# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1961723'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C135 H111 F21 N32 O29 S11 Zn4'
_chemical_formula_weight         3658.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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                   19.2588(12)
_cell_length_b                   21.0194(13)
_cell_length_c                   23.1335(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9364.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.20

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             3724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59858
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16456
_reflns_number_gt                13483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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   0.034(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16456
_refine_ls_number_parameters     1212
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.058
_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 -0.29732(3) 0.43754(3) 0.73083(3) 0.04430(17) Uani 1 1 d . . . . .
Zn2 Zn -0.06621(3) 0.81237(3) 0.77390(2) 0.04038(16) Uani 1 1 d . . . . .
S1 S -0.32134(16) 0.68654(16) 1.01535(12) 0.1136(9) Uani 1 1 d . . . . .
S2 S -0.1839(3) 0.14700(17) 0.48813(17) 0.1477(14) Uani 1 1 d . U . . .
O1 O -0.2385(2) 0.50880(18) 0.77743(15) 0.0489(9) Uani 1 1 d . . . . .
O2 O -0.1206(2) 0.72518(19) 0.79916(15) 0.0481(9) Uani 1 1 d . . . . .
O3 O -0.2107(2) 0.3798(2) 0.70351(15) 0.0550(11) Uani 1 1 d . . . . .
O4 O -0.01181(19) 0.23543(17) 0.72483(15) 0.0457(8) Uani 1 1 d . . . . .
N1 N -0.3564(3) 0.3497(2) 0.7329(2) 0.0491(11) Uani 1 1 d . . . . .
N2 N -0.3127(3) 0.4190(2) 0.81785(19) 0.0488(12) Uani 1 1 d . . . . .
N3 N -0.2895(3) 0.4636(2) 0.85543(19) 0.0520(12) Uani 1 1 d . . . . .
H3 H -0.298536 0.462222 0.892708 0.062 Uiso 1 1 calc R U . . .
N4 N -0.0775(3) 0.7482(2) 0.8871(2) 0.0518(12) Uani 1 1 d . . . . .
H4A H -0.073697 0.740517 0.924361 0.062 Uiso 0.5 1 calc R U P . .
N5 N -0.0428(2) 0.7965(2) 0.86038(19) 0.0430(11) Uani 1 1 d . . . . .
N6 N 0.0105(3) 0.8847(2) 0.7971(2) 0.0463(11) Uani 1 1 d . . . . .
N7 N -0.2033(4) 0.6070(3) 0.9588(2) 0.0755(19) Uani 1 1 d . . . . .
N8 N -0.3736(3) 0.5104(2) 0.7104(2) 0.0478(11) Uani 1 1 d . . . . .
N9 N -0.2827(3) 0.4560(2) 0.64349(19) 0.0485(12) Uani 1 1 d . . . . .
N10 N -0.2351(3) 0.4210(3) 0.6153(2) 0.0588(14) Uani 1 1 d . . . . .
H10 H -0.226581 0.424969 0.578088 0.071 Uiso 1 1 calc R U . . .
N11 N 0.0511(3) 0.2042(2) 0.6487(2) 0.0540(13) Uani 1 1 d . . . . .
H11 H 0.058151 0.201135 0.611217 0.065 Uiso 1 1 calc R U . . .
N12 N 0.0966(2) 0.1818(2) 0.68764(18) 0.0460(11) Uani 1 1 d . . . . .
N13 N 0.1641(2) 0.1388(2) 0.7754(2) 0.0448(10) Uani 1 1 d . . . . .
N14 N -0.1085(4) 0.2790(3) 0.5420(2) 0.081(2) Uani 1 1 d . . . . .
C1 C -0.3743(4) 0.3138(3) 0.6879(3) 0.0622(17) Uani 1 1 d . . . . .
H1 H -0.362567 0.327978 0.650137 0.075 Uiso 1 1 calc R U . . .
C2 C -0.4086(4) 0.2576(4) 0.6937(4) 0.077(2) Uani 1 1 d . . . . .
H2 H -0.420901 0.233137 0.660699 0.092 Uiso 1 1 calc R U . . .
C3 C -0.4249(5) 0.2371(4) 0.7480(5) 0.093(3) Uani 1 1 d . . . . .
H3A H -0.450160 0.198751 0.753284 0.112 Uiso 1 1 calc R U . . .
C4 C -0.4039(5) 0.2734(3) 0.7965(4) 0.074(2) Uani 1 1 d . . . . .
H4 H -0.413022 0.259313 0.834727 0.089 Uiso 1 1 calc R U . . .
C5 C -0.3707(4) 0.3284(3) 0.7866(3) 0.0544(15) Uani 1 1 d . . . . .
C6 C -0.3461(4) 0.3705(3) 0.8333(3) 0.0569(16) Uani 1 1 d . . . . .
H6 H -0.355051 0.361447 0.872825 0.068 Uiso 1 1 calc R U . . .
C7 C -0.2511(3) 0.5108(3) 0.8306(2) 0.0505(14) Uani 1 1 d . . . . .
C8 C -0.2266(4) 0.5632(3) 0.8668(2) 0.0589(16) Uani 1 1 d . . . . .
C9 C -0.2024(4) 0.6220(3) 0.8340(2) 0.0543(15) Uani 1 1 d . . . . .
H9 H -0.170387 0.607197 0.802739 0.065 Uiso 1 1 calc R U . . .
C10 C -0.1595(4) 0.6623(3) 0.8760(2) 0.0547(15) Uani 1 1 d . . . . .
C11 C -0.1187(3) 0.7127(3) 0.8512(2) 0.0458(13) Uani 1 1 d . . . . .
C12 C 0.0009(3) 0.8307(3) 0.8863(2) 0.0500(14) Uani 1 1 d . . . . .
H12 H 0.012449 0.824450 0.925781 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0327(3) 0.8808(3) 0.8513(2) 0.0464(13) Uani 1 1 d . . . . .
C14 C 0.0828(3) 0.9204(3) 0.8746(3) 0.0612(17) Uani 1 1 d . . . . .
H14 H 0.095786 0.917181 0.914115 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1133(4) 0.9646(4) 0.8390(3) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.148831 0.991798 0.853200 0.086 Uiso 1 1 calc R U . . .
C16 C 0.0920(4) 0.9687(4) 0.7832(4) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.111864 0.999154 0.757772 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0402(4) 0.9274(3) 0.7641(3) 0.0682(19) Uani 1 1 d . . . . .
H17 H 0.025637 0.930413 0.724906 0.082 Uiso 1 1 calc R U . . .
C18 C -0.2603(4) 0.6582(3) 0.8053(3) 0.0642(18) Uani 1 1 d . . . . .
C19 C -0.2630(4) 0.6681(4) 0.7459(3) 0.077(2) Uani 1 1 d . . . . .
H19 H -0.226282 0.650317 0.723684 0.093 Uiso 1 1 calc R U . . .
C20 C -0.3126(5) 0.7005(5) 0.7165(5) 0.106(3) Uani 1 1 d . . . . .
H20 H -0.311243 0.706228 0.675747 0.127 Uiso 1 1 calc R U . . .
C21 C -0.3661(7) 0.7248(6) 0.7511(6) 0.123(4) Uani 1 1 d . . . . .
H21 H -0.403108 0.747144 0.733064 0.148 Uiso 1 1 calc R U . . .
C22 C -0.3672(6) 0.7174(6) 0.8107(6) 0.117(4) Uani 1 1 d . . . . .
H22 H -0.402973 0.736819 0.832788 0.140 Uiso 1 1 calc R U . . .
C23 C -0.3167(5) 0.6821(5) 0.8380(4) 0.088(2) Uani 1 1 d . . . . .
H23 H -0.319627 0.673928 0.878269 0.105 Uiso 1 1 calc R U . . .
C24 C -0.2289(4) 0.5600(4) 0.9243(2) 0.0664(19) Uani 1 1 d . . . . .
H24 H -0.249108 0.523534 0.941813 0.080 Uiso 1 1 calc R U . . .
C25 C -0.1670(4) 0.6563(3) 0.9338(3) 0.0658(18) Uani 1 1 d . . . . .
H25 H -0.146379 0.687319 0.958206 0.079 Uiso 1 1 calc R U . . .
C26 C -0.2064(5) 0.6028(4) 1.0228(3) 0.084(3) Uani 1 1 d . . . . .
H26A H -0.158784 0.604883 1.038806 0.100 Uiso 1 1 calc R U . . .
H26B H -0.226809 0.561340 1.034096 0.100 Uiso 1 1 calc R U . . .
C27 C -0.2491(5) 0.6554(4) 1.0478(3) 0.080(2) Uani 1 1 d . . . . .
C28 C -0.2377(5) 0.6835(5) 1.1041(4) 0.106(3) Uani 1 1 d . U . . .
H28 H -0.202726 0.672714 1.131347 0.127 Uiso 1 1 calc R U . . .
C29 C -0.2918(8) 0.7320(5) 1.1102(4) 0.121(4) Uani 1 1 d . U . . .
H29 H -0.292761 0.759439 1.142838 0.145 Uiso 1 1 calc R U . . .
C30 C -0.3400(7) 0.7368(6) 1.0685(4) 0.113(4) Uani 1 1 d . . . . .
H30 H -0.378844 0.764597 1.069256 0.136 Uiso 1 1 calc R U . . .
C31 C -0.4181(3) 0.5390(3) 0.7451(3) 0.0582(16) Uani 1 1 d . . . . .
H31 H -0.419973 0.525775 0.784356 0.070 Uiso 1 1 calc R U . . .
C32 C -0.4621(4) 0.5869(3) 0.7276(4) 0.0691(18) Uani 1 1 d . . . . .
H32 H -0.492967 0.606477 0.754244 0.083 Uiso 1 1 calc R U . . .
C33 C -0.4604(4) 0.6061(4) 0.6702(4) 0.089(3) Uani 1 1 d . . . . .
H33 H -0.490841 0.638170 0.656367 0.107 Uiso 1 1 calc R U . . .
C34 C -0.4135(5) 0.5774(5) 0.6341(3) 0.096(3) Uani 1 1 d . . . . .
H34 H -0.410115 0.590599 0.594932 0.116 Uiso 1 1 calc R U . . .
C35 C -0.3707(4) 0.5291(3) 0.6547(3) 0.0568(16) Uani 1 1 d . . . . .
C36 C -0.3205(4) 0.4963(4) 0.6188(3) 0.0639(18) Uani 1 1 d . . . . .
H36 H -0.316356 0.504908 0.578609 0.077 Uiso 1 1 calc R U . . .
C37 C -0.2011(3) 0.3785(3) 0.6504(2) 0.0540(15) Uani 1 1 d . . . . .
C38 C -0.1558(4) 0.3320(3) 0.6237(2) 0.0621(19) Uani 1 1 d . . . . .
C39 C -0.1274(4) 0.2803(4) 0.6636(3) 0.0668(19) Uani 1 1 d . . . . .
H39 H -0.112688 0.301804 0.700180 0.080 Uiso 1 1 calc R U . . .
C40 C -0.0619(4) 0.2555(3) 0.6348(2) 0.0571(16) Uani 1 1 d . . . . .
C41 C -0.0076(3) 0.2324(3) 0.6714(2) 0.0433(13) Uani 1 1 d . . . . .
C42 C 0.1540(3) 0.1570(3) 0.6747(3) 0.0586(17) Uani 1 1 d . . . . .
H42 H 0.169616 0.153432 0.635849 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1949(3) 0.1340(3) 0.7239(3) 0.0533(14) Uani 1 1 d . . . . .
C44 C 0.2607(4) 0.1090(5) 0.7180(3) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.280849 0.103975 0.680835 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2960(4) 0.0918(6) 0.7658(4) 0.110(4) Uani 1 1 d . . . . .
H45 H 0.342265 0.076617 0.762303 0.133 Uiso 1 1 calc R U . . .
C46 C 0.2666(4) 0.0957(5) 0.8179(4) 0.092(3) Uani 1 1 d . . . . .
H46 H 0.291027 0.082528 0.851519 0.110 Uiso 1 1 calc R U . . .
C47 C 0.1984(3) 0.1199(3) 0.8220(3) 0.0592(16) Uani 1 1 d . . . . .
H47 H 0.176775 0.122737 0.858788 0.071 Uiso 1 1 calc R U . . .
C48 C -0.1779(4) 0.2274(4) 0.6805(3) 0.072(2) Uani 1 1 d D . . . .
C49 C -0.1771(5) 0.2014(4) 0.7322(4) 0.094(3) Uani 1 1 d D . . . .
H49 H -0.144775 0.217065 0.759731 0.112 Uiso 1 1 calc R U . . .
C50 C -0.2212(6) 0.1523(6) 0.7486(6) 0.118(4) Uani 1 1 d D . . . .
H50 H -0.220124 0.136318 0.787032 0.142 Uiso 1 1 calc R U . . .
C51 C -0.2659(7) 0.1275(6) 0.7090(7) 0.127(4) Uani 1 1 d D . . . .
H51 H -0.295157 0.092734 0.718899 0.153 Uiso 1 1 calc R U . . .
C52 C -0.2681(7) 0.1540(6) 0.6533(8) 0.140(5) Uani 1 1 d D . . . .
H52 H -0.298594 0.137224 0.624829 0.168 Uiso 1 1 calc R U . . .
C53 C -0.2252(5) 0.2050(5) 0.6403(4) 0.095(3) Uani 1 1 d D . . . .
H53 H -0.228293 0.224736 0.603460 0.114 Uiso 1 1 calc R U . . .
C54 C -0.1528(4) 0.3233(4) 0.5664(3) 0.071(2) Uani 1 1 d . . . . .
H54 H -0.181743 0.348132 0.541963 0.085 Uiso 1 1 calc R U . . .
C55 C -0.0609(4) 0.2501(3) 0.5769(3) 0.0669(19) Uani 1 1 d . . . . .
H55 H -0.025595 0.224968 0.559542 0.080 Uiso 1 1 calc R U . . .
C56 C -0.1148(5) 0.2656(5) 0.4793(3) 0.097(3) Uani 1 1 d . . . . .
H56A H -0.071904 0.244459 0.465555 0.117 Uiso 1 1 calc R U . . .
H56B H -0.119876 0.306166 0.457978 0.117 Uiso 1 1 calc R U . . .
C57 C -0.1770(6) 0.2232(5) 0.4669(4) 0.104(3) Uani 1 1 d . U . . .
C58 C -0.2376(7) 0.2419(6) 0.4437(7) 0.146(5) Uani 1 1 d . U . . .
H58 H -0.246466 0.284360 0.431695 0.175 Uiso 1 1 calc R U . . .
C59 C -0.2865(9) 0.1930(8) 0.4391(9) 0.181(6) Uani 1 1 d . U . . .
H59 H -0.331445 0.198461 0.422847 0.218 Uiso 1 1 calc R U . . .
C60 C -0.2628(8) 0.1369(7) 0.4603(7) 0.155(5) Uani 1 1 d . U . . .
H60 H -0.287412 0.097802 0.459309 0.186 Uiso 1 1 calc R U . . .
S11 S -0.33775(8) 0.42901(7) 1.01936(6) 0.0494(3) Uani 1 1 d . U . . .
C01 C -0.2945(5) 0.3543(4) 1.0028(4) 0.084(2) Uani 1 1 d . U . . .
