 C100 1.373(15) . ?
C99 C101 1.481(15) . ?
C100 H100 0.9500 . ?
C101 C106 1.380(15) . ?
C101 C102 1.414(15) . ?
C102 C103 1.377(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.409(15) . ?
C104 C108 1.481(15) . ?
C105 C106 1.380(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.393(15) . ?
C107 H107 0.9500 . ?
C108 C109 1.388(16) . ?
C109 C110 1.423(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.352(16) . ?
C110 H110 0.9500 . ?
C111 C112 1.460(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.496(19) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 N28 1.46(2) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
N23 C117 1.250(16) . ?
N23 C116 1.509(17) . ?
N24 C122 1.322(14) . ?
N24 C118 1.351(14) . ?
N25 C129 1.310(14) . ?
N25 C133 1.357(15) . ?
N26 C134 1.272(15) . ?
N26 C135 1.471(16) . ?
C115 N27 1.42(2) . ?
C115 C116 1.532(18) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 C118 1.477(16) . ?
C117 H117 0.9500 . ?
C118 C119 1.354(16) . ?
C119 C120 1.352(16) . ?
C119 H119 0.9500 . ?
C120 C121 1.415(15) . ?
C120 H120 0.9500 . ?
C121 C122 1.382(15) . ?
C121 C123 1.475(15) . ?
C122 H122 0.9500 . ?
C123 C128 1.372(15) . ?
C123 C124 1.422(15) . ?
C124 C125 1.343(16) . ?
C124 H124 0.9500 . ?
C125 C126 1.412(15) . ?
C125 H125 0.9500 . ?
C126 C127 1.415(15) . ?
C126 C130 1.454(15) . ?
C127 C128 1.377(16) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.378(15) . ?
C129 H129 0.9500 . ?
C130 C131 1.388(15) . ?
C131 C132 1.417(16) . ?
C131 H131 0.9500 . ?
C132 C133 1.345(16) . ?
C132 H132 0.9500 . ?
C133 C134 1.457(16) . ?
C134 H134 0.9500 . ?
C135 C136 1.497(18) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 N28 1.47(3) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
Sb1 F1 1.80(2) . ?
Sb1 F4 1.82(2) . ?
Sb1 F5 1.82(2) . ?
Sb1 F6 1.86(2) . ?
Sb1 F3 1.88(2) . ?
Sb1 F2 1.88(2) . ?
Sb1' F4' 1.81(2) . ?
Sb1' F1' 1.82(2) . ?
Sb1' F5' 1.83(2) . ?
Sb1' F6' 1.86(2) . ?
Sb1' F2' 1.86(2) . ?
Sb1' F3' 1.90(2) . ?
Sb2 F7 1.810(17) . ?
Sb2 F9 1.817(19) . ?
Sb2 F12 1.820(17) . ?
Sb2 F8 1.865(15) . ?
Sb2 F10 1.867(19) . ?
Sb2 F11 1.879(16) . ?
Sb2' F7' 1.81(2) . ?
Sb2' F10' 1.82(3) . ?
Sb2' F12' 1.84(2) . ?
Sb2' F9' 1.84(3) . ?
Sb2' F11' 1.85(2) . ?
Sb2' F8' 1.869(19) . ?
Sb3 F16 1.831(15) . ?
Sb3 F18 1.85(2) . ?
Sb3 F15 1.866(17) . ?
Sb3 F13 1.891(14) . ?
Sb3 F14 1.896(13) . ?
Sb3 F17 1.90(2) . ?
Sb3 F14' 1.904(14) . ?
Sb3 F13' 1.908(14) . ?
Sb4 F21' 1.79(2) . ?
Sb4 F19 1.82(2) . ?
Sb4 F24 1.84(2) . ?
Sb4 F20' 1.84(2) . ?
Sb4 F22 1.85(2) . ?
Sb4 F23' 1.86(3) . ?
Sb4 F20 1.88(2) . ?
Sb4 F23 1.88(2) . ?
Sb4 F24' 1.88(2) . ?
Sb4 F22' 1.91(2) . ?
Sb4 F19' 1.95(2) . ?
Sb4 F21 1.95(2) . ?
Sb5 F29 1.77(2) . ?
Sb5 F28 1.79(2) . ?
Sb5 F27 1.81(2) . ?
Sb5 F26 1.86(3) . ?
Sb5 F30 1.87(3) . ?
Sb5 F25 1.88(3) . ?
S1B O1B 1.28(3) . ?
S1B O3B 1.45(3) . ?
S1B O2B 1.53(3) . ?
S1B C1B 2.12(3) . ?
F1B C1B 1.29(3) . ?
C1B F2B 1.31(3) . ?
C1B F3B 1.32(3) . ?
Sb6 F31 1.78(3) . ?
Sb6 F36 1.82(3) . ?
Sb6 F34 1.85(3) . ?
Sb6 F32 1.85(3) . ?
Sb6 F35 1.86(3) . ?
Sb6 F33 1.88(2) . ?
S1D O1D 1.37(3) . ?
S1D O3D 1.44(3) . ?
S1D O2D 1.44(3) . ?
S1D C1D 2.10(3) . ?
C1D F2D 1.31(3) . ?
C1D F3D 1.32(3) . ?
C1D F1D 1.36(3) . ?
C1F F1F 1.31(3) . ?
C1F F2F 1.33(3) . ?
C1F F3F 1.33(3) . ?
C1F S1F 2.02(3) . ?
S1F O2F 1.41(3) . ?
S1F O3F 1.43(4) . ?
S1F O1F 1.45(4) . ?
Sb7 F39 1.827(15) . ?
Sb7 F40' 1.844(14) 2_656 ?
Sb7 F40' 1.844(14) . ?
Sb7 F40 1.858(14) . ?
Sb7 F40 1.858(14) 2_656 ?
Sb7 F38' 1.862(13) 2_656 ?
Sb7 F38' 1.862(13) . ?
Sb7 F38 1.868(12) 2_656 ?
Sb7 F38 1.868(12) . ?
Sb7 F37 1.891(14) . ?
Sb8 F45 1.73(2) . ?
Sb8 F48 1.77(3) . ?
Sb8 F43 1.80(2) . ?
Sb8 F47 1.83(3) . ?
Sb8 F44 1.89(2) . ?
Sb8 F46 1.90(3) . ?
S1C O3C 1.38(3) . ?
S1C O1C 1.38(3) . ?
S1C O2C 1.47(3) . ?
S1C C1C 2.05(3) . ?
C1C F2C 1.30(3) . ?
C1C F1C 1.32(3) . ?
C1C F3C 1.36(3) . ?
Sb9 F50 1.78(4) . ?
Sb9 F54 1.84(4) . ?
Sb9 F53 1.85(4) . ?
Sb9 F51 1.88(4) . ?
Sb9 F49 1.88(4) . ?
Sb9 F52 1.90(4) . ?
Sb9' F52' 1.81(5) . ?
Sb9' F54' 1.82(5) . ?
Sb9' F50' 1.84(5) . ?
Sb9' F49' 1.85(5) . ?
Sb9' F51' 1.86(5) . ?
Sb9' F53' 1.90(5) . ?
S1E O3E 1.38(3) . ?
S1E O2E 1.41(3) . ?
S1E O1E 1.51(4) . ?
S1E C1E 2.06(3) . ?
C1E F2E 1.29(3) . ?
C1E F3E 1.30(3) . ?
C1E F1E 1.31(3) . ?
S1G O3G 1.39(4) . ?
S1G O2G 1.42(4) . ?
S1G O1G 1.46(4) . ?
S1G C1G 2.06(4) . ?
C1G F1G 1.32(3) . ?
C1G F3G 1.32(3) . ?
C1G F2G 1.32(3) . ?
N1S C1S 1.19(3) . ?
C2S C1S 1.48(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1A N1A 1.16(2) . ?
C1A C2A 1.47(2) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
N2S C3S 1.17(2) . ?
C3S C4S 1.46(2) . ?
N2A C3A 1.14(2) . ?
C3A C4A 1.47(2) . ?
N2B C3B 1.18(3) . ?
C3B C4B 1.46(3) . ?
N3S C5S 1.18(2) . ?
C5S C6S 1.44(2) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N3A C5A 1.18(3) . ?
C5A C6A 1.47(3) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N5 104.0(5) . . ?
N1 Zn1 N9 108.0(6) . . ?
N5 Zn1 N9 109.2(7) . . ?
N1 Zn1 N2 73.9(5) . . ?
N5 Zn1 N2 91.5(6) . . ?
N9 Zn1 N2 157.6(5) . . ?
N1 Zn1 N6 156.0(6) . . ?
N5 Zn1 N6 74.4(5) . . ?
N9 Zn1 N6 94.8(6) . . ?
N2 Zn1 N6 82.2(5) . . ?
N1 Zn1 N10 95.0(5) . . ?
N5 Zn1 N10 158.4(5) . . ?
N9 Zn1 N10 73.7(5) . . ?
N2 Zn1 N10 83.9(5) . . ?
N6 Zn1 N10 84.0(4) . . ?
N8 Zn2 N12 107.8(5) . . ?
N8 Zn2 N4 106.6(5) . . ?
N12 Zn2 N4 106.1(5) . . ?
N8 Zn2 N11 94.8(5) . . ?
N12 Zn2 N11 74.6(4) . . ?
N4 Zn2 N11 156.8(5) . . ?
N8 Zn2 N7 74.0(4) . . ?
N12 Zn2 N7 158.1(4) . . ?
N4 Zn2 N7 93.8(4) . . ?
N11 Zn2 N7 83.5(4) . . ?
N8 Zn2 N3 157.1(4) . . ?
N12 Zn2 N3 93.8(5) . . ?
N4 Zn2 N3 73.5(5) . . ?
N11 Zn2 N3 83.3(4) . . ?
N7 Zn2 N3 83.1(4) . . ?
N15 Zn3 N23 104.1(5) . . ?
N15 Zn3 N19 107.9(5) . . ?
N23 Zn3 N19 109.3(5) . . ?
N15 Zn3 N20 158.5(4) . . ?
N23 Zn3 N20 94.6(4) . . ?
N19 Zn3 N20 74.8(4) . . ?
N15 Zn3 N16 75.3(4) . . ?
N23 Zn3 N16 154.6(5) . . ?
N19 Zn3 N16 94.6(5) . . ?
N20 Zn3 N16 83.3(4) . . ?
N15 Zn3 N24 91.0(5) . . ?
N23 Zn3 N24 73.1(4) . . ?
N19 Zn3 N24 159.2(4) . . ?
N20 Zn3 N24 84.4(4) . . ?
N16 Zn3 N24 81.5(4) . . ?
N26 Zn4 N18 105.5(5) . . ?
N26 Zn4 N22 108.4(5) . . ?
N18 Zn4 N22 106.2(5) . . ?
N26 Zn4 N21 159.2(4) . . ?
N18 Zn4 N21 93.3(5) . . ?
N22 Zn4 N21 73.7(4) . . ?
N26 Zn4 N25 75.3(4) . . ?
N18 Zn4 N25 157.0(4) . . ?
N22 Zn4 N25 95.0(4) . . ?
N21 Zn4 N25 83.8(4) . . ?
N26 Zn4 N17 93.8(4) . . ?
N18 Zn4 N17 74.6(4) . . ?
N22 Zn4 N17 156.2(5) . . ?
N21 Zn4 N17 82.5(4) . . ?
N25 Zn4 N17 82.3(4) . . ?
C3 N1 C2 118.4(14) . . ?
C3 N1 Zn1 119.1(12) . . ?
C2 N1 Zn1 122.2(11) . . ?
C8 N2 C4 115.1(13) . . ?
C8 N2 Zn1 130.7(9) . . ?
C4 N2 Zn1 113.5(10) . . ?
C15 N3 C19 115.1(12) . . ?
C15 N3 Zn2 131.4(9) . . ?
C19 N3 Zn2 110.7(9) . . ?
C20 N4 C21 123.1(15) . . ?
C20 N4 Zn2 119.5(11) . . ?
C21 N4 Zn2 117.4(12) . . ?
N13 C1 C2 108.9(14) . . ?
N13 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N13 C1 H1AB 109.9 . . ?
C2 C1 H1AB 109.9 . . ?
H1A C1 H1AB 108.3 . . ?
N1 C2 C1 108.6(16) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2AB 110.0 . . ?
C1 C2 H2AB 110.0 . . ?
H2A C2 H2AB 108.3 . . ?
N1 C3 C4 120.9(14) . . ?
N1 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N2 C4 C5 124.1(13) . . ?
N2 C4 C3 112.3(13) . . ?
C5 C4 C3 123.2(12) . . ?
C6 C5 C4 120.1(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.6(14) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 116.2(13) . . ?
C8 C7 C9 120.0(11) . . ?
C6 C7 C9 123.8(12) . . ?
N2 C8 C7 125.8(13) . . ?
N2 C8 H8 117.1 . . ?
C7 C8 H8 117.1 . . ?
C14 C9 C10 117.7(12) . . ?
C14 C9 C7 122.3(12) . . ?
C10 C9 C7 119.6(11) . . ?
C11 C10 C9 119.3(12) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 123.4(13) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 116.8(12) . . ?
C11 C12 C16 123.6(12) . . ?
C13 C12 C16 119.4(12) . . ?
C14 C13 C12 118.7(12) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C9 C14 C13 124.1(14) . . ?
C9 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
N3 C15 C16 126.7(13) . . ?
N3 C15 H15 116.6 . . ?
C16 C15 H15 116.6 . . ?
C15 C16 C17 116.5(13) . . ?
C15 C16 C12 122.0(12) . . ?
C17 C16 C12 121.4(13) . . ?
C18 C17 C16 119.0(14) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 118.3(14) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N3 C19 C18 124.1(13) . . ?
N3 C19 C20 115.9(13) . . ?
C18 C19 C20 120.0(13) . . ?
N4 C20 C19 118.9(15) . . ?
N4 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N4 C21 C22 110.8(14) . . ?
N4 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N14 C22 C21 108.9(15) . . ?
N14 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N14 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C25 N5 C24 119.6(16) . . ?
C25 N5 Zn1 118.2(11) . . ?
C24 N5 Zn1 122.0(13) . . ?
C30 N6 C26 119.5(13) . . ?
C30 N6 Zn1 129.3(10) . . ?
C26 N6 Zn1 109.5(9) . . ?
C37 N7 C41 116.2(11) . . ?
C37 N7 Zn2 130.7(8) . . ?
C41 N7 Zn2 111.2(8) . . ?
C42 N8 C43 118.2(13) . . ?
C42 N8 Zn2 121.4(10) . . ?
C43 N8 Zn2 120.3(10) . . ?
N13 C23 C24 110.3(19) . . ?
N13 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N13 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N5 C24 C23 107.9(17) . . ?
N5 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
N5 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N5 C25 C26 121.0(14) . . ?
N5 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
N6 C26 C27 121.1(13) . . ?
N6 C26 C25 115.6(14) . . ?
C27 C26 C25 123.3(14) . . ?
C28 C27 C26 119.3(15) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.4(16) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 113.3(12) . . ?
C30 C29 C31 121.0(11) . . ?
C28 C29 C31 125.3(13) . . ?
N6 C30 C29 125.4(13) . . ?
N6 C30 H30 117.3 . . ?
C29 C30 H30 117.3 . . ?
C36 C31 C32 117.4(12) . . ?
C36 C31 C29 122.3(13) . . ?
C32 C31 C29 120.1(12) . . ?
C33 C32 C31 120.6(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 122.7(14) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 116.7(12) . . ?
C33 C34 C38 123.4(12) . . ?
C35 C34 C38 119.8(11) . . ?
C36 C35 C34 120.7(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.6(14) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
N7 C37 C38 125.7(12) . . ?
N7 C37 H37 117.1 . . ?
C38 C37 H37 117.1 . . ?
C37 C38 C39 116.2(12) . . ?
C37 C38 C34 120.8(11) . . ?
C39 C38 C34 122.6(12) . . ?
C38 C39 C40 119.6(13) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 117.9(12) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
N7 C41 C40 124.1(12) . . ?
N7 C41 C42 114.4(11) . . ?
C40 C41 C42 121.4(12) . . ?
N8 C42 C41 118.1(12) . . ?
N8 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
N8 C43 C44 112.1(14) . . ?
N8 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
N8 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 N14 108.7(15) . . ?
C43 C44 H44A 109.9 . . ?
N14 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
N14 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C47 N9 C46 121.7(18) . . ?
C47 N9 Zn1 120.3(12) . . ?
C46 N9 Zn1 117.9(14) . . ?
C52 N10 C48 116.9(11) . . ?
C52 N10 Zn1 130.6(10) . . ?
C48 N10 Zn1 110.2(8) . . ?
C59 N11 C63 116.3(11) . . ?
C59 N11 Zn2 130.9(8) . . ?
C63 N11 Zn2 112.2(8) . . ?
C64 N12 C65 120.5(12) . . ?
C64 N12 Zn2 118.1(9) . . ?
C65 N12 Zn2 121.4(10) . . ?
N13 C45 C46 109(2) . . ?
N13 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
N13 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
N9 C46 C45 107.7(15) . . ?
N9 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
N9 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
N9 C47 C48 118.9(17) . . ?
N9 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
N10 C48 C49 122.6(13) . . ?
N10 C48 C47 115.9(13) . . ?
C49 C48 C47 121.2(14) . . ?
C50 C49 C48 119.4(15) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 119.2(13) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 116.7(12) . . ?
C52 C51 C53 120.8(12) . . ?
C50 C51 C53 122.4(11) . . ?
N10 C52 C51 125.1(14) . . ?
N10 C52 H52 117.5 . . ?
C51 C52 H52 117.5 . . ?
C58 C53 C54 117.5(11) . . ?
C58 C53 C51 121.3(11) . . ?
C54 C53 C51 121.0(11) . . ?
C55 C54 C53 120.4(12) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 122.8(12) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 115.1(11) . . ?
C55 C56 C60 123.7(10) . . ?
C57 C56 C60 121.2(11) . . ?
C58 C57 C56 122.6(12) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C57 C58 C53 121.2(11) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
N11 C59 C60 125.0(11) . . ?
N11 C59 H59 117.5 . . ?
C60 C59 H59 117.5 . . ?
C61 C60 C59 117.7(12) . . ?
C61 C60 C56 123.3(11) . . ?
C59 C60 C56 118.5(10) . . ?
C60 C61 C62 118.5(12) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C63 C62 C61 119.7(12) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 N11 122.4(11) . . ?
C62 C63 C64 122.1(11) . . ?
N11 C63 C64 114.9(11) . . ?
N12 C64 C63 120.2(12) . . ?
N12 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
N12 C65 C66 107.9(13) . . ?
N12 C65 H65A 110.1 . . ?
C66 C65 H65A 110.1 . . ?
N12 C65 H65B 110.1 . . ?
C66 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
C65 C66 N14 108.2(14) . . ?
C65 C66 H66A 110.1 . . ?
N14 C66 H66A 110.1 . . ?
C65 C66 H66B 110.1 . . ?
N14 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C45 N13 C23 116(2) . . ?
C45 N13 C1 114(2) . . ?
C23 N13 C1 114.4(18) . . ?
C22 N14 C44 114.5(15) . . ?
C22 N14 C66 117.1(14) . . ?
C44 N14 C66 112.3(15) . . ?
C73 N15 C72 118.1(12) . . ?
C73 N15 Zn3 119.4(9) . . ?
C72 N15 Zn3 122.4(10) . . ?
C78 N16 C74 119.5(11) . . ?
C78 N16 Zn3 129.7(8) . . ?
C74 N16 Zn3 108.9(8) . . ?
C85 N17 C89 117.8(11) . . ?
C85 N17 Zn4 130.7(8) . . ?
C89 N17 Zn4 109.6(8) . . ?
C90 N18 C91 120.4(12) . . ?
C90 N18 Zn4 119.5(9) . . ?
C91 N18 Zn4 120.1(10) . . ?
N27 C71 C72 110.3(13) . . ?
N27 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
N27 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
N15 C72 C71 108.5(13) . . ?
N15 C72 H72A 110.0 . . ?
C71 C72 H72A 110.0 . . ?
N15 C72 H72B 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
N15 C73 C74 119.8(12) . . ?
N15 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
N16 C74 C75 121.6(11) . . ?
N16 C74 C73 115.1(11) . . ?
C75 C74 C73 123.3(11) . . ?
C76 C75 C74 118.9(12) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 120.7(12) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C78 C77 C76 116.0(11) . . ?
C78 C77 C79 119.4(11) . . ?
C76 C77 C79 124.5(11) . . ?
N16 C78 C77 123.0(11) . . ?
N16 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C84 C79 C80 117.5(11) . . ?
C84 C79 C77 121.8(11) . . ?
C80 C79 C77 120.5(11) . . ?
C81 C80 C79 120.6(12) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C80 C81 C82 121.6(12) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C83 116.4(11) . . ?
C81 C82 C86 120.9(11) . . ?
C83 C82 C86 122.6(12) . . ?
C84 C83 C82 122.9(13) . . ?
C84 C83 H83 118.6 . . ?
C82 C83 H83 118.6 . . ?
C83 C84 C79 120.5(12) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
N17 C85 C86 123.6(11) . . ?
N17 C85 H85 118.2 . . ?
C86 C85 H85 118.2 . . ?
C85 C86 C87 118.4(11) . . ?
C85 C86 C82 120.2(10) . . ?
C87 C86 C82 121.2(11) . . ?
C86 C87 C88 117.2(13) . . ?
C86 C87 H87 121.4 . . ?
C88 C87 H87 121.4 . . ?
C89 C88 C87 120.7(12) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
N17 C89 C88 121.8(12) . . ?
N17 C89 C90 116.5(11) . . ?
C88 C89 C90 121.6(11) . . ?
N18 C90 C89 118.6(11) . . ?
N18 C90 H90 120.7 . . ?
C89 C90 H90 120.7 . . ?
N18 C91 C92 111.4(14) . . ?
N18 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
N18 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
N28 C92 C91 108.4(15) . . ?
N28 C92 H92A 110.0 . . ?
C91 C92 H92A 110.0 . . ?
N28 C92 H92B 110.0 . . ?
C91 C92 H92B 110.0 . . ?
H92A C92 H92B 108.4 . . ?
C95 N19 C94 118.6(14) . . ?
C95 N19 Zn3 119.1(11) . . ?
C94 N19 Zn3 122.3(11) . . ?
C100 N20 C96 117.7(11) . . ?
C100 N20 Zn3 130.4(8) . . ?
C96 N20 Zn3 109.8(8) . . ?
C107 N21 C111 118.8(11) . . ?
C107 N21 Zn4 129.6(8) . . ?
C111 N21 Zn4 110.7(9) . . ?
C112 N22 C113 120.1(14) . . ?
C112 N22 Zn4 120.5(10) . . ?
C113 N22 Zn4 119.3(11) . . ?
N27 C93 C94 110.1(15) . . ?
N27 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
N27 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.2 . . ?
N19 C94 C93 108.4(14) . . ?
N19 C94 H94A 110.0 . . ?
C93 C94 H94A 110.0 . . ?
N19 C94 H94B 110.0 . . ?
C93 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
N19 C95 C96 119.9(14) . . ?
N19 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
N20 C96 C97 121.6(12) . . ?
N20 C96 C95 114.8(11) . . ?
C97 C96 C95 123.5(12) . . ?
C98 C97 C96 119.8(13) . . ?
C98 C97 H97 120.1 . . ?
C96 C97 H97 120.1 . . ?
C97 C98 C99 119.8(13) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C100 C99 C98 115.9(12) . . ?
C100 C99 C101 121.1(11) . . ?
C98 C99 C101 123.0(11) . . ?
N20 C100 C99 125.0(12) . . ?
N20 C100 H100 117.5 . . ?
C99 C100 H100 117.5 . . ?
C106 C101 C102 118.6(12) . . ?
C106 C101 C99 122.1(11) . . ?
C102 C101 C99 118.7(11) . . ?
C103 C102 C101 119.1(12) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C102 C103 C104 123.2(12) . . ?
C102 C103 H103 118.4 . . ?
C104 C103 H103 118.4 . . ?
C103 C104 C105 116.3(12) . . ?
C103 C104 C108 124.2(11) . . ?
C105 C104 C108 119.3(11) . . ?
C106 C105 C104 121.2(12) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 C101 121.2(12) . . ?
C105 C106 H106 119.4 . . ?
C101 C106 H106 119.4 . . ?
N21 C107 C108 122.7(11) . . ?
N21 C107 H107 118.7 . . ?
C108 C107 H107 118.7 . . ?
C109 C108 C107 119.0(12) . . ?
C109 C108 C104 124.1(12) . . ?
C107 C108 C104 116.9(11) . . ?
C108 C109 C110 117.2(13) . . ?
C108 C109 H109 121.4 . . ?
C110 C109 H109 121.4 . . ?
C111 C110 C109 120.1(13) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 N21 122.1(12) . . ?
C110 C111 C112 121.2(12) . . ?
N21 C111 C112 116.6(12) . . ?
N22 C112 C111 118.0(13) . . ?
N22 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
N22 C113 C114 109.7(14) . . ?
N22 C113 H11A 109.7 . . ?
C114 C113 H11A 109.7 . . ?
N22 C113 H11B 109.7 . . ?
