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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1430596'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H20 F40 N8 Ni O3, 4(C3 H7 N O)'
_chemical_formula_sum            'C101 H48 F40 N12 Ni O7'
_chemical_formula_weight         2360.22

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   27.571(3)
_cell_length_b                   19.7599(18)
_cell_length_c                   19.1951(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10457.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    7114
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      20.49

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             4728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.317
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71075
_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            72138
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         26.933
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             20015
_reflns_number_gt                12141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     0.763
_reflns_Friedel_fraction_full    0.790

_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20015
_refine_ls_number_parameters     1459
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.007
_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 0.12022(2) 0.68302(3) 0.19018(4) 0.02657(16) Uani 1 1 d . . . . .
F1 F 0.22458(15) 0.61782(18) -0.0205(2) 0.0638(11) Uani 1 1 d . . . . .
F2 F 0.27472(19) 0.6351(2) -0.1397(2) 0.0871(16) Uani 1 1 d . . . . .
F3 F 0.29829(17) 0.7614(2) -0.1820(2) 0.0840(14) Uani 1 1 d . . . . .
F4 F 0.26939(16) 0.8701(2) -0.1083(2) 0.0711(13) Uani 1 1 d . . . . .
F5 F 0.21610(14) 0.85451(17) 0.0077(2) 0.0563(10) Uani 1 1 d . . . . .
F6 F 0.24354(14) 0.75643(19) 0.3815(2) 0.0623(12) Uani 1 1 d . . . . .
F7 F 0.28912(16) 0.8379(2) 0.4703(3) 0.0803(14) Uani 1 1 d . . . . .
F8 F 0.25957(17) 0.9675(2) 0.4870(3) 0.0939(17) Uani 1 1 d . . . . .
F9 F 0.1826(2) 1.0139(2) 0.4133(4) 0.124(2) Uani 1 1 d . . . . .
F10 F 0.13767(16) 0.9340(2) 0.3218(3) 0.0872(16) Uani 1 1 d . . . . .
F11 F -0.02525(12) 0.85464(17) 0.1984(2) 0.0578(10) Uani 1 1 d . . . . .
F12 F -0.11520(14) 0.89920(19) 0.2277(2) 0.0683(12) Uani 1 1 d . . . . .
F13 F -0.18188(13) 0.8137(2) 0.2821(2) 0.0681(12) Uani 1 1 d . . . . .
F14 F -0.16029(12) 0.6809(2) 0.2991(2) 0.0573(11) Uani 1 1 d . . . . .
F15 F -0.07178(12) 0.63530(17) 0.2667(2) 0.0476(9) Uani 1 1 d . . . . .
F16 F 0.14451(14) 0.5334(2) -0.0278(2) 0.0580(11) Uani 1 1 d . . . . .
F17 F 0.13732(18) 0.4263(2) -0.1127(2) 0.0808(14) Uani 1 1 d . . . . .
F18 F 0.07708(17) 0.32190(19) -0.0781(2) 0.0726(13) Uani 1 1 d . . . . .
F19 F 0.02376(18) 0.3275(2) 0.0406(3) 0.0853(15) Uani 1 1 d . . . . .
F20 F 0.03103(15) 0.4363(2) 0.1245(2) 0.0645(12) Uani 1 1 d . . . . .
F21 F 0.07832(14) 0.58127(18) 0.5023(2) 0.0559(10) Uani 1 1 d . . . . .
F22 F 0.07495(14) 0.58871(18) 0.6415(2) 0.0583(11) Uani 1 1 d . . . . .
F23 F 0.11721(15) 0.4924(2) 0.7206(2) 0.0615(11) Uani 1 1 d . . . . .
F24 F 0.16504(16) 0.3886(2) 0.6589(2) 0.0698(12) Uani 1 1 d . . . . .
F25 F 0.17059(14) 0.38093(18) 0.52034(19) 0.0541(10) Uani 1 1 d . . . . .
F26 F -0.01385(14) 0.3357(2) 0.2233(3) 0.0753(13) Uani 1 1 d . . . . .
F27 F -0.08341(16) 0.2437(3) 0.1976(4) 0.126(2) Uani 1 1 d . . . . .
F28 F -0.0642(2) 0.1106(3) 0.2127(4) 0.159(3) Uani 1 1 d . . . . .
F29 F 0.0276(3) 0.0695(3) 0.2488(5) 0.163(3) Uani 1 1 d . . . . .
F30 F 0.0975(2) 0.1623(2) 0.2684(3) 0.0945(17) Uani 1 1 d . . . . .
F31 F 0.31124(14) 0.4190(2) 0.0884(2) 0.0609(11) Uani 1 1 d . . . . .
F32 F 0.38050(18) 0.3601(3) 0.0135(3) 0.0997(17) Uani 1 1 d . . . . .
F33 F 0.39010(18) 0.2233(3) 0.0118(3) 0.110(2) Uani 1 1 d . . . . .
F34 F 0.32773(16) 0.1462(2) 0.0876(3) 0.0855(15) Uani 1 1 d . . . . .
F35 F 0.25860(14) 0.20357(19) 0.1635(2) 0.0619(12) Uani 1 1 d . . . . .
F36 F 0.42590(16) 0.5317(2) 0.3467(3) 0.0815(14) Uani 1 1 d . . . . .
F37 F 0.43320(18) 0.6535(3) 0.4053(3) 0.0956(17) Uani 1 1 d . . . . .
F38 F 0.3587(2) 0.7048(2) 0.4801(3) 0.0906(15) Uani 1 1 d . . . . .
F39 F 0.27861(16) 0.6306(2) 0.5003(3) 0.0809(14) Uani 1 1 d . . . . .
F40 F 0.27058(14) 0.5067(2) 0.4428(2) 0.0684(12) Uani 1 1 d . . . . .
O1 O 0.14807(15) 0.6948(2) 0.0508(2) 0.0432(11) Uani 1 1 d . . . . .
O2 O 0.3695(2) 0.4010(3) 0.3681(3) 0.084(2) Uani 1 1 d . . . . .
O3 O 0.23548(13) 0.62204(17) 0.2161(2) 0.0313(9) Uani 1 1 d . . . . .
O4 O 0.3248(2) 0.2581(2) 0.2877(3) 0.0662(15) Uani 1 1 d . . . . .
O5 O -0.0027(2) 0.4935(3) 0.4444(3) 0.0836(18) Uani 1 1 d . . . . .
O6 O 0.4917(4) 0.3235(5) 0.4047(6) 0.166(4) Uani 1 1 d . . . . .
O7 O 0.3721(5) 0.7417(7) 0.0913(6) 0.197(6) Uani 1 1 d . . . . .
N1 N 0.17406(14) 0.7403(2) 0.1850(3) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.09035(16) 0.7465(2) 0.2468(3) 0.0300(11) Uani 1 1 d . . . . .
N3 N 0.06218(15) 0.6422(2) 0.1646(2) 0.0300(11) Uani 1 1 d . . . . .
N4 N 0.15471(14) 0.6019(2) 0.1734(2) 0.0269(11) Uani 1 1 d . . . . .
N5 N 0.15331(16) 0.5213(2) 0.3174(3) 0.0296(11) Uani 1 1 d . . . . .
H5N H 0.1411 0.4895 0.2914 0.036 Uiso 1 1 calc R U . . .
N6 N 0.11071(17) 0.3972(2) 0.3290(3) 0.0324(11) Uani 1 1 d . . . . .
N7 N 0.16023(16) 0.3468(2) 0.2143(2) 0.0317(11) Uani 1 1 d . . . . .
H7N H 0.1634 0.3800 0.2437 0.038 Uiso 1 1 calc R U . . .
N8 N 0.29786(17) 0.3898(2) 0.2610(3) 0.0359(12) Uani 1 1 d . . . . .
H8N H 0.3144 0.3523 0.2639 0.043 Uiso 1 1 calc R U . . .
N9 N 0.3740(2) 0.1851(3) 0.3442(4) 0.0600(17) Uani 1 1 d . . . . .
N10 N 0.0152(2) 0.5263(3) 0.3348(3) 0.0509(15) Uani 1 1 d . . . . .
N11 N 0.4503(4) 0.3332(6) 0.5089(7) 0.121(3) Uani 1 1 d . . . . .
N12 N 0.3826(3) 0.6664(6) 0.0047(6) 0.117(3) Uani 1 1 d D . . . .
C1 C 0.1871(2) 0.7233(3) 0.0608(3) 0.0340(14) Uani 1 1 d . . . . .
C2 C 0.2029(2) 0.7468(3) 0.1284(3) 0.0322(14) Uani 1 1 d . . . . .
C3 C 0.2429(2) 0.7880(3) 0.1450(3) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.2689 0.7990 0.1154 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2368(2) 0.8090(3) 0.2124(3) 0.0374(15) Uani 1 1 d . . . . .
H4 H 0.2576 0.8375 0.2378 0.045 Uiso 1 1 calc R U . . .
C5 C 0.19267(19) 0.7792(3) 0.2367(3) 0.0290(14) Uani 1 1 d . . . . .
C6 C 0.1642(2) 0.7964(3) 0.2952(3) 0.0316(14) Uani 1 1 d . . . . .
C7 C 0.1154(2) 0.7824(3) 0.2990(3) 0.0328(14) Uani 1 1 d . . . . .
C8 C 0.0803(2) 0.8077(3) 0.3475(4) 0.0458(17) Uani 1 1 d . . . . .
H8 H 0.0871 0.8330 0.3878 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0363(2) 0.7891(3) 0.3255(4) 0.0442(17) Uani 1 1 d . . . . .
H9 H 0.0067 0.7987 0.3476 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0426(2) 0.7517(3) 0.2618(3) 0.0323(14) Uani 1 1 d . . . . .
C11 C 0.00566(19) 0.7204(3) 0.2204(3) 0.0297(13) Uani 1 1 d . . . . .
C12 C 0.01641(18) 0.6712(3) 0.1723(3) 0.0285(14) Uani 1 1 d . . . . .
C13 C -0.0164(2) 0.6383(3) 0.1237(3) 0.0349(14) Uani 1 1 d . . . . .
H13 H -0.0495 0.6481 0.1181 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0088(2) 0.5915(3) 0.0884(3) 0.0373(15) Uani 1 1 d . . . . .
H14 H -0.0032 0.5636 0.0527 0.045 Uiso 1 1 calc R U . . .
C15 C 0.05815(19) 0.5918(3) 0.1153(3) 0.0286(13) Uani 1 1 d . . . . .
C16 C 0.09513(19) 0.5470(3) 0.1000(3) 0.0279(13) Uani 1 1 d . . . . .