F11 F -0.2418(3) 0.3646(3) 0.9666(2) 0.119(2) Uani 1 1 d . U . . .
F12 F -0.3382(4) 0.3149(2) 0.9760(2) 0.119(2) Uani 1 1 d . U . . .
F13 F -0.2726(3) 0.3253(2) 1.0494(2) 0.1037(17) Uani 1 1 d . U . . .
O11 O -0.3539(2) 0.4536(2) 0.96283(18) 0.0616(11) Uani 1 1 d . U . . .
O12 O -0.3961(3) 0.4107(2) 1.0535(2) 0.0686(13) Uani 1 1 d . U . . .
O13 O -0.2860(3) 0.4640(2) 1.0497(2) 0.0749(14) Uani 1 1 d . U . . .
S21 S -0.40834(13) 0.33632(10) 0.51959(8) 0.0800(6) Uani 1 1 d D U . . .
C02 C -0.4369(6) 0.4171(6) 0.5159(5) 0.091(3) Uani 0.762(6) 1 d D U P A 1
F21 F -0.3948(5) 0.4559(4) 0.4888(4) 0.123(3) Uani 0.762(6) 1 d D U P A 1
F22 F -0.4977(5) 0.4179(5) 0.4905(4) 0.143(4) Uani 0.762(6) 1 d D U P A 1
F23 F -0.4480(4) 0.4397(5) 0.5685(3) 0.132(3) Uani 0.762(6) 1 d D U P A 1
O21 O -0.3982(4) 0.3162(6) 0.4604(3) 0.073(3) Uani 0.762(6) 1 d D U P A 1
O22 O -0.4562(5) 0.3037(5) 0.5521(3) 0.096(3) Uani 0.762(6) 1 d D U P A 1
O23 O -0.3381(4) 0.3450(4) 0.5481(3) 0.079(2) Uani 0.762(6) 1 d D U P A 1
C02' C -0.4238(18) 0.2522(12) 0.5394(12) 0.119(10) Uani 0.238(6) 1 d D U P A 2
F21' F -0.4519(19) 0.2083(17) 0.5027(13) 0.183(12) Uani 0.238(6) 1 d D U P A 2
F22' F -0.3616(17) 0.2251(19) 0.5526(13) 0.189(13) Uani 0.238(6) 1 d D U P A 2
F23' F -0.4585(17) 0.2418(16) 0.5894(10) 0.156(11) Uani 0.238(6) 1 d D U P A 2
O21' O -0.3866(15) 0.3788(15) 0.5595(9) 0.108(9) Uani 0.238(6) 1 d D U P A 2
O22' O -0.4883(12) 0.3385(18) 0.5247(16) 0.135(12) Uani 0.238(6) 1 d D U P A 2
O23' O -0.395(3) 0.337(2) 0.4594(11) 0.149(19) Uani 0.238(6) 1 d D U P A 2
S31 S -0.21012(17) 0.46018(15) 0.44841(10) 0.0807(8) Uani 0.75 1 d . U P . .
C03 C -0.1237(17) 0.4944(14) 0.4276(10) 0.175(7) Uani 0.75 1 d . U P . .
F31 F -0.1271(9) 0.4928(9) 0.3678(6) 0.241(7) Uani 0.75 1 d . U P . .
F32 F -0.0785(7) 0.4712(9) 0.4556(9) 0.235(7) Uani 0.75 1 d . U P . .
F33 F -0.1398(10) 0.5563(8) 0.4385(8) 0.247(7) Uani 0.75 1 d . U P . .
O31 O -0.2545(8) 0.4966(7) 0.4135(5) 0.168(5) Uani 0.75 1 d . U P . .
O32 O -0.2033(6) 0.3969(4) 0.4319(3) 0.114(3) Uani 0.75 1 d . U P . .
O33 O -0.2171(5) 0.4706(4) 0.5083(3) 0.095(3) Uani 0.75 1 d . U P . .
S41 S 0.00715(14) 0.28838(12) 1.04410(9) 0.0648(6) Uani 0.75 1 d D U P . .
C04 C -0.0578(11) 0.3427(11) 1.0651(8) 0.144(8) Uani 0.560(12) 1 d D U P B 1
F41 F -0.0525(8) 0.3549(8) 1.1224(5) 0.132(5) Uani 0.560(12) 1 d D U P B 1
F42 F -0.1189(7) 0.3183(11) 1.0568(6) 0.172(7) Uani 0.560(12) 1 d D U P B 1
F43 F -0.0486(15) 0.3988(11) 1.0393(10) 0.231(11) Uani 0.560(12) 1 d D U P B 1
O41 O 0.0029(6) 0.2713(8) 0.9874(4) 0.086(4) Uani 0.560(12) 1 d D U P B 1
O42 O -0.0080(10) 0.2340(7) 1.0797(6) 0.132(6) Uani 0.560(12) 1 d D U P B 1
O43 O 0.0733(6) 0.3125(7) 1.0625(5) 0.105(4) Uani 0.560(12) 1 d D U P B 1
C04' C -0.0511(14) 0.3549(13) 1.0561(16) 0.090(11) Uani 0.190(12) 1 d D U P B 2
F41' F -0.090(2) 0.359(2) 1.1043(19) 0.153(14) Uani 0.190(12) 1 d D U P B 2
F42' F -0.0995(14) 0.3644(13) 1.0153(18) 0.120(12) Uani 0.190(12) 1 d D U P B 2
F43' F -0.0131(14) 0.4097(14) 1.0559(16) 0.093(10) Uani 0.190(12) 1 d D U P B 2
O41' O 0.036(3) 0.2904(17) 1.0933(12) 0.123(15) Uani 0.190(12) 1 d D U P B 2
O42' O 0.023(2) 0.3041(14) 0.9868(9) 0.075(9) Uani 0.190(12) 1 d D U P B 2
O43' O -0.0485(18) 0.2423(17) 1.038(2) 0.126(14) Uani 0.190(12) 1 d D U P B 2
N101 N -0.5177(5) 0.5749(6) 0.8579(4) 0.127(3) Uani 1 1 d . . . . .
C101 C -0.4660(5) 0.5846(5) 0.9558(4) 0.092(3) Uani 1 1 d . . . . .
H10A H -0.448751 0.627820 0.962420 0.139 Uiso 1 1 calc R U . . .
H10B H -0.427609 0.554256 0.959584 0.139 Uiso 1 1 calc R U . . .
H10C H -0.501986 0.574555 0.984312 0.139 Uiso 1 1 calc R U . . .
C102 C -0.4936(5) 0.5805(5) 0.9009(4) 0.090(3) Uani 1 1 d . . . . .
N201 N -0.0694(6) -0.0415(5) 0.6516(5) 0.138(4) Uani 1 1 d . . . . .
C201 C -0.1148(8) 0.0650(6) 0.6113(8) 0.180(7) Uani 1 1 d . . . . .
H20A H -0.147541 0.083582 0.639016 0.269 Uiso 1 1 calc R U . . .
H20B H -0.138462 0.057752 0.574382 0.269 Uiso 1 1 calc R U . . .
H20C H -0.075820 0.094263 0.605454 0.269 Uiso 1 1 calc R U . . .
C202 C -0.0880(6) 0.0024(5) 0.6346(5) 0.099(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.072(5) . ?
Zn1 N9 2.077(5) . ?
Zn1 O3 2.157(4) . ?
Zn1 O1 2.166(4) . ?
Zn1 N1 2.170(5) . ?
Zn1 N8 2.174(5) . ?
Zn2 N5 2.077(4) . ?
Zn2 N12 2.083(4) 2_565 ?
Zn2 O4 2.135(4) 2_565 ?
Zn2 N13 2.147(4) 2_565 ?
Zn2 N6 2.186(5) . ?
Zn2 O2 2.190(4) . ?
S1 C30 1.659(12) . ?
S1 C27 1.711(10) . ?
S2 C60 1.663(16) . ?
S2 C57 1.680(12) . ?
O1 C7 1.254(7) . ?
O2 C11 1.233(7) . ?
O3 C37 1.243(7) . ?
O4 C41 1.240(6) . ?
N1 C1 1.330(8) . ?
N1 C5 1.350(8) . ?
N2 C6 1.258(8) . ?
N2 N3 1.354(6) . ?
N3 C7 1.365(8) . ?
N4 N5 1.363(7) . ?
N4 C11 1.371(7) . ?
N5 C12 1.259(7) . ?
N6 C17 1.311(8) . ?
N6 C13 1.328(7) . ?
N7 C24 1.365(8) . ?
N7 C25 1.377(8) . ?
N7 C26 1.484(8) . ?
N8 C31 1.320(8) . ?
N8 C35 1.349(8) . ?
N9 C36 1.254(8) . ?
N9 N10 1.345(6) . ?
N10 C37 1.373(8) . ?
N11 N12 1.343(7) . ?
N11 C41 1.380(7) . ?
N12 C42 1.257(8) . ?
N13 C47 1.326(8) . ?
N13 C43 1.336(7) . ?
N14 C55 1.364(8) . ?
N14 C54 1.383(8) . ?
N14 C56 1.483(8) . ?
C1 C2 1.360(11) . ?
C2 C3 1.365(13) . ?
C3 C4 1.415(11) . ?
C4 C5 1.339(10) . ?
C5 C6 1.474(9) . ?
C7 C8 1.462(9) . ?
C8 C24 1.332(8) . ?
C8 C9 1.523(9) . ?
C9 C18 1.503(10) . ?
C9 C10 1.532(9) . ?
C10 C25 1.352(8) . ?
C10 C11 1.437(9) . ?
C12 C13 1.461(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.372(10) . ?
C15 C16 1.357(11) . ?
C16 C17 1.395(10) . ?
C18 C19 1.391(10) . ?
C18 C23 1.414(11) . ?
C19 C20 1.358(12) . ?
C20 C21 1.401(17) . ?
C21 C22 1.387(16) . ?
C22 C23 1.376(14) . ?
C26 C27 1.495(13) . ?
C27 C28 1.447(10) . ?
C28 C29 1.464(16) . ?
C29 C30 1.343(16) . ?
C31 C32 1.377(9) . ?
C32 C33 1.387(11) . ?
C33 C34 1.370(11) . ?
C34 C35 1.391(9) . ?
C35 C36 1.449(9) . ?
C37 C38 1.450(8) . ?
C38 C54 1.339(8) . ?
C38 C39 1.526(9) . ?
C39 C40 1.519(9) . ?
C39 C48 1.530(12) . ?
C40 C55 1.343(8) . ?
C40 C41 1.432(8) . ?
C42 C43 1.466(9) . ?
C43 C44 1.378(9) . ?
C44 C45 1.346(11) . ?
C45 C46 1.335(11) . ?
C46 C47 1.411(10) . ?
C48 C49 1.314(11) . ?
C48 C53 1.384(11) . ?
C49 C50 1.389(13) . ?
C50 C51 1.362(15) . ?
C51 C52 1.406(16) . ?
C52 C53 1.385(14) . ?
C56 C57 1.521(16) . ?
C57 C58 1.345(14) . ?
C58 C59 1.40(2) . ?
C59 C60 1.36(2) . ?
S11 O13 1.422(5) . ?
S11 O12 1.426(5) . ?
S11 O11 1.440(4) . ?
S11 C01 1.819(8) . ?
C01 F13 1.308(9) . ?
C01 F11 1.332(10) . ?
C01 F12 1.332(11) . ?
S21 O21' 1.352(18) . ?
S21 O22 1.372(8) . ?
S21 O23' 1.42(2) . ?
S21 O21 1.447(8) . ?
S21 O23 1.516(7) . ?
S21 O22' 1.54(2) . ?
S21 C02 1.786(12) . ?
S21 C02' 1.85(2) . ?
C02 F21 1.310(12) . ?
C02 F22 1.311(12) . ?
C02 F23 1.324(11) . ?
C02' F23' 1.35(2) . ?
C02' F22' 1.36(2) . ?
C02' F21' 1.37(2) . ?
S31 O32 1.390(9) . ?
S31 O31 1.403(12) . ?
S31 O33 1.409(7) . ?
S31 C03 1.88(3) . ?
C03 F32 1.19(3) . ?
C03 F33 1.36(3) . ?
C03 F31 1.39(3) . ?
S41 O41' 1.27(2) . ?
S41 O41 1.363(9) . ?
S41 O42' 1.40(2) . ?
S41 O43 1.436(10) . ?
S41 O42 1.439(12) . ?
S41 O43' 1.45(2) . ?
S41 C04 1.76(2) . ?
S41 C04' 1.81(2) . ?
C04 F42 1.297(17) . ?
C04 F43 1.333(18) . ?
C04 F41 1.356(17) . ?
C04' F42' 1.34(2) . ?
C04' F41' 1.35(2) . ?
C04' F43' 1.36(2) . ?
N101 C102 1.104(11) . ?
C101 C102 1.379(13) . ?
N201 C202 1.066(12) . ?
C201 C202 1.512(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N9 179.6(2) . . ?
N2 Zn1 O3 106.81(18) . . ?
N9 Zn1 O3 73.48(16) . . ?
N2 Zn1 O1 73.82(16) . . ?
N9 Zn1 O1 106.51(17) . . ?
O3 Zn1 O1 97.49(16) . . ?
N2 Zn1 N1 75.16(18) . . ?
N9 Zn1 N1 104.5(2) . . ?
O3 Zn1 N1 86.18(18) . . ?
O1 Zn1 N1 148.48(16) . . ?
N2 Zn1 N8 104.34(19) . . ?
N9 Zn1 N8 75.40(17) . . ?
O3 Zn1 N8 148.74(16) . . ?
O1 Zn1 N8 88.54(17) . . ?
N1 Zn1 N8 104.46(18) . . ?
N5 Zn2 N12 173.13(19) . 2_565 ?
N5 Zn2 O4 106.52(16) . 2_565 ?
N12 Zn2 O4 73.52(16) 2_565 2_565 ?
N5 Zn2 N13 104.57(18) . 2_565 ?
N12 Zn2 N13 74.94(18) 2_565 2_565 ?
O4 Zn2 N13 148.40(16) 2_565 2_565 ?
N5 Zn2 N6 74.26(18) . . ?
N12 Zn2 N6 112.56(19) 2_565 . ?
O4 Zn2 N6 88.98(17) 2_565 . ?
N13 Zn2 N6 104.87(18) 2_565 . ?
N5 Zn2 O2 73.30(16) . . ?
N12 Zn2 O2 99.84(17) 2_565 . ?
O4 Zn2 O2 94.85(15) 2_565 . ?
N13 Zn2 O2 88.65(17) 2_565 . ?
N6 Zn2 O2 147.07(16) . . ?
C30 S1 C27 95.4(5) . . ?
C60 S2 C57 94.6(7) . . ?
C7 O1 Zn1 114.2(4) . . ?
C11 O2 Zn2 115.2(4) . . ?
C37 O3 Zn1 114.7(4) . . ?
C41 O4 Zn2 117.4(3) . 2_565 ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Zn1 127.0(5) . . ?
C5 N1 Zn1 114.1(4) . . ?
C6 N2 N3 123.2(5) . . ?
C6 N2 Zn1 120.1(4) . . ?
N3 N2 Zn1 116.5(3) . . ?
N2 N3 C7 114.3(4) . . ?
N5 N4 C11 114.5(4) . . ?
C12 N5 N4 122.5(5) . . ?