C114 C113 H11B 109.7 . . ?
H11A C113 H11B 108.2 . . ?
N28 C114 C113 110.0(15) . . ?
N28 C114 H11C 109.7 . . ?
C113 C114 H11C 109.7 . . ?
N28 C114 H11D 109.7 . . ?
C113 C114 H11D 109.7 . . ?
H11C C114 H11D 108.2 . . ?
C117 N23 C116 117.0(13) . . ?
C117 N23 Zn3 121.5(10) . . ?
C116 N23 Zn3 121.1(11) . . ?
C122 N24 C118 116.7(11) . . ?
C122 N24 Zn3 130.9(8) . . ?
C118 N24 Zn3 111.5(8) . . ?
C129 N25 C133 118.5(11) . . ?
C129 N25 Zn4 130.3(8) . . ?
C133 N25 Zn4 108.9(8) . . ?
C134 N26 C135 118.2(14) . . ?
C134 N26 Zn4 118.4(10) . . ?
C135 N26 Zn4 123.1(11) . . ?
N27 C115 C116 109.5(15) . . ?
N27 C115 H11E 109.8 . . ?
C116 C115 H11E 109.8 . . ?
N27 C115 H11F 109.8 . . ?
C116 C115 H11F 109.8 . . ?
H11E C115 H11F 108.2 . . ?
N23 C116 C115 108.3(13) . . ?
N23 C116 H11G 110.0 . . ?
C115 C116 H11G 110.0 . . ?
N23 C116 H11H 110.0 . . ?
C115 C116 H11H 110.0 . . ?
H11G C116 H11H 108.4 . . ?
N23 C117 C118 119.7(13) . . ?
N23 C117 H117 120.1 . . ?
C118 C117 H117 120.1 . . ?
N24 C118 C119 121.9(12) . . ?
N24 C118 C117 113.8(11) . . ?
C119 C118 C117 124.2(12) . . ?
C120 C119 C118 121.4(12) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
C119 C120 C121 118.5(12) . . ?
C119 C120 H120 120.8 . . ?
C121 C120 H120 120.8 . . ?
C122 C121 C120 115.8(11) . . ?
C122 C121 C123 121.5(10) . . ?
C120 C121 C123 122.6(11) . . ?
N24 C122 C121 125.5(11) . . ?
N24 C122 H122 117.3 . . ?
C121 C122 H122 117.3 . . ?
C128 C123 C124 116.4(11) . . ?
C128 C123 C121 121.7(11) . . ?
C124 C123 C121 121.3(11) . . ?
C125 C124 C123 122.0(12) . . ?
C125 C124 H124 119.0 . . ?
C123 C124 H124 119.0 . . ?
C124 C125 C126 122.2(12) . . ?
C124 C125 H125 118.9 . . ?
C126 C125 H125 118.9 . . ?
C125 C126 C127 115.6(11) . . ?
C125 C126 C130 123.1(11) . . ?
C127 C126 C130 121.2(11) . . ?
C128 C127 C126 121.4(12) . . ?
C128 C127 H127 119.3 . . ?
C126 C127 H127 119.3 . . ?
C123 C128 C127 122.3(12) . . ?
C123 C128 H128 118.8 . . ?
C127 C128 H128 118.8 . . ?
N25 C129 C130 124.0(12) . . ?
N25 C129 H129 118.0 . . ?
C130 C129 H129 118.0 . . ?
C129 C130 C131 117.3(12) . . ?
C129 C130 C126 120.0(11) . . ?
C131 C130 C126 122.5(11) . . ?
C130 C131 C132 119.3(12) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 H131 120.3 . . ?
C133 C132 C131 118.0(13) . . ?
C133 C132 H132 121.0 . . ?
C131 C132 H132 121.0 . . ?
C132 C133 N25 123.0(13) . . ?
C132 C133 C134 121.2(13) . . ?
N25 C133 C134 115.8(12) . . ?
N26 C134 C133 119.9(14) . . ?
N26 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
N26 C135 C136 111.5(14) . . ?
N26 C135 H13A 109.3 . . ?
C136 C135 H13A 109.3 . . ?
N26 C135 H13B 109.3 . . ?
C136 C135 H13B 109.3 . . ?
H13A C135 H13B 108.0 . . ?
N28 C136 C135 110.4(14) . . ?
N28 C136 H13C 109.6 . . ?
C135 C136 H13C 109.6 . . ?
N28 C136 H13D 109.6 . . ?
C135 C136 H13D 109.6 . . ?
H13C C136 H13D 108.1 . . ?
C115 N27 C93 118.8(16) . . ?
C115 N27 C71 112.0(14) . . ?
C93 N27 C71 112.4(14) . . ?
C92 N28 C114 115.4(16) . . ?
C92 N28 C136 113.2(17) . . ?
C114 N28 C136 114.1(15) . . ?
F1 Sb1 F4 92.1(10) . . ?
F1 Sb1 F5 91.7(10) . . ?
F4 Sb1 F5 91.3(9) . . ?
F1 Sb1 F6 90.7(9) . . ?
F4 Sb1 F6 89.8(9) . . ?
F5 Sb1 F6 177.4(12) . . ?
F1 Sb1 F3 90.7(9) . . ?
F4 Sb1 F3 176.9(11) . . ?
F5 Sb1 F3 90.1(9) . . ?
F6 Sb1 F3 88.7(9) . . ?
F1 Sb1 F2 177.7(12) . . ?
F4 Sb1 F2 89.6(8) . . ?
F5 Sb1 F2 89.8(8) . . ?
F6 Sb1 F2 87.8(9) . . ?
F3 Sb1 F2 87.6(9) . . ?
F4' Sb1' F1' 91.1(13) . . ?
F4' Sb1' F5' 91.3(14) . . ?
F1' Sb1' F5' 92.3(15) . . ?
F4' Sb1' F6' 91.7(12) . . ?
F1' Sb1' F6' 88.9(14) . . ?
F5' Sb1' F6' 176.8(15) . . ?
F4' Sb1' F2' 93.4(13) . . ?
F1' Sb1' F2' 173.8(16) . . ?
F5' Sb1' F2' 91.8(13) . . ?
F6' Sb1' F2' 86.7(13) . . ?
F4' Sb1' F3' 176.1(13) . . ?
F1' Sb1' F3' 91.9(13) . . ?
F5' Sb1' F3' 91.2(13) . . ?
F6' Sb1' F3' 85.8(12) . . ?
F2' Sb1' F3' 83.4(13) . . ?
F7 Sb2 F9 91.9(9) . . ?
F7 Sb2 F12 92.1(8) . . ?
F9 Sb2 F12 93.2(9) . . ?
F7 Sb2 F8 177.0(11) . . ?
F9 Sb2 F8 90.2(9) . . ?
F12 Sb2 F8 89.9(8) . . ?
F7 Sb2 F10 89.5(9) . . ?
F9 Sb2 F10 176.0(10) . . ?
F12 Sb2 F10 90.6(8) . . ?
F8 Sb2 F10 88.3(8) . . ?
F7 Sb2 F11 89.6(8) . . ?
F9 Sb2 F11 89.1(8) . . ?
F12 Sb2 F11 177.1(10) . . ?
F8 Sb2 F11 88.3(8) . . ?
F10 Sb2 F11 87.1(9) . . ?
F7' Sb2' F10' 92.8(16) . . ?
F7' Sb2' F12' 90.6(14) . . ?
F10' Sb2' F12' 96.9(17) . . ?
F7' Sb2' F9' 87.5(15) . . ?
F10' Sb2' F9' 174.7(19) . . ?
F12' Sb2' F9' 88.5(16) . . ?
F7' Sb2' F11' 87.2(13) . . ?
F10' Sb2' F11' 88.6(17) . . ?
F12' Sb2' F11' 174.2(17) . . ?
F9' Sb2' F11' 86.1(15) . . ?
F7' Sb2' F8' 172.9(15) . . ?
F10' Sb2' F8' 94.3(16) . . ?
F12' Sb2' F8' 88.1(14) . . ?
F9' Sb2' F8' 85.5(15) . . ?
F11' Sb2' F8' 93.4(12) . . ?
F16 Sb3 F18 91.0(12) . . ?
F16 Sb3 F15 179.1(11) . . ?
F18 Sb3 F15 89.9(12) . . ?
F16 Sb3 F13 88.0(12) . . ?
F18 Sb3 F13 78.6(15) . . ?
F15 Sb3 F13 92.2(12) . . ?
F16 Sb3 F14 80.2(10) . . ?
F18 Sb3 F14 83.7(12) . . ?
F15 Sb3 F14 99.8(10) . . ?
F13 Sb3 F14 158.6(14) . . ?
F16 Sb3 F17 86.4(9) . . ?
F18 Sb3 F17 177.1(13) . . ?
F15 Sb3 F17 92.7(10) . . ?
F13 Sb3 F17 99.8(13) . . ?
F14 Sb3 F17 97.3(10) . . ?
F16 Sb3 F14' 97.9(10) . . ?
F18 Sb3 F14' 104.9(13) . . ?
F15 Sb3 F14' 81.8(10) . . ?
F17 Sb3 F14' 76.9(10) . . ?
F16 Sb3 F13' 94.8(11) . . ?
F18 Sb3 F13' 99.2(14) . . ?
F15 Sb3 F13' 85.2(11) . . ?
F17 Sb3 F13' 79.6(11) . . ?
F14' Sb3 F13' 152.5(13) . . ?
F19 Sb4 F24 89.8(13) . . ?
F21' Sb4 F20' 91.5(13) . . ?
F19 Sb4 F22 91.5(12) . . ?
F24 Sb4 F22 95.6(13) . . ?
F21' Sb4 F23' 101.8(16) . . ?
F20' Sb4 F23' 90.4(17) . . ?
F19 Sb4 F20 176.2(11) . . ?
F24 Sb4 F20 92.9(14) . . ?
F22 Sb4 F20 90.9(11) . . ?
F19 Sb4 F23 91.2(12) . . ?
F24 Sb4 F23 177.5(12) . . ?
F22 Sb4 F23 86.6(13) . . ?
F20 Sb4 F23 86.0(12) . . ?
F21' Sb4 F24' 87.2(13) . . ?
F20' Sb4 F24' 91.9(16) . . ?
F23' Sb4 F24' 170.6(17) . . ?
F21' Sb4 F22' 174.3(13) . . ?
F20' Sb4 F22' 89.3(13) . . ?
F23' Sb4 F22' 83.8(16) . . ?
F24' Sb4 F22' 87.2(14) . . ?
F21' Sb4 F19' 93.5(14) . . ?
F20' Sb4 F19' 175.0(15) . . ?
F23' Sb4 F19' 88.2(16) . . ?
F24' Sb4 F19' 88.7(14) . . ?
F22' Sb4 F19' 85.7(13) . . ?
F19 Sb4 F21 91.2(12) . . ?
F24 Sb4 F21 84.4(12) . . ?
F22 Sb4 F21 177.3(12) . . ?
F20 Sb4 F21 86.4(11) . . ?
F23 Sb4 F21 93.3(12) . . ?
F29 Sb5 F28 93.9(10) . . ?
F29 Sb5 F27 92.5(10) . . ?
F28 Sb5 F27 92.1(9) . . ?
F29 Sb5 F26 175.9(13) . . ?
F28 Sb5 F26 89.1(10) . . ?
F27 Sb5 F26 90.1(9) . . ?
F29 Sb5 F30 89.8(10) . . ?
F28 Sb5 F30 175.9(12) . . ?
F27 Sb5 F30 89.5(9) . . ?
F26 Sb5 F30 87.1(10) . . ?
F29 Sb5 F25 89.9(10) . . ?
F28 Sb5 F25 90.6(10) . . ?
F27 Sb5 F25 176.3(11) . . ?
F26 Sb5 F25 87.3(9) . . ?
F30 Sb5 F25 87.7(9) . . ?
O1B S1B O3B 128(3) . . ?
O1B S1B O2B 125(3) . . ?
O3B S1B O2B 103(2) . . ?
O1B S1B C1B 104(3) . . ?
O3B S1B C1B 89.9(18) . . ?
O2B S1B C1B 93(2) . . ?
F1B C1B F2B 109(3) . . ?
F1B C1B F3B 114(4) . . ?
F2B C1B F3B 117(4) . . ?
F1B C1B S1B 110(3) . . ?
F2B C1B S1B 112(3) . . ?
F3B C1B S1B 94(2) . . ?
F31 Sb6 F36 92.3(11) . . ?
F31 Sb6 F34 91.1(11) . . ?
F36 Sb6 F34 176.6(13) . . ?
F31 Sb6 F32 92.0(11) . . ?
F36 Sb6 F32 90.7(11) . . ?
F34 Sb6 F32 88.7(10) . . ?
F31 Sb6 F35 91.2(10) . . ?
F36 Sb6 F35 90.6(11) . . ?
F34 Sb6 F35 89.8(11) . . ?
F32 Sb6 F35 176.5(13) . . ?
F31 Sb6 F33 179.2(14) . . ?
F36 Sb6 F33 88.4(10) . . ?
F34 Sb6 F33 88.2(10) . . ?
F32 Sb6 F33 88.5(10) . . ?
F35 Sb6 F33 88.3(10) . . ?
O1D S1D O3D 125(3) . . ?
O1D S1D O2D 112(3) . . ?
O3D S1D O2D 114(3) . . ?
O1D S1D C1D 106(3) . . ?
O3D S1D C1D 98(2) . . ?
O2D S1D C1D 97(3) . . ?
F2D C1D F3D 108(4) . . ?
F2D C1D F1D 102(3) . . ?
F3D C1D F1D 115(4) . . ?
F2D C1D S1D 113(3) . . ?
F3D C1D S1D 112(3) . . ?
F1D C1D S1D 107(3) . . ?
F1F C1F F2F 107(4) . . ?
F1F C1F F3F 109(4) . . ?
F2F C1F F3F 105(4) . . ?
F1F C1F S1F 113(3) . . ?
F2F C1F S1F 109(3) . . ?
F3F C1F S1F 114(3) . . ?
O2F S1F O3F 118(4) . . ?
O2F S1F O1F 114(4) . . ?
O3F S1F O1F 111(4) . . ?
O2F S1F C1F 106(3) . . ?
O3F S1F C1F 106(3) . . ?
O1F S1F C1F 99(3) . . ?
F39 Sb7 F40' 89.0(8) . 2_656 ?
F39 Sb7 F40' 89.0(8) . . ?
F40' Sb7 F40' 178.1(16) 2_656 . ?
F39 Sb7 F40 115.8(12) . . ?
F39 Sb7 F40 115.8(12) . 2_656 ?
F40 Sb7 F40 128(2) . 2_656 ?
F39 Sb7 F38' 93.6(7) . 2_656 ?
F40' Sb7 F38' 77.9(11) 2_656 2_656 ?
F40' Sb7 F38' 102.2(11) . 2_656 ?
F40 Sb7 F38' 64.9(14) . 2_656 ?
F40 Sb7 F38' 111.7(14) 2_656 2_656 ?
F39 Sb7 F38' 93.6(7) . . ?
F40' Sb7 F38' 102.2(11) 2_656 . ?
F40' Sb7 F38' 77.9(11) . . ?
F38' Sb7 F38' 172.9(14) 2_656 . ?
F39 Sb7 F38 87.8(6) . 2_656 ?
F40 Sb7 F38 91.7(14) . 2_656 ?
F40 Sb7 F38 90.2(14) 2_656 2_656 ?
F39 Sb7 F38 87.8(6) . . ?
F40 Sb7 F38 90.2(14) . . ?
F40 Sb7 F38 91.7(14) 2_656 . ?
F38 Sb7 F38 175.6(13) 2_656 . ?
F39 Sb7 F37 180.0 . . ?
F40' Sb7 F37 91.0(8) 2_656 . ?
F40' Sb7 F37 91.0(8) . . ?
F40 Sb7 F37 64.2(12) . . ?
F40 Sb7 F37 64.2(12) 2_656 . ?
F38' Sb7 F37 86.4(7) 2_656 . ?
F38' Sb7 F37 86.4(7) . . ?
F38 Sb7 F37 92.2(6) 2_656 . ?
F38 Sb7 F37 92.2(6) . . ?
F45 Sb8 F48 95.3(11) . . ?
F45 Sb8 F43 94.1(10) . . ?
F48 Sb8 F43 91.5(10) . . ?
F45 Sb8 F47 91.6(10) . . ?
F48 Sb8 F47 90.4(10) . . ?
F43 Sb8 F47 173.8(12) . . ?
F45 Sb8 F44 89.4(10) . . ?
F48 Sb8 F44 175.0(13) . . ?
F43 Sb8 F44 89.5(10) . . ?
F47 Sb8 F44 88.1(10) . . ?
F45 Sb8 F46 174.3(13) . . ?
F48 Sb8 F46 90.3(10) . . ?
F43 Sb8 F46 86.8(10) . . ?
F47 Sb8 F46 87.3(9) . . ?
F44 Sb8 F46 84.9(10) . . ?
O3C S1C O1C 124(4) . . ?
O3C S1C O2C 111(3) . . ?
O1C S1C O2C 112(3) . . ?
O3C S1C C1C 97(2) . . ?
O1C S1C C1C 107(3) . . ?
O2C S1C C1C 100(3) . . ?
F2C C1C F1C 111(3) . . ?
F2C C1C F3C 109(4) . . ?
F1C C1C F3C 103(3) . . ?
F2C C1C S1C 117(3) . . ?
F1C C1C S1C 113(3) . . ?
F3C C1C S1C 104(3) . . ?
F50 Sb9 F54 92.5(13) . . ?
F50 Sb9 F53 92.2(14) . . ?
F54 Sb9 F53 91.8(13) . . ?
F50 Sb9 F51 178.0(17) . . ?
F54 Sb9 F51 89.2(12) . . ?
F53 Sb9 F51 88.6(12) . . ?
F50 Sb9 F49 91.2(13) . . ?
F54 Sb9 F49 90.5(13) . . ?
F53 Sb9 F49 175.8(17) . . ?
F51 Sb9 F49 87.9(13) . . ?
F50 Sb9 F52 90.5(13) . . ?
F54 Sb9 F52 176.7(17) . . ?
F53 Sb9 F52 89.3(13) . . ?
F51 Sb9 F52 87.7(12) . . ?
F49 Sb9 F52 88.2(13) . . ?
F52' Sb9' F54' 92.0(18) . . ?
F52' Sb9' F50' 178(2) . . ?
F54' Sb9' F50' 90.3(17) . . ?
F52' Sb9' F49' 90.7(17) . . ?
F54' Sb9' F49' 91.4(17) . . ?
F50' Sb9' F49' 89.6(17) . . ?
F52' Sb9' F51' 90.5(18) . . ?
F54' Sb9' F51' 91.1(17) . . ?
F50' Sb9' F51' 89.1(17) . . ?
F49' Sb9' F51' 177(2) . . ?
F52' Sb9' F53' 89.5(17) . . ?
F54' Sb9' F53' 179(2) . . ?
F50' Sb9' F53' 88.2(17) . . ?
F49' Sb9' F53' 88.9(17) . . ?
F51' Sb9' F53' 88.6(17) . . ?
O3E S1E O2E 125(4) . . ?
O3E S1E O1E 109(3) . . ?
O2E S1E O1E 118(4) . . ?
O3E S1E C1E 106(3) . . ?
O2E S1E C1E 97(3) . . ?
O1E S1E C1E 97(3) . . ?
F2E C1E F3E 117(4) . . ?
F2E C1E F1E 111(4) . . ?
F3E C1E F1E 113(4) . . ?
F2E C1E S1E 110(3) . . ?
F3E C1E S1E 102(3) . . ?
F1E C1E S1E 103(3) . . ?
O3G S1G O2G 116(4) . . ?
O3G S1G O1G 122(4) . . ?
O2G S1G O1G 111(4) . . ?
O3G S1G C1G 103(3) . . ?
O2G S1G C1G 101(3) . . ?
O1G S1G C1G 100(3) . . ?
F1G C1G F3G 109(4) . . ?
F1G C1G F2G 110(4) . . ?
F3G C1G F2G 105(4) . . ?
F1G C1G S1G 110(3) . . ?
F3G C1G S1G 112(3) . . ?
F2G C1G S1G 110(3) . . ?
C1S C2S H2S1 113.6 . . ?
C1S C2S H2S2 113.9 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 100.6 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 154(8) . . ?
N1A C1A C2A 167(5) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N2S C3S C4S 161(6) . . ?
N2A C3A C4A 163(7) . . ?
N2B C3B C4B 159(8) . . ?
N3S C5S C6S 162(6) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N3A C5A C6A 156(7) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C1 -113.7(19) . . . . ?
Zn1 N1 C2 C1 60.0(19) . . . . ?
N13 C1 C2 N1 -55(3) . . . . ?
C2 N1 C3 C4 180.0(14) . . . . ?
Zn1 N1 C3 C4 6(2) . . . . ?
C8 N2 C4 C5 1(2) . . . . ?
Zn1 N2 C4 C5 -170.1(12) . . . . ?
C8 N2 C4 C3 174.2(12) . . . . ?
Zn1 N2 C4 C3 3.2(15) . . . . ?
N1 C3 C4 N2 -6(2) . . . . ?
N1 C3 C4 C5 167.2(16) . . . . ?
N2 C4 C5 C6 1(2) . . . . ?
C3 C4 C5 C6 -172.0(15) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 -4(2) . . . . ?
C5 C6 C7 C9 173.1(14) . . . . ?
C4 N2 C8 C7 -4(2) . . . . ?
Zn1 N2 C8 C7 165.1(10) . . . . ?
C6 C7 C8 N2 5(2) . . . . ?
C9 C7 C8 N2 -171.3(13) . . . . ?
C8 C7 C9 C14 -33(2) . . . . ?
C6 C7 C9 C14 150.1(14) . . . . ?
C8 C7 C9 C10 139.2(14) . . . . ?
C6 C7 C9 C10 -37(2) . . . . ?
C14 C9 C10 C11 0(2) . . . . ?
C7 C9 C10 C11 -172.7(13) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C10 C11 C12 C16 172.4(15) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C16 C12 C13 C14 -173.5(14) . . . . ?
C10 C9 C14 C13 -1(2) . . . . ?
C7 C9 C14 C13 171.7(14) . . . . ?
C12 C13 C14 C9 0(2) . . . . ?
C19 N3 C15 C16 -4(2) . . . . ?
Zn2 N3 C15 C16 155.4(12) . . . . ?
N3 C15 C16 C17 6(2) . . . . ?
N3 C15 C16 C12 -172.4(13) . . . . ?
C11 C12 C16 C15 -24(2) . . . . ?
C13 C12 C16 C15 150.1(14) . . . . ?
C11 C12 C16 C17 158.2(15) . . . . ?
C13 C12 C16 C17 -28(2) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C12 C16 C17 C18 174.1(15) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C15 N3 C19 C18 0(2) . . . . ?
Zn2 N3 C19 C18 -163.2(13) . . . . ?
C15 N3 C19 C20 176.5(13) . . . . ?
Zn2 N3 C19 C20 13.2(15) . . . . ?
C17 C18 C19 N3 1(2) . . . . ?
C17 C18 C19 C20 -175.2(15) . . . . ?
C21 N4 C20 C19 -179.8(14) . . . . ?
Zn2 N4 C20 C19 -2(2) . . . . ?
N3 C19 C20 N4 -8(2) . . . . ?
C18 C19 C20 N4 168.2(16) . . . . ?
C20 N4 C21 C22 -120(2) . . . . ?
Zn2 N4 C21 C22 62.2(19) . . . . ?
N4 C21 C22 N14 -60(2) . . . . ?
C25 N5 C24 C23 -118(2) . . . . ?
Zn1 N5 C24 C23 58(2) . . . . ?
N13 C23 C24 N5 -58(2) . . . . ?
C24 N5 C25 C26 -180(2) . . . . ?
Zn1 N5 C25 C26 5(3) . . . . ?
C30 N6 C26 C27 1(3) . . . . ?
Zn1 N6 C26 C27 -165.5(15) . . . . ?
C30 N6 C26 C25 178.4(15) . . . . ?
Zn1 N6 C26 C25 12(2) . . . . ?
N5 C25 C26 N6 -12(3) . . . . ?
N5 C25 C26 C27 165(2) . . . . ?
N6 C26 C27 C28 0(3) . . . . ?
C25 C26 C27 C28 -178(2) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C27 C28 C29 C31 171.3(19) . . . . ?
C26 N6 C30 C29 -2(2) . . . . ?
Zn1 N6 C30 C29 161.3(12) . . . . ?
C28 C29 C30 N6 2(2) . . . . ?
C31 C29 C30 N6 -170.8(15) . . . . ?
C30 C29 C31 C36 -26(2) . . . . ?
C28 C29 C31 C36 161.2(17) . . . . ?
C30 C29 C31 C32 148.8(15) . . . . ?
C28 C29 C31 C32 -24(2) . . . . ?
C36 C31 C32 C33 4(2) . . . . ?
C29 C31 C32 C33 -171.1(13) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C32 C33 C34 C38 172.7(13) . . . . ?
C33 C34 C35 C36 3.2(18) . . . . ?
C38 C34 C35 C36 -173.3(12) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C32 C31 C36 C35 -5(2) . . . . ?
C29 C31 C36 C35 170.7(13) . . . . ?