C17 C 0.14024(19) 0.5491(3) 0.1365(3) 0.0271(13) Uani 1 1 d . . . . .
C18 C 0.17228(19) 0.4915(3) 0.1445(3) 0.0304(13) Uani 1 1 d . . . . .
H18 H 0.1698 0.4504 0.1199 0.036 Uiso 1 1 calc R U . . .
C19 C 0.20564(17) 0.5060(2) 0.1921(3) 0.0292(12) Uani 1 1 d . . . . .
C20 C 0.19535(19) 0.5779(3) 0.2189(3) 0.0279(13) Uani 1 1 d . . . . .
C21 C 0.17932(19) 0.5752(3) 0.2933(3) 0.0293(13) Uani 1 1 d . . . . .
C22 C 0.1902(2) 0.6159(3) 0.3500(3) 0.0371(15) Uani 1 1 d . . . . .
H22 H 0.2070 0.6572 0.3487 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1715(2) 0.5843(3) 0.4092(3) 0.0353(14) Uani 1 1 d . . . . .
H23 H 0.1737 0.6007 0.4551 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1491(2) 0.5243(3) 0.3886(3) 0.0319(14) Uani 1 1 d . . . . .
C25 C 0.1253(2) 0.4720(3) 0.4270(3) 0.0287(13) Uani 1 1 d . . . . .
C26 C 0.1060(2) 0.4145(3) 0.3983(3) 0.0304(14) Uani 1 1 d . . . . .
C27 C 0.0741(2) 0.3658(3) 0.4323(3) 0.0378(15) Uani 1 1 d . . . . .
H27 H 0.0653 0.3650 0.4796 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0599(2) 0.3226(3) 0.3830(4) 0.0382(15) Uani 1 1 d . . . . .
H28 H 0.0380 0.2865 0.3888 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0840(2) 0.3414(3) 0.3194(3) 0.0337(14) Uani 1 1 d . . . . .
C30 C 0.0832(2) 0.3035(3) 0.2550(3) 0.0323(14) Uani 1 1 d . . . . .
C31 C 0.1192(2) 0.3074(3) 0.2075(3) 0.0286(14) Uani 1 1 d . . . . .
C32 C 0.1273(2) 0.2670(3) 0.1449(3) 0.0376(15) Uani 1 1 d . . . . .
H32 H 0.1045 0.2383 0.1237 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1725(2) 0.2776(3) 0.1228(3) 0.0365(14) Uani 1 1 d . . . . .
H33 H 0.1868 0.2566 0.0839 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1960(2) 0.3262(3) 0.1674(3) 0.0341(14) Uani 1 1 d . . . . .
C35 C 0.24273(19) 0.3474(3) 0.1694(3) 0.0313(14) Uani 1 1 d . . . . .
C36 C 0.2588(2) 0.4005(3) 0.2179(3) 0.0317(14) Uani 1 1 d . . . . .
C37 C 0.2437(2) 0.4685(3) 0.2274(3) 0.0330(14) Uani 1 1 d . . . . .
C38 C 0.2747(2) 0.4959(3) 0.2792(3) 0.0327(14) Uani 1 1 d . . . . .
H38 H 0.2735 0.5401 0.2971 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3066(2) 0.4465(3) 0.2984(3) 0.0382(16) Uani 1 1 d . . . . .
C40 C 0.3435(3) 0.4484(3) 0.3529(4) 0.0513(18) Uani 1 1 d . . . . .
C41 C 0.2194(2) 0.7354(3) -0.0022(3) 0.0365(15) Uani 1 1 d . . . . .
C42 C 0.2349(2) 0.6821(3) -0.0414(3) 0.0432(16) Uani 1 1 d . . . . .
C43 C 0.2604(3) 0.6898(4) -0.1016(4) 0.0511(18) Uani 1 1 d . . . . .
C44 C 0.2727(3) 0.7532(4) -0.1228(4) 0.059(2) Uani 1 1 d . . . . .
C45 C 0.2589(3) 0.8081(4) -0.0849(4) 0.0518(18) Uani 1 1 d . . . . .
C46 C 0.2314(2) 0.7991(3) -0.0271(4) 0.0416(16) Uani 1 1 d . . . . .
C47 C 0.1881(2) 0.8409(3) 0.3482(3) 0.0384(15) Uani 1 1 d . . . . .
C48 C 0.2273(2) 0.8201(3) 0.3886(4) 0.0406(16) Uani 1 1 d . . . . .
C49 C 0.2521(3) 0.8611(4) 0.4335(4) 0.0538(19) Uani 1 1 d . . . . .
C50 C 0.2371(3) 0.9259(4) 0.4425(4) 0.069(2) Uani 1 1 d . . . . .
C51 C 0.1984(3) 0.9505(4) 0.4042(5) 0.070(2) Uani 1 1 d . . . . .
C52 C 0.1743(3) 0.9080(4) 0.3587(4) 0.059(2) Uani 1 1 d . . . . .
C53 C -0.0444(2) 0.7437(3) 0.2320(3) 0.0354(15) Uani 1 1 d . . . . .
C54 C -0.0574(2) 0.8105(3) 0.2225(3) 0.0400(15) Uani 1 1 d . . . . .
C55 C -0.1041(2) 0.8342(3) 0.2384(4) 0.0439(17) Uani 1 1 d . . . . .
C56 C -0.1378(2) 0.7909(4) 0.2647(4) 0.0446(17) Uani 1 1 d . . . . .
C57 C -0.1264(2) 0.7242(3) 0.2742(4) 0.0411(16) Uani 1 1 d . . . . .
C58 C -0.0805(2) 0.7005(3) 0.2573(3) 0.0359(15) Uani 1 1 d . . . . .
C59 C 0.0875(2) 0.4893(3) 0.0506(3) 0.0300(13) Uani 1 1 d . . . . .
C60 C 0.1141(2) 0.4842(3) -0.0104(3) 0.0368(15) Uani 1 1 d . . . . .
C61 C 0.1112(2) 0.4290(4) -0.0538(4) 0.0466(18) Uani 1 1 d . . . . .
C62 C 0.0815(3) 0.3764(3) -0.0364(4) 0.0497(18) Uani 1 1 d . . . . .
C63 C 0.0539(3) 0.3796(3) 0.0224(4) 0.0499(19) Uani 1 1 d . . . . .
C64 C 0.0578(2) 0.4346(3) 0.0656(3) 0.0419(16) Uani 1 1 d . . . . .
C65 C 0.12324(19) 0.4794(3) 0.5049(3) 0.0290(13) Uani 1 1 d . . . . .
C66 C 0.1003(2) 0.5315(3) 0.5393(3) 0.0348(15) Uani 1 1 d . . . . .
C67 C 0.0972(2) 0.5366(3) 0.6110(4) 0.0394(16) Uani 1 1 d . . . . .
C68 C 0.1192(2) 0.4872(3) 0.6513(3) 0.0431(17) Uani 1 1 d . . . . .
C69 C 0.1436(2) 0.4354(3) 0.6199(3) 0.0433(16) Uani 1 1 d . . . . .
C70 C 0.1453(2) 0.4322(3) 0.5486(3) 0.0344(14) Uani 1 1 d . . . . .
C71 C 0.0444(2) 0.2523(3) 0.2445(3) 0.0406(16) Uani 1 1 d . . . . .
C72 C -0.0023(3) 0.2706(4) 0.2281(4) 0.056(2) Uani 1 1 d . . . . .
C73 C -0.0385(3) 0.2208(6) 0.2169(5) 0.082(3) Uani 1 1 d . . . . .
C74 C -0.0279(5) 0.1557(7) 0.2245(6) 0.102(4) Uani 1 1 d . . . . .
C75 C 0.0181(5) 0.1349(5) 0.2416(6) 0.100(4) Uani 1 1 d . . . . .
C76 C 0.0526(3) 0.1832(4) 0.2514(5) 0.068(2) Uani 1 1 d . . . . .
C77 C 0.2806(2) 0.3141(3) 0.1277(3) 0.0405(16) Uani 1 1 d . . . . .
C78 C 0.3146(2) 0.3507(4) 0.0890(4) 0.0461(17) Uani 1 1 d . . . . .
C79 C 0.3498(3) 0.3222(4) 0.0510(5) 0.063(2) Uani 1 1 d . . . . .
C80 C 0.3544(3) 0.2537(5) 0.0492(5) 0.071(2) Uani 1 1 d . . . . .
C81 C 0.3234(3) 0.2139(4) 0.0869(5) 0.070(2) Uani 1 1 d . . . . .
C82 C 0.2869(2) 0.2438(3) 0.1258(4) 0.0448(17) Uani 1 1 d . . . . .
C83 C 0.3477(2) 0.5163(3) 0.3915(4) 0.0442(17) Uani 1 1 d . . . . .
C84 C 0.3888(3) 0.5541(4) 0.3835(4) 0.0546(19) Uani 1 1 d . . . . .
C85 C 0.3934(3) 0.6166(4) 0.4144(4) 0.063(2) Uani 1 1 d . . . . .
C86 C 0.3558(3) 0.6426(4) 0.4525(4) 0.060(2) Uani 1 1 d . . . . .
C87 C 0.3145(3) 0.6047(4) 0.4629(4) 0.0544(19) Uani 1 1 d . . . . .
C88 C 0.3108(2) 0.5418(4) 0.4311(4) 0.0497(18) Uani 1 1 d . . . . .
C89 C 0.2645(2) 0.6162(3) 0.1542(4) 0.0433(16) Uani 1 1 d . . . . .
H89A H 0.2782 0.6600 0.1426 0.052 Uiso 1 1 calc R U . . .
H89B H 0.2445 0.6004 0.1159 0.052 Uiso 1 1 calc R U . . .
H89C H 0.2906 0.5841 0.1623 0.052 Uiso 1 1 calc R U . . .
C90 C 0.3567(3) 0.2452(4) 0.3304(5) 0.057(2) Uani 1 1 d . . . . .
H90 H 0.3699 0.2818 0.3553 0.068 Uiso 1 1 calc R U . . .
C91 C 0.4120(3) 0.1745(4) 0.3973(5) 0.082(3) Uani 1 1 d . . . . .
H91A H 0.4167 0.2159 0.4236 0.098 Uiso 1 1 calc R U . . .
H91B H 0.4421 0.1620 0.3746 0.098 Uiso 1 1 calc R U . . .
H91C H 0.4021 0.1385 0.4286 0.098 Uiso 1 1 calc R U . . .