C12 N5 Zn2 120.8(4) . . ?
N4 N5 Zn2 116.7(3) . . ?
C17 N6 C13 116.9(5) . . ?
C17 N6 Zn2 128.9(4) . . ?
C13 N6 Zn2 114.0(4) . . ?
C24 N7 C25 118.8(5) . . ?
C24 N7 C26 121.8(5) . . ?
C25 N7 C26 119.1(5) . . ?
C31 N8 C35 118.4(5) . . ?
C31 N8 Zn1 128.9(4) . . ?
C35 N8 Zn1 112.7(4) . . ?
C36 N9 N10 122.9(5) . . ?
C36 N9 Zn1 119.4(4) . . ?
N10 N9 Zn1 117.5(3) . . ?
N9 N10 C37 113.2(4) . . ?
N12 N11 C41 115.5(4) . . ?
C42 N12 N11 124.0(5) . . ?
C42 N12 Zn2 120.0(4) . 2_565 ?
N11 N12 Zn2 116.0(3) . 2_565 ?
C47 N13 C43 118.8(5) . . ?
C47 N13 Zn2 126.5(4) . 2_565 ?
C43 N13 Zn2 114.3(4) . 2_565 ?
C55 N14 C54 118.3(5) . . ?
C55 N14 C56 123.2(6) . . ?
C54 N14 C56 118.5(5) . . ?
N1 C1 C2 122.7(7) . . ?
C1 C2 C3 118.4(7) . . ?
C2 C3 C4 119.6(7) . . ?
C5 C4 C3 117.8(8) . . ?
C4 C5 N1 122.7(6) . . ?
C4 C5 C6 123.1(6) . . ?
N1 C5 C6 114.2(5) . . ?
N2 C6 C5 116.3(5) . . ?
O1 C7 N3 119.5(5) . . ?
O1 C7 C8 121.6(6) . . ?
N3 C7 C8 118.8(5) . . ?
C24 C8 C7 121.5(6) . . ?
C24 C8 C9 123.3(6) . . ?
C7 C8 C9 115.1(5) . . ?
C18 C9 C8 113.8(6) . . ?
C18 C9 C10 113.6(6) . . ?
C8 C9 C10 107.3(5) . . ?
C25 C10 C11 121.5(6) . . ?
C25 C10 C9 121.2(6) . . ?
C11 C10 C9 116.7(5) . . ?
O2 C11 N4 119.5(5) . . ?
O2 C11 C10 122.0(5) . . ?
N4 C11 C10 118.5(5) . . ?
N5 C12 C13 115.3(5) . . ?
N6 C13 C14 123.7(6) . . ?
N6 C13 C12 115.6(5) . . ?
C14 C13 C12 120.7(5) . . ?
C15 C14 C13 118.2(6) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 C17 118.6(7) . . ?
N6 C17 C16 123.6(7) . . ?
C19 C18 C23 116.5(8) . . ?
C19 C18 C9 122.5(7) . . ?
C23 C18 C9 120.9(7) . . ?
C20 C19 C18 126.6(10) . . ?
C19 C20 C21 114.4(10) . . ?
C22 C21 C20 122.6(11) . . ?
C23 C22 C21 120.3(11) . . ?
C22 C23 C18 119.3(9) . . ?
C8 C24 N7 122.4(6) . . ?
C10 C25 N7 122.8(6) . . ?
N7 C26 C27 111.3(7) . . ?
C28 C27 C26 124.6(9) . . ?
C28 C27 S1 111.2(8) . . ?
C26 C27 S1 124.1(5) . . ?
C27 C28 C29 105.3(9) . . ?
C30 C29 C28 118.3(10) . . ?
C29 C30 S1 109.6(10) . . ?
N8 C31 C32 123.6(6) . . ?
C31 C32 C33 118.6(6) . . ?
C34 C33 C32 118.1(6) . . ?
C33 C34 C35 120.2(7) . . ?
N8 C35 C34 121.0(6) . . ?
N8 C35 C36 115.9(5) . . ?
C34 C35 C36 123.1(6) . . ?
N9 C36 C35 116.6(5) . . ?
O3 C37 N10 120.0(5) . . ?
O3 C37 C38 121.7(5) . . ?
N10 C37 C38 118.3(5) . . ?
C54 C38 C37 122.6(6) . . ?
C54 C38 C39 119.1(6) . . ?
C37 C38 C39 116.0(5) . . ?
C40 C39 C38 106.0(6) . . ?
C40 C39 C48 113.0(6) . . ?
C38 C39 C48 116.3(6) . . ?
C55 C40 C41 123.4(6) . . ?
C55 C40 C39 118.6(6) . . ?
C41 C40 C39 117.6(5) . . ?
O4 C41 N11 117.1(5) . . ?
O4 C41 C40 121.7(5) . . ?
N11 C41 C40 121.2(5) . . ?
N12 C42 C43 115.1(5) . . ?
N13 C43 C44 121.6(6) . . ?
N13 C43 C42 115.4(5) . . ?
C44 C43 C42 123.0(6) . . ?
C45 C44 C43 119.1(7) . . ?
C46 C45 C44 120.7(7) . . ?
C45 C46 C47 118.5(7) . . ?
N13 C47 C46 121.2(6) . . ?
C49 C48 C53 118.5(9) . . ?
C49 C48 C39 121.8(8) . . ?
C53 C48 C39 119.6(7) . . ?
C48 C49 C50 123.4(10) . . ?
C51 C50 C49 119.1(12) . . ?
C50 C51 C52 118.9(13) . . ?
C53 C52 C51 119.2(13) . . ?
C48 C53 C52 120.6(11) . . ?
C38 C54 N14 121.4(6) . . ?
C40 C55 N14 122.8(6) . . ?
N14 C56 C57 111.1(8) . . ?
C58 C57 C56 126.0(10) . . ?
C58 C57 S2 109.0(10) . . ?
C56 C57 S2 124.5(7) . . ?
C57 C58 C59 113.6(12) . . ?
C60 C59 C58 112.6(14) . . ?
C59 C60 S2 109.7(13) . . ?
O13 S11 O12 114.7(3) . . ?
O13 S11 O11 114.4(3) . . ?
O12 S11 O11 115.5(3) . . ?
O13 S11 C01 103.2(4) . . ?
O12 S11 C01 104.2(4) . . ?
O11 S11 C01 102.6(3) . . ?
F13 C01 F11 110.4(8) . . ?
F13 C01 F12 107.2(7) . . ?
F11 C01 F12 106.9(7) . . ?
F13 C01 S11 112.1(6) . . ?
F11 C01 S11 109.9(6) . . ?
F12 C01 S11 110.2(7) . . ?
O21' S21 O23' 128(2) . . ?
O22 S21 O21 117.6(6) . . ?
O22 S21 O23 114.9(5) . . ?
O21 S21 O23 109.0(5) . . ?
O21' S21 O22' 103.7(15) . . ?
O23' S21 O22' 105(2) . . ?
O22 S21 C02 107.1(6) . . ?
O21 S21 C02 105.8(6) . . ?
O23 S21 C02 100.5(5) . . ?
O21' S21 C02' 120.8(16) . . ?
O23' S21 C02' 106(2) . . ?
O22' S21 C02' 81.3(19) . . ?
F21 C02 F22 109.3(11) . . ?
F21 C02 F23 108.3(10) . . ?
F22 C02 F23 105.3(9) . . ?
F21 C02 S21 115.1(8) . . ?
F22 C02 S21 108.1(8) . . ?
F23 C02 S21 110.3(9) . . ?
F23' C02' F22' 100(2) . . ?
F23' C02' F21' 103(2) . . ?
F22' C02' F21' 102(2) . . ?
F23' C02' S21 117(2) . . ?
F22' C02' S21 108(2) . . ?
F21' C02' S21 124(2) . . ?
O32 S31 O31 114.9(8) . . ?
O32 S31 O33 115.4(5) . . ?
O31 S31 O33 115.0(7) . . ?
O32 S31 C03 102.3(11) . . ?
O31 S31 C03 100.6(11) . . ?
O33 S31 C03 106.0(9) . . ?
F32 C03 F33 117(3) . . ?
F32 C03 F31 125(3) . . ?
F33 C03 F31 101(2) . . ?
F32 C03 S31 110.7(19) . . ?
F33 C03 S31 97(2) . . ?
F31 C03 S31 102(2) . . ?
O41' S41 O42' 139(3) . . ?
O41 S41 O43 115.6(7) . . ?
O41 S41 O42 109.3(9) . . ?
O43 S41 O42 106.9(9) . . ?
O41' S41 O43' 116(2) . . ?
O42' S41 O43' 102.5(18) . . ?
O41 S41 C04 113.1(9) . . ?
O43 S41 C04 108.7(9) . . ?
O42 S41 C04 102.3(10) . . ?
O41' S41 C04' 96.1(19) . . ?
O42' S41 C04' 95.5(18) . . ?
O43' S41 C04' 94(2) . . ?
F42 C04 F43 114(2) . . ?
F42 C04 F41 106.7(16) . . ?
F43 C04 F41 105.0(18) . . ?
F42 C04 S41 110.3(15) . . ?
F43 C04 S41 110.9(16) . . ?
F41 C04 S41 109.8(14) . . ?
F42' C04' F41' 100(2) . . ?
F42' C04' F43' 104(2) . . ?
F41' C04' F43' 104(2) . . ?
F42' C04' S41 116(2) . . ?
F41' C04' S41 122(3) . . ?
F43' C04' S41 109(2) . . ?
N101 C102 C101 176.7(13) . . ?
N201 C202 C201 179.1(15) . . ?

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
C6 N2 N3 C7 176.6(6) . . . . ?
Zn1 N2 N3 C7 -8.2(7) . . . . ?
C11 N4 N5 C12 -174.8(5) . . . . ?
C11 N4 N5 Zn2 5.8(6) . . . . ?
C36 N9 N10 C37 -178.1(7) . . . . ?
Zn1 N9 N10 C37 -1.9(7) . . . . ?
C41 N11 N12 C42 -177.1(6) . . . . ?
C41 N11 N12 Zn2 4.5(7) . . . 2_565 ?
C5 N1 C1 C2 2.5(10) . . . . ?
Zn1 N1 C1 C2 176.6(6) . . . . ?
N1 C1 C2 C3 -0.4(12) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C2 C3 C4 C5 2.5(13) . . . . ?
C3 C4 C5 N1 -0.4(12) . . . . ?
C3 C4 C5 C6 -180.0(8) . . . . ?
C1 N1 C5 C4 -2.0(10) . . . . ?
Zn1 N1 C5 C4 -176.9(6) . . . . ?
C1 N1 C5 C6 177.5(6) . . . . ?
Zn1 N1 C5 C6 2.7(7) . . . . ?
N3 N2 C6 C5 176.9(6) . . . . ?
Zn1 N2 C6 C5 1.8(8) . . . . ?
C4 C5 C6 N2 176.6(7) . . . . ?
N1 C5 C6 N2 -3.0(9) . . . . ?
Zn1 O1 C7 N3 10.7(7) . . . . ?
Zn1 O1 C7 C8 -168.2(5) . . . . ?
N2 N3 C7 O1 -2.1(9) . . . . ?
N2 N3 C7 C8 176.8(6) . . . . ?
O1 C7 C8 C24 -167.7(7) . . . . ?
N3 C7 C8 C24 13.4(11) . . . . ?
O1 C7 C8 C9 15.4(10) . . . . ?
N3 C7 C8 C9 -163.5(6) . . . . ?
C24 C8 C9 C18 -106.7(8) . . . . ?
C7 C8 C9 C18 70.1(8) . . . . ?
C24 C8 C9 C10 19.8(10) . . . . ?
C7 C8 C9 C10 -163.3(6) . . . . ?
C18 C9 C10 C25 104.6(8) . . . . ?
C8 C9 C10 C25 -22.1(9) . . . . ?
C18 C9 C10 C11 -66.7(8) . . . . ?
C8 C9 C10 C11 166.6(6) . . . . ?
Zn2 O2 C11 N4 -7.7(7) . . . . ?
Zn2 O2 C11 C10 171.3(5) . . . . ?
N5 N4 C11 O2 1.5(8) . . . . ?
N5 N4 C11 C10 -177.5(5) . . . . ?
C25 C10 C11 O2 -167.8(7) . . . . ?
C9 C10 C11 O2 3.5(9) . . . . ?
C25 C10 C11 N4 11.2(10) . . . . ?
C9 C10 C11 N4 -177.5(6) . . . . ?
N4 N5 C12 C13 -179.4(5) . . . . ?
Zn2 N5 C12 C13 0.0(7) . . . . ?
C17 N6 C13 C14 2.4(9) . . . . ?
Zn2 N6 C13 C14 177.8(5) . . . . ?
C17 N6 C13 C12 -177.2(6) . . . . ?
Zn2 N6 C13 C12 -1.8(6) . . . . ?
N5 C12 C13 N6 1.3(8) . . . . ?
N5 C12 C13 C14 -178.4(6) . . . . ?
N6 C13 C14 C15 -2.7(10) . . . . ?
C12 C13 C14 C15 176.9(6) . . . . ?
C13 C14 C15 C16 1.7(11) . . . . ?
C14 C15 C16 C17 -0.6(13) . . . . ?
C13 N6 C17 C16 -1.2(11) . . . . ?
Zn2 N6 C17 C16 -175.8(6) . . . . ?
C15 C16 C17 N6 0.3(13) . . . . ?
C8 C9 C18 C19 -120.0(7) . . . . ?
C10 C9 C18 C19 116.8(8) . . . . ?
C8 C9 C18 C23 57.7(9) . . . . ?
C10 C9 C18 C23 -65.5(8) . . . . ?
C23 C18 C19 C20 2.8(13) . . . . ?
C9 C18 C19 C20 -179.4(8) . . . . ?
C18 C19 C20 C21 -1.0(15) . . . . ?
C19 C20 C21 C22 1.4(17) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C21 C22 C23 C18 5.6(16) . . . . ?
C19 C18 C23 C22 -5.0(13) . . . . ?
C9 C18 C23 C22 177.2(8) . . . . ?
C7 C8 C24 N7 176.8(7) . . . . ?
C9 C8 C24 N7 -6.6(13) . . . . ?
C25 N7 C24 C8 -7.3(13) . . . . ?
C26 N7 C24 C8 179.8(8) . . . . ?
C11 C10 C25 N7 -177.2(7) . . . . ?
C9 C10 C25 N7 11.9(12) . . . . ?
C24 N7 C25 C10 4.5(13) . . . . ?
C26 N7 C25 C10 177.5(8) . . . . ?
C24 N7 C26 C27 -118.1(8) . . . . ?
C25 N7 C26 C27 69.0(10) . . . . ?
N7 C26 C27 C28 -149.5(8) . . . . ?
N7 C26 C27 S1 35.1(9) . . . . ?
C30 S1 C27 C28 1.4(7) . . . . ?
C30 S1 C27 C26 177.2(7) . . . . ?
C26 C27 C28 C29 -179.3(8) . . . . ?
S1 C27 C28 C29 -3.5(10) . . . . ?
C27 C28 C29 C30 5.0(14) . . . . ?
C28 C29 C30 S1 -4.2(13) . . . . ?
C27 S1 C30 C29 1.5(9) . . . . ?
C35 N8 C31 C32 0.1(10) . . . . ?