C41 N7 C37 C38 -2.4(19) . . . . ?
Zn2 N7 C37 C38 160.3(10) . . . . ?
N7 C37 C38 C39 1(2) . . . . ?
N7 C37 C38 C34 -172.1(12) . . . . ?
C33 C34 C38 C37 -30.2(19) . . . . ?
C35 C34 C38 C37 146.0(13) . . . . ?
C33 C34 C38 C39 157.3(14) . . . . ?
C35 C34 C38 C39 -26.5(19) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C34 C38 C39 C40 176.2(13) . . . . ?
C38 C39 C40 C41 -6(2) . . . . ?
C37 N7 C41 C40 0(2) . . . . ?
Zn2 N7 C41 C40 -166.3(13) . . . . ?
C37 N7 C41 C42 176.1(12) . . . . ?
Zn2 N7 C41 C42 10.1(15) . . . . ?
C39 C40 C41 N7 4(2) . . . . ?
C39 C40 C41 C42 -171.8(15) . . . . ?
C43 N8 C42 C41 178.5(14) . . . . ?
Zn2 N8 C42 C41 -2(2) . . . . ?
N7 C41 C42 N8 -6(2) . . . . ?
C40 C41 C42 N8 170.3(15) . . . . ?
C42 N8 C43 C44 -121.1(18) . . . . ?
Zn2 N8 C43 C44 59.6(19) . . . . ?
N8 C43 C44 N14 -55(2) . . . . ?
C47 N9 C46 C45 -119(3) . . . . ?
Zn1 N9 C46 C45 64(3) . . . . ?
N13 C45 C46 N9 -63(3) . . . . ?
C46 N9 C47 C48 -178.6(19) . . . . ?
Zn1 N9 C47 C48 -2(3) . . . . ?
C52 N10 C48 C49 1(3) . . . . ?
Zn1 N10 C48 C49 -164.1(17) . . . . ?
C52 N10 C48 C47 175.1(17) . . . . ?
Zn1 N10 C48 C47 10(2) . . . . ?
N9 C47 C48 N10 -7(3) . . . . ?
N9 C47 C48 C49 168(2) . . . . ?
N10 C48 C49 C50 -2(3) . . . . ?
C47 C48 C49 C50 -176(2) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C49 C50 C51 C52 -3(3) . . . . ?
C49 C50 C51 C53 172.4(16) . . . . ?
C48 N10 C52 C51 -1(2) . . . . ?
Zn1 N10 C52 C51 160.6(12) . . . . ?
C50 C51 C52 N10 2(2) . . . . ?
C53 C51 C52 N10 -173.6(14) . . . . ?
C52 C51 C53 C58 -23(2) . . . . ?
C50 C51 C53 C58 162.4(15) . . . . ?
C52 C51 C53 C54 151.5(14) . . . . ?
C50 C51 C53 C54 -23(2) . . . . ?
C58 C53 C54 C55 2(2) . . . . ?
C51 C53 C54 C55 -172.8(14) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C54 C55 C56 C57 -7(2) . . . . ?
C54 C55 C56 C60 172.5(14) . . . . ?
C55 C56 C57 C58 7(2) . . . . ?
C60 C56 C57 C58 -172.2(13) . . . . ?
C56 C57 C58 C53 -3(2) . . . . ?
C54 C53 C58 C57 -1(2) . . . . ?
C51 C53 C58 C57 173.1(14) . . . . ?
C63 N11 C59 C60 -7(2) . . . . ?
Zn2 N11 C59 C60 163.5(10) . . . . ?
N11 C59 C60 C61 3(2) . . . . ?
N11 C59 C60 C56 -169.3(12) . . . . ?
C55 C56 C60 C61 150.0(15) . . . . ?
C57 C56 C60 C61 -31(2) . . . . ?
C55 C56 C60 C59 -38(2) . . . . ?
C57 C56 C60 C59 140.9(13) . . . . ?
C59 C60 C61 C62 4(2) . . . . ?
C56 C60 C61 C62 175.6(13) . . . . ?
C60 C61 C62 C63 -6(2) . . . . ?
C61 C62 C63 N11 3(2) . . . . ?
C61 C62 C63 C64 -167.3(14) . . . . ?
C59 N11 C63 C62 3(2) . . . . ?
Zn2 N11 C63 C62 -168.5(11) . . . . ?
C59 N11 C63 C64 174.3(12) . . . . ?
Zn2 N11 C63 C64 2.3(15) . . . . ?
C65 N12 C64 C63 176.7(14) . . . . ?
Zn2 N12 C64 C63 -2(2) . . . . ?
C62 C63 C64 N12 170.2(15) . . . . ?
N11 C63 C64 N12 -1(2) . . . . ?
C64 N12 C65 C66 -116.6(18) . . . . ?
Zn2 N12 C65 C66 61.6(18) . . . . ?
N12 C65 C66 N14 -60.0(19) . . . . ?
C46 C45 N13 C23 -77(2) . . . . ?
C46 C45 N13 C1 146.4(17) . . . . ?
C24 C23 N13 C45 144.3(17) . . . . ?
C24 C23 N13 C1 -79(2) . . . . ?
C2 C1 N13 C45 -82(2) . . . . ?
C2 C1 N13 C23 141(2) . . . . ?
C21 C22 N14 C44 -81.4(19) . . . . ?
C21 C22 N14 C66 144.2(15) . . . . ?
C43 C44 N14 C22 141.0(15) . . . . ?
C43 C44 N14 C66 -82.4(17) . . . . ?
C65 C66 N14 C22 -79.3(18) . . . . ?
C65 C66 N14 C44 145.3(14) . . . . ?
C73 N15 C72 C71 -119.8(16) . . . . ?
Zn3 N15 C72 C71 57.5(17) . . . . ?
N27 C71 C72 N15 -55.6(18) . . . . ?
C72 N15 C73 C74 -178.2(14) . . . . ?
Zn3 N15 C73 C74 4(2) . . . . ?
C78 N16 C74 C75 0(2) . . . . ?
Zn3 N16 C74 C75 -165.3(12) . . . . ?
C78 N16 C74 C73 179.1(12) . . . . ?
Zn3 N16 C74 C73 13.4(15) . . . . ?
N15 C73 C74 N16 -13(2) . . . . ?
N15 C73 C74 C75 165.6(16) . . . . ?
N16 C74 C75 C76 2(2) . . . . ?
C73 C74 C75 C76 -177.0(14) . . . . ?
C74 C75 C76 C77 1(2) . . . . ?
C75 C76 C77 C78 -4(2) . . . . ?
C75 C76 C77 C79 171.3(13) . . . . ?
C74 N16 C78 C77 -5(2) . . . . ?
Zn3 N16 C78 C77 157.7(10) . . . . ?
C76 C77 C78 N16 6.5(19) . . . . ?
C79 C77 C78 N16 -169.4(12) . . . . ?
C78 C77 C79 C84 151.3(13) . . . . ?
C76 C77 C79 C84 -24(2) . . . . ?
C78 C77 C79 C80 -24.6(19) . . . . ?
C76 C77 C79 C80 159.9(13) . . . . ?
C84 C79 C80 C81 -5(2) . . . . ?
C77 C79 C80 C81 170.7(13) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C80 C81 C82 C83 5.1(19) . . . . ?
C80 C81 C82 C86 -171.8(12) . . . . ?
C81 C82 C83 C84 -5.5(19) . . . . ?
C86 C82 C83 C84 171.3(12) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
C80 C79 C84 C83 5.0(19) . . . . ?
C77 C79 C84 C83 -171.0(12) . . . . ?
C89 N17 C85 C86 -3(2) . . . . ?
Zn4 N17 C85 C86 159.7(10) . . . . ?
N17 C85 C86 C87 4(2) . . . . ?
N17 C85 C86 C82 -172.1(12) . . . . ?
C81 C82 C86 C85 149.7(13) . . . . ?
C83 C82 C86 C85 -27.0(19) . . . . ?
C81 C82 C86 C87 -26(2) . . . . ?
C83 C82 C86 C87 157.5(14) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C82 C86 C87 C88 176.5(14) . . . . ?
C86 C87 C88 C89 -6(3) . . . . ?
C85 N17 C89 C88 -3(2) . . . . ?
Zn4 N17 C89 C88 -168.6(14) . . . . ?
C85 N17 C89 C90 177.9(14) . . . . ?
Zn4 N17 C89 C90 11.9(17) . . . . ?
C87 C88 C89 N17 7(3) . . . . ?
C87 C88 C89 C90 -173.4(16) . . . . ?
C91 N18 C90 C89 -179.5(16) . . . . ?
Zn4 N18 C90 C89 0(2) . . . . ?
N17 C89 C90 N18 -9(2) . . . . ?
C88 C89 C90 N18 171.7(17) . . . . ?
C90 N18 C91 C92 -121.4(19) . . . . ?
Zn4 N18 C91 C92 60(2) . . . . ?
N18 C91 C92 N28 -56(2) . . . . ?
C95 N19 C94 C93 -120.4(18) . . . . ?
Zn3 N19 C94 C93 60.0(18) . . . . ?
N27 C93 C94 N19 -53(2) . . . . ?
C94 N19 C95 C96 -179.0(14) . . . . ?
Zn3 N19 C95 C96 1(2) . . . . ?
C100 N20 C96 C97 3(2) . . . . ?
Zn3 N20 C96 C97 -162.8(12) . . . . ?
C100 N20 C96 C95 179.0(12) . . . . ?
Zn3 N20 C96 C95 13.5(15) . . . . ?
N19 C95 C96 N20 -11(2) . . . . ?
N19 C95 C96 C97 165.6(16) . . . . ?
N20 C96 C97 C98 -2(2) . . . . ?
C95 C96 C97 C98 -178.0(15) . . . . ?
C96 C97 C98 C99 3(3) . . . . ?
C97 C98 C99 C100 -4(2) . . . . ?
C97 C98 C99 C101 175.7(15) . . . . ?
C96 N20 C100 C99 -4(2) . . . . ?
Zn3 N20 C100 C99 157.8(11) . . . . ?
C98 C99 C100 N20 5(2) . . . . ?
C101 C99 C100 N20 -174.7(12) . . . . ?
C100 C99 C101 C106 -16(2) . . . . ?
C98 C99 C101 C106 165.1(14) . . . . ?
C100 C99 C101 C102 155.9(13) . . . . ?
C98 C99 C101 C102 -23(2) . . . . ?
C106 C101 C102 C103 1(2) . . . . ?
C99 C101 C102 C103 -170.6(13) . . . . ?
C101 C102 C103 C104 -1(2) . . . . ?
C102 C103 C104 C105 -3(2) . . . . ?
C102 C103 C104 C108 172.0(14) . . . . ?
C103 C104 C105 C106 6(2) . . . . ?
C108 C104 C105 C106 -168.8(14) . . . . ?
C104 C105 C106 C101 -6(2) . . . . ?
C102 C101 C106 C105 2(2) . . . . ?
C99 C101 C106 C105 173.7(14) . . . . ?
C111 N21 C107 C108 -4.1(19) . . . . ?
Zn4 N21 C107 C108 164.4(10) . . . . ?
N21 C107 C108 C109 5(2) . . . . ?
N21 C107 C108 C104 -171.5(12) . . . . ?
C103 C104 C108 C109 149.8(15) . . . . ?
C105 C104 C108 C109 -35(2) . . . . ?
C103 C104 C108 C107 -34(2) . . . . ?
C105 C104 C108 C107 140.8(13) . . . . ?
C107 C108 C109 C110 -2(2) . . . . ?
C104 C108 C109 C110 174.0(13) . . . . ?
C108 C109 C110 C111 -1(2) . . . . ?
C109 C110 C111 N21 2(2) . . . . ?
C109 C110 C111 C112 -174.6(15) . . . . ?
C107 N21 C111 C110 0(2) . . . . ?
Zn4 N21 C111 C110 -170.1(13) . . . . ?
C107 N21 C111 C112 177.4(13) . . . . ?
Zn4 N21 C111 C112 6.8(16) . . . . ?
C113 N22 C112 C111 179.9(14) . . . . ?
Zn4 N22 C112 C111 4(2) . . . . ?
C110 C111 C112 N22 169.6(16) . . . . ?
N21 C111 C112 N22 -7(2) . . . . ?
C112 N22 C113 C114 -114.7(19) . . . . ?
Zn4 N22 C113 C114 61.6(19) . . . . ?
N22 C113 C114 N28 -57(2) . . . . ?
C117 N23 C116 C115 -113.9(18) . . . . ?
Zn3 N23 C116 C115 59.3(19) . . . . ?
N27 C115 C116 N23 -56(2) . . . . ?
C116 N23 C117 C118 -179.9(13) . . . . ?
Zn3 N23 C117 C118 7(2) . . . . ?
C122 N24 C118 C119 -3(2) . . . . ?
Zn3 N24 C118 C119 -173.0(12) . . . . ?
C122 N24 C118 C117 173.9(12) . . . . ?
Zn3 N24 C118 C117 3.7(15) . . . . ?
N23 C117 C118 N24 -7(2) . . . . ?
N23 C117 C118 C119 169.6(16) . . . . ?
N24 C118 C119 C120 5(2) . . . . ?
C117 C118 C119 C120 -171.5(15) . . . . ?
C118 C119 C120 C121 -2(2) . . . . ?
C119 C120 C121 C122 -2(2) . . . . ?
C119 C120 C121 C123 173.6(13) . . . . ?
C118 N24 C122 C121 -2(2) . . . . ?
Zn3 N24 C122 C121 166.1(10) . . . . ?
C120 C121 C122 N24 4(2) . . . . ?
C123 C121 C122 N24 -171.5(12) . . . . ?
C122 C121 C123 C128 -33.2(19) . . . . ?
C120 C121 C123 C128 151.5(13) . . . . ?
C122 C121 C123 C124 137.8(13) . . . . ?
C120 C121 C123 C124 -37.6(19) . . . . ?
C128 C123 C124 C125 1(2) . . . . ?
C121 C123 C124 C125 -170.3(13) . . . . ?
C123 C124 C125 C126 0(2) . . . . ?
C124 C125 C126 C127 -2(2) . . . . ?
C124 C125 C126 C130 173.6(13) . . . . ?
C125 C126 C127 C128 3.1(19) . . . . ?
C130 C126 C127 C128 -172.3(13) . . . . ?
C124 C123 C128 C127 0(2) . . . . ?
C121 C123 C128 C127 171.7(12) . . . . ?
C126 C127 C128 C123 -3(2) . . . . ?
C133 N25 C129 C130 -2(2) . . . . ?
Zn4 N25 C129 C130 158.8(10) . . . . ?
N25 C129 C130 C131 2(2) . . . . ?
N25 C129 C130 C126 -172.2(12) . . . . ?
C125 C126 C130 C129 -26.1(19) . . . . ?
C127 C126 C130 C129 149.0(13) . . . . ?
C125 C126 C130 C131 159.7(13) . . . . ?
C127 C126 C130 C131 -25.2(19) . . . . ?
C129 C130 C131 C132 -1(2) . . . . ?
C126 C130 C131 C132 173.4(13) . . . . ?
C130 C131 C132 C133 -1(2) . . . . ?
C131 C132 C133 N25 1(2) . . . . ?
C131 C132 C133 C134 -177.1(14) . . . . ?
C129 N25 C133 C132 0(2) . . . . ?
Zn4 N25 C133 C132 -164.5(13) . . . . ?
C129 N25 C133 C134 178.3(13) . . . . ?
Zn4 N25 C133 C134 13.8(16) . . . . ?
C135 N26 C134 C133 -179.9(14) . . . . ?
Zn4 N26 C134 C133 6(2) . . . . ?
C132 C133 C134 N26 164.0(15) . . . . ?
N25 C133 C134 N26 -14(2) . . . . ?
C134 N26 C135 C136 -119.5(18) . . . . ?
Zn4 N26 C135 C136 54.4(19) . . . . ?
N26 C135 C136 N28 -51(2) . . . . ?
C116 C115 N27 C93 -85(2) . . . . ?
C116 C115 N27 C71 141.2(16) . . . . ?
C94 C93 N27 C115 144.9(15) . . . . ?
C94 C93 N27 C71 -81.6(17) . . . . ?
C72 C71 N27 C115 -80.2(17) . . . . ?
C72 C71 N27 C93 143.1(14) . . . . ?
C91 C92 N28 C114 -84(2) . . . . ?
C91 C92 N28 C136 142.3(16) . . . . ?
C113 C114 N28 C92 143.3(16) . . . . ?
C113 C114 N28 C136 -83.0(19) . . . . ?
C135 C136 N28 C92 -84.8(19) . . . . ?
C135 C136 N28 C114 140.5(15) . . . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_egp310_sq
_database_code_depnum_ccdc_archive 'CCDC 1837543'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_egp310_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 
Despite the use of synchrotron radiation and rapid sample 
handling, few reflections at greater than 0.9 \%A resolution 
were observed and the data was trimmed accordingly. 
;
_vrf_PLAT331_egp310_sq           
;
PROBLEM: Small Aver Phenyl C-C Dist C137      -C139     .       1.31 Ang.  
RESPONSE: 
These unusually short bond lengths arise from a benzene molecule 
located on a special position for which some additional minor 
disorder was not modelled. 
;
_vrf_PLAT260_egp310_sq           
;
PROBLEM: Large Average Ueq of Residue Including      C113      0.154 Check 
RESPONSE: 
These alerts result from thermal motion and/or minor
unresolved disorder of solvent molecules or anions.
;
_vrf_PLAT420_egp310_sq           
;
PROBLEM: D-H Without Acceptor       O1W      --H1W      .     Please Check 
RESPONSE: 
Water molecule coordinated to one of the zinc porphyrin centres. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C408 H264 Co8 N72 Zn6, 16(C1 F3 O3 S1), 16(C6 H6), 11.5(C2 H3 N), 5.75 (H2 O)'
;
_chemical_formula_sum            'C543 H406 Co8 F48 N83.50 O53.75 S16 Zn6'
_chemical_formula_weight         11249.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

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

_cell_length_a                   34.300(5)
_cell_length_b                   34.300(5)
_cell_length_c                   27.428(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32269(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52777
_cell_measurement_theta_max      24.6318616223
_cell_measurement_theta_min      1.46961044914

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             11525
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.500
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_T_min  0.952391076963
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_detector                 'Photon counting pixel array'
_diffrn_radiation_type           Synchrotron
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            130101
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.720
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_full        22.502
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             22840
_reflns_number_gt                16227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Diamond GDA'
_computing_cell_refinement       
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;


_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22840
_refine_ls_number_parameters     2077
_refine_ls_number_restraints     4280
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1019
_refine_ls_wR_factor_ref         0.3215
_refine_ls_wR_factor_gt          0.3039
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45549(2) 0.65477(3) 0.04896(3) 0.0802(3) Uani 1 1 d . . . . .
Co2 Co 0.85098(2) 0.45584(2) 0.59566(3) 0.0684(3) Uani 1 1 d . . . . .
Zn1 Zn 0.65133(2) 0.55220(2) 0.32164(2) 0.0726(3) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.750000 0.59035(8) 0.0985(6) Uani 1 4 d S T P . .
Zn3 Zn 0.750000 0.750000 0.05604(8) 0.1014(6) Uani 1 4 d S T P . .
N1 N 0.89971(15) 0.42188(14) 0.5725(2) 0.0835(13) Uani 1 1 d . U . . .
N2 N 0.84227(13) 0.45210(11) 0.51856(18) 0.0656(11) Uani 1 1 d . U . . .
N3 N 0.8276(2) 0.45213(19) -0.0251(2) 0.1062(18) Uani 1 1 d . U . . .
N4 N 0.78659(14) 0.47710(14) 0.05128(18) 0.0772(12) Uani 1 1 d . U . . .
N5 N 0.39961(14) 0.67425(17) 0.0696(2) 0.0910(15) Uani 1 1 d . U . . .
N6 N 0.45553(14) 0.64531(15) 0.1263(2) 0.0791(13) Uani 1 1 d . U . . .
N7 N 0.46186(17) 0.63024(17) 0.66851(19) 0.0894(14) Uani 1 1 d . U . . .
N8 N 0.50780(12) 0.61402(12) 0.59298(17) 0.0659(11) Uani 1 1 d . U . . .
N9 N 0.44175(16) 0.59528(17) 0.0397(2) 0.0977(16) Uani 1 1 d . U . . .
N10 N 0.51189(14) 0.62865(15) 0.03930(18) 0.0777(12) Uani 1 1 d . U . . .
N11 N 0.81105(17) 0.41041(13) 0.6097(2) 0.0886(15) Uani 1 1 d . U . . .
N12 N 0.79734(13) 0.48689(11) 0.60907(16) 0.0639(10) Uani 1 1 d . U . . .
N13 N 0.70697(13) 0.53271(13) 0.31185(17) 0.0680(11) Uani 1 1 d . U . . .
N14 N 0.64621(12) 0.56291(13) 0.24889(17) 0.0667(11) Uani 1 1 d . U . . .
N15 N 0.60009(12) 0.58243(12) 0.33264(16) 0.0620(10) Uani 1 1 d . U . . .
N16 N 0.66068(12) 0.55278(11) 0.39563(16) 0.0598(10) Uani 1 1 d . U . . .
N17 N 0.69349(14) 0.76900(14) 0.04996(19) 0.0786(13) Uani 1 1 d . U . . .
N18 N 0.71647(11) 0.70059(11) 0.59600(16) 0.0583(10) Uani 1 1 d . U . . .
C1 C 0.9284(2) 0.4063(2) 0.5994(3) 0.101(2) Uani 1 1 d . U . . .
H1 H 0.926603 0.407149 0.633908 0.121 Uiso 1 1 calc R U . . .
C2 C 0.9613(2) 0.3886(2) 0.5774(3) 0.117(3) Uani 1 1 d . U . . .
H2 H 0.981603 0.378276 0.597122 0.140 Uiso 1 1 calc R U . . .
C3 C 0.9637(2) 0.3863(3) 0.5279(3) 0.127(3) Uani 1 1 d . U . . .
H3 H 0.985425 0.374094 0.512841 0.152 Uiso 1 1 calc R U . . .
C4 C 0.9347(2) 0.4017(2) 0.5002(3) 0.110(2) Uani 1 1 d . U . . .
H4 H 0.935954 0.400550 0.465587 0.132 Uiso 1 1 calc R U . . .
C5 C 0.90274(18) 0.41922(18) 0.5235(3) 0.0839(16) Uani 1 1 d . U . . .
C6 C 0.87074(18) 0.43586(16) 0.4961(2) 0.0783(15) Uani 1 1 d . U . . .
H6 H 0.870836 0.434752 0.461533 0.094 Uiso 1 1 calc R U . . .
C7 C 0.81293(15) 0.46979(14) 0.4890(2) 0.0631(12) Uani 1 1 d . U . . .
C8 C 0.77516(16) 0.45571(15) 0.4894(2) 0.0711(14) Uani 1 1 d . U . . .
H8 H 0.768578 0.434255 0.509686 0.085 Uiso 1 1 calc R U . . .
C9 C 0.74676(16) 0.47280(15) 0.4602(2) 0.0704(14) Uani 1 1 d . U . . .
H9 H 0.720897 0.462900 0.460340 0.084 Uiso 1 1 calc R U . . .
C10 C 0.75639(15) 0.50465(14) 0.4305(2) 0.0638(12) Uani 1 1 d . U . . .
C11 C 0.79376(15) 0.51887(15) 0.4315(2) 0.0651(12) Uani 1 1 d . U . . .
H11 H 0.800315 0.540820 0.411988 0.078 Uiso 1 1 calc R U . . .
C12 C 0.82215(15) 0.50162(15) 0.46043(19) 0.0645(12) Uani 1 1 d . U . . .
H12 H 0.847935 0.511732 0.460572 0.077 Uiso 1 1 calc R U . . .
C13 C 0.8490(3) 0.4395(3) -0.0621(3) 0.151(4) Uani 1 1 d . U . . .
H13 H 0.875232 0.431703 -0.056653 0.181 Uiso 1 1 calc R U . . .
C14 C 0.8335(5) 0.4375(5) -0.1083(4) 0.199(5) Uani 1 1 d . U . . .
H14 H 0.847880 0.425512 -0.133908 0.238 Uiso 1 1 calc R U . . .
C15 C 0.7988(5) 0.4522(6) -0.1171(4) 0.215(6) Uani 1 1 d . U . . .
H15 H 0.788926 0.452606 -0.149433 0.258 Uiso 1 1 calc R U . . .
C16 C 0.7757(3) 0.4676(4) -0.0779(3) 0.175(4) Uani 1 1 d . U . . .
H16 H 0.750607 0.478440 -0.083618 0.211 Uiso 1 1 calc R U . . .
C17 C 0.7911(3) 0.4660(3) -0.0328(3) 0.114(2) Uani 1 1 d . U . . .
C18 C 0.7707(2) 0.4788(2) 0.0106(3) 0.0959(19) Uani 1 1 d . U . . .
H18 H 0.744857 0.488670 0.008012 0.115 Uiso 1 1 calc R U . . .
C19 C 0.76636(17) 0.49059(17) 0.0942(2) 0.0727(14) Uani 1 1 d . U . . .
C20 C 0.76375(18) 0.53018(17) 0.1030(2) 0.0757(14) Uani 1 1 d . U . . .