C92 C 0.3575(4) 0.1275(5) 0.3088(5) 0.107(4) Uani 1 1 d . . . . .
H92A H 0.3826 0.1118 0.2772 0.128 Uiso 1 1 calc R U . . .
H92B H 0.3286 0.1387 0.2825 0.128 Uiso 1 1 calc R U . . .
H92C H 0.3501 0.0921 0.3422 0.128 Uiso 1 1 calc R U . . .
C93 C 0.0007(3) 0.4838(4) 0.3834(5) 0.056(2) Uani 1 1 d . . . . .
H93 H -0.0079 0.4404 0.3679 0.067 Uiso 1 1 calc R U . . .
C94 C 0.0308(3) 0.5914(4) 0.3534(4) 0.064(2) Uani 1 1 d . . . . .
H94A H 0.0640 0.5979 0.3382 0.077 Uiso 1 1 calc R U . . .
H94B H 0.0290 0.5966 0.4036 0.077 Uiso 1 1 calc R U . . .
H94C H 0.0101 0.6248 0.3312 0.077 Uiso 1 1 calc R U . . .
C95 C 0.0187(3) 0.5071(4) 0.2615(4) 0.065(2) Uani 1 1 d . . . . .
H95A H 0.0075 0.4609 0.2557 0.078 Uiso 1 1 calc R U . . .
H95B H 0.0522 0.5104 0.2465 0.078 Uiso 1 1 calc R U . . .
H95C H -0.0012 0.5372 0.2337 0.078 Uiso 1 1 calc R U . . .
C96 C 0.4634(5) 0.3547(7) 0.4418(9) 0.120(4) Uani 1 1 d . . . . .
H96 H 0.4497 0.3949 0.4245 0.144 Uiso 1 1 calc R U . . .
C97 C 0.4159(5) 0.3706(10) 0.5515(10) 0.202(9) Uani 1 1 d . . . . .
H97A H 0.3935 0.3948 0.5215 0.242 Uiso 1 1 calc R U . . .
H97B H 0.4332 0.4026 0.5806 0.242 Uiso 1 1 calc R U . . .
H97C H 0.3979 0.3393 0.5806 0.242 Uiso 1 1 calc R U . . .
C98 C 0.4734(5) 0.2743(7) 0.5347(7) 0.151(5) Uani 1 1 d . . . . .
H98A H 0.5064 0.2722 0.5172 0.181 Uiso 1 1 calc R U . . .
H98B H 0.4557 0.2346 0.5194 0.181 Uiso 1 1 calc R U . . .
H98C H 0.4739 0.2756 0.5852 0.181 Uiso 1 1 calc R U . . .
C99 C 0.3725(7) 0.7259(7) 0.0332(10) 0.156(6) Uani 1 1 d . . . . .
H99 H 0.3644 0.7604 0.0015 0.187 Uiso 1 1 calc R U . . .
C100 C 0.3875(5) 0.6556(8) -0.0732(7) 0.155(6) Uani 1 1 d D . . . .
H10A H 0.4172 0.6310 -0.0829 0.186 Uiso 1 1 calc R U . . .
H10B H 0.3884 0.6991 -0.0966 0.186 Uiso 1 1 calc R U . . .
H10C H 0.3599 0.6297 -0.0900 0.186 Uiso 1 1 calc R U . . .
C101 C 0.3953(8) 0.6071(9) 0.0449(11) 0.254(11) Uani 1 1 d . . . . .
H10D H 0.3661 0.5818 0.0559 0.305 Uiso 1 1 calc R U . . .
H10E H 0.4111 0.6209 0.0878 0.305 Uiso 1 1 calc R U . . .
H10F H 0.4171 0.5787 0.0181 0.305 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.853(5) . ?
Ni1 N3 1.858(4) . ?
Ni1 N1 1.870(4) . ?
Ni1 N4 1.891(4) . ?
F1 C42 1.361(7) . ?
F2 C43 1.363(8) . ?
F3 C44 1.346(8) . ?
F4 C45 1.335(7) . ?
F5 C46 1.352(7) . ?
F6 C48 1.342(7) . ?
F7 C49 1.324(8) . ?
F8 C50 1.339(8) . ?
F9 C51 1.338(8) . ?
F10 C52 1.336(8) . ?
F11 C54 1.328(7) . ?
F12 C55 1.336(7) . ?
F13 C56 1.337(7) . ?
F14 C57 1.354(7) . ?
F15 C58 1.323(7) . ?
F16 C60 1.328(7) . ?
F17 C61 1.342(8) . ?
F18 C62 1.348(7) . ?
F19 C63 1.368(8) . ?
F20 C64 1.352(7) . ?
F21 C66 1.356(6) . ?
F22 C67 1.334(6) . ?
F23 C68 1.335(7) . ?
F24 C69 1.330(7) . ?
F25 C70 1.344(6) . ?
F26 C72 1.330(8) . ?
F27 C73 1.371(11) . ?
F28 C74 1.360(10) . ?
F29 C75 1.325(11) . ?
F30 C76 1.344(9) . ?
F31 C78 1.353(7) . ?
F32 C79 1.340(9) . ?
F33 C80 1.358(9) . ?
F34 C81 1.343(9) . ?
F35 C82 1.328(8) . ?
F36 C84 1.320(8) . ?
F37 C85 1.328(8) . ?
F38 C86 1.341(8) . ?
F39 C87 1.326(8) . ?
F40 C88 1.327(8) . ?
O1 C1 1.230(7) . ?
O2 C40 1.214(8) . ?
O3 C20 1.410(6) . ?
O3 C89 1.438(7) . ?
O4 C90 1.229(9) . ?
O5 C93 1.190(9) . ?
O6 C96 1.223(14) . ?
O7 C99 1.158(16) . ?
N1 C2 1.352(7) . ?
N1 C5 1.357(7) . ?
N2 C10 1.351(7) . ?
N2 C7 1.408(7) . ?
N3 C15 1.377(7) . ?
N3 C12 1.394(6) . ?
N4 C17 1.324(7) . ?
N4 C20 1.498(7) . ?
N5 C21 1.365(7) . ?
N5 C24 1.373(7) . ?
N5 H5N 0.8700 . ?
N6 C29 1.339(7) . ?
N6 C26 1.379(7) . ?
N7 C31 1.380(7) . ?
N7 C34 1.396(7) . ?
N7 H7N 0.8700 . ?
N8 C39 1.353(7) . ?
N8 C36 1.375(7) . ?
N8 H8N 0.8700 . ?
N9 C90 1.306(9) . ?
N9 C92 1.401(10) . ?
N9 C91 1.477(10) . ?
N10 C93 1.316(9) . ?
N10 C94 1.403(9) . ?
N10 C95 1.459(9) . ?
N11 C96 1.403(16) . ?
N11 C98 1.417(15) . ?
N11 C97 1.454(16) . ?
N12 C99 1.328(16) . ?
N12 C101 1.446(17) . ?
N12 C100 1.517(14) . ?
C1 C2 1.444(9) . ?
C1 C41 1.521(8) . ?
C2 C3 1.408(8) . ?
C3 C4 1.369(9) . ?
C3 H3 0.9400 . ?
C4 C5 1.429(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.411(8) . ?
C6 C7 1.377(8) . ?
C6 C47 1.497(8) . ?
C7 C8 1.431(8) . ?
C8 C9 1.335(8) . ?
C8 H8 0.9400 . ?
C9 C10 1.439(9) . ?
C9 H9 0.9400 . ?
C10 C11 1.433(8) . ?
C11 C12 1.373(8) . ?
C11 C53 1.472(8) . ?
C12 C13 1.453(8) . ?
C13 C14 1.342(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.455(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.383(7) . ?
C16 C17 1.428(8) . ?
C16 C59 1.497(8) . ?
C17 C18 1.449(7) . ?
C18 C19 1.329(8) . ?
C18 H18 0.9400 . ?
C19 C37 1.453(8) . ?
C19 C20 1.536(7) . ?
C20 C21 1.495(8) . ?
C21 C22 1.386(8) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.395(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.428(8) . ?
C25 C26 1.372(8) . ?
C25 C65 1.502(8) . ?
C26 C27 1.458(8) . ?
C27 C28 1.333(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.439(9) . ?
C28 H28 0.9400 . ?
C29 C30 1.445(8) . ?
C30 C31 1.349(8) . ?
C30 C71 1.487(8) . ?
C31 C32 1.460(8) . ?
C32 C33 1.332(8) . ?
C32 H32 0.9400 . ?
C33 C34 1.441(8) . ?
C33 H33 0.9400 . ?
C34 C35 1.355(8) . ?
C35 C36 1.470(8) . ?
C35 C77 1.471(8) . ?
C36 C37 1.419(8) . ?
C37 C38 1.418(8) . ?
C38 C39 1.364(8) . ?
C38 H38 0.9400 . ?
C39 C40 1.460(9) . ?
C40 C83 1.536(9) . ?
C41 C42 1.363(9) . ?
C41 C46 1.386(8) . ?
C42 C43 1.361(9) . ?
C43 C44 1.361(10) . ?
C44 C45 1.360(10) . ?
C45 C46 1.356(9) . ?
C47 C48 1.392(9) . ?
C47 C52 1.394(9) . ?
C48 C49 1.366(9) . ?
C49 C50 1.356(11) . ?
C50 C51 1.384(11) . ?
C51 C52 1.381(10) . ?
C53 C54 1.379(8) . ?
C53 C58 1.399(8) . ?
C54 C55 1.404(9) . ?
C55 C56 1.361(9) . ?
C56 C57 1.369(9) . ?
C57 C58 1.386(8) . ?
C59 C64 1.385(8) . ?
C59 C60 1.386(8) . ?
C60 C61 1.374(9) . ?
C61 C62 1.364(10) . ?
C62 C63 1.363(10) . ?
C63 C64 1.371(9) . ?
C65 C66 1.377(8) . ?
C65 C70 1.394(8) . ?
C66 C67 1.383(9) . ?
C67 C68 1.386(9) . ?
C68 C69 1.365(9) . ?
C69 C70 1.372(9) . ?
C71 C72 1.373(10) . ?
C71 C76 1.390(9) . ?
C72 C73 1.417(11) . ?
C73 C74 1.327(14) . ?
C74 C75 1.373(15) . ?
C75 C76 1.361(12) . ?
C77 C82 1.400(9) . ?
C77 C78 1.401(9) . ?
C78 C79 1.338(10) . ?
C79 C80 1.360(11) . ?
C80 C81 1.370(12) . ?
C81 C82 1.384(10) . ?
C83 C84 1.366(10) . ?