Zn1 N8 C31 C32 176.8(5) . . . . ?
N8 C31 C32 C33 0.7(12) . . . . ?
C31 C32 C33 C34 -1.8(14) . . . . ?
C32 C33 C34 C35 2.1(16) . . . . ?
C31 N8 C35 C34 0.2(11) . . . . ?
Zn1 N8 C35 C34 -177.1(7) . . . . ?
C31 N8 C35 C36 179.5(6) . . . . ?
Zn1 N8 C35 C36 2.3(8) . . . . ?
C33 C34 C35 N8 -1.3(14) . . . . ?
C33 C34 C35 C36 179.4(9) . . . . ?
N10 N9 C36 C35 178.4(6) . . . . ?
Zn1 N9 C36 C35 2.2(9) . . . . ?
N8 C35 C36 N9 -3.0(11) . . . . ?
C34 C35 C36 N9 176.3(8) . . . . ?
Zn1 O3 C37 N10 12.3(8) . . . . ?
Zn1 O3 C37 C38 -166.2(5) . . . . ?
N9 N10 C37 O3 -7.2(9) . . . . ?
N9 N10 C37 C38 171.3(6) . . . . ?
O3 C37 C38 C54 169.5(8) . . . . ?
N10 C37 C38 C54 -9.0(12) . . . . ?
O3 C37 C38 C39 6.7(11) . . . . ?
N10 C37 C38 C39 -171.8(7) . . . . ?
C54 C38 C39 C40 39.1(10) . . . . ?
C37 C38 C39 C40 -157.4(6) . . . . ?
C54 C38 C39 C48 -87.5(9) . . . . ?
C37 C38 C39 C48 76.0(8) . . . . ?
C38 C39 C40 C55 -37.6(9) . . . . ?
C48 C39 C40 C55 91.0(8) . . . . ?
C38 C39 C40 C41 149.5(6) . . . . ?
C48 C39 C40 C41 -81.9(8) . . . . ?
Zn2 O4 C41 N11 -6.7(7) 2_565 . . . ?
Zn2 O4 C41 C40 171.7(5) 2_565 . . . ?
N12 N11 C41 O4 1.5(8) . . . . ?
N12 N11 C41 C40 -176.9(6) . . . . ?
C55 C40 C41 O4 -176.4(7) . . . . ?
C39 C40 C41 O4 -3.8(10) . . . . ?
C55 C40 C41 N11 2.0(11) . . . . ?
C39 C40 C41 N11 174.6(6) . . . . ?
N11 N12 C42 C43 -178.4(6) . . . . ?
Zn2 N12 C42 C43 0.0(8) 2_565 . . . ?
C47 N13 C43 C44 1.3(10) . . . . ?
Zn2 N13 C43 C44 174.3(6) 2_565 . . . ?
C47 N13 C43 C42 -178.9(6) . . . . ?
Zn2 N13 C43 C42 -5.9(7) 2_565 . . . ?
N12 C42 C43 N13 4.1(9) . . . . ?
N12 C42 C43 C44 -176.1(8) . . . . ?
N13 C43 C44 C45 -3.3(14) . . . . ?
C42 C43 C44 C45 176.9(9) . . . . ?
C43 C44 C45 C46 3.4(18) . . . . ?
C44 C45 C46 C47 -1.6(18) . . . . ?
C43 N13 C47 C46 0.6(11) . . . . ?
Zn2 N13 C47 C46 -171.5(7) 2_565 . . . ?
C45 C46 C47 N13 -0.4(15) . . . . ?
C40 C39 C48 C49 93.0(8) . . . . ?
C38 C39 C48 C49 -143.9(7) . . . . ?
C40 C39 C48 C53 -85.8(8) . . . . ?
C38 C39 C48 C53 37.3(9) . . . . ?
C53 C48 C49 C50 0.3(13) . . . . ?
C39 C48 C49 C50 -178.5(8) . . . . ?
C48 C49 C50 C51 2.8(16) . . . . ?
C49 C50 C51 C52 -2.6(17) . . . . ?
C50 C51 C52 C53 -0.5(18) . . . . ?
C49 C48 C53 C52 -3.5(13) . . . . ?
C39 C48 C53 C52 175.3(8) . . . . ?
C51 C52 C53 C48 3.6(15) . . . . ?
C37 C38 C54 N14 179.2(8) . . . . ?
C39 C38 C54 N14 -18.4(13) . . . . ?
C55 N14 C54 C38 -8.7(13) . . . . ?
C56 N14 C54 C38 171.7(9) . . . . ?
C41 C40 C55 N14 -171.7(7) . . . . ?
C39 C40 C55 N14 15.8(12) . . . . ?
C54 N14 C55 C40 10.1(13) . . . . ?
C56 N14 C55 C40 -170.3(9) . . . . ?
C55 N14 C56 C57 103.5(9) . . . . ?
C54 N14 C56 C57 -76.9(10) . . . . ?
N14 C56 C57 C58 104.8(13) . . . . ?
N14 C56 C57 S2 -66.8(9) . . . . ?
C60 S2 C57 C58 6.0(11) . . . . ?
C60 S2 C57 C56 178.8(8) . . . . ?
C56 C57 C58 C59 -177.9(13) . . . . ?
S2 C57 C58 C59 -5.2(18) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 S2 3(2) . . . . ?
C57 S2 C60 C59 -5.2(14) . . . . ?
O13 S11 C01 F13 58.1(8) . . . . ?
O12 S11 C01 F13 -62.0(8) . . . . ?
O11 S11 C01 F13 177.3(7) . . . . ?
O13 S11 C01 F11 -65.0(7) . . . . ?
O12 S11 C01 F11 174.8(6) . . . . ?
O11 S11 C01 F11 54.1(7) . . . . ?
O13 S11 C01 F12 177.4(5) . . . . ?
O12 S11 C01 F12 57.3(6) . . . . ?
O11 S11 C01 F12 -63.4(6) . . . . ?
O22 S21 C02 F21 176.3(8) . . . . ?
O21 S21 C02 F21 -57.4(9) . . . . ?
O23 S21 C02 F21 56.0(9) . . . . ?
O22 S21 C02 F22 -61.1(9) . . . . ?
O21 S21 C02 F22 65.2(9) . . . . ?
O23 S21 C02 F22 178.6(8) . . . . ?
O22 S21 C02 F23 53.4(9) . . . . ?
O21 S21 C02 F23 179.7(8) . . . . ?
O23 S21 C02 F23 -66.9(8) . . . . ?
O21' S21 C02' F23' 44(3) . . . . ?
O23' S21 C02' F23' -160(3) . . . . ?
O22' S21 C02' F23' -57(2) . . . . ?
O21' S21 C02' F22' -68(3) . . . . ?
O23' S21 C02' F22' 88(3) . . . . ?
O22' S21 C02' F22' -169(2) . . . . ?
O21' S21 C02' F21' 174(3) . . . . ?
O23' S21 C02' F21' -30(4) . . . . ?
O22' S21 C02' F21' 73(3) . . . . ?
O32 S31 C03 F32 -65(2) . . . . ?
O31 S31 C03 F32 176(2) . . . . ?
O33 S31 C03 F32 56(2) . . . . ?
O32 S31 C03 F33 172.5(15) . . . . ?
O31 S31 C03 F33 53.9(18) . . . . ?
O33 S31 C03 F33 -66.2(17) . . . . ?
O32 S31 C03 F31 69.4(18) . . . . ?
O31 S31 C03 F31 -49.3(19) . . . . ?
O33 S31 C03 F31 -169.4(15) . . . . ?
O41 S41 C04 F42 59.5(17) . . . . ?
O43 S41 C04 F42 -170.7(14) . . . . ?
O42 S41 C04 F42 -57.8(17) . . . . ?
O41 S41 C04 F43 -67.5(18) . . . . ?
O43 S41 C04 F43 62.3(18) . . . . ?
O42 S41 C04 F43 175.1(17) . . . . ?
O41 S41 C04 F41 176.9(13) . . . . ?
O43 S41 C04 F41 -53.3(17) . . . . ?
O42 S41 C04 F41 59.5(17) . . . . ?
O41' S41 C04' F42' -171(3) . . . . ?
O42' S41 C04' F42' 48(3) . . . . ?
O43' S41 C04' F42' -55(3) . . . . ?
O41' S41 C04' F41' -49(4) . . . . ?
O42' S41 C04' F41' 171(3) . . . . ?
O43' S41 C04' F41' 68(3) . . . . ?
O41' S41 C04' F43' 72(3) . . . . ?
O42' S41 C04' F43' -68(3) . . . . ?
O43' S41 C04' F43' -171(3) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.066




####################################################################### 
# 
# 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_2_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1961724'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H104 B7 F28 N28 Ni4 O10.50 S4'
_chemical_formula_weight         3077.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   29.073(3)
_cell_length_b                   22.669(2)
_cell_length_c                   28.741(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18942(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      17.16

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             6268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95780
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17112
_reflns_number_gt                5341
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.0000P] 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         17112
_refine_ls_number_parameters     1335
_refine_ls_number_restraints     806
_refine_ls_R_factor_all          0.2262
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2427
_refine_ls_wR_factor_gt          0.2124
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.088
_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 0.67925(3) 0.56106(3) 0.89698(3) 0.1055(3) Uani 1 1 d . . . . .
Ni2 Ni 0.83704(3) 0.55544(4) 0.64193(3) 0.1149(4) Uani 1 1 d . . . . .
O101 O 0.73869(18) 0.5645(2) 0.85593(15) 0.1172(15) Uani 1 1 d . . . . .
O102 O 0.82808(18) 0.56252(18) 0.71390(15) 0.1137(14) Uani 1 1 d . . . . .
O201 O 0.65684(15) 0.64413(16) 0.87535(13) 0.1019(12) Uani 1 1 d . . . . .
O301 O 0.81229(19) 0.64048(19) 0.62971(15) 0.1170(15) Uani 1 1 d . . . . .
N101 N 0.6408(3) 0.5699(2) 0.95682(19) 0.1073(16) Uani 1 1 d . . . . .
N102 N 0.7266(2) 0.5869(2) 0.9411(2) 0.1089(17) Uani 1 1 d . . . . .
N103 N 0.7711(2) 0.5902(2) 0.9267(2) 0.1104(17) Uani 1 1 d . . . . .
N104 N 0.9050(2) 0.5657(3) 0.7123(2) 0.143(2) Uani 1 1 d . . . . .
H10A H 0.932245 0.566335 0.725637 0.172 Uiso 1 1 calc R U . . .
N105 N 0.8986(2) 0.5665(3) 0.6656(2) 0.130(2) Uani 1 1 d . . . . .
N106 N 0.8756(3) 0.5629(2) 0.5805(2) 0.122(2) Uani 1 1 d . . . . .
N201 N 0.6835(2) 0.4695(2) 0.8939(2) 0.1180(18) Uani 1 1 d . . . . .
N202 N 0.63155(19) 0.5419(3) 0.84798(16) 0.1055(16) Uani 1 1 d . U . . .
N203 N 0.60849(18) 0.5885(2) 0.83047(16) 0.1061(16) Uani 1 1 d . U . . .
H20A H 0.585854 0.585101 0.810324 0.127 Uiso 1 1 calc R U . . .
N204 N 0.5541(3) 0.750000 0.7810(3) 0.123(2) Uani 1 2 d S T P J .
N301 N 0.8313(4) 0.4642(3) 0.6484(2) 0.126(2) Uani 1 1 d . . . . .
N302 N 0.7724(2) 0.5421(4) 0.62329(19) 0.121(2) Uani 1 1 d . . . . .
N303 N 0.7495(2) 0.5899(4) 0.6116(2) 0.141(2) Uani 1 1 d . . . . .
H30C H 0.720597 0.588501 0.602703 0.169 Uiso 1 1 calc R U . . .
N304 N 0.6901(3) 0.750000 0.5660(3) 0.143(3) Uani 1 2 d S T P . .
C101 C 0.5963(4) 0.5604(3) 0.9634(3) 0.123(2) Uani 1 1 d . . . . .
H101 H 0.578610 0.545709 0.938147 0.148 Uiso 1 1 calc R U . . .
C102 C 0.5741(3) 0.5711(3) 1.0055(3) 0.135(3) Uani 1 1 d . . . . .
H102 H 0.542248 0.563221 1.009347 0.162 Uiso 1 1 calc R U . . .
C103 C 0.5999(4) 0.5931(3) 1.0410(3) 0.134(3) Uani 1 1 d . . . . .
H103 H 0.586039 0.600769 1.070287 0.161 Uiso 1 1 calc R U . . .
C104 C 0.6457(3) 0.6044(3) 1.0347(3) 0.128(2) Uani 1 1 d . . . . .
H104 H 0.663529 0.620033 1.059504 0.153 Uiso 1 1 calc R U . . .
C105 C 0.6654(3) 0.5934(3) 0.9934(3) 0.111(2) Uani 1 1 d . . . . .
C106 C 0.7139(3) 0.6011(3) 0.9824(3) 0.112(2) Uani 1 1 d . . . . .
H106 H 0.735147 0.615911 1.004647 0.134 Uiso 1 1 calc R U . . .
C107 C 0.7725(3) 0.5759(3) 0.8791(3) 0.114(2) Uani 1 1 d . . . . .
C108 C 0.8183(4) 0.5744(3) 0.8584(3) 0.134(3) Uani 1 1 d . . . . .
C109 C 0.8191(3) 0.5576(5) 0.8072(3) 0.174(3) Uani 1 1 d . U . . .
H109 H 0.794073 0.577974 0.789526 0.209 Uiso 1 1 calc R U . . .
C110 C 0.8638(3) 0.5676(3) 0.7858(3) 0.123(2) Uani 1 1 d . . . . .
C111 C 0.9000(3) 0.5731(4) 0.8113(3) 0.184(3) Uani 1 1 d . U . . .
H11Y H 0.928861 0.564568 0.797372 0.220 Uiso 0.5 1 calc R U P A -1
H11Z H 0.927966 0.583242 0.796206 0.220 Uiso 0.5 1 calc R U P B -2
C112 C 0.8576(4) 0.5800(5) 0.8803(3) 0.192(4) Uani 1 1 d . U . . .
H12Y H 0.858077 0.577344 0.913274 0.230 Uiso 0.5 1 calc R U P C -1
H12Z H 0.856267 0.596195 0.910730 0.230 Uiso 0.5 1 calc R U P D -2
C113 C 0.8651(3) 0.5639(3) 0.7362(3) 0.121(2) Uani 1 1 d . . . . .
C114 C 0.9318(3) 0.5714(3) 0.6371(3) 0.141(3) Uani 1 1 d . . . . .
H114 H 0.962912 0.574158 0.647146 0.169 Uiso 1 1 calc R U . . .
C115 C 0.9191(4) 0.5723(3) 0.5881(3) 0.127(3) Uani 1 1 d . . . . .
C116 C 0.9499(3) 0.5848(4) 0.5532(3) 0.169(4) Uani 1 1 d . . . . .
H116 H 0.981766 0.588946 0.559538 0.203 Uiso 1 1 calc R U . . .
C117 C 0.9328(4) 0.5911(4) 0.5087(4) 0.159(3) Uani 1 1 d . . . . .
H117 H 0.952954 0.602722 0.484381 0.191 Uiso 1 1 calc R U . . .