H20 H 0.774619 0.548305 0.080583 0.091 Uiso 1 1 calc R U . . .
C21 C 0.74513(18) 0.54316(17) 0.1448(2) 0.0779(15) Uani 1 1 d . U . . .
H21 H 0.743494 0.570367 0.150884 0.093 Uiso 1 1 calc R U . . .
C22 C 0.72902(17) 0.51755(17) 0.1774(2) 0.0711(13) Uani 1 1 d . U . . .
C23 C 0.73238(18) 0.47834(18) 0.1681(2) 0.0795(15) Uani 1 1 d . U . . .
H23 H 0.721577 0.460245 0.190579 0.095 Uiso 1 1 calc R U . . .
C24 C 0.75118(18) 0.46437(17) 0.1266(2) 0.0792(15) Uani 1 1 d . U . . .
H24 H 0.753402 0.437140 0.120915 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3721(2) 0.6902(2) 0.0413(3) 0.110(2) Uani 1 1 d . U . . .
H25 H 0.375846 0.691641 0.007002 0.132 Uiso 1 1 calc R U . . .
C26 C 0.3375(3) 0.7049(3) 0.0622(4) 0.137(3) Uani 1 1 d . U . . .
H26 H 0.318052 0.715508 0.041381 0.165 Uiso 1 1 calc R U . . .
C27 C 0.3311(3) 0.7044(4) 0.1098(5) 0.152(4) Uani 1 1 d . U . . .
H27 H 0.307952 0.714973 0.123288 0.182 Uiso 1 1 calc R U . . .
C28 C 0.3592(2) 0.6880(3) 0.1390(4) 0.136(3) Uani 1 1 d . U . . .
H28 H 0.355746 0.686949 0.173328 0.163 Uiso 1 1 calc R U . . .
C29 C 0.3927(2) 0.6730(2) 0.1176(3) 0.103(2) Uani 1 1 d . U . . .
C30 C 0.4249(2) 0.6567(2) 0.1468(3) 0.0955(19) Uani 1 1 d . U . . .
H30 H 0.422418 0.654851 0.181184 0.115 Uiso 1 1 calc R U . . .
C31 C 0.48664(15) 0.63177(17) 0.1575(2) 0.0718(14) Uani 1 1 d . U . . .
C32 C 0.49560(18) 0.59235(18) 0.1600(3) 0.0869(17) Uani 1 1 d . U . . .
H32 H 0.480700 0.573893 0.142159 0.104 Uiso 1 1 calc R U . . .
C33 C 0.52624(17) 0.58018(18) 0.1887(2) 0.0807(16) Uani 1 1 d . U . . .
H33 H 0.532182 0.553167 0.190621 0.097 Uiso 1 1 calc R U . . .
C34 C 0.54864(15) 0.60663(16) 0.2150(2) 0.0674(13) Uani 1 1 d . U . . .
C35 C 0.53926(16) 0.64579(16) 0.2115(2) 0.0722(14) Uani 1 1 d . U . . .
H35 H 0.554085 0.664325 0.229312 0.087 Uiso 1 1 calc R U . . .
C36 C 0.50844(17) 0.65870(18) 0.1822(2) 0.0745(15) Uani 1 1 d . U . . .
H36 H 0.502752 0.685717 0.179499 0.089 Uiso 1 1 calc R U . . .
C37 C 0.4369(3) 0.6370(3) 0.7052(3) 0.125(3) Uani 1 1 d . U . . .
H37 H 0.413977 0.651847 0.699774 0.150 Uiso 1 1 calc R U . . .
C38 C 0.4451(4) 0.6218(5) 0.7517(4) 0.176(4) Uani 1 1 d . U . . .
H38 H 0.427214 0.626533 0.777477 0.211 Uiso 1 1 calc R U . . .
C39 C 0.4774(5) 0.6009(5) 0.7607(4) 0.193(5) Uani 1 1 d . U . . .
H39 H 0.483554 0.592387 0.792785 0.232 Uiso 1 1 calc R U . . .
C40 C 0.5013(4) 0.5921(3) 0.7215(3) 0.161(4) Uani 1 1 d . U . . .
H40 H 0.522435 0.574570 0.725564 0.193 Uiso 1 1 calc R U . . .
C41 C 0.4944(3) 0.6087(2) 0.6768(2) 0.101(2) Uani 1 1 d . U . . .
C42 C 0.5185(2) 0.60111(19) 0.6346(2) 0.0867(16) Uani 1 1 d . U . . .
H42 H 0.542014 0.586690 0.637742 0.104 Uiso 1 1 calc R U . . .
C43 C 0.53089(14) 0.60554(14) 0.5504(2) 0.0616(12) Uani 1 1 d . U . . .
C44 C 0.56410(15) 0.62759(15) 0.5409(2) 0.0639(12) Uani 1 1 d . U . . .
H44 H 0.571894 0.647668 0.562668 0.077 Uiso 1 1 calc R U . . .
C45 C 0.58555(14) 0.61996(14) 0.4995(2) 0.0630(12) Uani 1 1 d . U . . .
H45 H 0.608206 0.635021 0.493031 0.076 Uiso 1 1 calc R U . . .
C46 C 0.57483(14) 0.59070(14) 0.46692(19) 0.0604(11) Uani 1 1 d . U . . .
C47 C 0.54122(16) 0.57018(16) 0.4776(2) 0.0728(14) Uani 1 1 d . U . . .
H47 H 0.532924 0.550337 0.455821 0.087 Uiso 1 1 calc R U . . .
C48 C 0.51939(16) 0.57734(16) 0.5186(2) 0.0739(14) Uani 1 1 d . U . . .
H48 H 0.496375 0.562716 0.524645 0.089 Uiso 1 1 calc R U . . .
C49 C 0.4062(2) 0.5789(3) 0.0390(4) 0.129(3) Uani 1 1 d . U . . .
H49 H 0.383860 0.595156 0.039492 0.155 Uiso 1 1 calc R U . . .
C50 C 0.4014(3) 0.5392(3) 0.0376(5) 0.152(4) Uani 1 1 d . U . . .
H50 H 0.375907 0.528450 0.036681 0.183 Uiso 1 1 calc R U . . .
C51 C 0.4325(3) 0.5157(3) 0.0376(4) 0.145(4) Uani 1 1 d . U . . .
H51 H 0.429286 0.488213 0.037402 0.174 Uiso 1 1 calc R U . . .
C52 C 0.4698(2) 0.5323(2) 0.0378(3) 0.117(3) Uani 1 1 d . U . . .
H52 H 0.492432 0.516268 0.037732 0.141 Uiso 1 1 calc R U . . .
C53 C 0.4730(2) 0.5716(2) 0.0383(3) 0.0936(18) Uani 1 1 d . U . . .
C54 C 0.51051(19) 0.59185(19) 0.0389(2) 0.0812(15) Uani 1 1 d . U . . .
H54 H 0.534025 0.577215 0.039021 0.097 Uiso 1 1 calc R U . . .
C55 C 0.54910(16) 0.64720(17) 0.0406(2) 0.0749(14) Uani 1 1 d . U . . .
C56 C 0.56141(18) 0.67042(18) 0.0020(2) 0.0799(15) Uani 1 1 d . U . . .
H56 H 0.545493 0.673346 -0.026064 0.096 Uiso 1 1 calc R U . . .
C57 C 0.59717(17) 0.68935(18) 0.0049(2) 0.0807(15) Uani 1 1 d . U . . .
H57 H 0.605346 0.705374 -0.021443 0.097 Uiso 1 1 calc R U . . .
C58 C 0.62142(17) 0.68539(17) 0.0456(2) 0.0792(15) Uani 1 1 d . U . . .
C59 C 0.57232(17) 0.64352(18) 0.0817(2) 0.0799(16) Uani 1 1 d . U . . .
H59 H 0.563631 0.628143 0.108365 0.096 Uiso 1 1 calc R U . . .
C60 C 0.60789(17) 0.66201(17) 0.0841(2) 0.0792(15) Uani 1 1 d . U . . .
H60 H 0.623602 0.658894 0.112317 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8181(3) 0.37194(18) 0.6111(3) 0.114(2) Uani 1 1 d . U . . .
H61 H 0.843709 0.362834 0.604630 0.136 Uiso 1 1 calc R U . . .
C62 C 0.7888(3) 0.3448(2) 0.6217(4) 0.146(4) Uani 1 1 d . U . . .
H62 H 0.794890 0.317866 0.623807 0.175 Uiso 1 1 calc R U . . .
C63 C 0.7511(3) 0.3576(2) 0.6292(5) 0.151(4) Uani 1 1 d . U . . .
H63 H 0.730639 0.339562 0.635636 0.181 Uiso 1 1 calc R U . . .
C64 C 0.7438(3) 0.39709(19) 0.6272(4) 0.123(3) Uani 1 1 d . U . . .
H64 H 0.718163 0.406971 0.631560 0.147 Uiso 1 1 calc R U . . .
C65 C 0.7751(2) 0.42228(16) 0.6184(3) 0.0888(18) Uani 1 1 d . U . . .
C66 C 0.76863(18) 0.46507(15) 0.6171(2) 0.0782(16) Uani 1 1 d . U . . .
H66 H 0.743374 0.475687 0.622212 0.094 Uiso 1 1 calc R U . . .
C67 C 0.78997(14) 0.52809(13) 0.6065(2) 0.0583(11) Uani 1 1 d . U . . .
C68 C 0.77228(14) 0.54355(13) 0.5662(2) 0.0612(12) Uani 1 1 d . U . . .
H68 H 0.764179 0.526968 0.540360 0.073 Uiso 1 1 calc R U . . .
C69 C 0.76617(14) 0.58359(13) 0.5630(2) 0.0612(12) Uani 1 1 d . U . . .
H69 H 0.754219 0.594197 0.534734 0.073 Uiso 1 1 calc R U . . .
C70 C 0.77726(13) 0.60806(13) 0.6004(2) 0.0578(11) Uani 1 1 d . U . . .
C71 C 0.79570(15) 0.59219(14) 0.6399(2) 0.0655(13) Uani 1 1 d . U . . .
H71 H 0.804117 0.608854 0.665454 0.079 Uiso 1 1 calc R U . . .
C72 C 0.80252(16) 0.55215(14) 0.6437(2) 0.0668(13) Uani 1 1 d . U . . .
H72 H 0.815551 0.541686 0.671290 0.080 Uiso 1 1 calc R U . . .
C73 C 0.72585(15) 0.52211(14) 0.3971(2) 0.0649(12) Uani 1 1 d . U . . .
C74 C 0.73238(16) 0.51975(15) 0.3477(2) 0.0680(13) Uani 1 1 d . U . . .
C75 C 0.76631(19) 0.5028(2) 0.3241(2) 0.0843(17) Uani 1 1 d . U . . .
H75 H 0.788499 0.492059 0.339954 0.101 Uiso 1 1 calc R U . . .
C76 C 0.76047(18) 0.50506(18) 0.2762(2) 0.0833(16) Uani 1 1 d . U . . .
H76 H 0.777816 0.495948 0.251726 0.100 Uiso 1 1 calc R U . . .
C77 C 0.72362(16) 0.52355(16) 0.2678(2) 0.0712(13) Uani 1 1 d . U . . .
C78 C 0.70749(16) 0.53158(16) 0.2217(2) 0.0716(13) Uani 1 1 d . U . . .
C79 C 0.67211(17) 0.55049(16) 0.2130(2) 0.0703(13) Uani 1 1 d . U . . .
C80 C 0.65605(18) 0.55925(18) 0.1661(2) 0.0776(15) Uani 1 1 d . U . . .
H80 H 0.668058 0.554158 0.135507 0.093 Uiso 1 1 calc R U . . .
C81 C 0.62088(18) 0.57599(18) 0.1728(2) 0.0765(15) Uani 1 1 d . U . . .
H81 H 0.603528 0.584751 0.148181 0.092 Uiso 1 1 calc R U . . .
C82 C 0.61476(15) 0.57799(16) 0.2246(2) 0.0686(13) Uani 1 1 d . U . . .
C83 C 0.58073(15) 0.59295(15) 0.2476(2) 0.0660(12) Uani 1 1 d . U . . .
C84 C 0.57484(15) 0.59541(15) 0.2972(2) 0.0642(12) Uani 1 1 d . U . . .
C85 C 0.54032(16) 0.61057(17) 0.3204(2) 0.0717(14) Uani 1 1 d . U . . .
H85 H 0.518226 0.621136 0.304270 0.086 Uiso 1 1 calc R U . . .
C86 C 0.54477(15) 0.60719(16) 0.3690(2) 0.0704(13) Uani 1 1 d . U . . .
H86 H 0.526703 0.615053 0.393337 0.084 Uiso 1 1 calc R U . . .
C87 C 0.58215(14) 0.58938(14) 0.3769(2) 0.0627(12) Uani 1 1 d . U . . .
C88 C 0.59831(14) 0.58201(14) 0.42333(19) 0.0606(11) Uani 1 1 d . U . . .
C89 C 0.63569(14) 0.56601(13) 0.43134(19) 0.0583(11) Uani 1 1 d . U . . .
C90 C 0.65263(14) 0.55979(14) 0.4787(2) 0.0603(12) Uani 1 1 d . U . . .
H90 H 0.641261 0.566324 0.509183 0.072 Uiso 1 1 calc R U . . .
C91 C 0.68762(14) 0.54299(14) 0.4716(2) 0.0617(12) Uani 1 1 d . U . . .
H91 H 0.705602 0.535486 0.496211 0.074 Uiso 1 1 calc R U . . .
C92 C 0.69277(14) 0.53847(13) 0.41972(19) 0.0592(11) Uani 1 1 d . U . . .
C93 C 0.66017(17) 0.70495(18) 0.0482(2) 0.0793(15) Uani 1 1 d . U . . .
C94 C 0.66060(17) 0.74584(18) 0.0483(2) 0.0797(15) Uani 1 1 d . U . . .
C95 C 0.62709(18) 0.77050(18) 0.0474(3) 0.0896(18) Uani 1 1 d . U . . .
H95 H 0.600749 0.761956 0.046809 0.108 Uiso 1 1 calc R U . . .
C96 C 0.63888(18) 0.80742(19) 0.0476(3) 0.0892(18) Uani 1 1 d . U . . .
H96 H 0.622608 0.829826 0.046898 0.107 Uiso 1 1 calc R U . . .
C97 C 0.68081(17) 0.80722(17) 0.0491(2) 0.0779(15) Uani 1 1 d . U . . .
C98 C 0.76930(13) 0.65138(13) 0.5978(2) 0.0602(12) Uani 1 1 d . U . . .
C99 C 0.72973(14) 0.66275(13) 0.5966(2) 0.0606(12) Uani 1 1 d . U . . .
C100 C 0.69717(15) 0.63666(14) 0.5984(2) 0.0706(15) Uani 1 1 d . U . . .
H100 H 0.698310 0.608999 0.599576 0.085 Uiso 1 1 calc R U . . .
C101 C 0.66469(14) 0.65857(14) 0.5980(2) 0.0693(15) Uani 1 1 d . U . . .
H101 H 0.638608 0.649269 0.598194 0.083 Uiso 1 1 calc R U . . .
C102 C 0.67674(13) 0.69871(14) 0.5972(2) 0.0609(12) Uani 1 1 d . U . . .
C107 C 0.5228(4) 0.5099(4) 0.2949(4) 0.123(4) Uani 0.5 1 d G U P A 1
H107 H 0.540112 0.511419 0.267972 0.147 Uiso 0.5 1 calc R U P A 1
C108 C 0.4836(4) 0.5190(4) 0.2888(4) 0.137(4) Uani 0.5 1 d G U P A 1
H108 H 0.474125 0.526682 0.257748 0.165 Uiso 0.5 1 calc R U P A 1
C109 C 0.4582(3) 0.5167(4) 0.3283(5) 0.140(4) Uani 0.5 1 d G U P A 1
H109 H 0.431413 0.522910 0.324105 0.169 Uiso 0.5 1 calc R U P A 1
C110 C 0.4720(4) 0.5054(4) 0.3737(4) 0.128(4) Uani 0.5 1 d G U P A 1
H110 H 0.454688 0.503875 0.400686 0.154 Uiso 0.5 1 calc R U P A 1
C111 C 0.5112(4) 0.4963(5) 0.3798(4) 0.116(4) Uani 0.5 1 d G U P A 1
H111 H 0.520676 0.488611 0.410910 0.139 Uiso 0.5 1 calc R U P A 1
C112 C 0.5366(3) 0.4986(5) 0.3404(5) 0.118(4) Uani 0.5 1 d G U P A 1
H112 H 0.563388 0.492383 0.344554 0.142 Uiso 0.5 1 calc R U P A 1
C207 C 0.5238(14) 0.5029(18) 0.2786(19) 0.127(7) Uiso 0.125 1 d G U P B 2
H207 H 0.543900 0.507671 0.255446 0.152 Uiso 0.125 1 calc R U P B 2
C208 C 0.4864(16) 0.4936(16) 0.2628(15) 0.132(8) Uiso 0.125 1 d G U P B 2
H208 H 0.480990 0.492018 0.228875 0.158 Uiso 0.125 1 calc R U P B 2
C209 C 0.4571(13) 0.4867(17) 0.2966(19) 0.135(8) Uiso 0.125 1 d G U P B 2
H209 H 0.431528 0.480357 0.285794 0.162 Uiso 0.125 1 calc R U P B 2
C210 C 0.4651(15) 0.4891(17) 0.3462(17) 0.131(6) Uiso 0.125 1 d G U P B 2
H210 H 0.444976 0.484348 0.369285 0.157 Uiso 0.125 1 calc R U P B 2
C211 C 0.5024(17) 0.498(2) 0.3620(15) 0.122(6) Uiso 0.125 1 d G U P B 2
H211 H 0.507886 0.500002 0.395856 0.146 Uiso 0.125 1 calc R U P B 2
C212 C 0.5318(13) 0.505(2) 0.328(2) 0.118(6) Uiso 0.125 1 d G U P B 2
H212 H 0.557348 0.511663 0.338938 0.142 Uiso 0.125 1 calc R U P B 2
C113 C 0.1591(4) 0.5705(3) 0.7144(5) 0.130(5) Uani 0.5 1 d G U P C 1
H113 H 0.161219 0.542945 0.712777 0.157 Uiso 0.5 1 calc R U P C 1
C114 C 0.1912(3) 0.5928(3) 0.7278(4) 0.125(5) Uani 0.5 1 d G U P C 1
H114 H 0.215250 0.580498 0.735309 0.150 Uiso 0.5 1 calc R U P C 1
C115 C 0.1881(4) 0.6332(3) 0.7301(5) 0.144(6) Uani 0.5 1 d G U P C 1
H115 H 0.210039 0.648447 0.739258 0.173 Uiso 0.5 1 calc R U P C 1
C116 C 0.1529(5) 0.6513(3) 0.7191(5) 0.158(7) Uani 0.5 1 d G U P C 1
H116 H 0.150799 0.678843 0.720676 0.190 Uiso 0.5 1 calc R U P C 1
C117 C 0.1208(4) 0.6289(5) 0.7057(6) 0.186(8) Uani 0.5 1 d G U P C 1
H117 H 0.096768 0.641290 0.698144 0.223 Uiso 0.5 1 calc R U P C 1
C118 C 0.1239(3) 0.5886(5) 0.7033(6) 0.180(7) Uani 0.5 1 d G U P C 1
H118 H 0.101977 0.573341 0.694194 0.216 Uiso 0.5 1 calc R U P C 1
C119 C 0.7771(2) 0.6528(2) 0.1790(2) 0.104(3) Uani 0.647(3) 1 d G U P D 1
H119 H 0.784563 0.663614 0.148450 0.125 Uiso 0.647(3) 1 calc R U P D 1
C120 C 0.7379(2) 0.6499(2) 0.1911(3) 0.109(3) Uani 0.647(3) 1 d G U P D 1
H120 H 0.718524 0.658608 0.168920 0.131 Uiso 0.647(3) 1 calc R U P D 1
C121 C 0.7270(2) 0.6341(2) 0.2358(3) 0.115(3) Uani 0.647(3) 1 d G U P D 1
H121 H 0.700197 0.632055 0.244090 0.138 Uiso 0.647(3) 1 calc R U P D 1
C122 C 0.7554(3) 0.6213(2) 0.2683(2) 0.114(3) Uani 0.647(3) 1 d G U P D 1
H122 H 0.747910 0.610506 0.298790 0.137 Uiso 0.647(3) 1 calc R U P D 1
C123 C 0.7946(2) 0.6243(2) 0.2561(3) 0.109(3) Uani 0.647(3) 1 d G U P D 1
H123 H 0.813950 0.615511 0.278322 0.130 Uiso 0.647(3) 1 calc R U P D 1
C124 C 0.80547(19) 0.6400(3) 0.2115(3) 0.107(3) Uani 0.647(3) 1 d G U P D 1
H124 H 0.832277 0.642065 0.203152 0.129 Uiso 0.647(3) 1 calc R U P D 1
C220 C 0.7868(9) 0.6110(8) 0.2797(10) 0.118(7) Uiso 0.195(3) 1 d G U P E 2
H220 H 0.778704 0.593507 0.304639 0.142 Uiso 0.195(3) 1 calc R U P E 2
C221 C 0.8220(8) 0.6308(9) 0.2841(9) 0.125(8) Uiso 0.195(3) 1 d G U P E 2
H221 H 0.837926 0.626863 0.311968 0.150 Uiso 0.195(3) 1 calc R U P E 2
C222 C 0.8338(7) 0.6564(9) 0.2477(11) 0.119(6) Uiso 0.195(3) 1 d G U P E 2
H222 H 0.857812 0.669936 0.250660 0.143 Uiso 0.195(3) 1 calc R U P E 2
C223 C 0.8104(9) 0.6622(9) 0.2069(10) 0.117(5) Uiso 0.195(3) 1 d G U P E 2
H223 H 0.818478 0.679651 0.182022 0.140 Uiso 0.195(3) 1 calc R U P E 2
C224 C 0.7752(8) 0.6424(9) 0.2026(9) 0.113(5) Uiso 0.195(3) 1 d G U P E 2
H224 H 0.759256 0.646296 0.174692 0.136 Uiso 0.195(3) 1 calc R U P E 2
C219 C 0.7634(7) 0.6168(9) 0.2390(11) 0.112(5) Uiso 0.195(3) 1 d G U P E 2
H219 H 0.739369 0.603223 0.235999 0.134 Uiso 0.195(3) 1 calc R U P E 2
C319 C 0.8218(9) 0.6417(10) 0.2305(13) 0.108(6) Uiso 0.158(3) 1 d G U P F 3
H319 H 0.838989 0.627239 0.250741 0.130 Uiso 0.158(3) 1 calc R U P F 3
C320 C 0.7839(10) 0.6288(9) 0.2229(14) 0.108(4) Uiso 0.158(3) 1 d G U P F 3
H320 H 0.775118 0.605514 0.238064 0.129 Uiso 0.158(3) 1 calc R U P F 3
C321 C 0.7588(8) 0.6500(11) 0.1932(14) 0.111(5) Uiso 0.158(3) 1 d G U P F 3
H321 H 0.732886 0.641205 0.188095 0.133 Uiso 0.158(3) 1 calc R U P F 3
C322 C 0.7717(10) 0.6841(11) 0.1711(13) 0.120(6) Uiso 0.158(3) 1 d G U P F 3
H322 H 0.754522 0.698623 0.150803 0.143 Uiso 0.158(3) 1 calc R U P F 3
C323 C 0.8096(11) 0.6970(9) 0.1786(13) 0.123(8) Uiso 0.158(3) 1 d G U P F 3
H323 H 0.818393 0.720349 0.163480 0.147 Uiso 0.158(3) 1 calc R U P F 3
C324 C 0.8347(8) 0.6758(10) 0.2083(14) 0.118(7) Uiso 0.158(3) 1 d G U P F 3
H324 H 0.860626 0.684657 0.213449 0.141 Uiso 0.158(3) 1 calc R U P F 3
C125 C 0.68412(18) 0.6744(2) 0.4580(3) 0.121(3) Uani 0.75 1 d G U P G 1
H125 H 0.703759 0.667925 0.481042 0.145 Uiso 0.75 1 calc R U P G 1
C126 C 0.6585(2) 0.7049(2) 0.4675(2) 0.106(3) Uani 0.75 1 d G U P G 1
H126 H 0.660709 0.719286 0.497005 0.127 Uiso 0.75 1 calc R U P G 1
C127 C 0.62981(17) 0.71447(19) 0.4338(3) 0.104(2) Uani 0.75 1 d G U P G 1
H127 H 0.612333 0.735318 0.440290 0.125 Uiso 0.75 1 calc R U P G 1
C128 C 0.62665(18) 0.6935(2) 0.3906(2) 0.113(3) Uani 0.75 1 d G U P G 1
H128 H 0.607007 0.699990 0.367610 0.136 Uiso 0.75 1 calc R U P G 1
C129 C 0.6522(2) 0.6630(2) 0.3812(2) 0.129(3) Uani 0.75 1 d G U P G 1
H129 H 0.650056 0.648629 0.351646 0.154 Uiso 0.75 1 calc R U P G 1
C130 C 0.6810(2) 0.65345(18) 0.4148(3) 0.131(3) Uani 0.75 1 d G U P G 1
H130 H 0.698433 0.632596 0.408361 0.158 Uiso 0.75 1 calc R U P G 1
C131 C 0.7959(2) 0.3621(3) 0.4503(4) 0.169(5) Uani 0.75 1 d G U P . .