C83 C88 1.367(9) . ?
C84 C85 1.375(10) . ?
C85 C86 1.369(11) . ?
C86 C87 1.376(10) . ?
C87 C88 1.388(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90 0.9400 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 H93 0.9400 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96 0.9400 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C99 H99 0.9400 . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?

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 Ni1 N3 93.8(2) . . ?
N2 Ni1 N1 88.5(2) . . ?
N3 Ni1 N1 158.8(2) . . ?
N2 Ni1 N4 153.7(2) . . ?
N3 Ni1 N4 91.17(19) . . ?
N1 Ni1 N4 96.01(18) . . ?
C20 O3 C89 114.8(4) . . ?
C2 N1 C5 108.2(4) . . ?
C2 N1 Ni1 124.6(4) . . ?
C5 N1 Ni1 127.2(4) . . ?
C10 N2 C7 106.7(5) . . ?
C10 N2 Ni1 127.6(4) . . ?
C7 N2 Ni1 122.7(4) . . ?
C15 N3 C12 107.3(4) . . ?
C15 N3 Ni1 124.4(4) . . ?
C12 N3 Ni1 125.0(4) . . ?
C17 N4 C20 106.7(4) . . ?
C17 N4 Ni1 127.4(4) . . ?
C20 N4 Ni1 123.1(3) . . ?
C21 N5 C24 110.4(5) . . ?
C21 N5 H5N 124.8 . . ?
C24 N5 H5N 124.8 . . ?
C29 N6 C26 106.6(5) . . ?
C31 N7 C34 110.8(4) . . ?
C31 N7 H7N 124.6 . . ?
C34 N7 H7N 124.6 . . ?
C39 N8 C36 109.3(5) . . ?
C39 N8 H8N 125.3 . . ?
C36 N8 H8N 125.3 . . ?
C90 N9 C92 121.5(8) . . ?
C90 N9 C91 121.9(7) . . ?
C92 N9 C91 116.6(7) . . ?
C93 N10 C94 119.8(7) . . ?
C93 N10 C95 122.5(7) . . ?
C94 N10 C95 117.6(6) . . ?
C96 N11 C98 117.0(12) . . ?
C96 N11 C97 122.0(13) . . ?
C98 N11 C97 121.0(14) . . ?
C99 N12 C101 123.3(14) . . ?
C99 N12 C100 123.3(13) . . ?
C101 N12 C100 113.1(13) . . ?
O1 C1 C2 123.5(5) . . ?
O1 C1 C41 117.3(6) . . ?
C2 C1 C41 119.2(5) . . ?
N1 C2 C3 109.5(5) . . ?
N1 C2 C1 120.9(5) . . ?
C3 C2 C1 128.7(5) . . ?
C4 C3 C2 107.1(6) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 C5 106.7(6) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C6 120.6(5) . . ?
N1 C5 C4 108.5(5) . . ?
C6 C5 C4 129.2(5) . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 C47 120.8(5) . . ?
C5 C6 C47 116.0(5) . . ?
C6 C7 N2 122.9(5) . . ?
C6 C7 C8 128.7(5) . . ?
N2 C7 C8 107.9(5) . . ?
C9 C8 C7 108.2(6) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
C8 C9 C10 107.5(6) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
N2 C10 C11 122.8(5) . . ?
N2 C10 C9 109.7(5) . . ?
C11 C10 C9 127.4(5) . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 C53 121.7(5) . . ?
C10 C11 C53 116.6(5) . . ?
C11 C12 N3 123.9(5) . . ?
C11 C12 C13 127.9(5) . . ?
N3 C12 C13 108.2(5) . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
C13 C14 C15 107.6(5) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
N3 C15 C16 123.4(5) . . ?
N3 C15 C14 108.8(5) . . ?
C16 C15 C14 127.6(5) . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 C59 121.3(5) . . ?
C17 C16 C59 117.0(5) . . ?
N4 C17 C16 123.3(5) . . ?
N4 C17 C18 112.3(5) . . ?
C16 C17 C18 124.0(5) . . ?
C19 C18 C17 108.9(5) . . ?
C19 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
C18 C19 C37 135.3(5) . . ?
C18 C19 C20 107.6(5) . . ?
C37 C19 C20 116.7(5) . . ?
O3 C20 C21 106.9(4) . . ?
O3 C20 N4 111.6(4) . . ?
C21 C20 N4 110.3(4) . . ?
O3 C20 C19 114.5(4) . . ?
C21 C20 C19 109.9(5) . . ?
N4 C20 C19 103.7(4) . . ?
N5 C21 C22 107.4(5) . . ?
N5 C21 C20 120.5(5) . . ?
C22 C21 C20 131.7(5) . . ?
C21 C22 C23 107.5(5) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
N5 C24 C23 106.3(5) . . ?
N5 C24 C25 121.4(5) . . ?
C23 C24 C25 132.2(6) . . ?
C26 C25 C24 124.8(5) . . ?
C26 C25 C65 117.7(5) . . ?
C24 C25 C65 117.5(5) . . ?
C25 C26 N6 123.8(5) . . ?
C25 C26 C27 127.0(6) . . ?
N6 C26 C27 109.0(5) . . ?
C28 C27 C26 106.4(6) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
C27 C28 C29 107.6(5) . . ?
C27 C28 H28 126.2 . . ?
C29 C28 H28 126.2 . . ?
N6 C29 C28 110.5(5) . . ?
N6 C29 C30 123.5(5) . . ?
C28 C29 C30 125.9(5) . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 C71 118.4(5) . . ?
C29 C30 C71 118.6(5) . . ?
C30 C31 N7 124.8(5) . . ?
C30 C31 C32 129.7(5) . . ?
N7 C31 C32 105.1(5) . . ?
C33 C32 C31 108.6(5) . . ?
C33 C32 H32 125.7 . . ?
C31 C32 H32 125.7 . . ?
C32 C33 C34 109.6(5) . . ?
C32 C33 H33 125.2 . . ?
C34 C33 H33 125.2 . . ?
C35 C34 N7 124.3(5) . . ?
C35 C34 C33 130.6(6) . . ?
N7 C34 C33 105.0(5) . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 C77 121.3(5) . . ?
C36 C35 C77 116.7(5) . . ?
N8 C36 C37 107.3(5) . . ?
N8 C36 C35 120.5(5) . . ?
C37 C36 C35 132.0(5) . . ?
C38 C37 C36 105.9(5) . . ?
C38 C37 C19 124.6(5) . . ?
C36 C37 C19 129.5(5) . . ?
C39 C38 C37 107.8(5) . . ?
C39 C38 H38 126.1 . . ?
C37 C38 H38 126.1 . . ?
N8 C39 C38 109.5(5) . . ?
N8 C39 C40 121.7(5) . . ?
C38 C39 C40 128.7(6) . . ?
O2 C40 C39 124.3(6) . . ?
O2 C40 C83 120.9(6) . . ?
C39 C40 C83 114.8(6) . . ?
C42 C41 C46 115.9(6) . . ?
C42 C41 C1 120.1(5) . . ?
C46 C41 C1 123.8(6) . . ?
C43 C42 F1 117.6(6) . . ?
C43 C42 C41 122.9(6) . . ?
F1 C42 C41 119.5(6) . . ?
C42 C43 C44 119.1(7) . . ?
C42 C43 F2 121.1(6) . . ?
C44 C43 F2 119.8(7) . . ?
F3 C44 C45 120.2(7) . . ?
F3 C44 C43 119.6(8) . . ?
C45 C44 C43 120.3(7) . . ?
F4 C45 C46 121.1(7) . . ?
F4 C45 C44 119.4(7) . . ?
C46 C45 C44 119.3(6) . . ?
F5 C46 C45 118.2(6) . . ?
F5 C46 C41 119.4(6) . . ?
C45 C46 C41 122.4(7) . . ?
C48 C47 C52 114.4(6) . . ?
C48 C47 C6 123.1(6) . . ?
C52 C47 C6 122.4(6) . . ?
F6 C48 C49 117.0(6) . . ?
F6 C48 C47 118.6(5) . . ?
C49 C48 C47 124.4(6) . . ?
F7 C49 C50 119.7(7) . . ?
F7 C49 C48 121.1(7) . . ?
C50 C49 C48 119.1(7) . . ?
F8 C50 C49 121.3(8) . . ?
F8 C50 C51 118.7(8) . . ?
C49 C50 C51 120.0(7) . . ?
F9 C51 C52 119.6(8) . . ?
F9 C51 C50 120.8(7) . . ?
C52 C51 C50 119.5(7) . . ?
F10 C52 C51 117.8(6) . . ?
F10 C52 C47 119.7(6) . . ?
C51 C52 C47 122.5(7) . . ?
C54 C53 C58 116.4(5) . . ?
C54 C53 C11 121.5(5) . . ?
C58 C53 C11 121.9(5) . . ?
F11 C54 C53 120.1(5) . . ?
F11 C54 C55 117.9(5) . . ?
C53 C54 C55 122.0(6) . . ?
F12 C55 C56 120.3(6) . . ?
F12 C55 C54 119.9(6) . . ?
C56 C55 C54 119.8(6) . . ?
F13 C56 C55 120.1(6) . . ?
F13 C56 C57 120.0(6) . . ?
C55 C56 C57 119.9(5) . . ?
F14 C57 C56 119.8(5) . . ?
F14 C57 C58 119.9(6) . . ?
C56 C57 C58 120.3(6) . . ?
F15 C58 C57 117.6(5) . . ?
F15 C58 C53 120.7(5) . . ?
C57 C58 C53 121.7(5) . . ?
C64 C59 C60 115.5(5) . . ?
C64 C59 C16 123.1(6) . . ?
C60 C59 C16 121.1(5) . . ?
F16 C60 C61 117.7(6) . . ?
F16 C60 C59 119.6(5) . . ?
C61 C60 C59 122.7(6) . . ?
F17 C61 C62 119.9(6) . . ?
F17 C61 C60 120.8(7) . . ?
C62 C61 C60 119.4(7) . . ?
F18 C62 C63 118.6(7) . . ?
F18 C62 C61 121.2(7) . . ?
C63 C62 C61 120.2(6) . . ?
C62 C63 F19 121.1(6) . . ?
C62 C63 C64 119.5(6) . . ?
F19 C63 C64 119.3(7) . . ?
F20 C64 C63 118.8(6) . . ?
F20 C64 C59 118.5(5) . . ?
C63 C64 C59 122.7(6) . . ?
C66 C65 C70 114.3(5) . . ?
C66 C65 C25 124.6(5) . . ?
C70 C65 C25 121.1(5) . . ?