C118 C 0.8878(4) 0.5809(4) 0.4991(3) 0.145(3) Uani 1 1 d . . . . .
H118 H 0.876012 0.583748 0.468336 0.174 Uiso 1 1 calc R U . . .
C119 C 0.8598(3) 0.5660(3) 0.5366(3) 0.126(2) Uani 1 1 d . . . . .
H119 H 0.828303 0.557674 0.530975 0.151 Uiso 1 1 calc R U . . .
C120 C 0.8130(5) 0.4831(7) 0.8049(4) 0.223(4) Uani 1 1 d D U . . .
C121 C 0.8422(6) 0.4456(7) 0.8258(6) 0.316(6) Uani 1 1 d D U . . .
H121 H 0.868396 0.458706 0.842517 0.380 Uiso 1 1 calc R U . . .
C122 C 0.8307(6) 0.3831(8) 0.8209(7) 0.342(7) Uani 1 1 d D U . . .
H122 H 0.847489 0.355538 0.839150 0.411 Uiso 1 1 calc R U . . .
C123 C 0.7984(7) 0.3626(7) 0.7927(6) 0.291(6) Uani 1 1 d D U . . .
H123 H 0.797116 0.322450 0.783176 0.350 Uiso 1 1 calc R U . . .
C124 C 0.7695(5) 0.4007(7) 0.7794(5) 0.268(6) Uani 1 1 d D U . . .
H124 H 0.741477 0.386844 0.766376 0.321 Uiso 1 1 calc R U . . .
C125 C 0.7755(5) 0.4611(6) 0.7823(4) 0.239(5) Uani 1 1 d D U . . .
H125 H 0.753715 0.487087 0.768694 0.287 Uiso 1 1 calc R U . . .
C201 C 0.7142(3) 0.4355(4) 0.9173(3) 0.146(3) Uani 1 1 d . . . . .
H201 H 0.734726 0.452565 0.939270 0.175 Uiso 1 1 calc R U . . .
C202 C 0.7151(4) 0.3747(5) 0.9085(4) 0.190(4) Uani 1 1 d . . . . .
H202 H 0.736428 0.350414 0.924609 0.228 Uiso 1 1 calc R U . . .
C203 C 0.6851(4) 0.3495(4) 0.8766(4) 0.195(4) Uani 1 1 d . . . . .
H203 H 0.685877 0.308276 0.870605 0.234 Uiso 1 1 calc R U . . .
C204 C 0.6550(3) 0.3846(4) 0.8541(3) 0.164(3) Uani 1 1 d . . . . .
H204 H 0.634126 0.368124 0.832284 0.197 Uiso 1 1 calc R U . . .
C205 C 0.6544(3) 0.4444(4) 0.8628(3) 0.121(2) Uani 1 1 d . . . . .
C206 C 0.6248(3) 0.4869(4) 0.8384(2) 0.121(2) Uani 1 1 d . . . . .
H206 H 0.601957 0.474679 0.816745 0.145 Uiso 1 1 calc R U . . .
C207 C 0.6240(3) 0.6426(3) 0.8474(2) 0.104(2) Uani 1 1 d . . . . .
C208 C 0.6011(2) 0.6950(3) 0.8308(2) 0.106(2) Uani 1 1 d . . . . .
C209 C 0.6130(4) 0.750000 0.8596(3) 0.134(3) Uani 1 2 d S TU P . .
H209 H 0.646929 0.750002 0.865379 0.161 Uiso 1 2 calc R U P E .
C210 C 0.5716(2) 0.6965(3) 0.7977(2) 0.113(2) Uani 1 1 d . . . . .
H210 H 0.561426 0.660519 0.784235 0.136 Uiso 1 1 calc R U . . .
C220 C 0.5876(5) 0.751(2) 0.9084(4) 0.136(4) Uani 0.5 1 d D U P E -1
C221 C 0.6139(5) 0.742(2) 0.9476(4) 0.153(8) Uani 0.5 1 d D U P E -1
H221 H 0.645602 0.732268 0.945278 0.183 Uiso 0.5 1 calc R U P E -1
C222 C 0.5926(6) 0.747(2) 0.9905(5) 0.193(6) Uani 0.5 1 d D U P E -1
H222 H 0.609746 0.741573 1.018272 0.232 Uiso 0.5 1 calc R U P E -1
C223 C 0.5456(7) 0.760(2) 0.9928(6) 0.218(11) Uani 0.5 1 d D U P E -1
H223 H 0.530119 0.762029 1.021918 0.262 Uiso 0.5 1 calc R U P E -1
C224 C 0.5229(6) 0.7705(11) 0.9532(7) 0.203(10) Uani 0.5 1 d D U P E -1
H224 H 0.491483 0.781616 0.954867 0.243 Uiso 0.5 1 calc R U P E -1
C225 C 0.5428(6) 0.7658(12) 0.9103(5) 0.178(10) Uani 0.5 1 d D U P E -1
H225 H 0.525546 0.772321 0.882746 0.214 Uiso 0.5 1 calc R U P E -1
C226 C 0.5152(4) 0.750000 0.7463(3) 0.130(3) Uani 1 2 d S TU P . .
H26C H 0.518687 0.783867 0.724860 0.156 Uiso 0.5 1 calc R U P F -1
H26D H 0.516223 0.713298 0.727682 0.156 Uiso 0.5 1 calc R U P F -1
C301 C 0.8615(4) 0.4252(5) 0.6634(3) 0.153(3) Uani 1 1 d . . . . .
H301 H 0.891538 0.439372 0.670175 0.184 Uiso 1 1 calc R U . . .
C302 C 0.8536(6) 0.3640(6) 0.6702(4) 0.192(6) Uani 1 1 d . U . . .
H302 H 0.876758 0.337895 0.681183 0.230 Uiso 1 1 calc R U . . .
C303 C 0.8122(6) 0.3463(6) 0.6602(4) 0.200(6) Uani 1 1 d . U . . .
H303 H 0.805598 0.305405 0.662875 0.240 Uiso 1 1 calc R U . . .
C304 C 0.7764(4) 0.3842(5) 0.6457(3) 0.171(4) Uani 1 1 d . . . . .
H304 H 0.746194 0.369963 0.639879 0.205 Uiso 1 1 calc R U . . .
C305 C 0.7880(5) 0.4447(5) 0.6402(3) 0.139(3) Uani 1 1 d . . . . .
C306 C 0.7559(3) 0.4913(5) 0.6247(3) 0.148(3) Uani 1 1 d . . . . .
H306 H 0.724966 0.483160 0.616352 0.178 Uiso 1 1 calc R U . . .
C307 C 0.7727(3) 0.6409(4) 0.6139(2) 0.113(2) Uani 1 1 d . . . . .
C308 C 0.7501(4) 0.6952(4) 0.5978(3) 0.139(3) Uani 1 1 d . . . . .
C309 C 0.7815(4) 0.750000 0.5977(4) 0.153(4) Uani 1 2 d S TU P . .
H309 H 0.799710 0.750000 0.627208 0.183 Uiso 1 2 calc R U P G .
C310 C 0.7088(3) 0.6981(4) 0.5781(3) 0.141(3) Uani 1 1 d . . . . .
H310 H 0.692168 0.662730 0.572436 0.169 Uiso 1 1 calc R U . . .
C320 C 0.8170(6) 0.7456(15) 0.5549(6) 0.154(5) Uani 0.5 1 d D U P G -1
C321 C 0.8033(6) 0.7630(13) 0.5115(6) 0.173(9) Uani 0.5 1 d D U P G -1
H321 H 0.772300 0.773696 0.505492 0.207 Uiso 0.5 1 calc R U P G -1
C322 C 0.8361(8) 0.7645(12) 0.4764(6) 0.213(11) Uani 0.5 1 d D U P G -1
H322 H 0.827024 0.776042 0.446010 0.256 Uiso 0.5 1 calc R U P G -1
C323 C 0.8817(7) 0.7497(18) 0.4843(7) 0.211(8) Uani 0.5 1 d D U P G -1
H323 H 0.903912 0.752563 0.460185 0.253 Uiso 0.5 1 calc R U P G -1
C324 C 0.8937(7) 0.7311(10) 0.5276(7) 0.224(10) Uani 0.5 1 d D U P G -1
H324 H 0.924154 0.717954 0.533487 0.269 Uiso 0.5 1 calc R U P G -1
C325 C 0.8625(7) 0.7314(9) 0.5619(6) 0.198(9) Uani 0.5 1 d D U P G -1
H325 H 0.872234 0.721237 0.592463 0.237 Uiso 0.5 1 calc R U P G -1
C326 C 0.6481(4) 0.750000 0.5383(5) 0.190(5) Uani 1 2 d S TU P . .
H26E H 0.626189 0.779328 0.550958 0.228 Uiso 0.5 1 calc R U P H -1
H26F H 0.633434 0.710632 0.539730 0.228 Uiso 0.5 1 calc R U P H -1
N107 N 0.9002(7) 0.5899(5) 0.8559(8) 0.160(5) Uani 0.5 1 d D U P I -1
C126 C 0.9420(6) 0.6177(9) 0.8810(5) 0.183(6) Uani 0.5 1 d D U P I -1
H12A H 0.939337 0.607901 0.914438 0.219 Uiso 0.5 1 calc R U P I -1
H12B H 0.969985 0.597574 0.869296 0.219 Uiso 0.5 1 calc R U P I -1
C130 C 0.9720(11) 0.7804(14) 0.8705(9) 0.426(11) Uani 0.5 1 d D U P I -1
H130 H 0.987517 0.817085 0.867217 0.512 Uiso 0.5 1 calc R U P I -1
C129 C 0.9248(10) 0.7764(16) 0.8724(9) 0.422(11) Uani 0.5 1 d D U P I -1
H129 H 0.904296 0.808751 0.869567 0.506 Uiso 0.5 1 calc R U P I -1
C128 C 0.9121(8) 0.7205(18) 0.8789(9) 0.388(10) Uani 0.5 1 d D U P I -1
H128 H 0.881178 0.708332 0.883960 0.465 Uiso 0.5 1 calc R U P I -1
C127 C 0.9501(9) 0.6815(11) 0.8775(3) 0.331(8) Uani 0.5 1 d D U P I -1
S101 S 1.0003(5) 0.7162(7) 0.8743(5) 0.433(7) Uani 0.5 1 d D U P I -1
N07A N 0.9015(9) 0.5647(6) 0.8639(9) 0.199(6) Uani 0.5 1 d D U P I -2
C26A C 0.9420(7) 0.5439(10) 0.8958(7) 0.272(8) Uani 0.5 1 d D U P I -2
H26A H 0.970850 0.563305 0.885787 0.326 Uiso 0.5 1 calc R U P I -2
H26B H 0.935740 0.555560 0.928356 0.326 Uiso 0.5 1 calc R U P I -2
C27A C 0.9472(7) 0.4813(11) 0.8931(7) 0.334(8) Uani 0.5 1 d D U P I -2
C28A C 0.9770(7) 0.4510(13) 0.8649(7) 0.332(9) Uani 0.5 1 d D U P I -2
H28A H 0.998719 0.468901 0.844561 0.398 Uiso 0.5 1 calc R U P I -2
C29A C 0.9714(9) 0.3932(14) 0.8698(8) 0.392(10) Uani 0.5 1 d D U P I -2
H29A H 0.987503 0.364595 0.851942 0.470 Uiso 0.5 1 calc R U P I -2
C30A C 0.9394(9) 0.3794(11) 0.9038(9) 0.423(10) Uani 0.5 1 d D U P I -2
H30A H 0.931235 0.340501 0.913045 0.508 Uiso 0.5 1 calc R U P I -2
S01A S 0.9177(5) 0.4400(7) 0.9258(4) 0.449(7) Uani 0.5 1 d D U P I -2
C227 C 0.4020(7) 0.7735(13) 0.8150(6) 0.165(11) Uani 0.349(6) 1 d D U P J -1
H227 H 0.377539 0.789544 0.832805 0.198 Uiso 0.349(6) 1 calc R U P J -1
C228 C 0.4044(8) 0.7159(13) 0.7975(8) 0.173(11) Uani 0.349(6) 1 d D U P J -1
H228 H 0.381033 0.687334 0.802544 0.208 Uiso 0.349(6) 1 calc R U P J -1
C229 C 0.4442(10) 0.7043(12) 0.7720(7) 0.155(12) Uani 0.349(6) 1 d D U P J -1
H229 H 0.451167 0.667399 0.758052 0.186 Uiso 0.349(6) 1 calc R U P J -1
C230 C 0.4724(7) 0.7540(12) 0.7698(5) 0.120(7) Uani 0.349(6) 1 d D U P J -1
S201 S 0.4487(3) 0.8081(4) 0.7993(4) 0.176(5) Uani 0.349(6) 1 d D U P J -1
C27B C 0.3804(12) 0.732(2) 0.7874(13) 0.21(2) Uani 0.151(6) 1 d D U P J -2
H27B H 0.348202 0.727251 0.783073 0.250 Uiso 0.151(6) 1 calc R U P J -2
C28B C 0.4042(15) 0.735(3) 0.8304(12) 0.18(2) Uani 0.151(6) 1 d D U P J -2
H28B H 0.389257 0.733581 0.859751 0.211 Uiso 0.151(6) 1 calc R U P J -2
C29B C 0.4515(12) 0.742(3) 0.8253(11) 0.115(13) Uani 0.151(6) 1 d D U P J -2
H29B H 0.472060 0.745659 0.850894 0.138 Uiso 0.151(6) 1 calc R U P J -2
C30B C 0.4659(12) 0.7436(13) 0.7783(13) 0.151(15) Uani 0.151(6) 1 d D U P J -2
S01B S 0.4200(9) 0.7367(16) 0.7462(8) 0.224(14) Uani 0.151(6) 1 d D U P J -2
C327 C 0.6857(5) 0.7709(9) 0.3997(6) 0.262(11) Uani 0.5 1 d D U P K -1
H327 H 0.696099 0.763862 0.368824 0.314 Uiso 0.5 1 calc R U P K -1
C328 C 0.6702(6) 0.8245(9) 0.4197(7) 0.243(9) Uani 0.5 1 d D U P K -1
H328 H 0.669094 0.860320 0.402533 0.292 Uiso 0.5 1 calc R U P K -1
C329 C 0.6564(6) 0.8215(9) 0.4666(7) 0.228(9) Uani 0.5 1 d D U P K -1
H329 H 0.645612 0.855124 0.483035 0.274 Uiso 0.5 1 calc R U P K -1
C330 C 0.6597(4) 0.7653(10) 0.4880(7) 0.202(8) Uani 0.5 1 d D U P K -1
S301 S 0.6812(3) 0.7234(3) 0.4438(3) 0.256(4) Uani 0.5 1 d D U P K -1
B11 B 1.0232(5) 0.5627(7) 0.7624(5) 0.201(12) Uani 0.695(14) 1 d D U P L 1
F11 F 0.9934(6) 0.5200(6) 0.7785(8) 0.331(11) Uani 0.695(14) 1 d D U P L 1
F12 F 1.0094(5) 0.5811(6) 0.7187(5) 0.287(9) Uani 0.695(14) 1 d D U P L 1
F13 F 1.0670(6) 0.5410(9) 0.7557(6) 0.276(9) Uani 0.695(14) 1 d D U P L 1
F14 F 1.0234(5) 0.6097(6) 0.7921(4) 0.253(7) Uani 0.695(14) 1 d D U P L 1
B11' B 1.0136(8) 0.5564(10) 0.7628(7) 0.21(2) Uani 0.305(14) 1 d D U P L 2
F11' F 1.0160(7) 0.5465(15) 0.8095(5) 0.212(15) Uani 0.305(14) 1 d D U P L 2
F12' F 0.9839(8) 0.5138(13) 0.7477(6) 0.214(15) Uani 0.305(14) 1 d D U P L 2
F13' F 1.0557(7) 0.5494(11) 0.7426(8) 0.132(8) Uani 0.305(14) 1 d D U P L 2
F14' F 0.9959(8) 0.6106(9) 0.7528(11) 0.203(13) Uani 0.305(14) 1 d D U P L 2
B21 B 1.0158(7) 0.4662(7) 0.6146(5) 0.156(11) Uani 0.603(12) 1 d D U P M 1