H131 H 0.771522 0.374220 0.444062 0.203 Uiso 0.75 1 calc R U P . .
C132 C 0.8267(3) 0.3670(3) 0.4178(4) 0.160(5) Uani 0.75 1 d G U P . .
H132 H 0.823269 0.382497 0.389439 0.192 Uiso 0.75 1 calc R U P . .
C133 C 0.8623(3) 0.3492(3) 0.4269(4) 0.144(4) Uani 0.75 1 d G U P . .
H133 H 0.883356 0.352597 0.404747 0.172 Uiso 0.75 1 calc R U P . .
C134 C 0.8673(2) 0.3266(3) 0.4685(4) 0.156(4) Uani 0.75 1 d G U P . .
H134 H 0.891695 0.314420 0.474678 0.187 Uiso 0.75 1 calc R U P . .
C135 C 0.8366(4) 0.3216(3) 0.5009(3) 0.166(5) Uani 0.75 1 d G U P . .
H135 H 0.839949 0.306143 0.529302 0.200 Uiso 0.75 1 calc R U P . .
C136 C 0.8009(3) 0.3394(3) 0.4918(4) 0.182(6) Uani 0.75 1 d G U P . .
H136 H 0.779862 0.336042 0.513995 0.218 Uiso 0.75 1 calc R U P . .
C137 C 0.7890(5) 0.2386(3) 0.6369(7) 0.150(5) Uani 0.75 1 d . U P . .
H137 H 0.815724 0.231511 0.638625 0.180 Uiso 0.75 1 calc R U P . .
C138 C 0.7668(4) 0.2450(4) 0.6752(7) 0.151(5) Uani 0.75 1 d . U P . .
H138 H 0.778509 0.241173 0.706219 0.181 Uiso 0.75 1 calc R U P . .
C139 C 0.7688(4) 0.2436(4) 0.5946(8) 0.161(5) Uani 0.75 1 d . U P . .
H139 H 0.781276 0.238089 0.564442 0.193 Uiso 0.75 1 calc R U P . .
S1A S 0.6550(5) 0.4771(5) 0.6104(6) 0.096(3) Uani 0.3 1 d D U P H 1
O1A O 0.6777(4) 0.4602(5) 0.6509(6) 0.082(4) Uiso 0.3 1 d D U P H 1
O2A O 0.6787(6) 0.4866(7) 0.5705(7) 0.120(7) Uiso 0.3 1 d D U P H 1
O3A O 0.6153(6) 0.4666(7) 0.6049(9) 0.136(7) Uiso 0.3 1 d D U P H 1
C1A C 0.6513(6) 0.5311(5) 0.6351(7) 0.122(6) Uiso 0.3 1 d D U P H 1
F1A F 0.6336(6) 0.5541(5) 0.6035(6) 0.127(5) Uiso 0.3 1 d D U P H 1
F2A F 0.6308(4) 0.5309(4) 0.6749(5) 0.103(4) Uiso 0.3 1 d D U P H 1
F3A F 0.6877(5) 0.5413(5) 0.6422(7) 0.140(6) Uiso 0.3 1 d D U P H 1
S1H S 0.6549(5) 0.4731(5) 0.6174(7) 0.105(4) Uani 0.3 1 d D U P I 2
O1H O 0.6759(4) 0.4686(5) 0.5712(5) 0.077(4) Uiso 0.3 1 d D U P I 2
O2H O 0.6701(7) 0.4790(7) 0.6628(7) 0.144(7) Uiso 0.3 1 d D U P I 2
O3H O 0.6187(4) 0.4505(5) 0.6166(7) 0.087(4) Uiso 0.3 1 d D U P I 2
C1H C 0.6293(6) 0.5274(6) 0.6118(7) 0.116(6) Uiso 0.3 1 d D U P I 2
F1H F 0.6095(6) 0.5305(6) 0.6541(7) 0.157(6) Uiso 0.3 1 d D U P I 2
F2H F 0.6048(5) 0.5246(5) 0.5759(6) 0.135(6) Uiso 0.3 1 d D U P I 2
F3H F 0.6619(6) 0.5469(6) 0.6047(7) 0.150(6) Uiso 0.3 1 d D U P I 2
S1M S 0.6574(7) 0.5113(8) 0.6019(8) 0.136(5) Uiso 0.1 1 d D U P J 3
O2M O 0.6198(10) 0.5311(13) 0.5918(17) 0.090(10) Uiso 0.1 1 d D U P J 3
O1M O 0.6852(11) 0.5362(11) 0.6166(16) 0.086(10) Uiso 0.1 1 d D U P J 3
C1M C 0.6440(10) 0.4750(9) 0.6571(11) 0.083(7) Uiso 0.1 1 d D U P J 3
O3M O 0.6679(16) 0.4837(14) 0.5649(15) 0.106(12) Uiso 0.1 1 d D U P J 3
F2M F 0.6306(14) 0.4934(13) 0.6957(13) 0.145(13) Uiso 0.1 1 d D U P J 3
F1M F 0.6749(11) 0.4547(13) 0.6704(16) 0.122(11) Uiso 0.1 1 d D U P J 3
F3M F 0.6164(12) 0.4517(12) 0.6396(16) 0.124(11) Uiso 0.1 1 d D U P J 3
S1B S 0.6979(2) 0.4013(3) 0.0072(4) 0.096(2) Uani 0.3 1 d D U P K 1
O2B O 0.6859(7) 0.4393(5) 0.0046(11) 0.127(7) Uiso 0.3 1 d D U P K 1
F2B F 0.6431(5) 0.3703(6) 0.0680(8) 0.141(6) Uiso 0.3 1 d D U P K 1
F1B F 0.6891(8) 0.3308(6) 0.0613(10) 0.197(9) Uiso 0.3 1 d D U P K 1
O1B O 0.7394(5) 0.3989(6) 0.0096(9) 0.125(5) Uiso 0.3 1 d D U P K 1
O3B O 0.6803(7) 0.3781(6) -0.0319(8) 0.137(6) Uiso 0.3 1 d D U P K 1
C1B C 0.6816(6) 0.3678(7) 0.0637(7) 0.135(6) Uiso 0.3 1 d D U P K 1
F3B F 0.6975(6) 0.3790(7) 0.1050(7) 0.164(6) Uiso 0.3 1 d D U P K 1
S1G S 0.6767(8) 0.3892(8) 0.0670(9) 0.138(4) Uani 0.1 1 d D U P L 2
C1G C 0.6908(12) 0.3989(11) -0.0072(11) 0.121(6) Uiso 0.1 1 d D U P L 2
O3G O 0.6531(15) 0.3556(13) 0.0588(19) 0.129(11) Uiso 0.1 1 d D U P L 2
O1G O 0.7154(11) 0.3774(16) 0.0828(18) 0.129(10) Uiso 0.1 1 d D U P L 2
O2G O 0.6620(16) 0.4258(12) 0.0770(18) 0.152(12) Uiso 0.1 1 d D U P L 2
F1G F 0.7187(13) 0.3745(13) -0.0185(15) 0.128(8) Uiso 0.1 1 d D U P L 2
F2G F 0.6975(16) 0.4356(11) -0.0153(17) 0.111(10) Uiso 0.1 1 d D U P L 2
F3G F 0.6598(14) 0.3902(16) -0.0338(15) 0.155(10) Uiso 0.1 1 d D U P L 2
S1J S 0.7028(4) 0.4028(4) -0.0291(5) 0.134(4) Uiso 0.2 1 d D U P M 3
C1J C 0.6903(7) 0.3770(7) 0.0367(8) 0.125(5) Uiso 0.2 1 d D U P M 3
O3J O 0.7446(6) 0.3960(8) -0.0299(11) 0.112(7) Uiso 0.2 1 d D U P M 3
O1J O 0.6892(8) 0.4404(6) -0.0242(11) 0.103(8) Uiso 0.2 1 d D U P M 3
O2J O 0.6818(8) 0.3812(7) -0.0641(9) 0.107(7) Uiso 0.2 1 d D U P M 3
F1J F 0.6976(7) 0.3397(6) 0.0376(9) 0.115(7) Uiso 0.2 1 d D U P M 3
F2J F 0.7115(8) 0.3968(7) 0.0692(9) 0.127(6) Uiso 0.2 1 d D U P M 3
F3J F 0.6519(6) 0.3810(7) 0.0406(10) 0.116(6) Uiso 0.2 1 d D U P M 3
S1N S 0.6926(8) 0.3888(8) 0.0359(9) 0.122(5) Uiso 0.1 1 d D U P N 4
F2N F 0.6545(12) 0.3535(12) 0.1151(14) 0.127(10) Uiso 0.1 1 d D U P N 4
C1N C 0.6800(11) 0.3816(12) 0.1089(11) 0.143(9) Uiso 0.1 1 d D U P N 4
O2N O 0.7287(12) 0.4103(15) 0.0406(18) 0.111(9) Uiso 0.1 1 d D U P N 4
O1N O 0.6592(13) 0.4082(16) 0.0193(17) 0.140(8) Uiso 0.1 1 d D U P N 4
F1N F 0.6630(17) 0.4132(13) 0.1269(17) 0.191(14) Uiso 0.1 1 d D U P N 4
O3N O 0.6994(16) 0.3507(11) 0.0178(18) 0.127(9) Uiso 0.1 1 d D U P N 4
F3N F 0.7071(13) 0.3706(17) 0.1404(15) 0.171(17) Uiso 0.1 1 d D U P N 4
S1P S 0.6967(4) 0.4008(4) 0.0159(5) 0.140(3) Uani 0.25 1 d D U P O 5
C1P C 0.7193(7) 0.3740(6) -0.0421(7) 0.115(6) Uiso 0.25 1 d D U P O 5
F1P F 0.7286(6) 0.3377(5) -0.0289(7) 0.138(6) Uiso 0.25 1 d D U P O 5
O3P O 0.7291(6) 0.3941(7) 0.0486(9) 0.109(6) Uiso 0.25 1 d D U P O 5
O2P O 0.6838(8) 0.4378(6) 0.0263(10) 0.130(8) Uiso 0.25 1 d D U P O 5
O1P O 0.6627(6) 0.3730(6) 0.0205(8) 0.114(6) Uiso 0.25 1 d D U P O 5
F2P F 0.6954(7) 0.3704(8) -0.0795(8) 0.167(9) Uiso 0.25 1 d D U P O 5
F3P F 0.7514(6) 0.3897(6) -0.0570(8) 0.144(7) Uiso 0.25 1 d D U P O 5
S1D S 0.3145(2) 0.6008(2) 0.6999(3) 0.0851(19) Uani 0.25 1 d D U P P 1
O1D O 0.2860(6) 0.6246(7) 0.7255(9) 0.129(7) Uiso 0.25 1 d D U P P 1
O3D O 0.3139(6) 0.5602(5) 0.7181(8) 0.111(5) Uiso 0.25 1 d D U P P 1
O2D O 0.3523(4) 0.6124(5) 0.6876(7) 0.080(5) Uiso 0.25 1 d D U P P 1
C1D C 0.2888(6) 0.5942(7) 0.6353(7) 0.116(6) Uiso 0.25 1 d D U P P 1
F1D F 0.3107(6) 0.5653(6) 0.6185(8) 0.140(7) Uiso 0.25 1 d D U P P 1
F3D F 0.2522(4) 0.5860(5) 0.6405(6) 0.108(5) Uiso 0.25 1 d D U P P 1
F2D F 0.2993(5) 0.6171(5) 0.6025(6) 0.108(5) Uiso 0.25 1 d D U P P 1
S1E S 0.3124(5) 0.6001(5) 0.6674(7) 0.120(3) Uani 0.15 1 d D U P Q 3
O1E O 0.2875(9) 0.6275(9) 0.6441(13) 0.121(9) Uiso 0.15 1 d D U P Q 3
O2E O 0.3529(8) 0.6080(11) 0.6510(14) 0.145(10) Uiso 0.15 1 d D U P Q 3
O3E O 0.3056(10) 0.5624(7) 0.6753(14) 0.117(8) Uiso 0.15 1 d D U P Q 3
C1E C 0.3238(9) 0.6257(9) 0.7359(9) 0.124(7) Uiso 0.15 1 d D U P Q 3
F2E F 0.3498(7) 0.6046(7) 0.7608(9) 0.107(7) Uiso 0.15 1 d D U P Q 3
F1E F 0.3407(12) 0.6602(9) 0.7291(14) 0.176(11) Uiso 0.15 1 d D U P Q 3
F3E F 0.2935(10) 0.6286(13) 0.7647(14) 0.188(11) Uiso 0.15 1 d D U P Q 3
S1K S 0.3026(5) 0.5958(5) 0.6419(6) 0.113(4) Uiso 0.15 1 d D U P R 4
O1K O 0.3155(8) 0.5589(6) 0.6440(12) 0.085(7) Uiso 0.15 1 d D U P R 4
C1K C 0.3157(8) 0.6176(9) 0.7107(9) 0.121(7) Uiso 0.15 1 d D U P R 4
O3K O 0.2919(7) 0.6290(6) 0.6185(9) 0.058(6) Uiso 0.15 1 d D U P R 4
O2K O 0.2585(8) 0.5842(12) 0.6605(16) 0.148(11) Uiso 0.15 1 d D U P R 4
F2K F 0.2974(11) 0.5973(11) 0.7454(11) 0.154(9) Uiso 0.15 1 d D U P R 4
F1K F 0.3540(7) 0.6184(10) 0.7140(12) 0.125(8) Uiso 0.15 1 d D U P R 4
F3K F 0.2986(12) 0.6521(10) 0.7119(14) 0.178(11) Uiso 0.15 1 d D U P R 4
S1L S 0.3213(9) 0.5976(8) 0.7196(10) 0.126(6) Uiso 0.1 1 d D U P S 2
C1L C 0.3274(12) 0.6289(11) 0.7841(12) 0.158(13) Uiso 0.1 1 d D U P S 2
F1L F 0.2924(13) 0.6334(17) 0.8048(18) 0.184(19) Uiso 0.1 1 d D U P S 2
O1L O 0.2802(10) 0.5904(16) 0.7208(18) 0.133(10) Uiso 0.1 1 d D U P S 2
O2L O 0.3383(16) 0.6247(14) 0.6862(15) 0.120(10) Uiso 0.1 1 d D U P S 2
O3L O 0.3447(15) 0.5640(12) 0.7277(19) 0.143(12) Uiso 0.1 1 d D U P S 2
F2L F 0.3488(17) 0.6117(16) 0.8183(16) 0.19(2) Uiso 0.1 1 d D U P S 2
F3L F 0.3445(14) 0.6634(11) 0.7768(17) 0.145(14) Uiso 0.1 1 d D U P S 2
S1C S 0.9247(3) 0.5165(3) -0.1034(3) 0.112(2) Uani 0.25 1 d D U P T 1
O2C O 0.9427(6) 0.5195(7) -0.0580(6) 0.091(5) Uiso 0.25 1 d D U P T 1
O1C O 0.9219(9) 0.4776(6) -0.1210(11) 0.131(8) Uiso 0.25 1 d D U P T 1
C1C C 0.9646(7) 0.5429(8) -0.1456(9) 0.162(8) Uiso 0.25 1 d D U P T 1
F1C F 1.0003(6) 0.5290(8) -0.1400(9) 0.158(8) Uiso 0.25 1 d D U P T 1
F2C F 0.9510(8) 0.5435(8) -0.1892(8) 0.167(8) Uiso 0.25 1 d D U P T 1
F3C F 0.9664(10) 0.5801(8) -0.1306(12) 0.236(12) Uiso 0.25 1 d D U P T 1
O3C O 0.8936(8) 0.5427(10) -0.1050(14) 0.188(10) Uiso 0.25 1 d D U P T 1
S1F S 0.9491(4) 0.4889(4) -0.1102(4) 0.147(3) Uani 0.25 1 d D U P U 2
O2F O 0.9454(8) 0.4947(9) -0.0605(7) 0.146(8) Uiso 0.25 1 d D U P U 2
O1F O 0.9249(7) 0.4605(7) -0.1335(9) 0.133(8) Uiso 0.25 1 d D U P U 2
F1F F 0.9254(9) 0.5473(8) -0.1713(9) 0.175(9) Uiso 0.25 1 d D U P U 2
C1F C 0.9178(8) 0.5376(7) -0.1267(10) 0.147(8) Uiso 0.25 1 d D U P U 2
O3F O 0.9864(7) 0.4954(11) -0.1323(13) 0.176(9) Uiso 0.25 1 d D U P U 2
F3F F 0.9282(10) 0.5668(8) -0.0989(11) 0.216(9) Uiso 0.25 1 d D U P U 2
F2F F 0.8842(7) 0.5247(9) -0.1090(12) 0.201(10) Uiso 0.25 1 d D U P U 2
S1I S 0.9789(7) 0.5131(8) -0.1482(9) 0.175(7) Uiso 0.15 1 d D U P V 3
O1I O 0.9970(11) 0.4829(11) -0.1141(14) 0.141(12) Uiso 0.15 1 d D U P V 3
C1I C 0.9272(8) 0.5205(10) -0.1134(12) 0.132(7) Uiso 0.15 1 d D U P V 3
O2I O 0.9763(11) 0.5011(11) -0.1933(11) 0.136(11) Uiso 0.15 1 d D U P V 3
O3I O 0.9977(13) 0.5497(11) -0.1366(18) 0.179(15) Uiso 0.15 1 d D U P V 3
F1I F 0.9065(11) 0.4883(11) -0.1183(16) 0.164(10) Uiso 0.15 1 d D U P V 3
F2I F 0.9314(11) 0.5305(11) -0.0675(11) 0.136(9) Uiso 0.15 1 d D U P V 3
F3I F 0.9074(11) 0.5489(11) -0.1356(16) 0.183(11) Uiso 0.15 1 d D U P V 3
O1W O 0.62704(18) 0.49176(17) 0.3122(2) 0.1014(16) Uani 0.875 1 d D U P W 1
H1W H 0.6041(11) 0.498(3) 0.321(4) 0.152 Uiso 0.875 1 d D U P X 1
H2W H 0.623(3) 0.477(3) 0.287(3) 0.152 Uiso 0.875 1 d D U P Y 1
N1S N 0.750000 0.750000 0.5058(6) 0.105(3) Uani 1 4 d S TU P . .
C1S C 0.750000 0.750000 0.4629(8) 0.112(5) Uani 1 4 d S TU P . .
C2S C 0.750000 0.750000 0.4104(7) 0.131(6) Uani 1 4 d S TU P . .
H2S1 H 0.723066 0.749556 0.398523 0.197 Uiso 0.25 1 d R U P . .
H2S2 H 0.763851 0.726896 0.398523 0.197 Uiso 0.25 1 d R U P . .
H2S3 H 0.763083 0.773547 0.398523 0.197 Uiso 0.25 1 d R U P . .
N2S N 0.750000 0.750000 0.1385(6) 0.082(3) Uani 0.75 4 d S TU P . .
C3S C 0.750000 0.750000 0.1809(8) 0.088(4) Uani 0.75 4 d S TU P . .
C4S C 0.750000 0.750000 0.2344(8) 0.109(6) Uani 0.75 4 d S TU P . .
H4S1 H 0.723064 0.750259 0.246354 0.163 Uiso 0.1875 1 d R U P . .
H4S2 H 0.763692 0.773198 0.246354 0.163 Uiso 0.1875 1 d R U P . .
H4S3 H 0.763244 0.726543 0.246354 0.163 Uiso 0.1875 1 d R U P . .
N3S N 0.750000 0.750000 0.6900(13) 0.069(9) Uiso 0.25 4 d DS U P . .
C5S C 0.750000 0.750000 0.7322(14) 0.17(3) Uiso 0.25 4 d DS U P . .
C6S C 0.750000 0.750000 0.7851(14) 0.15(3) Uiso 0.25 4 d DS U P . .
H6S1 H 0.741724 0.775635 0.797056 0.232 Uiso 0.0625 1 d R U P . .
H6S2 H 0.776338 0.744350 0.797056 0.232 Uiso 0.0625 1 d R U P . .
H6S3 H 0.731938 0.730016 0.797056 0.232 Uiso 0.0625 1 d R U P . .
O2W O 0.750000 0.750000 -0.047(2) 0.16(2) Uiso 0.25 4 d S . P . .
O3W O 0.5894(8) 0.4831(8) 0.2147(9) 0.130(7) Uiso 0.25 1 d . U P Z 1
N4S N 0.6832(7) 0.6198(7) 0.3239(8) 0.097(7) Uiso 0.25 1 d D U P A 2
C8S C 0.7174(12) 0.6875(9) 0.3278(15) 0.146(14) Uiso 0.25 1 d D U P A 2
H8S1 H 0.739752 0.686915 0.305628 0.220 Uiso 0.25 1 calc R U P A 2
H8S2 H 0.726481 0.692074 0.361192 0.220 Uiso 0.25 1 calc R U P A 2
H8S3 H 0.699646 0.708555 0.318141 0.220 Uiso 0.25 1 calc R U P A 2
C7S C 0.6970(12) 0.6506(9) 0.3256(14) 0.134(12) Uiso 0.25 1 d D U P A 2
N5S N 0.6040(4) 0.5472(4) 0.0472(5) 0.115(4) Uiso 0.5 1 d D U P B 1
C9S C 0.6350(6) 0.5440(8) 0.0312(9) 0.169(8) Uiso 0.5 1 d D U P B 1
C10S C 0.6748(6) 0.5337(9) 0.0168(11) 0.196(10) Uiso 0.5 1 d D U P B 1
H10A H 0.692710 0.555280 0.023684 0.294 Uiso 0.5 1 d R U P B 1
H10B H 0.674883 0.528202 -0.018273 0.294 Uiso 0.5 1 d R U P B 1
H10C H 0.683117 0.510480 0.034710 0.294 Uiso 0.5 1 d R U P B 1
N5A N 0.7017(11) 0.5475(13) -0.0401(17) 0.188(14) Uiso 0.25 1 d D U P C 2
C9A C 0.6691(12) 0.5596(13) -0.0385(19) 0.170(14) Uiso 0.25 1 d D U P C 2
C10A C 0.6371(10) 0.5875(10) -0.0501(13) 0.123(10) Uiso 0.25 1 d D U P C 2
H10D H 0.648541 0.613662 -0.050066 0.185 Uiso 0.25 1 d R U P C 2
H10E H 0.614993 0.586709 -0.027516 0.185 Uiso 0.25 1 d R U P C 2
H10F H 0.628118 0.581042 -0.083056 0.185 Uiso 0.25 1 d R U P C 2
C9B C 0.6196(7) 0.5174(8) 0.0652(11) 0.094(7) Uiso 0.25 1 d D U P D 3
C10B C 0.6497(9) 0.4865(10) 0.0718(15) 0.136(12) Uiso 0.25 1 d D U P D 3
H10G H 0.637412 0.462882 0.084855 0.205 Uiso 0.25 1 calc R U P D 3
H10H H 0.669728 0.495638 0.094512 0.205 Uiso 0.25 1 calc R U P D 3
H10I H 0.661736 0.480528 0.040222 0.205 Uiso 0.25 1 calc R U P D 3
N5B N 0.5873(7) 0.5283(8) 0.0685(11) 0.117(8) Uiso 0.25 1 d D U P D 3
C11S C 0.6063(11) 0.4719(11) 0.1737(8) 0.115(10) Uiso 0.25 1 d D U P E 2
N6S N 0.6106(7) 0.4683(6) 0.2155(7) 0.077(5) Uiso 0.25 1 d D U P E 2
C12S C 0.6124(10) 0.4633(10) 0.1209(8) 0.119(10) Uiso 0.25 1 d D U P E 2
H12A H 0.640170 0.465443 0.113165 0.179 Uiso 0.25 1 calc R U P E 2
H12B H 0.597634 0.482070 0.101230 0.179 Uiso 0.25 1 calc R U P E 2
H12C H 0.603299 0.436856 0.113762 0.179 Uiso 0.25 1 calc R U P E 2
N6A N 0.6346(11) 0.4590(11) 0.2761(12) 0.072(9) Uiso 0.125 1 d D U P F 3
C11A C 0.6283(19) 0.4535(17) 0.2343(13) 0.106(14) Uiso 0.125 1 d D U P F 3
C12A C 0.6190(18) 0.4599(18) 0.1834(13) 0.090(15) Uiso 0.125 1 d D U P F 3
H12D H 0.634352 0.481906 0.171076 0.135 Uiso 0.125 1 d R U P F 3
H12E H 0.591202 0.466095 0.181142 0.135 Uiso 0.125 1 d R U P F 3
H12F H 0.624645 0.436630 0.163896 0.135 Uiso 0.125 1 d R U P F 3
N7S N 0.6424(10) 0.7559(10) 0.4488(11) 0.148(9) Uiso 0.25 1 d D U P G 2
C14S C 0.6119(12) 0.7270(12) 0.3705(12) 0.138(10) Uiso 0.25 1 d D U P G 2
H14A H 0.583427 0.725145 0.370186 0.207 Uiso 0.25 1 calc R U P G 2
H14B H 0.623159 0.700753 0.367941 0.207 Uiso 0.25 1 calc R U P G 2
H14C H 0.620654 0.742774 0.342779 0.207 Uiso 0.25 1 calc R U P G 2
C13S C 0.6248(9) 0.7452(10) 0.4161(11) 0.107(6) Uiso 0.25 1 d D U P G 2
C15S C 0.5174(13) 0.4995(14) 0.3541(13) 0.126(5) Uiso 0.25 1 d D U P H 3
N8S N 0.5017(12) 0.4955(15) 0.3915(13) 0.156(13) Uiso 0.25 1 d D U P H 3
C16S C 0.5418(11) 0.4907(13) 0.3110(13) 0.129(9) Uiso 0.25 1 d D U P H 3
H16A H 0.542632 0.462444 0.305863 0.194 Uiso 0.25 1 calc R U P H 3
H16B H 0.568293 0.500488 0.316404 0.194 Uiso 0.25 1 calc R U P H 3
H16C H 0.530642 0.503345 0.282131 0.194 Uiso 0.25 1 calc R U P H 3
C17S C 0.1340(13) 0.5613(13) 0.6467(19) 0.177(14) Uiso 0.25 1 d D U P I 2
C18S C 0.1666(13) 0.5831(15) 0.6693(19) 0.181(16) Uiso 0.25 1 d D U P I 2
H18A H 0.154029 0.604895 0.686292 0.272 Uiso 0.25 1 d R U P I 2
H18B H 0.183250 0.593237 0.643205 0.272 Uiso 0.25 1 d R U P I 2
H18C H 0.182404 0.568180 0.692414 0.272 Uiso 0.25 1 d R U P I 2
N9S N 0.1055(10) 0.5575(10) 0.6233(12) 0.142(10) Uiso 0.25 1 d D U P I 2
O4W O 0.3536(8) 0.6964(8) 0.7629(10) 0.143(8) Uiso 0.25 1 d . U P J 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.107(6) . ?