F21 C66 C65 119.7(6) . . ?
F21 C66 C67 116.1(5) . . ?
C65 C66 C67 124.1(6) . . ?
F22 C67 C66 121.4(6) . . ?
F22 C67 C68 120.0(6) . . ?
C66 C67 C68 118.5(6) . . ?
F23 C68 C69 121.2(6) . . ?
F23 C68 C67 118.9(6) . . ?
C69 C68 C67 119.8(6) . . ?
F24 C69 C68 119.5(6) . . ?
F24 C69 C70 121.0(6) . . ?
C68 C69 C70 119.5(6) . . ?
F25 C70 C69 117.0(6) . . ?
F25 C70 C65 119.2(5) . . ?
C69 C70 C65 123.7(6) . . ?
C72 C71 C76 115.7(6) . . ?
C72 C71 C30 121.8(6) . . ?
C76 C71 C30 122.6(6) . . ?
F26 C72 C71 119.7(6) . . ?
F26 C72 C73 119.5(8) . . ?
C71 C72 C73 120.8(8) . . ?
C74 C73 F27 123.3(10) . . ?
C74 C73 C72 120.1(9) . . ?
F27 C73 C72 116.6(10) . . ?
C73 C74 F28 117.0(12) . . ?
C73 C74 C75 121.3(9) . . ?
F28 C74 C75 121.6(12) . . ?
F29 C75 C76 122.1(12) . . ?
F29 C75 C74 120.0(10) . . ?
C76 C75 C74 117.9(9) . . ?
F30 C76 C75 117.5(8) . . ?
F30 C76 C71 118.3(7) . . ?
C75 C76 C71 124.2(9) . . ?
C82 C77 C78 114.5(6) . . ?
C82 C77 C35 123.2(6) . . ?
C78 C77 C35 122.2(6) . . ?
C79 C78 F31 117.8(7) . . ?
C79 C78 C77 123.9(7) . . ?
F31 C78 C77 118.3(6) . . ?
C78 C79 F32 121.0(8) . . ?
C78 C79 C80 120.1(8) . . ?
F32 C79 C80 118.9(8) . . ?
F33 C80 C79 121.5(9) . . ?
F33 C80 C81 118.6(8) . . ?
C79 C80 C81 119.9(7) . . ?
F34 C81 C80 121.3(8) . . ?
F34 C81 C82 119.0(9) . . ?
C80 C81 C82 119.6(7) . . ?
F35 C82 C81 117.7(6) . . ?
F35 C82 C77 120.4(6) . . ?
C81 C82 C77 121.9(7) . . ?
C84 C83 C88 118.5(6) . . ?
C84 C83 C40 119.1(7) . . ?
C88 C83 C40 122.3(6) . . ?
F36 C84 C83 121.3(7) . . ?
F36 C84 C85 117.3(7) . . ?
C83 C84 C85 121.4(7) . . ?
F37 C85 C86 119.3(7) . . ?
F37 C85 C84 120.9(8) . . ?
C86 C85 C84 119.7(7) . . ?
F38 C86 C85 120.6(7) . . ?
F38 C86 C87 119.4(7) . . ?
C85 C86 C87 120.0(7) . . ?
F39 C87 C86 119.1(7) . . ?
F39 C87 C88 121.8(7) . . ?
C86 C87 C88 118.9(7) . . ?
F40 C88 C83 121.5(6) . . ?
F40 C88 C87 117.1(7) . . ?
C83 C88 C87 121.3(7) . . ?
O3 C89 H89A 109.5 . . ?
O3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O4 C90 N9 125.8(8) . . ?
O4 C90 H90 117.1 . . ?
N9 C90 H90 117.1 . . ?
N9 C91 H91A 109.5 . . ?
N9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N9 C92 H92A 109.5 . . ?
N9 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N9 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O5 C93 N10 128.3(8) . . ?
O5 C93 H93 115.9 . . ?
N10 C93 H93 115.9 . . ?
N10 C94 H94A 109.5 . . ?
N10 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N10 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C95 H95A 109.5 . . ?
N10 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N10 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O6 C96 N11 123.1(13) . . ?
O6 C96 H96 118.5 . . ?
N11 C96 H96 118.5 . . ?
N11 C97 H97A 109.5 . . ?
N11 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N11 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N11 C98 H98A 109.5 . . ?
N11 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N11 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O7 C99 N12 129.6(17) . . ?
O7 C99 H99 115.2 . . ?
N12 C99 H99 115.2 . . ?
N12 C100 H10A 109.5 . . ?
N12 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N12 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N12 C101 H10D 109.5 . . ?
N12 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N12 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 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
N2 Ni1 N1 C2 -146.1(5) . . . . ?
N3 Ni1 N1 C2 -49.3(8) . . . . ?
N4 Ni1 N1 C2 59.9(5) . . . . ?
N2 Ni1 N1 C5 37.8(4) . . . . ?
N3 Ni1 N1 C5 134.5(6) . . . . ?
N4 Ni1 N1 C5 -116.3(4) . . . . ?
N3 Ni1 N2 C10 3.2(5) . . . . ?
N1 Ni1 N2 C10 162.1(5) . . . . ?
N4 Ni1 N2 C10 -97.3(6) . . . . ?
N3 Ni1 N2 C7 160.9(4) . . . . ?
N1 Ni1 N2 C7 -40.2(4) . . . . ?
N4 Ni1 N2 C7 60.5(6) . . . . ?
N2 Ni1 N3 C15 173.9(4) . . . . ?
N1 Ni1 N3 C15 78.1(7) . . . . ?
N4 Ni1 N3 C15 -31.9(4) . . . . ?
N2 Ni1 N3 C12 17.3(5) . . . . ?
N1 Ni1 N3 C12 -78.5(7) . . . . ?
N4 Ni1 N3 C12 171.4(5) . . . . ?
N2 Ni1 N4 C17 118.8(5) . . . . ?
N3 Ni1 N4 C17 17.8(5) . . . . ?
N1 Ni1 N4 C17 -142.2(5) . . . . ?
N2 Ni1 N4 C20 -39.9(6) . . . . ?
N3 Ni1 N4 C20 -140.9(4) . . . . ?
N1 Ni1 N4 C20 59.1(4) . . . . ?
C5 N1 C2 C3 3.4(6) . . . . ?
Ni1 N1 C2 C3 -173.3(4) . . . . ?
C5 N1 C2 C1 -166.6(5) . . . . ?
Ni1 N1 C2 C1 16.6(7) . . . . ?
O1 C1 C2 N1 -2.1(9) . . . . ?
C41 C1 C2 N1 176.3(5) . . . . ?
O1 C1 C2 C3 -170.0(6) . . . . ?
C41 C1 C2 C3 8.4(9) . . . . ?
N1 C2 C3 C4 -2.5(7) . . . . ?
C1 C2 C3 C4 166.5(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 N1 C5 C6 163.5(5) . . . . ?
Ni1 N1 C5 C6 -19.8(7) . . . . ?
C2 N1 C5 C4 -3.0(6) . . . . ?
Ni1 N1 C5 C4 173.7(4) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C3 C4 C5 C6 -163.6(6) . . . . ?
N1 C5 C6 C7 -8.3(8) . . . . ?
C4 C5 C6 C7 155.1(6) . . . . ?
N1 C5 C6 C47 -178.6(5) . . . . ?
C4 C5 C6 C47 -15.2(9) . . . . ?
C5 C6 C7 N2 3.7(9) . . . . ?
C47 C6 C7 N2 173.6(5) . . . . ?
C5 C6 C7 C8 -166.6(6) . . . . ?
C47 C6 C7 C8 3.2(10) . . . . ?
C10 N2 C7 C6 -170.2(5) . . . . ?
Ni1 N2 C7 C6 28.1(8) . . . . ?
C10 N2 C7 C8 1.9(6) . . . . ?
Ni1 N2 C7 C8 -159.8(4) . . . . ?
C6 C7 C8 C9 170.6(7) . . . . ?
N2 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C7 N2 C10 C11 -179.0(5) . . . . ?
Ni1 N2 C10 C11 -18.4(8) . . . . ?
C7 N2 C10 C9 -2.1(7) . . . . ?
Ni1 N2 C10 C9 158.4(4) . . . . ?
C8 C9 C10 N2 1.6(8) . . . . ?
C8 C9 C10 C11 178.3(6) . . . . ?
N2 C10 C11 C12 14.5(9) . . . . ?
C9 C10 C11 C12 -161.8(6) . . . . ?
N2 C10 C11 C53 -165.3(5) . . . . ?
C9 C10 C11 C53 18.4(9) . . . . ?
C10 C11 C12 N3 7.5(9) . . . . ?
C53 C11 C12 N3 -172.8(5) . . . . ?
C10 C11 C12 C13 -175.6(6) . . . . ?
C53 C11 C12 C13 4.2(9) . . . . ?
C15 N3 C12 C11 175.5(5) . . . . ?
Ni1 N3 C12 C11 -24.6(8) . . . . ?
C15 N3 C12 C13 -2.0(6) . . . . ?
Ni1 N3 C12 C13 158.0(4) . . . . ?
C11 C12 C13 C14 -177.4(6) . . . . ?
N3 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 1.9(7) . . . . ?
C12 N3 C15 C16 -172.4(5) . . . . ?
Ni1 N3 C15 C16 27.5(8) . . . . ?
C12 N3 C15 C14 3.2(6) . . . . ?
Ni1 N3 C15 C14 -156.9(4) . . . . ?
C13 C14 C15 N3 -3.2(7) . . . . ?
C13 C14 C15 C16 172.1(6) . . . . ?
N3 C15 C16 C17 1.8(8) . . . . ?
C14 C15 C16 C17 -172.9(5) . . . . ?
N3 C15 C16 C59 174.5(5) . . . . ?
C14 C15 C16 C59 -0.2(9) . . . . ?
C20 N4 C17 C16 164.1(5) . . . . ?
Ni1 N4 C17 C16 2.7(8) . . . . ?
C20 N4 C17 C18 -8.7(6) . . . . ?
Ni1 N4 C17 C18 -170.1(4) . . . . ?
C15 C16 C17 N4 -17.3(8) . . . . ?
C59 C16 C17 N4 169.6(5) . . . . ?
C15 C16 C17 C18 154.6(5) . . . . ?
C59 C16 C17 C18 -18.4(8) . . . . ?
N4 C17 C18 C19 5.3(7) . . . . ?
C16 C17 C18 C19 -167.5(5) . . . . ?
C17 C18 C19 C37 172.8(6) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C89 O3 C20 C21 162.6(4) . . . . ?