F21 F 0.9779(7) 0.4452(11) 0.6364(7) 0.262(11) Uani 0.603(12) 1 d D U P M 1
F22 F 1.0289(4) 0.5166(6) 0.6356(3) 0.168(5) Uani 0.603(12) 1 d D U P M 1
F23 F 1.0487(5) 0.4241(6) 0.6175(6) 0.209(6) Uani 0.603(12) 1 d D U P M 1
F24 F 1.0084(4) 0.4760(5) 0.5689(3) 0.187(5) Uani 0.603(12) 1 d D U P M 1
B21' B 1.0095(6) 0.4330(9) 0.6202(6) 0.161(15) Uani 0.397(12) 1 d D U P M 2
F21' F 1.0364(5) 0.4100(6) 0.6546(5) 0.148(6) Uani 0.397(12) 1 d D U P M 2
F22' F 1.0089(5) 0.3926(8) 0.5850(4) 0.214(9) Uani 0.397(12) 1 d D U P M 2
F23' F 1.0282(8) 0.4853(11) 0.6059(9) 0.206(14) Uani 0.397(12) 1 d D U P M 2
F24' F 0.9655(6) 0.4434(10) 0.6351(5) 0.125(6) Uani 0.397(12) 1 d D U P M 2
B31 B 0.6990(8) 0.5166(8) 0.5153(8) 0.182(14) Uani 0.436(14) 1 d D U P N 1
F31 F 0.7451(8) 0.5253(11) 0.5196(9) 0.170(11) Uani 0.436(14) 1 d D U P N 1
F32 F 0.6880(12) 0.5153(11) 0.4697(9) 0.202(10) Uani 0.436(14) 1 d D U P N 1
F33 F 0.6886(8) 0.4632(8) 0.5345(6) 0.292(11) Uani 0.436(14) 1 d D U P N 1
F34 F 0.6781(9) 0.5606(10) 0.5396(10) 0.220(14) Uani 0.436(14) 1 d D U P N 1
B31' B 0.7045(7) 0.5397(8) 0.5102(6) 0.229(15) Uani 0.564(14) 1 d D U P N 2
F31' F 0.7406(8) 0.5012(10) 0.5175(8) 0.204(10) Uani 0.564(14) 1 d D U P N 2
F32' F 0.6741(10) 0.5146(12) 0.4789(7) 0.280(15) Uani 0.564(14) 1 d D U P N 2
F33' F 0.7223(6) 0.5950(6) 0.4989(5) 0.279(9) Uani 0.564(14) 1 d D U P N 2
F34' F 0.6799(6) 0.5481(8) 0.5520(5) 0.168(8) Uani 0.564(14) 1 d D U P N 2
B41 B 0.7813(7) 0.2528(14) 0.5544(7) 0.163(13) Uani 0.257(6) 1 d D U P O -1
F41 F 0.7476(12) 0.2930(14) 0.5667(11) 0.166(17) Uani 0.257(6) 1 d D U P O -1
F42 F 0.8190(6) 0.255(3) 0.5838(5) 0.152(9) Uani 0.257(6) 1 d D U P O -1
F43 F 0.7933(8) 0.2642(11) 0.5084(7) 0.211(12) Uani 0.257(6) 1 d D U P O -1
F44 F 0.7612(12) 0.1973(14) 0.5537(9) 0.106(11) Uani 0.257(6) 1 d D U P O -1
B41' B 0.7442(11) 0.2443(13) 0.5617(8) 0.27(2) Uani 0.243(6) 1 d D U P O -2
F41' F 0.7551(17) 0.3062(15) 0.5514(13) 0.25(3) Uani 0.243(6) 1 d D U P O -2
F42' F 0.7826(14) 0.2068(18) 0.5466(15) 0.32(3) Uani 0.243(6) 1 d D U P O -2
F43' F 0.7389(6) 0.2379(11) 0.6123(6) 0.160(10) Uani 0.243(6) 1 d D U P O -2
F44' F 0.7028(14) 0.2285(16) 0.5352(11) 0.36(3) Uani 0.243(6) 1 d D U P O -2
O1W O 0.8413(3) 0.6313(4) 0.9923(3) 0.284(4) Uani 1 1 d . . . . .
O2W O 0.9169(6) 0.250000 0.7164(9) 0.269(11) Uani 0.5 2 d S T P . .


_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 N102 1.962(6) . ?
Ni1 N202 2.023(5) . ?
Ni1 N101 2.061(6) . ?
Ni1 N201 2.081(5) . ?
Ni1 O201 2.088(4) . ?
Ni1 O101 2.094(5) . ?
Ni2 N105 1.932(7) . ?
Ni2 N302 1.977(6) . ?
Ni2 N301 2.084(7) . ?
Ni2 O301 2.087(5) . ?
Ni2 O102 2.091(4) . ?
Ni2 N106 2.098(6) . ?
O101 C107 1.215(8) . ?
O102 C113 1.253(8) . ?
O201 C207 1.249(7) . ?
O301 C307 1.238(8) . ?
N101 C101 1.326(8) . ?
N101 C105 1.377(8) . ?
N102 C106 1.283(7) . ?
N102 N103 1.361(7) . ?
N103 C107 1.406(8) . ?
N104 C113 1.349(8) . ?
N104 N105 1.355(7) . ?
N104 H10A 0.8800 . ?
N105 C114 1.270(8) . ?
N106 C115 1.302(8) . ?
N106 C119 1.342(8) . ?
N201 C205 1.357(8) . ?
N201 C201 1.358(8) . ?
N202 C206 1.292(7) . ?
N202 N203 1.348(6) . ?
N203 C207 1.394(7) . ?
N203 H20A 0.8800 . ?
N204 C210 1.401(6) . ?
N204 C210 1.401(6) 7_575 ?
N204 C226 1.507(10) . ?
N301 C301 1.320(10) . ?
N301 C305 1.353(10) . ?
N302 C306 1.248(8) . ?
N302 N303 1.315(8) . ?
N303 C307 1.339(8) . ?
N303 H30C 0.8800 . ?
N304 C310 1.342(8) 7_575 ?
N304 C310 1.342(8) . ?
N304 C326 1.457(13) . ?
C101 C102 1.392(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.361(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.342(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.458(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.458(10) . ?
C108 C112 1.312(10) . ?
C108 C109 1.521(10) . ?
C109 C110 1.456(10) . ?
C109 C120 1.698(14) . ?
C109 H109 1.0000 . ?
C110 C111 1.288(9) . ?
C110 C113 1.428(9) . ?
C111 N107 1.33(2) . ?
C111 N07A 1.52(3) . ?
C111 H11Y 0.9500 . ?
C111 H11Z 0.9500 . ?
C112 N07A 1.40(3) . ?
C112 N107 1.44(3) . ?
C112 H12Y 0.9500 . ?
C112 H12Z 0.9500 . ?
C114 C115 1.459(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.372(10) . ?
C116 C117 1.379(10) . ?
C116 H116 0.9500 . ?
C117 C118 1.357(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.393(9) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.343(13) . ?
C120 C125 1.363(12) . ?
C121 C122 1.461(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.326(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.266(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.382(12) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C201 C202 1.401(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.388(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.348(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.378(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.472(8) . ?
C206 H206 0.9500 . ?
C207 C208 1.441(8) . ?
C208 C210 1.280(8) . ?
C208 C209 1.537(7) . ?
C209 C220 1.586(14) . ?
C209 H209 1.0000 . ?
C210 H210 0.9500 . ?
C220 C225 1.344(15) . ?
C220 C221 1.377(13) . ?
C221 C222 1.385(13) . ?
C221 H221 0.9500 . ?
C222 C223 1.401(16) . ?
C222 H222 0.9500 . ?
C223 C224 1.336(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.364(14) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C230 1.419(19) . ?
C226 C30B 1.71(4) . ?
C226 H26C 0.9900 . ?
C226 H26D 0.9900 . ?
C301 C302 1.420(13) . ?
C301 H301 0.9500 . ?
C302 C303 1.301(15) . ?
C302 H302 0.9500 . ?
C303 C304 1.412(14) . ?
C303 H303 0.9500 . ?
C304 C305 1.423(11) . ?
C304 H304 0.9500 . ?
C305 C306 1.478(11) . ?
C306 H306 0.9500 . ?
C307 C308 1.468(10) . ?
C308 C310 1.331(10) . ?
C308 C309 1.542(9) . ?
C309 C320 1.607(17) . ?
C309 H309 1.0000 . ?
C310 H310 0.9500 . ?
C320 C321 1.368(14) . ?
C320 C325 1.377(15) . ?
C321 C322 1.387(15) . ?
C321 H321 0.9500 . ?
C322 C323 1.385(16) . ?
C322 H322 0.9500 . ?
C323 C324 1.359(16) . ?
C323 H323 0.9500 . ?
C324 C325 1.340(14) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C330 1.526(19) . ?
C326 H26E 0.9900 . ?
C326 H26F 0.9900 . ?
N107 C126 1.549(15) . ?
C126 C127 1.468(17) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C130 C129 1.377(19) . ?
C130 S101 1.675(19) . ?
C130 H130 0.9500 . ?
C129 C128 1.333(17) . ?
C129 H129 0.9500 . ?
C128 C127 1.416(19) . ?
C128 H128 0.9500 . ?
C127 S101 1.663(18) . ?
N07A C26A 1.565(17) . ?
C26A C27A 1.428(17) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.372(17) . ?
C27A S01A 1.580(17) . ?
C28A C29A 1.327(19) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(18) . ?
C29A H29A 0.9500 . ?
C30A S01A 1.638(18) . ?
C30A H30A 0.9500 . ?
C227 C228 1.400(18) . ?
C227 S201 1.631(18) . ?
C227 H227 0.9500 . ?
C228 C229 1.393(19) . ?
C228 H228 0.9500 . ?
C229 C230 1.394(19) . ?
C229 H229 0.9500 . ?
C230 S201 1.644(18) . ?
C27B C28B 1.42(2) . ?
C27B S01B 1.65(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.39(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.42(2) . ?
C29B H29B 0.9500 . ?
C30B S01B 1.63(2) . ?
C327 C328 1.419(17) . ?
C327 S301 1.669(15) . ?
C327 H327 0.9500 . ?
C328 C329 1.408(17) . ?
C328 H328 0.9500 . ?
C329 C330 1.418(17) . ?
C329 H329 0.9500 . ?
C330 S301 1.703(16) . ?
B11 F14 1.367(14) . ?
B11 F13 1.377(14) . ?
B11 F11 1.379(14) . ?
B11 F12 1.383(14) . ?
B11' F14' 1.362(18) . ?
B11' F13' 1.364(18) . ?
B11' F11' 1.364(18) . ?
B11' F12' 1.367(18) . ?
B21 F22 1.347(14) . ?
B21 F24 1.349(14) . ?
B21 F23 1.353(14) . ?
B21 F21 1.354(14) . ?
B21' F21' 1.364(16) . ?
B21' F22' 1.365(16) . ?
B21' F23' 1.368(16) . ?
B21' F24' 1.370(16) . ?
B31 F32 1.350(18) . ?
B31 F31 1.359(19) . ?
B31 F34 1.362(19) . ?
B31 F33 1.363(18) . ?
B31' F31' 1.381(16) . ?
B31' F32' 1.383(15) . ?
B31' F33' 1.395(15) . ?
B31' F34' 1.410(15) . ?
B41 F41 1.384(17) . ?
B41 F42 1.386(16) . ?
B41 F44 1.386(17) . ?
B41 F43 1.391(17) . ?
B41' F42' 1.47(2) . ?
B41' F41' 1.47(2) . ?
B41' F43' 1.47(2) . ?
B41' F44' 1.47(2) . ?

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
N102 Ni1 N202 174.3(2) . . ?
N102 Ni1 N101 79.2(3) . . ?
N202 Ni1 N101 103.3(3) . . ?
N102 Ni1 N201 106.4(3) . . ?
N202 Ni1 N201 78.3(3) . . ?
N101 Ni1 N201 99.4(2) . . ?
N102 Ni1 O201 98.19(19) . . ?
N202 Ni1 O201 76.8(2) . . ?
N101 Ni1 O201 89.53(17) . . ?
N201 Ni1 O201 154.9(2) . . ?
N102 Ni1 O101 76.9(2) . . ?
N202 Ni1 O101 100.5(2) . . ?
N101 Ni1 O101 156.1(3) . . ?
N201 Ni1 O101 88.0(2) . . ?
O201 Ni1 O101 93.23(17) . . ?
N105 Ni2 N302 175.0(3) . . ?
N105 Ni2 N301 99.9(3) . . ?
N302 Ni2 N301 78.2(3) . . ?
N105 Ni2 O301 105.0(2) . . ?
N302 Ni2 O301 76.6(3) . . ?
N301 Ni2 O301 154.7(3) . . ?
N105 Ni2 O102 75.9(2) . . ?
N302 Ni2 O102 99.3(2) . . ?
N301 Ni2 O102 88.70(19) . . ?
O301 Ni2 O102 93.02(17) . . ?
N105 Ni2 N106 78.0(3) . . ?
N302 Ni2 N106 106.9(3) . . ?
N301 Ni2 N106 101.5(2) . . ?
O301 Ni2 N106 88.2(2) . . ?
O102 Ni2 N106 153.3(3) . . ?
C107 O101 Ni1 111.5(5) . . ?
C113 O102 Ni2 113.7(5) . . ?
C207 O201 Ni1 114.0(4) . . ?
C307 O301 Ni2 113.0(5) . . ?
C101 N101 C105 117.4(7) . . ?
C101 N101 Ni1 129.3(6) . . ?
C105 N101 Ni1 113.1(6) . . ?
C106 N102 N103 122.8(7) . . ?
C106 N102 Ni1 118.1(6) . . ?
N103 N102 Ni1 119.1(4) . . ?
N102 N103 C107 108.1(6) . . ?
C113 N104 N105 112.8(7) . . ?
C113 N104 H10A 123.6 . . ?
N105 N104 H10A 123.6 . . ?
C114 N105 N104 122.4(7) . . ?
C114 N105 Ni2 119.3(5) . . ?
N104 N105 Ni2 118.3(5) . . ?
C115 N106 C119 118.7(7) . . ?
C115 N106 Ni2 113.0(6) . . ?
C119 N106 Ni2 127.8(7) . . ?
C205 N201 C201 119.9(6) . . ?
C205 N201 Ni1 114.2(5) . . ?