Co1 N9 2.110(6) . ?
Co1 N3 2.123(6) 4_565 ?
Co1 N4 2.144(5) 4_565 ?
Co1 N6 2.145(6) . ?
Co1 N10 2.148(5) . ?
Co2 N11 2.110(5) . ?
Co2 N7 2.109(6) 3_655 ?
Co2 N1 2.134(5) . ?
Co2 N2 2.140(5) . ?
Co2 N8 2.150(5) 3_655 ?
Co2 N12 2.157(4) . ?
Zn1 N14 2.036(5) . ?
Zn1 N13 2.040(5) . ?
Zn1 N16 2.055(4) . ?
Zn1 N15 2.063(4) . ?
Zn1 O1W 2.249(5) . ?
Zn2 N18 2.054(4) 2_665 ?
Zn2 N18 2.054(4) 4_565 ?
Zn2 N18 2.054(4) 3_655 ?
Zn2 N18 2.054(4) . ?
Zn2 N1S 2.318(16) . ?
Zn3 N17 2.052(5) . ?
Zn3 N17 2.052(5) 3_655 ?
Zn3 N17 2.052(5) 4_565 ?
Zn3 N17 2.052(5) 2_665 ?
Zn3 N2S 2.261(18) . ?
N1 C1 1.339(8) . ?
N1 C5 1.353(8) . ?
N2 C6 1.281(7) . ?
N2 C7 1.427(6) . ?
N3 C13 1.327(10) . ?
N3 C17 1.355(11) . ?
N4 C18 1.242(8) . ?
N4 C19 1.443(7) . ?
N5 C29 1.337(9) . ?
N5 C25 1.340(8) . ?
N6 C30 1.255(9) . ?
N6 C31 1.445(7) . ?
N7 C37 1.340(9) . ?
N7 C41 1.359(10) . ?
N8 C42 1.278(7) . ?
N8 C43 1.440(7) . ?
N9 C49 1.342(9) . ?
N9 C53 1.345(9) . ?
N10 C54 1.263(8) . ?
N10 C55 1.426(7) . ?
N11 C65 1.319(8) . ?
N11 C61 1.342(8) . ?
N12 C66 1.256(7) . ?
N12 C67 1.437(6) . ?
N13 C77 1.374(7) . ?
N13 C74 1.387(7) . ?
N14 C82 1.369(7) . ?
N14 C79 1.392(7) . ?
N15 C84 1.377(7) . ?
N15 C87 1.382(7) . ?
N16 C92 1.374(6) . ?
N16 C89 1.378(7) . ?
N17 C94 1.380(8) . ?
N17 C97 1.381(7) . ?
N18 C102 1.365(6) . ?
N18 C99 1.375(6) . ?
C1 C2 1.416(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(8) . ?
C6 H6 0.9500 . ?
C7 C12 1.381(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.391(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(7) . ?
C10 C73 1.515(7) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.32(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.435(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.347(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.451(11) . ?
C18 H18 0.9500 . ?
C19 C24 1.367(8) . ?
C19 C20 1.382(8) . ?
C20 C21 1.385(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(8) . ?
C22 C78 1.501(8) . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.411(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.324(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.474(10) . ?
C30 H30 0.9500 . ?
C31 C36 1.368(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.378(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(8) . ?
C34 C83 1.493(7) . ?
C35 C36 1.399(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.406(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.343(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.445(10) . ?
C42 H42 0.9500 . ?
C43 C48 1.362(8) . ?
C43 C44 1.392(7) . ?
C44 C45 1.378(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(7) . ?
C46 C88 1.472(8) . ?
C47 C48 1.371(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.369(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.336(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.353(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.462(9) . ?
C54 H54 0.9500 . ?
C55 C59 1.386(8) . ?
C55 C56 1.389(9) . ?
C56 C57 1.390(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(8) . ?
C57 H57 0.9500 . ?
C58 C60 1.404(9) . ?
C58 C93 1.491(8) . ?
C59 C60 1.377(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.398(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.485(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.369(7) . ?
C67 C72 1.380(7) . ?
C68 C69 1.392(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(7) . ?
C70 C98 1.513(6) . ?
C71 C72 1.397(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.376(8) . ?
C73 C92 1.410(7) . ?
C74 C75 1.453(8) . ?
C75 C76 1.332(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.433(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.405(8) . ?
C78 C79 1.397(8) . ?
C79 C80 1.433(8) . ?
C80 C81 1.349(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.438(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.422(8) . ?
C83 C84 1.377(8) . ?
C84 C85 1.442(8) . ?
C85 C86 1.346(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.437(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.411(7) . ?
C88 C89 1.412(7) . ?
C89 C90 1.438(7) . ?
C90 C91 1.345(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.442(7) . ?
C91 H91 0.9500 . ?
C93 C97 1.392(8) 3_655 ?
C93 C94 1.403(8) . ?
C94 C95 1.427(8) . ?
C95 C96 1.329(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.439(9) . ?
C96 H96 0.9500 . ?
C98 C102 1.400(7) 3_655 ?
C98 C99 1.412(7) . ?
C99 C100 1.432(7) . ?
C100 C101 1.344(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.438(7) . ?
C101 H101 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H107 0.9500 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 C211 1.3900 . ?
C210 H210 0.9500 . ?
C211 C212 1.3900 . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 H120 0.9500 . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C220 C221 1.3900 . ?
C220 C219 1.3900 . ?
C220 H220 0.9500 . ?
C221 C222 1.3900 . ?
C221 H221 0.9500 . ?
C222 C223 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C219 1.3900 . ?
C224 H224 0.9500 . ?
C219 H219 0.9500 . ?
C319 C320 1.3900 . ?
C319 C324 1.3900 . ?
C319 H319 0.9500 . ?
C320 C321 1.3900 . ?
C320 H320 0.9500 . ?
C321 C322 1.3900 . ?
C321 H321 0.9500 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 H324 0.9500 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 H127 0.9500 . ?
C128 C129 1.3900 . ?
C128 H128 0.9500 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C138 1.32(2) . ?
C137 C139 1.36(2) . ?
C137 H137 0.9500 . ?
C138 C138 1.20(3) 2_655 ?
C138 H138 0.9500 . ?
C139 C139 1.36(3) 2_655 ?
C139 H139 0.9500 . ?
S1A O2A 1.40(2) . ?
S1A O3A 1.42(2) . ?
S1A O1A 1.474(19) . ?
S1A C1A 1.97(2) . ?
C1A F2A 1.298(16) . ?
C1A F3A 1.309(17) . ?
C1A F1A 1.319(17) . ?
S1H O2H 1.37(2) . ?
S1H O1H 1.466(19) . ?
S1H O3H 1.467(19) . ?
S1H C1H 2.07(2) . ?
C1H F2H 1.298(17) . ?
C1H F3H 1.320(17) . ?
C1H F1H 1.348(17) . ?
S1M O1M 1.34(2) . ?
S1M O3M 1.43(3) . ?
S1M O2M 1.48(2) . ?
S1M C1M 2.01(2) . ?
C1M F2M 1.315(19) . ?
C1M F1M 1.321(19) . ?
C1M F3M 1.329(19) . ?
S1B O2B 1.368(17) . ?
S1B O3B 1.466(18) . ?
S1B O1B 1.427(17) . ?
S1B C1B 2.007(19) . ?
F2B C1B 1.329(18) . ?
F1B C1B 1.296(18) . ?
C1B F3B 1.317(18) . ?
S1G O2G 1.38(2) . ?
S1G O3G 1.43(3) . ?
S1G O1G 1.45(3) . ?
S1G C1G 2.12(2) . ?
C1G F2G 1.299(19) . ?
C1G F1G 1.308(19) . ?
C1G F3G 1.32(2) . ?
S1J O1J 1.38(2) . ?
S1J O2J 1.41(2) . ?
S1J O3J 1.45(2) . ?
S1J C1J 2.05(2) . ?
C1J F1J 1.306(18) . ?
C1J F3J 1.331(19) . ?
C1J F2J 1.336(18) . ?
S1N O2N 1.44(3) . ?
S1N O3N 1.42(2) . ?
S1N O1N 1.40(2) . ?
S1N C1N 2.06(2) . ?
F2N C1N 1.31(2) . ?
C1N F3N 1.325(19) . ?
C1N F1N 1.32(2) . ?
S1P O2P 1.374(19) . ?
S1P O3P 1.447(19) . ?
S1P O1P 1.512(19) . ?
S1P C1P 1.994(19) . ?
C1P F3P 1.292(18) . ?
C1P F2P 1.319(17) . ?
C1P F1P 1.333(18) . ?
S1D O2D 1.398(15) . ?
S1D O1D 1.455(18) . ?
S1D O3D 1.482(17) . ?
S1D C1D 1.994(19) . ?
C1D F2D 1.247(17) . ?
C1D F3D 1.292(17) . ?
C1D F1D 1.325(18) . ?
S1E O3E 1.33(2) . ?
S1E O1E 1.42(2) . ?
S1E O2E 1.48(2) . ?
S1E C1E 2.11(2) . ?
C1E F3E 1.310(19) . ?
C1E F1E 1.329(19) . ?
C1E F2E 1.337(19) . ?
S1K O1K 1.34(2) . ?
S1K O3K 1.36(2) . ?
S1K O2K 1.64(2) . ?
S1K C1K 2.08(2) . ?
C1K F1K 1.318(19) . ?
C1K F3K 1.321(19) . ?
C1K F2K 1.334(19) . ?
S1L O3L 1.42(3) . ?
S1L O2L 1.43(3) . ?
S1L O1L 1.43(3) . ?
S1L C1L 2.08(2) . ?
C1L F2L 1.33(2) . ?
C1L F1L 1.335(19) . ?
C1L F3L 1.336(19) . ?
S1C O2C 1.393(17) . ?
S1C O3C 1.40(2) . ?
S1C O1C 1.42(2) . ?
S1C C1C 2.01(2) . ?
C1C F2C 1.284(18) . ?
C1C F1C 1.323(18) . ?
C1C F3C 1.342(19) . ?
S1F O2F 1.383(19) . ?
S1F O3F 1.43(2) . ?
S1F O1F 1.43(2) . ?
S1F C1F 2.04(2) . ?
F1F C1F 1.294(18) . ?
C1F F3F 1.307(19) . ?
C1F F2F 1.328(18) . ?
S1I O2I 1.31(2) . ?
S1I O3I 1.44(2) . ?
S1I O1I 1.53(2) . ?
S1I C1I 2.03(2) . ?
C1I F2I 1.313(19) . ?
C1I F1I 1.318(19) . ?
C1I F3I 1.336(19) . ?
O1W H1W 0.846(10) . ?
O1W H2W 0.846(10) . ?
N1S C1S 1.18(2) . ?
C1S C2S 1.44(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2S H2S1 0.9799 2_665 ?
C2S H2S1 0.9799 3_655 ?
C2S H2S1 0.9799 4_565 ?
C2S H2S2 0.9800 2_665 ?
C2S H2S2 0.9800 3_655 ?
C2S H2S2 0.9800 4_565 ?
C2S H2S3 0.9799 2_665 ?
C2S H2S3 0.9799 3_655 ?
C2S H2S3 0.9799 4_565 ?
N2S C3S 1.16(2) . ?
C3S C4S 1.47(3) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C4S H4S1 0.9801 2_665 ?
C4S H4S1 0.9801 3_655 ?
C4S H4S1 0.9801 4_565 ?
C4S H4S2 0.9801 2_665 ?
C4S H4S2 0.9801 3_655 ?
C4S H4S2 0.9801 4_565 ?
C4S H4S3 0.9801 2_665 ?
C4S H4S3 0.9801 3_655 ?
C4S H4S3 0.9801 4_565 ?
N3S C5S 1.158(17) . ?
C5S C6S 1.452(17) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C6S H6S1 0.9800 2_665 ?
C6S H6S1 0.9800 3_655 ?
C6S H6S1 0.9800 4_565 ?
C6S H6S2 0.9799 2_665 ?
C6S H6S2 0.9799 3_655 ?
C6S H6S2 0.9799 4_565 ?
C6S H6S3 0.9798 2_665 ?
C6S H6S3 0.9798 3_655 ?
C6S H6S3 0.9798 4_565 ?
N4S C7S 1.157(16) . ?
C8S C7S 1.448(16) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N5S C9S 1.157(15) . ?
C9S C10S 1.462(16) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N5A C9A 1.195(18) . ?
C9A C10A 1.489(18) . ?
C10A H10D 0.9801 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C9B N5B 1.172(16) . ?
C9B C10B 1.493(17) . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C11S N6S 1.163(17) . ?
C11S C12S 1.491(17) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N6A C11A 1.182(18) . ?
C11A C12A 1.448(18) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9801 . ?
N7S C13S 1.143(16) . ?
C14S C13S 1.466(17) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S N8S 1.168(17) . ?
C15S C16S 1.480(18) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C17S N9S 1.175(18) . ?
C17S C18S 1.481(18) . ?
C18S H18A 0.9801 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N9 97.8(2) . . ?
N5 Co1 N3 96.7(2) . 4_565 ?
N9 Co1 N3 98.5(3) . 4_565 ?
N5 Co1 N4 90.5(2) . 4_565 ?
N9 Co1 N4 171.1(2) . 4_565 ?
N3 Co1 N4 77.3(2) 4_565 4_565 ?
N5 Co1 N6 77.5(2) . . ?
N9 Co1 N6 88.5(2) . . ?
N3 Co1 N6 171.5(2) 4_565 . ?
N4 Co1 N6 96.45(19) 4_565 . ?
N5 Co1 N10 169.9(2) . . ?
N9 Co1 N10 77.5(2) . . ?
N3 Co1 N10 92.9(2) 4_565 . ?
N4 Co1 N10 94.79(19) 4_565 . ?
N6 Co1 N10 93.34(19) . . ?
N11 Co2 N7 95.6(2) . 3_655 ?
N11 Co2 N1 99.2(2) . . ?
N7 Co2 N1 95.5(2) 3_655 . ?
N11 Co2 N2 92.6(2) . . ?
N7 Co2 N2 170.0(2) 3_655 . ?
N1 Co2 N2 77.46(18) . . ?
N11 Co2 N8 168.7(2) . 3_655 ?
N7 Co2 N8 77.3(2) 3_655 3_655 ?
N1 Co2 N8 90.29(18) . 3_655 ?
N2 Co2 N8 95.38(17) . 3_655 ?
N11 Co2 N12 77.29(17) . . ?
N7 Co2 N12 92.90(19) 3_655 . ?
N1 Co2 N12 171.19(19) . . ?
N2 Co2 N12 94.54(16) . . ?
N8 Co2 N12 94.17(15) 3_655 . ?
N14 Zn1 N13 90.63(18) . . ?
N14 Zn1 N16 168.38(17) . . ?
N13 Zn1 N16 89.26(17) . . ?
N14 Zn1 N15 88.80(17) . . ?
N13 Zn1 N15 168.84(17) . . ?
N16 Zn1 N15 89.07(17) . . ?
N14 Zn1 O1W 91.2(2) . . ?
N13 Zn1 O1W 91.7(2) . . ?
N16 Zn1 O1W 100.4(2) . . ?
N15 Zn1 O1W 99.5(2) . . ?
N18 Zn2 N18 89.67(2) 2_665 4_565 ?
N18 Zn2 N18 89.67(2) 2_665 3_655 ?
N18 Zn2 N18 171.3(3) 4_565 3_655 ?
N18 Zn2 N18 171.3(3) 2_665 . ?
N18 Zn2 N18 89.67(2) 4_565 . ?
N18 Zn2 N18 89.67(2) 3_655 . ?
N18 Zn2 N1S 94.33(14) 2_665 . ?
N18 Zn2 N1S 94.33(14) 4_565 . ?
N18 Zn2 N1S 94.33(14) 3_655 . ?
N18 Zn2 N1S 94.33(14) . . ?
N17 Zn3 N17 89.62(3) . 3_655 ?
N17 Zn3 N17 89.62(3) . 4_565 ?
N17 Zn3 N17 170.7(3) 3_655 4_565 ?
N17 Zn3 N17 170.7(3) . 2_665 ?
N17 Zn3 N17 89.62(3) 3_655 2_665 ?
N17 Zn3 N17 89.62(3) 4_565 2_665 ?
N17 Zn3 N2S 94.67(16) . . ?
N17 Zn3 N2S 94.67(16) 3_655 . ?
N17 Zn3 N2S 94.67(16) 4_565 . ?
N17 Zn3 N2S 94.67(16) 2_665 . ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Co2 129.0(5) . . ?
C5 N1 Co2 113.1(4) . . ?
C6 N2 C7 116.7(5) . . ?
C6 N2 Co2 113.2(4) . . ?
C7 N2 Co2 129.3(3) . . ?
C13 N3 C17 120.5(8) . . ?
C13 N3 Co1 126.3(7) . 3_655 ?
C17 N3 Co1 113.2(5) . 3_655 ?
C18 N4 C19 120.3(6) . . ?
C18 N4 Co1 113.7(5) . 3_655 ?
C19 N4 Co1 125.9(4) . 3_655 ?
C29 N5 C25 117.3(7) . . ?
C29 N5 Co1 114.5(4) . . ?
C25 N5 Co1 128.0(6) . . ?
C30 N6 C31 117.0(6) . . ?
C30 N6 Co1 113.3(5) . . ?
C31 N6 Co1 129.4(4) . . ?
C37 N7 C41 119.5(7) . . ?
C37 N7 Co2 126.6(6) . 4_565 ?
C41 N7 Co2 113.9(4) . 4_565 ?
C42 N8 C43 119.7(5) . . ?
C42 N8 Co2 113.6(4) . 4_565 ?
C43 N8 Co2 126.6(3) . 4_565 ?
C49 N9 C53 118.0(7) . . ?
C49 N9 Co1 127.6(5) . . ?
C53 N9 Co1 114.2(4) . . ?
C54 N10 C55 118.6(5) . . ?
C54 N10 Co1 112.6(4) . . ?
C55 N10 Co1 128.1(4) . . ?
C65 N11 C61 117.8(6) . . ?
C65 N11 Co2 114.3(3) . . ?
C61 N11 Co2 127.9(5) . . ?
C66 N12 C67 117.2(4) . . ?
C66 N12 Co2 113.8(4) . . ?
C67 N12 Co2 128.8(3) . . ?
C77 N13 C74 106.8(4) . . ?
C77 N13 Zn1 125.4(4) . . ?
C74 N13 Zn1 126.9(4) . . ?
C82 N14 C79 106.0(5) . . ?
C82 N14 Zn1 127.8(4) . . ?
C79 N14 Zn1 125.6(4) . . ?
C84 N15 C87 106.6(4) . . ?
C84 N15 Zn1 126.5(4) . . ?
C87 N15 Zn1 126.5(3) . . ?
C92 N16 C89 105.9(4) . . ?
C92 N16 Zn1 126.6(4) . . ?
C89 N16 Zn1 127.4(3) . . ?
C94 N17 C97 106.8(5) . . ?
C94 N17 Zn3 126.3(4) . . ?
C97 N17 Zn3 126.9(4) . . ?
C102 N18 C99 106.6(4) . . ?
C102 N18 Zn2 126.9(3) . . ?
C99 N18 Zn2 126.5(3) . . ?
N1 C1 C2 121.5(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 121.7(7) . . ?
N2 C6 C5 120.1(6) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.7(5) . . ?
C12 C7 N2 119.8(5) . . ?
C8 C7 N2 120.5(5) . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 C73 121.1(5) . . ?
C9 C10 C73 119.8(5) . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.1(5) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C13 C14 120.5(11) . . ?
N3 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.8(12) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.3(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 117.1(12) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 N3 121.3(9) . . ?
C16 C17 C18 123.6(10) . . ?
N3 C17 C18 115.1(7) . . ?
N4 C18 C17 120.7(7) . . ?
N4 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 120.6(6) . . ?
C24 C19 N4 120.2(5) . . ?
C20 C19 N4 119.2(5) . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 C78 121.5(5) . . ?
C23 C22 C78 120.4(5) . . ?
C22 C23 C24 121.9(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 118.7(6) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N5 C25 C26 120.2(8) . . ?
N5 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 122.3(8) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 117.8(10) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C27 C28 C29 119.0(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N5 C29 C28 123.4(7) . . ?
N5 C29 C30 114.4(7) . . ?
C28 C29 C30 122.0(8) . . ?
N6 C30 C29 120.1(7) . . ?
N6 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 120.7(5) . . ?
C36 C31 N6 118.7(5) . . ?
C32 C31 N6 120.5(5) . . ?
C33 C32 C31 119.5(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.3(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 117.9(5) . . ?
C35 C34 C83 121.2(5) . . ?
C33 C34 C83 120.8(5) . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 118.9(5) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N7 C37 C38 119.4(10) . . ?
N7 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 122.0(11) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 117.4(11) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C41 C40 C39 120.2(12) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N7 C41 C40 121.0(8) . . ?
N7 C41 C42 115.7(6) . . ?
C40 C41 C42 122.9(9) . . ?
N8 C42 C41 119.3(6) . . ?
N8 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C48 C43 C44 120.1(5) . . ?
C48 C43 N8 120.3(5) . . ?
C44 C43 N8 119.5(5) . . ?
C45 C44 C43 119.3(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.6(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 116.8(5) . . ?
C47 C46 C88 121.7(5) . . ?
C45 C46 C88 121.5(4) . . ?
C48 C47 C46 122.6(5) . . ?
C48 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C43 C48 C47 119.6(5) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N9 C49 C50 121.8(8) . . ?
N9 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 120.1(8) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.0(8) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 118.5(8) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
N9 C53 C52 122.6(7) . . ?
N9 C53 C54 114.5(6) . . ?
C52 C53 C54 122.9(7) . . ?
N10 C54 C53 120.5(6) . . ?
N10 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C59 C55 C56 119.8(5) . . ?
C59 C55 N10 119.5(5) . . ?
C56 C55 N10 120.6(5) . . ?
C55 C56 C57 119.6(6) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 121.6(6) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C60 117.3(5) . . ?
C57 C58 C93 121.6(6) . . ?
C60 C58 C93 121.1(5) . . ?
C60 C59 C55 120.4(6) . . ?
C60 C59 H59 119.8 . . ?
C55 C59 H59 119.8 . . ?
C59 C60 C58 121.4(6) . . ?
C59 C60 H60 119.3 . . ?
C58 C60 H60 119.3 . . ?
N11 C61 C62 122.1(8) . . ?
N11 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 119.6(7) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 118.2(8) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C65 118.4(8) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
N11 C65 C64 123.9(6) . . ?
N11 C65 C66 116.2(5) . . ?
C64 C65 C66 119.9(6) . . ?
N12 C66 C65 118.4(6) . . ?
N12 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C68 C67 C72 120.2(4) . . ?
C68 C67 N12 119.9(4) . . ?
C72 C67 N12 119.8(4) . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C69 118.3(4) . . ?
C71 C70 C98 120.9(5) . . ?
C69 C70 C98 120.8(5) . . ?
C70 C71 C72 121.9(5) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C67 C72 C71 118.7(5) . . ?
C67 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C74 C73 C92 126.0(5) . . ?
C74 C73 C10 117.4(5) . . ?
C92 C73 C10 116.6(5) . . ?
C73 C74 N13 125.2(5) . . ?
C73 C74 C75 126.3(5) . . ?
N13 C74 C75 108.5(5) . . ?