C89 O3 C20 N4 -76.8(5) . . . . ?
C89 O3 C20 C19 40.6(6) . . . . ?
C17 N4 C20 O3 132.2(5) . . . . ?
Ni1 N4 C20 O3 -65.4(5) . . . . ?
C17 N4 C20 C21 -109.1(5) . . . . ?
Ni1 N4 C20 C21 53.3(5) . . . . ?
C17 N4 C20 C19 8.5(5) . . . . ?
Ni1 N4 C20 C19 170.9(3) . . . . ?
C18 C19 C20 O3 -127.2(5) . . . . ?
C37 C19 C20 O3 59.0(7) . . . . ?
C18 C19 C20 C21 112.4(5) . . . . ?
C37 C19 C20 C21 -61.4(6) . . . . ?
C18 C19 C20 N4 -5.5(6) . . . . ?
C37 C19 C20 N4 -179.3(4) . . . . ?
C24 N5 C21 C22 -3.0(6) . . . . ?
C24 N5 C21 C20 170.6(5) . . . . ?
O3 C20 C21 N5 -157.3(4) . . . . ?
N4 C20 C21 N5 81.2(6) . . . . ?
C19 C20 C21 N5 -32.5(7) . . . . ?
O3 C20 C21 C22 14.5(8) . . . . ?
N4 C20 C21 C22 -107.0(7) . . . . ?
C19 C20 C21 C22 139.3(6) . . . . ?
N5 C21 C22 C23 1.9(6) . . . . ?
C20 C21 C22 C23 -170.7(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C21 N5 C24 C23 2.8(6) . . . . ?
C21 N5 C24 C25 -177.1(5) . . . . ?
C22 C23 C24 N5 -1.6(7) . . . . ?
C22 C23 C24 C25 178.3(6) . . . . ?
N5 C24 C25 C26 1.7(9) . . . . ?
C23 C24 C25 C26 -178.2(6) . . . . ?
N5 C24 C25 C65 179.1(5) . . . . ?
C23 C24 C25 C65 -0.8(9) . . . . ?
C24 C25 C26 N6 5.7(9) . . . . ?
C65 C25 C26 N6 -171.7(5) . . . . ?
C24 C25 C26 C27 -168.1(6) . . . . ?
C65 C25 C26 C27 14.5(9) . . . . ?
C29 N6 C26 C25 -175.0(5) . . . . ?
C29 N6 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 173.0(6) . . . . ?
N6 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 2.6(7) . . . . ?
C26 N6 C29 C28 1.9(6) . . . . ?
C26 N6 C29 C30 -173.7(5) . . . . ?
C27 C28 C29 N6 -2.9(7) . . . . ?
C27 C28 C29 C30 172.5(6) . . . . ?
N6 C29 C30 C31 21.2(9) . . . . ?
C28 C29 C30 C31 -153.7(6) . . . . ?
N6 C29 C30 C71 -166.3(5) . . . . ?
C28 C29 C30 C71 18.8(9) . . . . ?
C29 C30 C31 N7 0.2(9) . . . . ?
C71 C30 C31 N7 -172.3(5) . . . . ?
C29 C30 C31 C32 171.4(5) . . . . ?
C71 C30 C31 C32 -1.1(9) . . . . ?
C34 N7 C31 C30 163.5(5) . . . . ?
C34 N7 C31 C32 -9.5(6) . . . . ?
C30 C31 C32 C33 -165.8(6) . . . . ?
N7 C31 C32 C33 6.8(6) . . . . ?
C31 C32 C33 C34 -1.6(7) . . . . ?
C31 N7 C34 C35 -168.5(5) . . . . ?
C31 N7 C34 C33 8.6(6) . . . . ?
C32 C33 C34 C35 172.8(6) . . . . ?
C32 C33 C34 N7 -4.1(7) . . . . ?
N7 C34 C35 C36 -6.5(9) . . . . ?
C33 C34 C35 C36 177.1(6) . . . . ?
N7 C34 C35 C77 167.8(5) . . . . ?
C33 C34 C35 C77 -8.5(10) . . . . ?
C39 N8 C36 C37 2.2(7) . . . . ?
C39 N8 C36 C35 177.7(5) . . . . ?
C34 C35 C36 N8 127.6(6) . . . . ?
C77 C35 C36 N8 -47.0(8) . . . . ?
C34 C35 C36 C37 -58.2(9) . . . . ?
C77 C35 C36 C37 127.2(7) . . . . ?
N8 C36 C37 C38 -1.7(6) . . . . ?
C35 C36 C37 C38 -176.5(6) . . . . ?
N8 C36 C37 C19 177.0(6) . . . . ?
C35 C36 C37 C19 2.2(11) . . . . ?
C18 C19 C37 C38 -178.2(6) . . . . ?
C20 C19 C37 C38 -6.6(8) . . . . ?
C18 C19 C37 C36 3.4(11) . . . . ?
C20 C19 C37 C36 175.0(6) . . . . ?
C36 C37 C38 C39 0.7(7) . . . . ?
C19 C37 C38 C39 -178.1(6) . . . . ?
C36 N8 C39 C38 -1.8(7) . . . . ?
C36 N8 C39 C40 174.8(6) . . . . ?
C37 C38 C39 N8 0.6(7) . . . . ?
C37 C38 C39 C40 -175.6(7) . . . . ?
N8 C39 C40 O2 1.7(12) . . . . ?
C38 C39 C40 O2 177.5(8) . . . . ?
N8 C39 C40 C83 -178.4(6) . . . . ?
C38 C39 C40 C83 -2.6(11) . . . . ?
O1 C1 C41 C42 -59.2(8) . . . . ?
C2 C1 C41 C42 122.3(6) . . . . ?
O1 C1 C41 C46 115.2(7) . . . . ?
C2 C1 C41 C46 -63.2(8) . . . . ?
C46 C41 C42 C43 -0.5(10) . . . . ?
C1 C41 C42 C43 174.3(6) . . . . ?
C46 C41 C42 F1 -179.9(6) . . . . ?
C1 C41 C42 F1 -5.1(9) . . . . ?
F1 C42 C43 C44 -177.9(7) . . . . ?
C41 C42 C43 C44 2.6(11) . . . . ?
F1 C42 C43 F2 0.3(10) . . . . ?
C41 C42 C43 F2 -179.1(6) . . . . ?
C42 C43 C44 F3 179.4(6) . . . . ?
F2 C43 C44 F3 1.1(11) . . . . ?
C42 C43 C44 C45 -1.2(12) . . . . ?
F2 C43 C44 C45 -179.5(7) . . . . ?
F3 C44 C45 F4 2.5(11) . . . . ?
C43 C44 C45 F4 -176.9(7) . . . . ?
F3 C44 C45 C46 177.2(6) . . . . ?
C43 C44 C45 C46 -2.2(12) . . . . ?
F4 C45 C46 F5 -2.2(10) . . . . ?
C44 C45 C46 F5 -176.8(6) . . . . ?
F4 C45 C46 C41 179.0(6) . . . . ?
C44 C45 C46 C41 4.5(11) . . . . ?
C42 C41 C46 F5 178.2(6) . . . . ?
C1 C41 C46 F5 3.5(9) . . . . ?
C42 C41 C46 C45 -3.1(9) . . . . ?
C1 C41 C46 C45 -177.7(6) . . . . ?
C7 C6 C47 C48 122.8(7) . . . . ?
C5 C6 C47 C48 -66.7(8) . . . . ?
C7 C6 C47 C52 -60.3(9) . . . . ?
C5 C6 C47 C52 110.2(7) . . . . ?
C52 C47 C48 F6 -179.3(6) . . . . ?
C6 C47 C48 F6 -2.2(9) . . . . ?
C52 C47 C48 C49 -2.3(10) . . . . ?
C6 C47 C48 C49 174.8(6) . . . . ?
F6 C48 C49 F7 -3.0(10) . . . . ?
C47 C48 C49 F7 -180.0(6) . . . . ?
F6 C48 C49 C50 -180.0(7) . . . . ?
C47 C48 C49 C50 3.0(11) . . . . ?
F7 C49 C50 F8 1.4(12) . . . . ?
C48 C49 C50 F8 178.4(7) . . . . ?
F7 C49 C50 C51 -179.9(7) . . . . ?
C48 C49 C50 C51 -2.8(12) . . . . ?
F8 C50 C51 F9 -2.4(13) . . . . ?
C49 C50 C51 F9 178.9(8) . . . . ?
F8 C50 C51 C52 -179.0(8) . . . . ?
C49 C50 C51 C52 2.2(13) . . . . ?
F9 C51 C52 F10 4.5(13) . . . . ?
C50 C51 C52 F10 -178.8(8) . . . . ?
F9 C51 C52 C47 -178.3(8) . . . . ?
C50 C51 C52 C47 -1.6(13) . . . . ?
C48 C47 C52 F10 178.7(7) . . . . ?
C6 C47 C52 F10 1.6(11) . . . . ?
C48 C47 C52 C51 1.6(11) . . . . ?
C6 C47 C52 C51 -175.5(7) . . . . ?
C12 C11 C53 C54 -120.6(7) . . . . ?
C10 C11 C53 C54 59.1(8) . . . . ?
C12 C11 C53 C58 63.6(8) . . . . ?
C10 C11 C53 C58 -116.6(7) . . . . ?
C58 C53 C54 F11 -179.7(6) . . . . ?
C11 C53 C54 F11 4.3(9) . . . . ?
C58 C53 C54 C55 0.9(9) . . . . ?
C11 C53 C54 C55 -175.1(6) . . . . ?
F11 C54 C55 F12 1.4(9) . . . . ?
C53 C54 C55 F12 -179.2(6) . . . . ?
F11 C54 C55 C56 -178.6(6) . . . . ?
C53 C54 C55 C56 0.8(10) . . . . ?
F12 C55 C56 F13 -2.2(10) . . . . ?
C54 C55 C56 F13 177.8(6) . . . . ?
F12 C55 C56 C57 178.7(6) . . . . ?
C54 C55 C56 C57 -1.3(10) . . . . ?
F13 C56 C57 F14 2.2(10) . . . . ?
C55 C56 C57 F14 -178.7(6) . . . . ?
F13 C56 C57 C58 -179.0(6) . . . . ?
C55 C56 C57 C58 0.1(10) . . . . ?
F14 C57 C58 F15 -0.2(9) . . . . ?
C56 C57 C58 F15 -179.0(6) . . . . ?
F14 C57 C58 C53 -179.5(6) . . . . ?
C56 C57 C58 C53 1.6(10) . . . . ?