C201 N201 Ni1 125.8(6) . . ?
C206 N202 N203 126.8(6) . . ?
C206 N202 Ni1 117.4(5) . . ?
N203 N202 Ni1 115.7(4) . . ?
N202 N203 C207 113.5(5) . . ?
N202 N203 H20A 123.3 . . ?
C207 N203 H20A 123.3 . . ?
C210 N204 C210 120.0(8) . 7_575 ?
C210 N204 C226 120.0(4) . . ?
C210 N204 C226 120.0(4) 7_575 . ?
C301 N301 C305 117.3(9) . . ?
C301 N301 Ni2 129.8(8) . . ?
C305 N301 Ni2 112.5(7) . . ?
C306 N302 N303 125.1(8) . . ?
C306 N302 Ni2 119.8(7) . . ?
N303 N302 Ni2 115.1(5) . . ?
N302 N303 C307 116.4(7) . . ?
N302 N303 H30C 121.8 . . ?
C307 N303 H30C 121.8 . . ?
C310 N304 C310 122.5(11) 7_575 . ?
C310 N304 C326 118.7(5) 7_575 . ?
C310 N304 C326 118.7(5) . . ?
N101 C101 C102 123.2(8) . . ?
N101 C101 H101 118.4 . . ?
C102 C101 H101 118.4 . . ?
C103 C102 C101 117.4(8) . . ?
C103 C102 H102 121.3 . . ?
C101 C102 H102 121.3 . . ?
C102 C103 C104 120.4(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C105 C104 C103 119.8(8) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 N101 121.7(8) . . ?
C104 C105 C106 125.6(9) . . ?
N101 C105 C106 112.6(7) . . ?
N102 C106 C105 116.7(7) . . ?
N102 C106 H106 121.7 . . ?
C105 C106 H106 121.7 . . ?
O101 C107 N103 124.1(8) . . ?
O101 C107 C108 120.6(7) . . ?
N103 C107 C108 115.3(8) . . ?
C112 C108 C107 126.7(8) . . ?
C112 C108 C109 118.3(9) . . ?
C107 C108 C109 114.6(7) . . ?
C110 C109 C108 112.5(8) . . ?
C110 C109 C120 103.4(8) . . ?
C108 C109 C120 106.6(8) . . ?
C110 C109 H109 111.3 . . ?
C108 C109 H109 111.3 . . ?
C120 C109 H109 111.3 . . ?
C111 C110 C113 123.6(8) . . ?
C111 C110 C109 120.3(8) . . ?
C113 C110 C109 115.7(7) . . ?
C110 C111 N107 125.2(12) . . ?
C110 C111 N07A 125.1(11) . . ?
C110 C111 H11Y 117.4 . . ?
N107 C111 H11Y 117.4 . . ?
C110 C111 H11Z 117.4 . . ?
N07A C111 H11Z 117.4 . . ?
C108 C112 N07A 127.5(11) . . ?
C108 C112 N107 122.0(10) . . ?
C108 C112 H12Y 119.0 . . ?
N107 C112 H12Y 119.0 . . ?
C108 C112 H12Z 116.3 . . ?
N07A C112 H12Z 116.3 . . ?
O102 C113 N104 118.6(8) . . ?
O102 C113 C110 119.4(8) . . ?
N104 C113 C110 121.9(8) . . ?
N105 C114 C115 115.5(8) . . ?
N105 C114 H114 122.2 . . ?
C115 C114 H114 122.2 . . ?
N106 C115 C116 123.0(8) . . ?
N106 C115 C114 114.0(8) . . ?
C116 C115 C114 122.9(10) . . ?
C115 C116 C117 117.6(9) . . ?
C115 C116 H116 121.2 . . ?
C117 C116 H116 121.2 . . ?
C118 C117 C116 121.2(9) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 116.5(9) . . ?
C117 C118 H118 121.8 . . ?
C119 C118 H118 121.8 . . ?
N106 C119 C118 122.8(8) . . ?
N106 C119 H119 118.6 . . ?
C118 C119 H119 118.6 . . ?
C121 C120 C125 119.0(16) . . ?
C121 C120 C109 123.2(15) . . ?
C125 C120 C109 117.8(14) . . ?
C120 C121 C122 115.4(16) . . ?
C120 C121 H121 122.3 . . ?
C122 C121 H121 122.3 . . ?
C123 C122 C121 124.0(18) . . ?
C123 C122 H122 118.0 . . ?
C121 C122 H122 118.0 . . ?
C124 C123 C122 114.5(18) . . ?
C124 C123 H123 122.7 . . ?
C122 C123 H123 122.7 . . ?
C123 C124 C125 125.0(18) . . ?
C123 C124 H124 117.5 . . ?
C125 C124 H124 117.5 . . ?
C120 C125 C124 119.6(16) . . ?
C120 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
N201 C201 C202 118.7(8) . . ?
N201 C201 H201 120.6 . . ?
C202 C201 H201 120.6 . . ?
C203 C202 C201 120.9(9) . . ?
C203 C202 H202 119.6 . . ?
C201 C202 H202 119.6 . . ?
C204 C203 C202 118.7(9) . . ?
C204 C203 H203 120.6 . . ?
C202 C203 H203 120.6 . . ?
C203 C204 C205 120.2(8) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
N201 C205 C204 121.6(7) . . ?
N201 C205 C206 113.9(7) . . ?
C204 C205 C206 124.4(8) . . ?
N202 C206 C205 116.1(7) . . ?
N202 C206 H206 121.9 . . ?
C205 C206 H206 121.9 . . ?
O201 C207 N203 119.7(6) . . ?
O201 C207 C208 122.9(7) . . ?
N203 C207 C208 117.4(6) . . ?
C210 C208 C207 125.2(7) . . ?
C210 C208 C209 122.0(7) . . ?
C207 C208 C209 112.7(6) . . ?
C208 C209 C208 108.5(8) 7_575 . ?
C208 C209 C220 110.8(15) 7_575 . ?
C208 C209 C220 112.9(16) . . ?
C208 C209 H209 108.2 7_575 . ?
C208 C209 H209 108.2 . . ?
C220 C209 H209 108.2 . . ?
C208 C210 N204 121.4(7) . . ?
C208 C210 H210 119.3 . . ?
N204 C210 H210 119.3 . . ?
C225 C220 C221 122.9(13) . . ?
C225 C220 C209 119.4(13) . . ?
C221 C220 C209 117.5(13) . . ?
C220 C221 C222 117.8(14) . . ?
C220 C221 H221 121.1 . . ?
C222 C221 H221 121.1 . . ?
C221 C222 C223 119.8(16) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 H222 120.1 . . ?
C224 C223 C222 118.5(18) . . ?
C224 C223 H223 120.8 . . ?
C222 C223 H223 120.8 . . ?
C223 C224 C225 123.2(18) . . ?
C223 C224 H224 118.4 . . ?
C225 C224 H224 118.4 . . ?
C220 C225 C224 117.8(16) . . ?
C220 C225 H225 121.1 . . ?
C224 C225 H225 121.1 . . ?
C230 C226 N204 110.1(9) . . ?
N204 C226 C30B 105.9(13) . . ?
C230 C226 H26C 109.6 . . ?
N204 C226 H26C 109.6 . . ?
C230 C226 H26D 109.6 . . ?
N204 C226 H26D 109.6 . . ?
H26C C226 H26D 108.2 . . ?
N301 C301 C302 126.2(11) . . ?
N301 C301 H301 116.9 . . ?
C302 C301 H301 116.9 . . ?
C303 C302 C301 114.9(16) . . ?
C303 C302 H302 122.6 . . ?
C301 C302 H302 122.6 . . ?
C302 C303 C304 124.1(16) . . ?
C302 C303 H303 118.0 . . ?
C304 C303 H303 118.0 . . ?
C303 C304 C305 116.4(11) . . ?
C303 C304 H304 121.8 . . ?
C305 C304 H304 121.8 . . ?
N301 C305 C304 121.0(10) . . ?
N301 C305 C306 114.0(9) . . ?
C304 C305 C306 125.0(12) . . ?
N302 C306 C305 115.3(9) . . ?
N302 C306 H306 122.4 . . ?
C305 C306 H306 122.4 . . ?
O301 C307 N303 118.6(8) . . ?
O301 C307 C308 122.6(8) . . ?
N303 C307 C308 118.9(9) . . ?
C310 C308 C307 125.4(8) . . ?
C310 C308 C309 119.6(9) . . ?
C307 C308 C309 114.3(8) . . ?
C308 C309 C308 107.4(11) 7_575 . ?
C308 C309 C320 115.6(13) 7_575 . ?
C308 C309 C320 109.4(13) . . ?
C308 C309 H309 108.1 7_575 . ?
C308 C309 H309 108.1 . . ?
C320 C309 H309 108.1 . . ?
C308 C310 N304 121.3(9) . . ?
C308 C310 H310 119.3 . . ?
N304 C310 H310 119.3 . . ?
C321 C320 C325 118.7(17) . . ?
C321 C320 C309 119.6(17) . . ?
C325 C320 C309 121.3(16) . . ?
C320 C321 C322 118.0(18) . . ?
C320 C321 H321 121.0 . . ?
C322 C321 H321 121.0 . . ?
C323 C322 C321 122(2) . . ?
C323 C322 H322 118.9 . . ?
C321 C322 H322 118.9 . . ?
C324 C323 C322 118(2) . . ?
C324 C323 H323 121.0 . . ?
C322 C323 H323 121.0 . . ?
C325 C324 C323 120(2) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C320 122.9(19) . . ?
C324 C325 H325 118.6 . . ?
C320 C325 H325 118.6 . . ?
N304 C326 C330 109.4(9) . . ?
N304 C326 H26E 109.8 . . ?
C330 C326 H26E 109.8 . . ?
N304 C326 H26F 109.8 . . ?
C330 C326 H26F 109.8 . . ?
H26E C326 H26F 108.2 . . ?
C111 N107 C112 114.8(12) . . ?
C111 N107 C126 124(2) . . ?
C112 N107 C126 120.7(18) . . ?
C127 C126 N107 119.5(13) . . ?
C127 C126 H12A 107.4 . . ?
N107 C126 H12A 107.4 . . ?
C127 C126 H12B 107.4 . . ?
N107 C126 H12B 107.4 . . ?
H12A C126 H12B 107.0 . . ?
C129 C130 S101 115(2) . . ?
C129 C130 H130 122.3 . . ?
S101 C130 H130 122.3 . . ?
C128 C129 C130 110.3(19) . . ?
C128 C129 H129 124.8 . . ?
C130 C129 H129 124.8 . . ?
C129 C128 C127 111.8(17) . . ?
C129 C128 H128 124.1 . . ?
C127 C128 H128 124.1 . . ?
C128 C127 C126 119(3) . . ?
C128 C127 S101 113.0(18) . . ?
C126 C127 S101 128(2) . . ?
C127 S101 C130 89.1(17) . . ?
C112 N07A C111 106.1(14) . . ?
C112 N07A C26A 124(2) . . ?
C111 N07A C26A 130(2) . . ?
C27A C26A N07A 110.4(10) . . ?
C27A C26A H26A 109.6 . . ?
N07A C26A H26A 109.6 . . ?
C27A C26A H26B 109.6 . . ?
N07A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C28A C27A C26A 127(2) . . ?
C28A C27A S01A 113.4(17) . . ?
C26A C27A S01A 120(2) . . ?
C29A C28A C27A 110.7(16) . . ?
C29A C28A H28A 124.6 . . ?
C27A C28A H28A 124.6 . . ?
C28A C29A C30A 112.4(17) . . ?
C28A C29A H29A 123.8 . . ?
C30A C29A H29A 123.8 . . ?
C29A C30A S01A 109.9(17) . . ?
C29A C30A H30A 125.1 . . ?
S01A C30A H30A 125.1 . . ?
C27A S01A C30A 93.4(15) . . ?
C228 C227 S201 108.0(17) . . ?
C228 C227 H227 126.0 . . ?
S201 C227 H227 126.0 . . ?
C229 C228 C227 113.9(17) . . ?
C229 C228 H228 123.0 . . ?
C227 C228 H228 123.0 . . ?
C228 C229 C230 111.1(16) . . ?
C228 C229 H229 124.5 . . ?
C230 C229 H229 124.5 . . ?
C229 C230 C226 119(2) . . ?
C229 C230 S201 109.5(15) . . ?
C226 C230 S201 131(2) . . ?
C227 S201 C230 97.5(15) . . ?
C28B C27B S01B 106(2) . . ?
C28B C27B H27B 126.8 . . ?
S01B C27B H27B 126.8 . . ?
C29B C28B C27B 113.4(18) . . ?
C29B C28B H28B 123.3 . . ?
C27B C28B H28B 123.3 . . ?
C28B C29B C30B 113.2(17) . . ?
C28B C29B H29B 123.4 . . ?
C30B C29B H29B 123.4 . . ?
C29B C30B S01B 107(2) . . ?
C29B C30B C226 140(2) . . ?
S01B C30B C226 113(2) . . ?
C30B S01B C27B 100(2) . . ?
C328 C327 S301 102.7(13) . . ?
C328 C327 H327 128.7 . . ?
S301 C327 H327 128.7 . . ?
C329 C328 C327 115.9(14) . . ?
C329 C328 H328 122.0 . . ?
C327 C328 H328 122.0 . . ?
C328 C329 C330 116.0(15) . . ?
C328 C329 H329 122.0 . . ?
C330 C329 H329 122.0 . . ?
C329 C330 C326 126.8(16) . . ?
C329 C330 S301 101.7(14) . . ?
C326 C330 S301 131.4(16) . . ?
C327 S301 C330 103.6(11) . . ?
F14 B11 F13 111.2(14) . . ?
F14 B11 F11 109.9(14) . . ?
F13 B11 F11 112.2(13) . . ?
F14 B11 F12 109.3(13) . . ?
F13 B11 F12 104.5(12) . . ?
F11 B11 F12 109.5(14) . . ?
F14' B11' F13' 110.8(17) . . ?
F14' B11' F11' 112.0(19) . . ?
F13' B11' F11' 110.7(17) . . ?
F14' B11' F12' 109.4(18) . . ?
F13' B11' F12' 110.5(17) . . ?
F11' B11' F12' 103.2(15) . . ?
F22 B21 F24 110.0(12) . . ?
F22 B21 F23 111.8(13) . . ?
F24 B21 F23 106.8(13) . . ?
F22 B21 F21 108.7(14) . . ?
F24 B21 F21 112.1(15) . . ?
F23 B21 F21 107.4(15) . . ?
F21' B21' F22' 106.8(14) . . ?
F21' B21' F23' 108.6(15) . . ?
F22' B21' F23' 111.4(18) . . ?
F21' B21' F24' 112.0(14) . . ?
F22' B21' F24' 109.6(15) . . ?
F23' B21' F24' 108.4(16) . . ?
F32 B31 F31 108.9(18) . . ?
F32 B31 F34 113.9(18) . . ?
F31 B31 F34 106.8(16) . . ?
F32 B31 F33 108.7(17) . . ?
F31 B31 F33 108.2(17) . . ?
F34 B31 F33 110.2(17) . . ?
F31' B31' F32' 108.8(15) . . ?
F31' B31' F33' 108.8(15) . . ?
F32' B31' F33' 117.1(18) . . ?