C76 C75 C74 107.2(5) . . ?
C76 C75 H75 126.4 . . ?
C74 C75 H75 126.4 . . ?
C75 C76 C77 108.5(6) . . ?
C75 C76 H76 125.7 . . ?
C77 C76 H76 125.7 . . ?
N13 C77 C78 125.6(5) . . ?
N13 C77 C76 109.0(5) . . ?
C78 C77 C76 125.4(5) . . ?
C79 C78 C77 125.9(5) . . ?
C79 C78 C22 116.0(5) . . ?
C77 C78 C22 118.1(5) . . ?
N14 C79 C78 125.2(5) . . ?
N14 C79 C80 109.0(5) . . ?
C78 C79 C80 125.8(5) . . ?
C81 C80 C79 108.0(6) . . ?
C81 C80 H80 126.0 . . ?
C79 C80 H80 126.0 . . ?
C80 C81 C82 106.7(5) . . ?
C80 C81 H81 126.6 . . ?
C82 C81 H81 126.6 . . ?
N14 C82 C83 124.6(5) . . ?
N14 C82 C81 110.3(5) . . ?
C83 C82 C81 125.1(5) . . ?
C84 C83 C82 125.4(5) . . ?
C84 C83 C34 117.6(5) . . ?
C82 C83 C34 117.0(5) . . ?
C83 C84 N15 125.9(5) . . ?
C83 C84 C85 125.4(5) . . ?
N15 C84 C85 108.7(5) . . ?
C86 C85 C84 108.3(5) . . ?
C86 C85 H85 125.8 . . ?
C84 C85 H85 125.8 . . ?
C85 C86 C87 106.7(5) . . ?
C85 C86 H86 126.6 . . ?
C87 C86 H86 126.6 . . ?
N15 C87 C88 125.9(5) . . ?
N15 C87 C86 109.7(5) . . ?
C88 C87 C86 124.3(5) . . ?
C87 C88 C89 124.5(5) . . ?
C87 C88 C46 118.8(4) . . ?
C89 C88 C46 116.7(5) . . ?
N16 C89 C88 125.6(5) . . ?
N16 C89 C90 110.0(4) . . ?
C88 C89 C90 124.4(5) . . ?
C91 C90 C89 107.1(5) . . ?
C91 C90 H90 126.5 . . ?
C89 C90 H90 126.5 . . ?
C90 C91 C92 107.3(4) . . ?
C90 C91 H91 126.3 . . ?
C92 C91 H91 126.3 . . ?
N16 C92 C73 125.1(5) . . ?
N16 C92 C91 109.7(4) . . ?
C73 C92 C91 125.1(5) . . ?
C97 C93 C94 125.9(5) 3_655 . ?
C97 C93 C58 116.7(5) 3_655 . ?
C94 C93 C58 117.4(5) . . ?
N17 C94 C93 125.7(5) . . ?
N17 C94 C95 108.5(5) . . ?
C93 C94 C95 125.7(5) . . ?
C96 C95 C94 108.6(6) . . ?
C96 C95 H95 125.7 . . ?
C94 C95 H95 125.7 . . ?
C95 C96 C97 107.4(6) . . ?
C95 C96 H96 126.3 . . ?
C97 C96 H96 126.3 . . ?
N17 C97 C93 125.2(5) . 4_565 ?
N17 C97 C96 108.6(5) . . ?
C93 C97 C96 126.2(6) 4_565 . ?
C102 C98 C99 125.5(4) 3_655 . ?
C102 C98 C70 118.0(4) 3_655 . ?
C99 C98 C70 116.5(4) . . ?
N18 C99 C98 125.4(4) . . ?
N18 C99 C100 109.4(4) . . ?
C98 C99 C100 125.2(4) . . ?
C101 C100 C99 107.2(4) . . ?
C101 C100 H100 126.4 . . ?
C99 C100 H100 126.4 . . ?
C100 C101 C102 107.3(4) . . ?
C100 C101 H101 126.3 . . ?
C102 C101 H101 126.3 . . ?
N18 C102 C98 125.7(4) . 4_565 ?
N18 C102 C101 109.4(4) . . ?
C98 C102 C101 124.9(4) 4_565 . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C112 C107 H107 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C208 C207 C212 120.0 . . ?
C208 C207 H207 120.0 . . ?
C212 C207 H207 120.0 . . ?
C207 C208 C209 120.0 . . ?
C207 C208 H208 120.0 . . ?
C209 C208 H208 120.0 . . ?
C208 C209 C210 120.0 . . ?
C208 C209 H209 120.0 . . ?
C210 C209 H209 120.0 . . ?
C211 C210 C209 120.0 . . ?
C211 C210 H210 120.0 . . ?
C209 C210 H210 120.0 . . ?
C210 C211 C212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 H211 120.0 . . ?
C211 C212 C207 120.0 . . ?
C211 C212 H212 120.0 . . ?
C207 C212 H212 120.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 H113 120.0 . . ?
C118 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
C120 C119 C124 120.0 . . ?
C120 C119 H119 120.0 . . ?
C124 C119 H119 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 H124 120.0 . . ?
C221 C220 C219 120.0 . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C222 C221 C220 120.0 . . ?
C222 C221 H221 120.0 . . ?
C220 C221 H221 120.0 . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C219 120.0 . . ?
C223 C224 H224 120.0 . . ?
C219 C224 H224 120.0 . . ?
C224 C219 C220 120.0 . . ?
C224 C219 H219 120.0 . . ?
C220 C219 H219 120.0 . . ?
C320 C319 C324 120.0 . . ?
C320 C319 H319 120.0 . . ?
C324 C319 H319 120.0 . . ?
C319 C320 C321 120.0 . . ?
C319 C320 H320 120.0 . . ?
C321 C320 H320 120.0 . . ?
C320 C321 C322 120.0 . . ?
C320 C321 H321 120.0 . . ?
C322 C321 H321 120.0 . . ?
C323 C322 C321 120.0 . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C322 C323 C324 120.0 . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C323 C324 C319 120.0 . . ?
C323 C324 H324 120.0 . . ?
C319 C324 H324 120.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 H125 120.0 . . ?
C130 C125 H125 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 H130 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C136 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C138 C137 C139 111.4(18) . . ?
C138 C137 H137 124.3 . . ?
C139 C137 H137 124.3 . . ?
C138 C138 C137 127.1(11) 2_655 . ?
C138 C138 H138 116.5 2_655 . ?
C137 C138 H138 116.5 . . ?
C137 C139 C139 121.4(11) . 2_655 ?
C137 C139 H139 119.3 . . ?
C139 C139 H139 119.3 2_655 . ?
O2A S1A O3A 122.3(18) . . ?
O2A S1A O1A 112.0(16) . . ?
O3A S1A O1A 119.0(16) . . ?
O2A S1A C1A 95.0(13) . . ?
O3A S1A C1A 102.3(14) . . ?
O1A S1A C1A 98.3(12) . . ?
F2A C1A F3A 113.1(18) . . ?
F2A C1A F1A 107.7(16) . . ?
F3A C1A F1A 112.2(18) . . ?
F2A C1A S1A 108.6(14) . . ?
F3A C1A S1A 103.9(14) . . ?
F1A C1A S1A 111.4(15) . . ?
O2H S1H O1H 128.2(18) . . ?
O2H S1H O3H 114.6(17) . . ?
O1H S1H O3H 110.3(14) . . ?
O2H S1H C1H 95.6(14) . . ?
O1H S1H C1H 103.8(12) . . ?
O3H S1H C1H 96.5(12) . . ?
F2H C1H F3H 118.4(19) . . ?
F2H C1H F1H 109.4(18) . . ?
F3H C1H F1H 120.8(19) . . ?
F2H C1H S1H 105.5(14) . . ?
F3H C1H S1H 96.2(14) . . ?
F1H C1H S1H 102.9(14) . . ?
O1M S1M O3M 117(3) . . ?
O1M S1M O2M 113(2) . . ?
O3M S1M O2M 113(3) . . ?
O1M S1M C1M 109(2) . . ?
O3M S1M C1M 100(2) . . ?
O2M S1M C1M 103.0(19) . . ?
F2M C1M F1M 108(3) . . ?
F2M C1M F3M 109(3) . . ?
F1M C1M F3M 111(3) . . ?
F2M C1M S1M 113(2) . . ?
F1M C1M S1M 111(2) . . ?
F3M C1M S1M 105(2) . . ?
O2B S1B O3B 110.8(15) . . ?
O2B S1B O1B 110.8(13) . . ?
O3B S1B O1B 114.4(14) . . ?
O2B S1B C1B 120.2(14) . . ?
O3B S1B C1B 98.1(11) . . ?
O1B S1B C1B 102.0(11) . . ?
F1B C1B F3B 104(2) . . ?
F1B C1B F2B 105(2) . . ?
F3B C1B F2B 108.5(19) . . ?
F1B C1B S1B 117.8(18) . . ?
F3B C1B S1B 112.5(16) . . ?
F2B C1B S1B 108.0(15) . . ?
O2G S1G O3G 124(3) . . ?
O2G S1G O1G 122(3) . . ?
O3G S1G O1G 110(3) . . ?
O2G S1G C1G 98(2) . . ?
O3G S1G C1G 96(2) . . ?
O1G S1G C1G 97(2) . . ?
F2G C1G F1G 117(3) . . ?
F2G C1G F3G 105(3) . . ?
F1G C1G F3G 108(3) . . ?
F2G C1G S1G 111(2) . . ?
F1G C1G S1G 107(2) . . ?
F3G C1G S1G 108(2) . . ?
O1J S1J O2J 112.5(18) . . ?
O1J S1J O3J 119.1(18) . . ?
O2J S1J O3J 114.2(18) . . ?
O1J S1J C1J 104.2(15) . . ?
O2J S1J C1J 105.5(14) . . ?
O3J S1J C1J 98.7(14) . . ?
F1J C1J F3J 107(2) . . ?
F1J C1J F2J 112(2) . . ?
F3J C1J F2J 116(2) . . ?
F1J C1J S1J 113.4(18) . . ?
F3J C1J S1J 103.6(17) . . ?
F2J C1J S1J 104.8(17) . . ?
O2N S1N O3N 111(3) . . ?
O2N S1N O1N 119(3) . . ?
O3N S1N O1N 117(3) . . ?
O2N S1N C1N 99(2) . . ?
O3N S1N C1N 105(2) . . ?
O1N S1N C1N 101(2) . . ?
F2N C1N F3N 100(3) . . ?
F2N C1N F1N 105(3) . . ?
F3N C1N F1N 107(3) . . ?
F2N C1N S1N 111(2) . . ?
F3N C1N S1N 121(3) . . ?
F1N C1N S1N 111(2) . . ?
O2P S1P O3P 105.4(17) . . ?
O2P S1P O1P 108.3(15) . . ?
O3P S1P O1P 116.2(15) . . ?
O2P S1P C1P 135.9(15) . . ?
O3P S1P C1P 97.1(12) . . ?
O1P S1P C1P 94.3(12) . . ?
F3P C1P F2P 109(2) . . ?
F3P C1P F1P 105.7(19) . . ?
F2P C1P F1P 106(2) . . ?
F3P C1P S1P 113.1(17) . . ?
F2P C1P S1P 114.9(18) . . ?
F1P C1P S1P 107.9(15) . . ?
O2D S1D O1D 125.6(14) . . ?
O2D S1D O3D 111.2(12) . . ?
O1D S1D O3D 110.8(13) . . ?
O2D S1D C1D 103.3(10) . . ?
O1D S1D C1D 101.3(12) . . ?
O3D S1D C1D 100.7(11) . . ?
F2D C1D F3D 119.9(19) . . ?
F2D C1D F1D 93.2(18) . . ?
F3D C1D F1D 115(2) . . ?
F2D C1D S1D 116.1(16) . . ?
F3D C1D S1D 110.8(14) . . ?
F1D C1D S1D 98.2(15) . . ?
O3E S1E O1E 128(2) . . ?
O3E S1E O2E 113(2) . . ?
O1E S1E O2E 108(2) . . ?
O3E S1E C1E 106.8(18) . . ?
O1E S1E C1E 103.7(17) . . ?
O2E S1E C1E 91.2(17) . . ?
F3E C1E F1E 111(3) . . ?
F3E C1E F2E 105(2) . . ?
F1E C1E F2E 105(2) . . ?
F3E C1E S1E 115(2) . . ?
F1E C1E S1E 109(2) . . ?
F2E C1E S1E 110.8(18) . . ?
O1K S1K O3K 154(2) . . ?
O1K S1K O2K 93.5(18) . . ?
O3K S1K O2K 95.8(18) . . ?
O1K S1K C1K 103.2(17) . . ?
O3K S1K C1K 100.7(15) . . ?
O2K S1K C1K 90.2(16) . . ?
F1K C1K F3K 115(3) . . ?
F1K C1K F2K 116(3) . . ?
F3K C1K F2K 104(2) . . ?
F1K C1K S1K 107(2) . . ?
F3K C1K S1K 104(2) . . ?
F2K C1K S1K 111(2) . . ?
O3L S1L O2L 114(3) . . ?
O3L S1L O1L 114(3) . . ?
O2L S1L O1L 122(3) . . ?
O3L S1L C1L 103(2) . . ?
O2L S1L C1L 100(2) . . ?
O1L S1L C1L 100(2) . . ?
F2L C1L F1L 104(3) . . ?
F2L C1L F3L 105(3) . . ?
F1L C1L F3L 111(3) . . ?
F2L C1L S1L 115(2) . . ?
F1L C1L S1L 109(2) . . ?
F3L C1L S1L 112(2) . . ?
O2C S1C O3C 108.5(18) . . ?
O2C S1C O1C 113.8(16) . . ?
O3C S1C O1C 123(2) . . ?
O2C S1C C1C 100.5(11) . . ?
O3C S1C C1C 102.2(17) . . ?
O1C S1C C1C 105.9(14) . . ?
F2C C1C F1C 117(2) . . ?
F2C C1C F3C 107(2) . . ?
F1C C1C F3C 105(2) . . ?
F2C C1C S1C 107.2(17) . . ?
F1C C1C S1C 113.6(18) . . ?
F3C C1C S1C 106.5(19) . . ?
O2F S1F O3F 118.6(19) . . ?
O2F S1F O1F 119.0(17) . . ?
O3F S1F O1F 115.8(18) . . ?
O2F S1F C1F 92.9(14) . . ?
O3F S1F C1F 104.4(17) . . ?
O1F S1F C1F 98.8(14) . . ?
F1F C1F F3F 108(2) . . ?
F1F C1F F2F 127(3) . . ?
F3F C1F F2F 106(2) . . ?
F1F C1F S1F 108.3(18) . . ?
F3F C1F S1F 111(2) . . ?
F2F C1F S1F 95.9(17) . . ?
O2I S1I O3I 121(3) . . ?
O2I S1I O1I 113(2) . . ?
O3I S1I O1I 106(2) . . ?
O2I S1I C1I 115(2) . . ?
O3I S1I C1I 100.2(19) . . ?
O1I S1I C1I 98.6(17) . . ?
F2I C1I F1I 112(3) . . ?
F2I C1I F3I 108(3) . . ?
F1I C1I F3I 107(3) . . ?
F2I C1I S1I 113(2) . . ?
F1I C1I S1I 109(2) . . ?
F3I C1I S1I 109(2) . . ?
Zn1 O1W H1W 95(8) . . ?
Zn1 O1W H2W 133(8) . . ?
H1W O1W H2W 103(3) . . ?
C1S N1S Zn2 180.0 . . ?
N1S C1S C2S 180.0 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C2S H2S1 109.472(9) . 2_665 ?
H2S1 C2S H2S1 141.1 . 2_665 ?
H2S2 C2S H2S1 56.2 . 2_665 ?
H2S3 C2S H2S1 56.3 . 2_665 ?
C1S C2S H2S1 109.472(4) . 3_655 ?
H2S1 C2S H2S1 83.6 . 3_655 ?
H2S2 C2S H2S1 28.2 . 3_655 ?
H2S3 C2S H2S1 131.2 . 3_655 ?
H2S1 C2S H2S1 83.6 2_665 3_655 ?
C1S C2S H2S1 109.472(5) . 4_565 ?
H2S1 C2S H2S1 83.6 . 4_565 ?
H2S2 C2S H2S1 131.2 . 4_565 ?
H2S3 C2S H2S1 28.2 . 4_565 ?
H2S1 C2S H2S1 83.6 2_665 4_565 ?
H2S1 C2S H2S1 141.1 3_655 4_565 ?
C1S C2S H2S2 109.470(5) . 2_665 ?
H2S1 C2S H2S2 56.2 . 2_665 ?
H2S2 C2S H2S2 141.1 . 2_665 ?
H2S3 C2S H2S2 56.3 . 2_665 ?
H2S1 C2S H2S2 109.5 2_665 2_665 ?
H2S1 C2S H2S2 131.2 3_655 2_665 ?
H2S1 C2S H2S2 28.3 4_565 2_665 ?
C1S C2S H2S2 109.470(9) . 3_655 ?
H2S1 C2S H2S2 131.2 . 3_655 ?
H2S2 C2S H2S2 83.6 . 3_655 ?
H2S3 C2S H2S2 28.2 . 3_655 ?
H2S1 C2S H2S2 28.3 2_665 3_655 ?
H2S1 C2S H2S2 109.5 3_655 3_655 ?
H2S1 C2S H2S2 56.2 4_565 3_655 ?
H2S2 C2S H2S2 83.6 2_665 3_655 ?
C1S C2S H2S2 109.470(6) . 4_565 ?
H2S1 C2S H2S2 28.3 . 4_565 ?
H2S2 C2S H2S2 83.6 . 4_565 ?
H2S3 C2S H2S2 131.2 . 4_565 ?
H2S1 C2S H2S2 131.2 2_665 4_565 ?
H2S1 C2S H2S2 56.2 3_655 4_565 ?
H2S1 C2S H2S2 109.5 4_565 4_565 ?
H2S2 C2S H2S2 83.6 2_665 4_565 ?
H2S2 C2S H2S2 141.1 3_655 4_565 ?
C1S C2S H2S3 109.472(5) . 2_665 ?
H2S1 C2S H2S3 56.2 . 2_665 ?
H2S2 C2S H2S3 56.3 . 2_665 ?
H2S3 C2S H2S3 141.1 . 2_665 ?
H2S1 C2S H2S3 109.5 2_665 2_665 ?
H2S1 C2S H2S3 28.3 3_655 2_665 ?
H2S1 C2S H2S3 131.2 4_565 2_665 ?
H2S2 C2S H2S3 109.5 2_665 2_665 ?
H2S2 C2S H2S3 131.2 3_655 2_665 ?
H2S2 C2S H2S3 28.2 4_565 2_665 ?
C1S C2S H2S3 109.472(5) . 3_655 ?
H2S1 C2S H2S3 28.3 . 3_655 ?
H2S2 C2S H2S3 131.2 . 3_655 ?
H2S3 C2S H2S3 83.6 . 3_655 ?
H2S1 C2S H2S3 131.2 2_665 3_655 ?
H2S1 C2S H2S3 109.5 3_655 3_655 ?
H2S1 C2S H2S3 56.2 4_565 3_655 ?
H2S2 C2S H2S3 28.2 2_665 3_655 ?
H2S2 C2S H2S3 109.5 3_655 3_655 ?
H2S2 C2S H2S3 56.3 4_565 3_655 ?
H2S3 C2S H2S3 83.6 2_665 3_655 ?
C1S C2S H2S3 109.472(7) . 4_565 ?
H2S1 C2S H2S3 131.2 . 4_565 ?
H2S2 C2S H2S3 28.2 . 4_565 ?
H2S3 C2S H2S3 83.6 . 4_565 ?
H2S1 C2S H2S3 28.3 2_665 4_565 ?
H2S1 C2S H2S3 56.2 3_655 4_565 ?
H2S1 C2S H2S3 109.5 4_565 4_565 ?
H2S2 C2S H2S3 131.2 2_665 4_565 ?
H2S2 C2S H2S3 56.3 3_655 4_565 ?
H2S2 C2S H2S3 109.5 4_565 4_565 ?
H2S3 C2S H2S3 83.6 2_665 4_565 ?
H2S3 C2S H2S3 141.1 3_655 4_565 ?
C3S N2S Zn3 180.0 . . ?
N2S C3S C4S 180.0 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C3S C4S H4S1 109.464(8) . 2_665 ?
H4S1 C4S H4S1 141.1 . 2_665 ?
H4S2 C4S H4S1 56.3 . 2_665 ?
H4S3 C4S H4S1 56.3 . 2_665 ?
C3S C4S H4S1 109.464(5) . 3_655 ?
H4S1 C4S H4S1 83.6 . 3_655 ?
H4S2 C4S H4S1 131.2 . 3_655 ?
H4S3 C4S H4S1 28.2 . 3_655 ?
H4S1 C4S H4S1 83.6 2_665 3_655 ?
C3S C4S H4S1 109.464(5) . 4_565 ?
H4S1 C4S H4S1 83.6 . 4_565 ?
H4S2 C4S H4S1 28.2 . 4_565 ?
H4S3 C4S H4S1 131.2 . 4_565 ?
H4S1 C4S H4S1 83.6 2_665 4_565 ?
H4S1 C4S H4S1 141.1 3_655 4_565 ?
C3S C4S H4S2 109.464(5) . 2_665 ?
H4S1 C4S H4S2 56.3 . 2_665 ?
H4S2 C4S H4S2 141.1 . 2_665 ?
H4S3 C4S H4S2 56.3 . 2_665 ?
H4S1 C4S H4S2 109.5 2_665 2_665 ?
H4S1 C4S H4S2 28.2 3_655 2_665 ?
H4S1 C4S H4S2 131.2 4_565 2_665 ?
C3S C4S H4S2 109.464(5) . 3_655 ?
H4S1 C4S H4S2 28.2 . 3_655 ?
H4S2 C4S H4S2 83.6 . 3_655 ?
H4S3 C4S H4S2 131.2 . 3_655 ?
H4S1 C4S H4S2 131.2 2_665 3_655 ?
H4S1 C4S H4S2 109.5 3_655 3_655 ?
H4S1 C4S H4S2 56.3 4_565 3_655 ?
H4S2 C4S H4S2 83.6 2_665 3_655 ?
C3S C4S H4S2 109.464(6) . 4_565 ?
H4S1 C4S H4S2 131.2 . 4_565 ?
H4S2 C4S H4S2 83.6 . 4_565 ?
H4S3 C4S H4S2 28.2 . 4_565 ?
H4S1 C4S H4S2 28.2 2_665 4_565 ?
H4S1 C4S H4S2 56.3 3_655 4_565 ?
H4S1 C4S H4S2 109.5 4_565 4_565 ?
H4S2 C4S H4S2 83.6 2_665 4_565 ?
H4S2 C4S H4S2 141.1 3_655 4_565 ?
C3S C4S H4S3 109.464(5) . 2_665 ?
H4S1 C4S H4S3 56.3 . 2_665 ?
H4S2 C4S H4S3 56.2 . 2_665 ?
H4S3 C4S H4S3 141.1 . 2_665 ?
H4S1 C4S H4S3 109.5 2_665 2_665 ?
H4S1 C4S H4S3 131.2 3_655 2_665 ?
H4S1 C4S H4S3 28.2 4_565 2_665 ?
H4S2 C4S H4S3 109.5 2_665 2_665 ?
H4S2 C4S H4S3 28.2 3_655 2_665 ?
H4S2 C4S H4S3 131.2 4_565 2_665 ?
C3S C4S H4S3 109.464(7) . 3_655 ?
H4S1 C4S H4S3 131.2 . 3_655 ?
H4S2 C4S H4S3 28.3 . 3_655 ?
H4S3 C4S H4S3 83.6 . 3_655 ?
H4S1 C4S H4S3 28.2 2_665 3_655 ?
H4S1 C4S H4S3 109.5 3_655 3_655 ?
H4S1 C4S H4S3 56.3 4_565 3_655 ?
H4S2 C4S H4S3 131.2 2_665 3_655 ?
H4S2 C4S H4S3 109.5 3_655 3_655 ?
H4S2 C4S H4S3 56.3 4_565 3_655 ?
H4S3 C4S H4S3 83.6 2_665 3_655 ?
C3S C4S H4S3 109.464(6) . 4_565 ?
H4S1 C4S H4S3 28.2 . 4_565 ?
H4S2 C4S H4S3 131.2 . 4_565 ?
H4S3 C4S H4S3 83.6 . 4_565 ?
H4S1 C4S H4S3 131.2 2_665 4_565 ?
H4S1 C4S H4S3 56.3 3_655 4_565 ?
H4S1 C4S H4S3 109.5 4_565 4_565 ?
H4S2 C4S H4S3 28.2 2_665 4_565 ?
H4S2 C4S H4S3 56.3 3_655 4_565 ?
H4S2 C4S H4S3 109.5 4_565 4_565 ?
H4S3 C4S H4S3 83.6 2_665 4_565 ?
H4S3 C4S H4S3 141.1 3_655 4_565 ?
N3S C5S C6S 180.000(13) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S C6S H6S1 109.462(4) . 2_665 ?
H6S1 C6S H6S1 141.1 . 2_665 ?
H6S2 C6S H6S1 56.3 . 2_665 ?