C54 C53 C58 F15 178.6(6) . . . . ?
C11 C53 C58 F15 -5.4(9) . . . . ?
C54 C53 C58 C57 -2.1(9) . . . . ?
C11 C53 C58 C57 173.9(6) . . . . ?
C15 C16 C59 C64 -68.4(8) . . . . ?
C17 C16 C59 C64 104.6(6) . . . . ?
C15 C16 C59 C60 118.3(6) . . . . ?
C17 C16 C59 C60 -68.6(7) . . . . ?
C64 C59 C60 F16 -178.1(5) . . . . ?
C16 C59 C60 F16 -4.4(8) . . . . ?
C64 C59 C60 C61 0.3(9) . . . . ?
C16 C59 C60 C61 174.0(6) . . . . ?
F16 C60 C61 F17 -2.0(9) . . . . ?
C59 C60 C61 F17 179.6(6) . . . . ?
F16 C60 C61 C62 177.8(6) . . . . ?
C59 C60 C61 C62 -0.6(10) . . . . ?
F17 C61 C62 F18 -1.3(10) . . . . ?
C60 C61 C62 F18 178.9(6) . . . . ?
F17 C61 C62 C63 -178.2(6) . . . . ?
C60 C61 C62 C63 1.9(10) . . . . ?
F18 C62 C63 F19 2.8(10) . . . . ?
C61 C62 C63 F19 179.8(6) . . . . ?
F18 C62 C63 C64 180.0(6) . . . . ?
C61 C62 C63 C64 -3.0(10) . . . . ?
C62 C63 C64 F20 -178.5(6) . . . . ?
F19 C63 C64 F20 -1.2(9) . . . . ?
C62 C63 C64 C59 2.8(10) . . . . ?
F19 C63 C64 C59 -180.0(6) . . . . ?
C60 C59 C64 F20 179.9(5) . . . . ?
C16 C59 C64 F20 6.3(9) . . . . ?
C60 C59 C64 C63 -1.4(9) . . . . ?
C16 C59 C64 C63 -175.0(6) . . . . ?
C26 C25 C65 C66 -120.6(6) . . . . ?
C24 C25 C65 C66 61.9(7) . . . . ?
C26 C25 C65 C70 59.6(7) . . . . ?
C24 C25 C65 C70 -117.9(6) . . . . ?
C70 C65 C66 F21 178.7(5) . . . . ?
C25 C65 C66 F21 -1.1(8) . . . . ?
C70 C65 C66 C67 -2.4(8) . . . . ?
C25 C65 C66 C67 177.8(6) . . . . ?
F21 C66 C67 F22 -1.8(8) . . . . ?
C65 C66 C67 F22 179.3(5) . . . . ?
F21 C66 C67 C68 -179.8(5) . . . . ?
C65 C66 C67 C68 1.3(9) . . . . ?
F22 C67 C68 F23 0.7(9) . . . . ?
C66 C67 C68 F23 178.7(6) . . . . ?
F22 C67 C68 C69 -177.3(6) . . . . ?
C66 C67 C68 C69 0.7(10) . . . . ?
F23 C68 C69 F24 1.4(10) . . . . ?
C67 C68 C69 F24 179.3(6) . . . . ?
F23 C68 C69 C70 -179.3(6) . . . . ?
C67 C68 C69 C70 -1.4(10) . . . . ?
F24 C69 C70 F25 -1.9(9) . . . . ?
C68 C69 C70 F25 178.8(6) . . . . ?
F24 C69 C70 C65 179.4(5) . . . . ?
C68 C69 C70 C65 0.1(10) . . . . ?
C66 C65 C70 F25 -177.0(5) . . . . ?
C25 C65 C70 F25 2.9(8) . . . . ?
C66 C65 C70 C69 1.7(9) . . . . ?
C25 C65 C70 C69 -178.5(6) . . . . ?
C31 C30 C71 C72 -111.0(7) . . . . ?
C29 C30 C71 C72 76.2(8) . . . . ?
C31 C30 C71 C76 69.8(9) . . . . ?
C29 C30 C71 C76 -103.0(8) . . . . ?
C76 C71 C72 F26 177.2(7) . . . . ?
C30 C71 C72 F26 -2.0(10) . . . . ?
C76 C71 C72 C73 -2.1(11) . . . . ?
C30 C71 C72 C73 178.7(7) . . . . ?
F26 C72 C73 C74 -177.0(9) . . . . ?
C71 C72 C73 C74 2.3(13) . . . . ?
F26 C72 C73 F27 3.6(11) . . . . ?
C71 C72 C73 F27 -177.1(7) . . . . ?
F27 C73 C74 F28 -0.5(15) . . . . ?
C72 C73 C74 F28 -179.8(8) . . . . ?
F27 C73 C74 C75 177.8(10) . . . . ?
C72 C73 C74 C75 -1.5(17) . . . . ?
C73 C74 C75 F29 -179.9(10) . . . . ?
F28 C74 C75 F29 -1.7(18) . . . . ?
C73 C74 C75 C76 0.7(18) . . . . ?
F28 C74 C75 C76 178.9(9) . . . . ?
F29 C75 C76 F30 0.5(16) . . . . ?
C74 C75 C76 F30 179.9(10) . . . . ?
F29 C75 C76 C71 180.0(9) . . . . ?
C74 C75 C76 C71 -0.7(17) . . . . ?
C72 C71 C76 F30 -179.2(7) . . . . ?
C30 C71 C76 F30 0.1(12) . . . . ?
C72 C71 C76 C75 1.4(13) . . . . ?
C30 C71 C76 C75 -179.4(9) . . . . ?
C34 C35 C77 C82 -48.4(9) . . . . ?
C36 C35 C77 C82 126.2(6) . . . . ?
C34 C35 C77 C78 134.4(7) . . . . ?
C36 C35 C77 C78 -51.0(8) . . . . ?
C82 C77 C78 C79 2.0(10) . . . . ?
C35 C77 C78 C79 179.4(7) . . . . ?
C82 C77 C78 F31 -179.7(6) . . . . ?
C35 C77 C78 F31 -2.3(9) . . . . ?
F31 C78 C79 F32 -0.1(11) . . . . ?
C77 C78 C79 F32 178.2(7) . . . . ?
F31 C78 C79 C80 -179.3(7) . . . . ?
C77 C78 C79 C80 -1.0(12) . . . . ?
C78 C79 C80 F33 -179.1(7) . . . . ?
F32 C79 C80 F33 1.7(13) . . . . ?
C78 C79 C80 C81 -0.7(14) . . . . ?
F32 C79 C80 C81 -179.9(8) . . . . ?
F33 C80 C81 F34 0.1(13) . . . . ?
C79 C80 C81 F34 -178.4(8) . . . . ?
F33 C80 C81 C82 179.7(7) . . . . ?
C79 C80 C81 C82 1.2(13) . . . . ?
F34 C81 C82 F35 1.9(10) . . . . ?
C80 C81 C82 F35 -177.7(7) . . . . ?
F34 C81 C82 C77 179.5(6) . . . . ?
C80 C81 C82 C77 0.0(12) . . . . ?
C78 C77 C82 F35 176.2(6) . . . . ?
C35 C77 C82 F35 -1.2(9) . . . . ?
C78 C77 C82 C81 -1.5(10) . . . . ?
C35 C77 C82 C81 -178.8(6) . . . . ?
O2 C40 C83 C84 67.2(10) . . . . ?
C39 C40 C83 C84 -112.8(8) . . . . ?
O2 C40 C83 C88 -115.8(9) . . . . ?
C39 C40 C83 C88 64.2(9) . . . . ?
C88 C83 C84 F36 179.1(7) . . . . ?
C40 C83 C84 F36 -3.8(10) . . . . ?
C88 C83 C84 C85 0.0(11) . . . . ?
C40 C83 C84 C85 177.1(7) . . . . ?
F36 C84 C85 F37 2.1(12) . . . . ?
C83 C84 C85 F37 -178.7(7) . . . . ?
F36 C84 C85 C86 179.1(7) . . . . ?
C83 C84 C85 C86 -1.7(12) . . . . ?
F37 C85 C86 F38 0.4(12) . . . . ?
C84 C85 C86 F38 -176.7(7) . . . . ?
F37 C85 C86 C87 -179.4(7) . . . . ?
C84 C85 C86 C87 3.6(12) . . . . ?
F38 C86 C87 F39 -0.2(11) . . . . ?
C85 C86 C87 F39 179.6(7) . . . . ?
F38 C86 C87 C88 176.6(7) . . . . ?
C85 C86 C87 C88 -3.6(12) . . . . ?
C84 C83 C88 F40 -177.7(7) . . . . ?
C40 C83 C88 F40 5.3(10) . . . . ?
C84 C83 C88 C87 -0.1(11) . . . . ?
C40 C83 C88 C87 -177.1(7) . . . . ?
F39 C87 C88 F40 -3.7(11) . . . . ?
C86 C87 C88 F40 179.6(7) . . . . ?
F39 C87 C88 C83 178.6(7) . . . . ?
C86 C87 C88 C83 1.9(12) . . . . ?
C92 N9 C90 O4 1.4(13) . . . . ?
C91 N9 C90 O4 -179.1(8) . . . . ?
C94 N10 C93 O5 2.6(12) . . . . ?
C95 N10 C93 O5 178.7(8) . . . . ?
C98 N11 C96 O6 3.1(19) . . . . ?
C97 N11 C96 O6 -178.8(13) . . . . ?
C101 N12 C99 O7 1(3) . . . . ?
C100 N12 C99 O7 -172.4(19) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1430598'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H18 Cu F40 N8 Ni O3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C89.50 H19 Cl Cu F40 N8 Ni O3'
_chemical_formula_weight         2171.83

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   47.886(3)
_cell_length_b                   13.8742(13)
_cell_length_c                   28.061(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.602(2)
_cell_angle_gamma                90
_cell_volume                     16210(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2457
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      46.71

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             8560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.307
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_T_max  0.7091
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26628
_diffrn_reflns_av_unetI/netI     0.2250
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         62.700
_diffrn_reflns_theta_full        62.700
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12994
_reflns_number_gt                3942
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0083P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12994
_refine_ls_number_parameters     1294
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59514(3) 0.71130(10) 0.31554(5) 0.0551(4) Uani 1 1 d . . . . .
Ni1 Ni 0.69762(3) 0.70164(11) 0.32340(6) 0.0492(4) Uani 1 1 d . . . . .
F1 F 0.80526(12) 0.4774(5) 0.4012(2) 0.088(2) Uani 1 1 d . . . . .