F31' B31' F34' 110.0(15) . . ?
F32' B31' F34' 106.7(14) . . ?
F33' B31' F34' 105.4(13) . . ?
F41 B41 F42 112.2(19) . . ?
F41 B41 F44 107.6(17) . . ?
F42 B41 F44 112(2) . . ?
F41 B41 F43 107.3(17) . . ?
F42 B41 F43 112.0(17) . . ?
F44 B41 F43 105.1(18) . . ?
F42' B41' F41' 109.3(18) . . ?
F42' B41' F43' 108.3(18) . . ?
F41' B41' F43' 108.4(18) . . ?
F42' B41' F44' 109.1(19) . . ?
F41' B41' F44' 107.9(18) . . ?
F43' B41' F44' 113.8(18) . . ?

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
C106 N102 N103 C107 -175.6(6) . . . . ?
Ni1 N102 N103 C107 3.0(6) . . . . ?
C113 N104 N105 C114 176.1(7) . . . . ?
C113 N104 N105 Ni2 -7.3(8) . . . . ?
C206 N202 N203 C207 -179.6(6) . . . . ?
Ni1 N202 N203 C207 4.0(6) . . . . ?
C306 N302 N303 C307 177.5(7) . . . . ?
Ni2 N302 N303 C307 -0.2(8) . . . . ?
C105 N101 C101 C102 -2.4(10) . . . . ?
Ni1 N101 C101 C102 -176.6(5) . . . . ?
N101 C101 C102 C103 1.1(11) . . . . ?
C101 C102 C103 C104 0.3(11) . . . . ?
C102 C103 C104 C105 -0.3(12) . . . . ?
C103 C104 C105 N101 -1.0(11) . . . . ?
C103 C104 C105 C106 -177.5(7) . . . . ?
C101 N101 C105 C104 2.4(10) . . . . ?
Ni1 N101 C105 C104 177.5(5) . . . . ?
C101 N101 C105 C106 179.3(6) . . . . ?
Ni1 N101 C105 C106 -5.6(7) . . . . ?
N103 N102 C106 C105 -178.0(5) . . . . ?
Ni1 N102 C106 C105 3.4(7) . . . . ?
C104 C105 C106 N102 178.4(6) . . . . ?
N101 C105 C106 N102 1.7(8) . . . . ?
Ni1 O101 C107 N103 -5.3(9) . . . . ?
Ni1 O101 C107 C108 173.5(5) . . . . ?
N102 N103 C107 O101 1.9(9) . . . . ?
N102 N103 C107 C108 -177.0(6) . . . . ?
O101 C107 C108 C112 -172.7(9) . . . . ?
N103 C107 C108 C112 6.2(12) . . . . ?
O101 C107 C108 C109 -0.2(11) . . . . ?
N103 C107 C108 C109 178.7(7) . . . . ?
C112 C108 C109 C110 -17.9(13) . . . . ?
C107 C108 C109 C110 168.9(7) . . . . ?
C112 C108 C109 C120 94.7(11) . . . . ?
C107 C108 C109 C120 -78.5(10) . . . . ?
C108 C109 C110 C111 18.7(13) . . . . ?
C120 C109 C110 C111 -95.9(10) . . . . ?
C108 C109 C110 C113 -168.2(7) . . . . ?
C120 C109 C110 C113 77.2(10) . . . . ?
C113 C110 C111 N107 164.0(9) . . . . ?
C109 C110 C111 N107 -23.5(15) . . . . ?
C113 C110 C111 N07A -166.8(10) . . . . ?
C109 C110 C111 N07A 5.7(16) . . . . ?
C107 C108 C112 N07A 163.1(11) . . . . ?
C109 C108 C112 N07A -9.2(17) . . . . ?
C107 C108 C112 N107 -167.0(9) . . . . ?
C109 C108 C112 N107 20.7(14) . . . . ?
Ni2 O102 C113 N104 5.3(9) . . . . ?
Ni2 O102 C113 C110 -178.8(5) . . . . ?
N105 N104 C113 O102 0.8(10) . . . . ?
N105 N104 C113 C110 -174.9(6) . . . . ?
C111 C110 C113 O102 -175.3(8) . . . . ?
C109 C110 C113 O102 11.8(11) . . . . ?
C111 C110 C113 N104 0.4(13) . . . . ?
C109 C110 C113 N104 -172.5(8) . . . . ?
N104 N105 C114 C115 -179.1(6) . . . . ?
Ni2 N105 C114 C115 4.4(10) . . . . ?
C119 N106 C115 C116 -0.6(12) . . . . ?
Ni2 N106 C115 C116 -173.0(6) . . . . ?
C119 N106 C115 C114 176.5(6) . . . . ?
Ni2 N106 C115 C114 4.2(8) . . . . ?
N105 C114 C115 N106 -5.6(11) . . . . ?
N105 C114 C115 C116 171.5(8) . . . . ?
N106 C115 C116 C117 4.1(13) . . . . ?
C114 C115 C116 C117 -172.7(8) . . . . ?
C115 C116 C117 C118 -4.9(14) . . . . ?
C116 C117 C118 C119 2.2(13) . . . . ?
C115 N106 C119 C118 -2.3(11) . . . . ?
Ni2 N106 C119 C118 168.8(5) . . . . ?
C117 C118 C119 N106 1.5(12) . . . . ?
C110 C109 C120 C121 60.4(15) . . . . ?
C108 C109 C120 C121 -58.4(16) . . . . ?
C110 C109 C120 C125 -122.6(11) . . . . ?
C108 C109 C120 C125 118.6(11) . . . . ?
C125 C120 C121 C122 1(2) . . . . ?
C109 C120 C121 C122 178.5(12) . . . . ?
C120 C121 C122 C123 10(3) . . . . ?
C121 C122 C123 C124 -18(3) . . . . ?
C122 C123 C124 C125 17(3) . . . . ?
C121 C120 C125 C124 -3(2) . . . . ?
C109 C120 C125 C124 179.6(10) . . . . ?
C123 C124 C125 C120 -7(2) . . . . ?
C205 N201 C201 C202 0.2(11) . . . . ?
Ni1 N201 C201 C202 -174.7(6) . . . . ?
N201 C201 C202 C203 -0.1(15) . . . . ?
C201 C202 C203 C204 -0.2(17) . . . . ?
C202 C203 C204 C205 0.4(17) . . . . ?
C201 N201 C205 C204 0.0(11) . . . . ?
Ni1 N201 C205 C204 175.5(6) . . . . ?
C201 N201 C205 C206 -176.9(6) . . . . ?
Ni1 N201 C205 C206 -1.5(8) . . . . ?
C203 C204 C205 N201 -0.3(14) . . . . ?
C203 C204 C205 C206 176.4(9) . . . . ?
N203 N202 C206 C205 -179.2(5) . . . . ?
Ni1 N202 C206 C205 -2.8(8) . . . . ?
N201 C205 C206 N202 2.9(9) . . . . ?
C204 C205 C206 N202 -174.0(7) . . . . ?
Ni1 O201 C207 N203 -5.5(7) . . . . ?
Ni1 O201 C207 C208 175.2(5) . . . . ?
N202 N203 C207 O201 1.2(8) . . . . ?
N202 N203 C207 C208 -179.5(5) . . . . ?
O201 C207 C208 C210 170.2(7) . . . . ?
N203 C207 C208 C210 -9.2(10) . . . . ?
O201 C207 C208 C209 -13.9(10) . . . . ?
N203 C207 C208 C209 166.7(6) . . . . ?
C210 C208 C209 C208 -22.9(13) . . . 7_575 ?
C207 C208 C209 C208 161.1(5) . . . 7_575 ?
C210 C208 C209 C220 100.3(12) . . . . ?
C207 C208 C209 C220 -75.7(13) . . . . ?
C207 C208 C210 N204 -174.1(7) . . . . ?
C209 C208 C210 N204 10.4(12) . . . . ?
C210 N204 C210 C208 5.5(13) 7_575 . . . ?
C226 N204 C210 C208 -172.4(8) . . . . ?
C208 C209 C220 C225 46(3) 7_575 . . . ?
C208 C209 C220 C225 -76(3) . . . . ?
C208 C209 C220 C221 -130(2) 7_575 . . . ?
C208 C209 C220 C221 108(2) . . . . ?
C225 C220 C221 C222 0.6(14) . . . . ?
C209 C220 C221 C222 176(3) . . . . ?
C220 C221 C222 C223 1.2(14) . . . . ?
C221 C222 C223 C224 -3(3) . . . . ?
C222 C223 C224 C225 3(4) . . . . ?
C221 C220 C225 C224 0(3) . . . . ?
C209 C220 C225 C224 -176(3) . . . . ?
C223 C224 C225 C220 -2(4) . . . . ?
C210 N204 C226 C230 92.8(14) . . . . ?
C210 N204 C226 C230 -85.1(13) 7_575 . . . ?
C210 N204 C226 C30B 83.9(12) . . . . ?
C210 N204 C226 C30B -94.0(12) 7_575 . . . ?
C305 N301 C301 C302 2.2(13) . . . . ?
Ni2 N301 C301 C302 174.7(7) . . . . ?
N301 C301 C302 C303 0.3(19) . . . . ?
C301 C302 C303 C304 -3(2) . . . . ?
C302 C303 C304 C305 3(2) . . . . ?
C301 N301 C305 C304 -2.4(11) . . . . ?
Ni2 N301 C305 C304 -176.1(5) . . . . ?
C301 N301 C305 C306 178.6(6) . . . . ?
Ni2 N301 C305 C306 4.9(8) . . . . ?
C303 C304 C305 N301 0.2(13) . . . . ?
C303 C304 C305 C306 179.1(9) . . . . ?
N303 N302 C306 C305 -178.3(7) . . . . ?
Ni2 N302 C306 C305 -0.7(10) . . . . ?
N301 C305 C306 N302 -2.9(11) . . . . ?
C304 C305 C306 N302 178.1(7) . . . . ?
Ni2 O301 C307 N303 7.2(9) . . . . ?
Ni2 O301 C307 C308 -173.1(5) . . . . ?
N302 N303 C307 O301 -5.0(10) . . . . ?
N302 N303 C307 C308 175.3(6) . . . . ?
O301 C307 C308 C310 176.0(8) . . . . ?
N303 C307 C308 C310 -4.4(12) . . . . ?
O301 C307 C308 C309 5.9(11) . . . . ?
N303 C307 C308 C309 -174.4(8) . . . . ?
C310 C308 C309 C308 29.7(14) . . . 7_575 ?
C307 C308 C309 C308 -159.7(6) . . . 7_575 ?
C310 C308 C309 C320 -96.5(12) . . . . ?
C307 C308 C309 C320 74.2(13) . . . . ?
C307 C308 C310 N304 177.5(8) . . . . ?
C309 C308 C310 N304 -13.0(14) . . . . ?
C310 N304 C310 C308 -8.5(18) 7_575 . . . ?
C326 N304 C310 C308 170.8(10) . . . . ?
C308 C309 C320 C321 -38(2) 7_575 . . . ?
C308 C309 C320 C321 82.9(18) . . . . ?
C308 C309 C320 C325 134(2) 7_575 . . . ?
C308 C309 C320 C325 -105(2) . . . . ?
C325 C320 C321 C322 0.9(13) . . . . ?
C309 C320 C321 C322 173(3) . . . . ?
C320 C321 C322 C323 -0.7(14) . . . . ?
C321 C322 C323 C324 3(3) . . . . ?
C322 C323 C324 C325 -5(4) . . . . ?
C323 C324 C325 C320 5(3) . . . . ?
C321 C320 C325 C324 -3(3) . . . . ?
C309 C320 C325 C324 -175(2) . . . . ?
C310 N304 C326 C330 75.8(14) 7_575 . . . ?
C310 N304 C326 C330 -103.6(12) . . . . ?
C110 C111 N107 C112 23.4(14) . . . . ?
C110 C111 N107 C126 -157.0(12) . . . . ?
C108 C112 N107 C111 -22.1(13) . . . . ?
C108 C112 N107 C126 158.3(11) . . . . ?
C111 N107 C126 C127 84.9(15) . . . . ?
C112 N107 C126 C127 -95.5(15) . . . . ?
S101 C130 C129 C128 2(3) . . . . ?
C130 C129 C128 C127 -6(3) . . . . ?
C129 C128 C127 C126 -176.1(16) . . . . ?
C129 C128 C127 S101 7(2) . . . . ?
N107 C126 C127 C128 39.4(19) . . . . ?
N107 C126 C127 S101 -143.9(16) . . . . ?
C128 C127 S101 C130 -4.4(14) . . . . ?
C126 C127 S101 C130 178.8(9) . . . . ?
C129 C130 S101 C127 1(2) . . . . ?
C108 C112 N07A C111 30.7(14) . . . . ?
C108 C112 N07A C26A -149.6(13) . . . . ?
C110 C111 N07A C112 -29.2(13) . . . . ?
C110 C111 N07A C26A 151.1(13) . . . . ?
C112 N07A C26A C27A 102.2(19) . . . . ?
C111 N07A C26A C27A -78.2(19) . . . . ?
N07A C26A C27A C28A 95(2) . . . . ?
N07A C26A C27A S01A -86.0(18) . . . . ?
C26A C27A C28A C29A -177.1(12) . . . . ?
S01A C27A C28A C29A 4.3(19) . . . . ?
C27A C28A C29A C30A -4(3) . . . . ?
C28A C29A C30A S01A 2(2) . . . . ?
C28A C27A S01A C30A -2.8(13) . . . . ?
C26A C27A S01A C30A 178.5(8) . . . . ?
C29A C30A S01A C27A 0.6(16) . . . . ?
S201 C227 C228 C229 -0.6(11) . . . . ?
C227 C228 C229 C230 -0.5(15) . . . . ?
C228 C229 C230 C226 178.1(9) . . . . ?
C228 C229 C230 S201 1.4(13) . . . . ?
N204 C226 C230 C229 -107.2(11) . . . . ?
N204 C226 C230 S201 68.8(12) . . . . ?
C228 C227 S201 C230 1.2(7) . . . . ?
C229 C230 S201 C227 -1.5(9) . . . . ?
C226 C230 S201 C227 -177.8(9) . . . . ?
S01B C27B C28B C29B 0.3(14) . . . . ?
C27B C28B C29B C30B -0.4(19) . . . . ?
C28B C29B C30B S01B 0.2(17) . . . . ?
C28B C29B C30B C226 -179.7(15) . . . . ?
N204 C226 C30B C29B 5(3) . . . . ?
N204 C226 C30B S01B -174.7(17) . . . . ?
C29B C30B S01B C27B 0.0(11) . . . . ?
C226 C30B S01B C27B 180.0(7) . . . . ?
C28B C27B S01B C30B -0.2(9) . . . . ?
S301 C327 C328 C329 -0.5(10) . . . . ?
C327 C328 C329 C330 -0.2(15) . . . . ?
C328 C329 C330 C326 178.7(9) . . . . ?
C328 C329 C330 S301 0.7(12) . . . . ?
N304 C326 C330 C329 -97.1(12) . . . . ?
N304 C326 C330 S301 80.2(11) . . . . ?
C328 C327 S301 C330 0.9(6) . . . . ?
C329 C330 S301 C327 -1.0(8) . . . . ?
C326 C330 S301 C327 -178.8(8) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.055