H6S3 C6S H6S1 56.3 . 2_665 ?
C5S C6S H6S1 109.462(16) . 3_655 ?
H6S1 C6S H6S1 83.6 . 3_655 ?
H6S2 C6S H6S1 131.2 . 3_655 ?
H6S3 C6S H6S1 28.2 . 3_655 ?
H6S1 C6S H6S1 83.6 2_665 3_655 ?
C5S C6S H6S1 109.462(8) . 4_565 ?
H6S1 C6S H6S1 83.6 . 4_565 ?
H6S2 C6S H6S1 28.3 . 4_565 ?
H6S3 C6S H6S1 131.2 . 4_565 ?
H6S1 C6S H6S1 83.6 2_665 4_565 ?
H6S1 C6S H6S1 141.1 3_655 4_565 ?
C5S C6S H6S2 109.463(12) . 2_665 ?
H6S1 C6S H6S2 56.2 . 2_665 ?
H6S2 C6S H6S2 141.1 . 2_665 ?
H6S3 C6S H6S2 56.3 . 2_665 ?
H6S1 C6S H6S2 109.5 2_665 2_665 ?
H6S1 C6S H6S2 28.3 3_655 2_665 ?
H6S1 C6S H6S2 131.2 4_565 2_665 ?
C5S C6S H6S2 109.463(6) . 3_655 ?
H6S1 C6S H6S2 28.3 . 3_655 ?
H6S2 C6S H6S2 83.6 . 3_655 ?
H6S3 C6S H6S2 131.2 . 3_655 ?
H6S1 C6S H6S2 131.2 2_665 3_655 ?
H6S1 C6S H6S2 109.5 3_655 3_655 ?
H6S1 C6S H6S2 56.2 4_565 3_655 ?
H6S2 C6S H6S2 83.6 2_665 3_655 ?
C5S C6S H6S2 109.463(7) . 4_565 ?
H6S1 C6S H6S2 131.2 . 4_565 ?
H6S2 C6S H6S2 83.6 . 4_565 ?
H6S3 C6S H6S2 28.2 . 4_565 ?
H6S1 C6S H6S2 28.3 2_665 4_565 ?
H6S1 C6S H6S2 56.2 3_655 4_565 ?
H6S1 C6S H6S2 109.5 4_565 4_565 ?
H6S2 C6S H6S2 83.6 2_665 4_565 ?
H6S2 C6S H6S2 141.1 3_655 4_565 ?
C5S C6S H6S3 109.466(7) . 2_665 ?
H6S1 C6S H6S3 56.3 . 2_665 ?
H6S2 C6S H6S3 56.3 . 2_665 ?
H6S3 C6S H6S3 141.1 . 2_665 ?
H6S1 C6S H6S3 109.5 2_665 2_665 ?
H6S1 C6S H6S3 131.2 3_655 2_665 ?
H6S1 C6S H6S3 28.2 4_565 2_665 ?
H6S2 C6S H6S3 109.5 2_665 2_665 ?
H6S2 C6S H6S3 28.2 3_655 2_665 ?
H6S2 C6S H6S3 131.2 4_565 2_665 ?
C5S C6S H6S3 109.466(5) . 3_655 ?
H6S1 C6S H6S3 131.2 . 3_655 ?
H6S2 C6S H6S3 28.2 . 3_655 ?
H6S3 C6S H6S3 83.6 . 3_655 ?
H6S1 C6S H6S3 28.2 2_665 3_655 ?
H6S1 C6S H6S3 109.5 3_655 3_655 ?
H6S1 C6S H6S3 56.3 4_565 3_655 ?
H6S2 C6S H6S3 131.2 2_665 3_655 ?
H6S2 C6S H6S3 109.5 3_655 3_655 ?
H6S2 C6S H6S3 56.3 4_565 3_655 ?
H6S3 C6S H6S3 83.6 2_665 3_655 ?
C5S C6S H6S3 109.466(5) . 4_565 ?
H6S1 C6S H6S3 28.2 . 4_565 ?
H6S2 C6S H6S3 131.2 . 4_565 ?
H6S3 C6S H6S3 83.6 . 4_565 ?
H6S1 C6S H6S3 131.2 2_665 4_565 ?
H6S1 C6S H6S3 56.3 3_655 4_565 ?
H6S1 C6S H6S3 109.5 4_565 4_565 ?
H6S2 C6S H6S3 28.2 2_665 4_565 ?
H6S2 C6S H6S3 56.3 3_655 4_565 ?
H6S2 C6S H6S3 109.5 4_565 4_565 ?
H6S3 C6S H6S3 83.6 2_665 4_565 ?
H6S3 C6S H6S3 141.1 3_655 4_565 ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4S C7S C8S 175(4) . . ?
N5S C9S C10S 169(3) . . ?
C9S C10S H10A 110.6 . . ?
C9S C10S H10B 108.3 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.4 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N5A C9A C10A 155(4) . . ?
C9A C10A H10D 107.1 . . ?
C9A C10A H10E 114.7 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 106.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N5B C9B C10B 151(3) . . ?
C9B C10B H10G 109.5 . . ?
C9B C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C9B C10B H10I 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
N6S C11S C12S 157(4) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N6A C11A C12A 162(6) . . ?
C11A C12A H12D 109.3 . . ?
C11A C12A H12E 107.9 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 111.1 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N7S C13S C14S 165(4) . . ?
N8S C15S C16S 160(5) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
N9S C17S C18S 156(5) . . ?
C17S C18S H18A 104.7 . . ?
C17S C18S H18B 108.4 . . ?
H18A C18S H18B 109.5 . . ?
C17S C18S H18C 115.1 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.7(11) . . . . ?
Co2 N1 C1 C2 -172.0(6) . . . . ?
N1 C1 C2 C3 -1.6(13) . . . . ?
C1 C2 C3 C4 1.0(15) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C1 N1 C5 C4 -1.2(10) . . . . ?
Co2 N1 C5 C4 173.4(6) . . . . ?
C1 N1 C5 C6 178.9(6) . . . . ?
Co2 N1 C5 C6 -6.4(7) . . . . ?
C3 C4 C5 N1 0.7(12) . . . . ?
C3 C4 C5 C6 -179.5(8) . . . . ?
C7 N2 C6 C5 176.5(5) . . . . ?
Co2 N2 C6 C5 5.4(7) . . . . ?
N1 C5 C6 N2 0.7(9) . . . . ?
C4 C5 C6 N2 -179.1(6) . . . . ?
C6 N2 C7 C12 -65.0(7) . . . . ?
Co2 N2 C7 C12 104.4(5) . . . . ?
C6 N2 C7 C8 116.0(6) . . . . ?
Co2 N2 C7 C8 -74.6(6) . . . . ?
C12 C7 C8 C9 1.7(8) . . . . ?
N2 C7 C8 C9 -179.4(5) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C8 C9 C10 C73 177.3(5) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C73 C10 C11 C12 -176.9(5) . . . . ?
C8 C7 C12 C11 -1.3(8) . . . . ?
N2 C7 C12 C11 179.7(5) . . . . ?
C10 C11 C12 C7 -0.3(8) . . . . ?
C17 N3 C13 C14 -4.9(16) . . . . ?
Co1 N3 C13 C14 177.7(10) 3_655 . . . ?
N3 C13 C14 C15 8(2) . . . . ?
C13 C14 C15 C16 -5(3) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 N3 3.0(17) . . . . ?
C15 C16 C17 C18 -177.2(11) . . . . ?
C13 N3 C17 C16 -0.4(14) . . . . ?
Co1 N3 C17 C16 177.3(8) 3_655 . . . ?
C13 N3 C17 C18 179.8(8) . . . . ?
Co1 N3 C17 C18 -2.5(9) 3_655 . . . ?
C19 N4 C18 C17 178.8(6) . . . . ?
Co1 N4 C18 C17 1.5(9) 3_655 . . . ?
C16 C17 C18 N4 -179.2(9) . . . . ?
N3 C17 C18 N4 0.7(11) . . . . ?
C18 N4 C19 C24 105.0(7) . . . . ?
Co1 N4 C19 C24 -78.0(6) 3_655 . . . ?
C18 N4 C19 C20 -77.2(8) . . . . ?
Co1 N4 C19 C20 99.7(6) 3_655 . . . ?
C24 C19 C20 C21 -0.8(9) . . . . ?
N4 C19 C20 C21 -178.5(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 1.1(9) . . . . ?
C20 C21 C22 C78 -177.6(5) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C78 C22 C23 C24 178.1(5) . . . . ?
C20 C19 C24 C23 1.2(9) . . . . ?
N4 C19 C24 C23 178.9(5) . . . . ?
C22 C23 C24 C19 -0.5(9) . . . . ?
C29 N5 C25 C26 0.0(11) . . . . ?
Co1 N5 C25 C26 -174.2(6) . . . . ?
N5 C25 C26 C27 1.5(16) . . . . ?
C25 C26 C27 C28 -1.6(18) . . . . ?
C26 C27 C28 C29 0.3(17) . . . . ?
C25 N5 C29 C28 -1.4(12) . . . . ?
Co1 N5 C29 C28 173.6(7) . . . . ?
C25 N5 C29 C30 -177.4(6) . . . . ?
Co1 N5 C29 C30 -2.4(8) . . . . ?
C27 C28 C29 N5 1.3(15) . . . . ?
C27 C28 C29 C30 177.0(9) . . . . ?
C31 N6 C30 C29 176.6(6) . . . . ?
Co1 N6 C30 C29 2.6(8) . . . . ?
N5 C29 C30 N6 -0.2(10) . . . . ?
C28 C29 C30 N6 -176.3(8) . . . . ?
C30 N6 C31 C36 -75.7(8) . . . . ?
Co1 N6 C31 C36 97.0(6) . . . . ?
C30 N6 C31 C32 107.9(7) . . . . ?
Co1 N6 C31 C32 -79.3(7) . . . . ?
C36 C31 C32 C33 1.5(10) . . . . ?
N6 C31 C32 C33 177.8(6) . . . . ?
C31 C32 C33 C34 -0.4(11) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C32 C33 C34 C83 177.5(6) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C83 C34 C35 C36 -178.0(5) . . . . ?
C32 C31 C36 C35 -2.0(9) . . . . ?
N6 C31 C36 C35 -178.4(5) . . . . ?
C34 C35 C36 C31 1.5(9) . . . . ?
C41 N7 C37 C38 0.4(13) . . . . ?
Co2 N7 C37 C38 179.1(8) 4_565 . . . ?
N7 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C38 C39 C40 C41 8(2) . . . . ?
C37 N7 C41 C40 3.3(12) . . . . ?
Co2 N7 C41 C40 -175.6(8) 4_565 . . . ?
C37 N7 C41 C42 176.7(7) . . . . ?
Co2 N7 C41 C42 -2.2(8) 4_565 . . . ?
C39 C40 C41 N7 -7.7(17) . . . . ?
C39 C40 C41 C42 179.3(11) . . . . ?
C43 N8 C42 C41 -178.0(6) . . . . ?
Co2 N8 C42 C41 3.9(8) 4_565 . . . ?
N7 C41 C42 N8 -1.3(10) . . . . ?
C40 C41 C42 N8 172.0(9) . . . . ?
C42 N8 C43 C48 102.3(6) . . . . ?
Co2 N8 C43 C48 -79.8(6) 4_565 . . . ?
C42 N8 C43 C44 -80.6(6) . . . . ?
Co2 N8 C43 C44 97.2(5) 4_565 . . . ?
C48 C43 C44 C45 -1.4(8) . . . . ?
N8 C43 C44 C45 -178.4(5) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C47 1.2(7) . . . . ?
C44 C45 C46 C88 -178.6(5) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C88 C46 C47 C48 178.7(5) . . . . ?
C44 C43 C48 C47 1.5(8) . . . . ?
N8 C43 C48 C47 178.6(5) . . . . ?
C46 C47 C48 C43 -0.3(9) . . . . ?
C53 N9 C49 C50 0.9(14) . . . . ?
Co1 N9 C49 C50 -173.2(8) . . . . ?
N9 C49 C50 C51 0.9(18) . . . . ?
C49 C50 C51 C52 -1.5(18) . . . . ?
C50 C51 C52 C53 0.2(16) . . . . ?
C49 N9 C53 C52 -2.3(12) . . . . ?
Co1 N9 C53 C52 172.7(7) . . . . ?
C49 N9 C53 C54 179.7(7) . . . . ?
Co1 N9 C53 C54 -5.3(8) . . . . ?
C51 C52 C53 N9 1.7(13) . . . . ?
C51 C52 C53 C54 179.6(8) . . . . ?
C55 N10 C54 C53 179.2(6) . . . . ?
Co1 N10 C54 C53 8.0(7) . . . . ?
N9 C53 C54 N10 -2.0(9) . . . . ?
C52 C53 C54 N10 -180.0(7) . . . . ?
C54 N10 C55 C59 -67.0(8) . . . . ?
Co1 N10 C55 C59 102.7(6) . . . . ?
C54 N10 C55 C56 116.2(7) . . . . ?
Co1 N10 C55 C56 -74.1(7) . . . . ?
C59 C55 C56 C57 0.8(9) . . . . ?
N10 C55 C56 C57 177.6(6) . . . . ?
C55 C56 C57 C58 0.5(9) . . . . ?
C56 C57 C58 C60 -1.1(9) . . . . ?
C56 C57 C58 C93 178.6(6) . . . . ?
C56 C55 C59 C60 -1.5(10) . . . . ?
N10 C55 C59 C60 -178.4(6) . . . . ?
C55 C59 C60 C58 0.9(10) . . . . ?
C57 C58 C60 C59 0.4(9) . . . . ?
C93 C58 C60 C59 -179.3(6) . . . . ?
C65 N11 C61 C62 -0.6(13) . . . . ?
Co2 N11 C61 C62 178.9(7) . . . . ?
N11 C61 C62 C63 2.7(16) . . . . ?
C61 C62 C63 C64 -1.7(18) . . . . ?
C62 C63 C64 C65 -1.1(17) . . . . ?
C61 N11 C65 C64 -2.4(12) . . . . ?
Co2 N11 C65 C64 178.0(7) . . . . ?
C61 N11 C65 C66 179.4(7) . . . . ?
Co2 N11 C65 C66 -0.2(8) . . . . ?
C63 C64 C65 N11 3.3(14) . . . . ?
C63 C64 C65 C66 -178.6(9) . . . . ?
C67 N12 C66 C65 178.1(5) . . . . ?
Co2 N12 C66 C65 2.4(7) . . . . ?
N11 C65 C66 N12 -1.6(10) . . . . ?
C64 C65 C66 N12 -179.9(7) . . . . ?
C66 N12 C67 C68 -74.8(7) . . . . ?
Co2 N12 C67 C68 100.2(5) . . . . ?
C66 N12 C67 C72 108.4(6) . . . . ?
Co2 N12 C67 C72 -76.6(6) . . . . ?
C72 C67 C68 C69 -1.3(8) . . . . ?
N12 C67 C68 C69 -178.1(5) . . . . ?
C67 C68 C69 C70 -0.9(8) . . . . ?
C68 C69 C70 C71 2.4(7) . . . . ?
C68 C69 C70 C98 -177.8(5) . . . . ?
C69 C70 C71 C72 -1.7(8) . . . . ?
C98 C70 C71 C72 178.4(5) . . . . ?
C68 C67 C72 C71 2.0(8) . . . . ?
N12 C67 C72 C71 178.7(5) . . . . ?
C70 C71 C72 C67 -0.4(8) . . . . ?
C11 C10 C73 C74 62.5(7) . . . . ?
C9 C10 C73 C74 -115.8(6) . . . . ?
C11 C10 C73 C92 -119.0(6) . . . . ?
C9 C10 C73 C92 62.6(6) . . . . ?
C92 C73 C74 N13 -1.0(9) . . . . ?
C10 C73 C74 N13 177.3(5) . . . . ?
C92 C73 C74 C75 -179.7(6) . . . . ?
C10 C73 C74 C75 -1.4(8) . . . . ?
C77 N13 C74 C73 -177.6(5) . . . . ?
Zn1 N13 C74 C73 -8.1(8) . . . . ?
C77 N13 C74 C75 1.3(6) . . . . ?
Zn1 N13 C74 C75 170.8(4) . . . . ?
C73 C74 C75 C76 177.7(6) . . . . ?
N13 C74 C75 C76 -1.2(7) . . . . ?
C74 C75 C76 C77 0.6(8) . . . . ?
C74 N13 C77 C78 -180.0(5) . . . . ?
Zn1 N13 C77 C78 10.3(8) . . . . ?
C74 N13 C77 C76 -0.9(6) . . . . ?
Zn1 N13 C77 C76 -170.7(4) . . . . ?
C75 C76 C77 N13 0.2(7) . . . . ?
C75 C76 C77 C78 179.2(6) . . . . ?
N13 C77 C78 C79 0.6(9) . . . . ?
C76 C77 C78 C79 -178.2(6) . . . . ?
N13 C77 C78 C22 -177.0(5) . . . . ?
C76 C77 C78 C22 4.2(9) . . . . ?
C21 C22 C78 C79 68.0(7) . . . . ?
C23 C22 C78 C79 -110.7(6) . . . . ?
C21 C22 C78 C77 -114.2(6) . . . . ?
C23 C22 C78 C77 67.1(7) . . . . ?
C82 N14 C79 C78 -177.0(5) . . . . ?
Zn1 N14 C79 C78 -5.8(8) . . . . ?
C82 N14 C79 C80 1.4(6) . . . . ?
Zn1 N14 C79 C80 172.5(4) . . . . ?
C77 C78 C79 N14 -3.1(9) . . . . ?
C22 C78 C79 N14 174.6(5) . . . . ?
C77 C78 C79 C80 178.8(6) . . . . ?
C22 C78 C79 C80 -3.5(8) . . . . ?
N14 C79 C80 C81 -1.0(7) . . . . ?
C78 C79 C80 C81 177.3(6) . . . . ?
C79 C80 C81 C82 0.3(7) . . . . ?
C79 N14 C82 C83 177.9(5) . . . . ?
Zn1 N14 C82 C83 7.0(7) . . . . ?
C79 N14 C82 C81 -1.2(6) . . . . ?
Zn1 N14 C82 C81 -172.1(4) . . . . ?
C80 C81 C82 N14 0.6(7) . . . . ?
C80 C81 C82 C83 -178.6(5) . . . . ?
N14 C82 C83 C84 1.8(9) . . . . ?
C81 C82 C83 C84 -179.1(5) . . . . ?
N14 C82 C83 C34 -177.4(5) . . . . ?
C81 C82 C83 C34 1.6(8) . . . . ?
C35 C34 C83 C84 69.6(7) . . . . ?
C33 C34 C83 C84 -107.8(7) . . . . ?
C35 C34 C83 C82 -111.1(6) . . . . ?
C33 C34 C83 C82 71.5(7) . . . . ?
C82 C83 C84 N15 -2.8(9) . . . . ?
C34 C83 C84 N15 176.4(5) . . . . ?
C82 C83 C84 C85 -180.0(5) . . . . ?
C34 C83 C84 C85 -0.7(8) . . . . ?
C87 N15 C84 C83 -177.9(5) . . . . ?
Zn1 N15 C84 C83 -5.0(7) . . . . ?
C87 N15 C84 C85 -0.3(5) . . . . ?
Zn1 N15 C84 C85 172.6(3) . . . . ?
C83 C84 C85 C86 178.2(5) . . . . ?
N15 C84 C85 C86 0.6(6) . . . . ?
C84 C85 C86 C87 -0.6(6) . . . . ?
C84 N15 C87 C88 -177.3(5) . . . . ?
Zn1 N15 C87 C88 9.8(7) . . . . ?
C84 N15 C87 C86 -0.1(5) . . . . ?
Zn1 N15 C87 C86 -173.0(3) . . . . ?
C85 C86 C87 N15 0.4(6) . . . . ?
C85 C86 C87 C88 177.7(5) . . . . ?
N15 C87 C88 C89 -0.4(8) . . . . ?
C86 C87 C88 C89 -177.2(5) . . . . ?
N15 C87 C88 C46 -179.2(4) . . . . ?
C86 C87 C88 C46 4.0(7) . . . . ?
C47 C46 C88 C87 66.5(7) . . . . ?
C45 C46 C88 C87 -113.8(5) . . . . ?
C47 C46 C88 C89 -112.4(6) . . . . ?
C45 C46 C88 C89 67.3(6) . . . . ?
C92 N16 C89 C88 -177.8(4) . . . . ?
Zn1 N16 C89 C88 -0.2(7) . . . . ?
C92 N16 C89 C90 0.0(5) . . . . ?
Zn1 N16 C89 C90 177.6(3) . . . . ?
C87 C88 C89 N16 -4.8(8) . . . . ?
C46 C88 C89 N16 174.0(4) . . . . ?
C87 C88 C89 C90 177.7(5) . . . . ?
C46 C88 C89 C90 -3.5(7) . . . . ?
N16 C89 C90 C91 0.1(5) . . . . ?
C88 C89 C90 C91 177.9(4) . . . . ?
C89 C90 C91 C92 -0.2(5) . . . . ?
C89 N16 C92 C73 -179.7(5) . . . . ?
Zn1 N16 C92 C73 2.7(7) . . . . ?
C89 N16 C92 C91 -0.1(5) . . . . ?
Zn1 N16 C92 C91 -177.8(3) . . . . ?
C74 C73 C92 N16 3.8(8) . . . . ?
C10 C73 C92 N16 -174.5(4) . . . . ?
C74 C73 C92 C91 -175.7(5) . . . . ?
C10 C73 C92 C91 6.0(7) . . . . ?
C90 C91 C92 N16 0.2(5) . . . . ?
C90 C91 C92 C73 179.7(5) . . . . ?
C57 C58 C93 C97 -114.4(7) . . . 3_655 ?
C60 C58 C93 C97 65.3(8) . . . 3_655 ?
C57 C58 C93 C94 64.0(9) . . . . ?
C60 C58 C93 C94 -116.3(7) . . . . ?
C97 N17 C94 C93 179.7(6) . . . . ?
Zn3 N17 C94 C93 -3.1(10) . . . . ?
C97 N17 C94 C95 -1.3(7) . . . . ?
Zn3 N17 C94 C95 176.0(4) . . . . ?
C97 C93 C94 N17 -1.0(11) 3_655 . . . ?
C58 C93 C94 N17 -179.3(6) . . . . ?
C97 C93 C94 C95 -179.9(7) 3_655 . . . ?
C58 C93 C94 C95 1.8(10) . . . . ?
N17 C94 C95 C96 1.2(8) . . . . ?
C93 C94 C95 C96 -179.8(7) . . . . ?
C94 C95 C96 C97 -0.6(8) . . . . ?
C94 N17 C97 C93 -177.1(6) . . . 4_565 ?
Zn3 N17 C97 C93 5.7(9) . . . 4_565 ?
C94 N17 C97 C96 0.9(7) . . . . ?
Zn3 N17 C97 C96 -176.3(4) . . . . ?
C95 C96 C97 N17 -0.2(8) . . . . ?
C95 C96 C97 C93 177.8(7) . . . 4_565 ?
C71 C70 C98 C102 62.7(7) . . . 3_655 ?
C69 C70 C98 C102 -117.1(6) . . . 3_655 ?
C71 C70 C98 C99 -116.7(6) . . . . ?
C69 C70 C98 C99 63.5(7) . . . . ?
C102 N18 C99 C98 -177.2(5) . . . . ?
Zn2 N18 C99 C98 6.1(8) . . . . ?
C102 N18 C99 C100 -0.2(6) . . . . ?
Zn2 N18 C99 C100 -176.9(4) . . . . ?
C102 C98 C99 N18 -1.9(9) 3_655 . . . ?
C70 C98 C99 N18 177.5(5) . . . . ?
C102 C98 C99 C100 -178.4(6) 3_655 . . . ?
C70 C98 C99 C100 0.9(8) . . . . ?
N18 C99 C100 C101 1.1(7) . . . . ?
C98 C99 C100 C101 178.0(6) . . . . ?
C99 C100 C101 C102 -1.4(7) . . . . ?
C99 N18 C102 C98 179.1(5) . . . 4_565 ?
Zn2 N18 C102 C98 -4.1(8) . . . 4_565 ?
C99 N18 C102 C101 -0.7(6) . . . . ?
Zn2 N18 C102 C101 176.0(4) . . . . ?
C100 C101 C102 N18 1.4(7) . . . . ?
C100 C101 C102 C98 -178.4(6) . . . 4_565 ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C212 C207 C208 C209 0.0 . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
C208 C209 C210 C211 0.0 . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
C210 C211 C212 C207 0.0 . . . . ?
C208 C207 C212 C211 0.0 . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
C220 C221 C222 C223 0.0 . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C219 0.0 . . . . ?
C223 C224 C219 C220 0.0 . . . . ?
C221 C220 C219 C224 0.0 . . . . ?
C324 C319 C320 C321 0.0 . . . . ?
C319 C320 C321 C322 0.0 . . . . ?
C320 C321 C322 C323 0.0 . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C319 0.0 . . . . ?
C320 C319 C324 C323 0.0 . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C139 C137 C138 C138 -2(3) . . . 2_655 ?
C138 C137 C139 C139 4(2) . . . 2_655 ?

_refine_diff_density_max         1.678
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.107