F2 F 0.84705(15) 0.3496(6) 0.4710(3) 0.130(3) Uani 1 1 d . . . . .
F3 F 0.83552(17) 0.2572(6) 0.5444(3) 0.142(3) Uani 1 1 d . . . . .
F4 F 0.78136(15) 0.2942(5) 0.5473(2) 0.110(3) Uani 1 1 d . . . . .
F5 F 0.73876(13) 0.4234(4) 0.4780(2) 0.0826(19) Uani 1 1 d . . . . .
F6 F 0.73424(13) 0.7001(4) 0.1646(2) 0.0758(17) Uani 1 1 d . . . . .
F7 F 0.72891(14) 0.6387(5) 0.0715(2) 0.101(2) Uani 1 1 d . . . . .
F8 F 0.68397(14) 0.5029(5) 0.0104(2) 0.104(2) Uani 1 1 d . . . . .
F9 F 0.64624(14) 0.4261(5) 0.0481(2) 0.101(2) Uani 1 1 d . . . . .
F10 F 0.65178(12) 0.4862(4) 0.1429(2) 0.0797(18) Uani 1 1 d . . . . .
F11 F 0.64063(14) 1.0365(5) 0.2919(3) 0.103(2) Uani 1 1 d . . . . .
F12 F 0.62562(16) 1.2193(5) 0.2598(3) 0.132(3) Uani 1 1 d . . . . .
F13 F 0.65952(19) 1.3185(5) 0.2232(3) 0.141(3) Uani 1 1 d . . . . .
F14 F 0.71223(18) 1.2359(5) 0.2249(3) 0.126(3) Uani 1 1 d . . . . .
F15 F 0.72693(15) 1.0529(4) 0.2574(3) 0.090(2) Uani 1 1 d . . . . .
F16 F 0.64452(13) 0.8738(4) 0.4327(2) 0.088(2) Uani 1 1 d . . . . .
F17 F 0.63747(16) 0.9070(6) 0.5197(3) 0.130(3) Uani 1 1 d . . . . .
F18 F 0.67508(18) 0.8130(6) 0.6146(3) 0.158(4) Uani 1 1 d . . . . .
F19 F 0.72135(18) 0.6866(6) 0.6235(2) 0.142(4) Uani 1 1 d . . . . .
F20 F 0.72754(14) 0.6557(5) 0.5343(2) 0.096(2) Uani 1 1 d . . . . .
F21 F 0.52258(14) 0.7701(5) 0.1020(3) 0.110(3) Uani 1 1 d . U . . .
F22 F 0.5045(2) 0.8572(7) 0.0052(3) 0.206(5) Uani 1 1 d . U . . .
F23 F 0.5450(3) 0.9896(7) -0.0019(3) 0.217(5) Uani 1 1 d . U . . .
F24 F 0.6019(2) 1.0308(6) 0.0854(4) 0.178(4) Uani 1 1 d . U . . .
F25 F 0.61754(16) 0.9509(5) 0.1810(3) 0.117(3) Uani 1 1 d . U . . .
F26 F 0.51209(13) 0.9083(4) 0.3650(2) 0.0832(19) Uani 1 1 d . . . . .
F27 F 0.49271(15) 1.0710(5) 0.3903(2) 0.105(2) Uani 1 1 d . . . . .
F28 F 0.52780(17) 1.2338(5) 0.4113(3) 0.132(3) Uani 1 1 d . . . . .
F29 F 0.58441(18) 1.2289(5) 0.4098(3) 0.148(3) Uani 1 1 d . . . . .
F30 F 0.60519(16) 1.0663(5) 0.3888(3) 0.110(3) Uani 1 1 d . . . . .
F31 F 0.51979(12) 0.5481(5) 0.4016(2) 0.090(2) Uani 1 1 d . . . . .
F32 F 0.51289(15) 0.4342(6) 0.4728(2) 0.115(3) Uani 1 1 d . . . . .
F33 F 0.56079(17) 0.3171(5) 0.5398(2) 0.125(3) Uani 1 1 d . . . . .
F34 F 0.61495(17) 0.3066(5) 0.5346(3) 0.130(3) Uani 1 1 d . . . . .
F35 F 0.62170(13) 0.4159(5) 0.4599(2) 0.095(2) Uani 1 1 d . . . . .
F36 F 0.54809(15) 0.5183(5) 0.1497(3) 0.108(2) Uani 1 1 d . . . . .
F37 F 0.57096(18) 0.4627(6) 0.0833(3) 0.150(3) Uani 1 1 d . . . . .
F38 F 0.5825(2) 0.2745(7) 0.0754(3) 0.180(4) Uani 1 1 d . . . . .
F39 F 0.57099(19) 0.1433(6) 0.1334(3) 0.156(3) Uani 1 1 d . . . . .
F40 F 0.54775(16) 0.1969(5) 0.1997(3) 0.108(2) Uani 1 1 d . . . . .
N1 N 0.71421(15) 0.5922(5) 0.3067(3) 0.0467(19) Uani 1 1 d . . . . .
N2 N 0.69641(17) 0.7708(5) 0.2646(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.69512(17) 0.8142(6) 0.3571(3) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.67766(15) 0.6312(5) 0.3576(3) 0.0437(18) Uani 1 1 d . . . . .
N5 N 0.61039(16) 0.6868(5) 0.2655(3) 0.049(2) Uani 1 1 d . . . . .
N6 N 0.57796(17) 0.8353(5) 0.2840(3) 0.051(2) Uani 1 1 d . . . . .
N7 N 0.57923(16) 0.7202(6) 0.3662(3) 0.053(2) Uani 1 1 d . . . . .
N8 N 0.55157(16) 0.4555(5) 0.3058(3) 0.057(2) Uani 1 1 d . . . . .
H8N H 0.5342 0.4435 0.3066 0.068 Uiso 1 1 calc R U . . .
O1 O 0.74722(14) 0.6084(5) 0.4242(2) 0.0628(19) Uani 1 1 d . . . . .
O2 O 0.50612(15) 0.3751(6) 0.1991(3) 0.085(2) Uani 1 1 d . . . . .
O3 O 0.65832(13) 0.4767(4) 0.3113(2) 0.0504(16) Uani 1 1 d . . . . .
C1 C 0.7478(2) 0.5342(7) 0.4003(3) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.7314(2) 0.5197(7) 0.3428(4) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.7359(2) 0.4425(8) 0.3149(4) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.7464 0.3847 0.3300 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7215(2) 0.4698(7) 0.2605(4) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.7204 0.4328 0.2320 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7088(2) 0.5634(7) 0.2554(4) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.6972(2) 0.6313(7) 0.2111(4) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.6920(2) 0.7243(7) 0.2165(4) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.6815(2) 0.8004(7) 0.1749(4) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.6761 0.7906 0.1385 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6808(2) 0.8860(7) 0.1964(4) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.6754 0.9454 0.1788 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6903(2) 0.8660(7) 0.2531(4) 0.059(3) Uani 1 1 d . . . . .
C11 C 0.6920(2) 0.9357(6) 0.2920(3) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.6974(2) 0.9074(7) 0.3432(4) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.7038(2) 0.9709(7) 0.3889(3) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.7063 1.0375 0.3899 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7055(2) 0.9151(7) 0.4294(4) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.7105 0.9354 0.4643 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6980(2) 0.8165(8) 0.4083(4) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.6896(2) 0.7445(7) 0.4314(3) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.6739(2) 0.6606(7) 0.3989(3) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.64625(19) 0.6150(6) 0.3983(3) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.6405 0.6222 0.4253 0.063 Uiso 1 1 calc R U . . .
C19 C 0.63047(19) 0.5613(6) 0.3531(3) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.6495(2) 0.5657(6) 0.3227(3) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.62988(19) 0.6153(7) 0.2681(3) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.62954(19) 0.6051(7) 0.2184(3) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.6406 0.5591 0.2100 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6100(2) 0.6755(7) 0.1844(3) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.6052 0.6858 0.1484 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5980(2) 0.7311(7) 0.2140(3) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.5804(2) 0.8158(7) 0.1990(3) 0.055(3) Uani 1 1 d . . . . .
C26 C 0.5718(2) 0.8662(8) 0.2330(4) 0.064(3) Uani 1 1 d . . . . .
C27 C 0.5583(2) 0.9622(7) 0.2245(4) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.5526 1.0010 0.1940 0.081 Uiso 1 1 calc R U . . .
C28 C 0.5554(2) 0.9855(8) 0.2685(4) 0.080(4) Uani 1 1 d . . . . .
H28 H 0.5467 1.0419 0.2737 0.096 Uiso 1 1 calc R U . . .
C29 C 0.5685(2) 0.9046(7) 0.3061(4) 0.066(3) Uani 1 1 d . . . . .
C30 C 0.5685(2) 0.8928(7) 0.3563(4) 0.058(3) Uani 1 1 d . . . . .
C31 C 0.5744(2) 0.8079(7) 0.3844(3) 0.053(3) Uani 1 1 d . . . . .
C32 C 0.5732(2) 0.7911(7) 0.4345(3) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.5708 0.8382 0.4558 0.073 Uiso 1 1 calc R U . . .
C33 C 0.57611(19) 0.6968(7) 0.4447(3) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.5766 0.6669 0.4747 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5784(2) 0.6484(7) 0.4003(3) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.5763(2) 0.5518(7) 0.3912(3) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.5766(2) 0.5071(6) 0.3445(3) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.6006(2) 0.5100(6) 0.3284(3) 0.048(2) Uani 1 1 d . . . . .
C38 C 0.5878(2) 0.4582(6) 0.2791(3) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.5982 0.4481 0.2591 0.063 Uiso 1 1 calc R U . . .
C39 C 0.5576(2) 0.4244(7) 0.2646(4) 0.054(3) Uani 1 1 d . . . . .
C40 C 0.5340(2) 0.3853(8) 0.2127(4) 0.063(3) Uani 1 1 d . . . . .
C41 C 0.7701(2) 0.4542(7) 0.4353(4) 0.058(3) Uani 1 1 d . . . . .
C42 C 0.7986(3) 0.4319(8) 0.4373(4) 0.071(3) Uani 1 1 d . . . . .
C43 C 0.8202(3) 0.3650(9) 0.4728(5) 0.088(4) Uani 1 1 d . . . . .
C44 C 0.8141(4) 0.3192(11) 0.5098(6) 0.105(5) Uani 1 1 d . . . . .
C45 C 0.7870(3) 0.3393(9) 0.5105(4) 0.070(3) Uani 1 1 d . . . . .
C46 C 0.7651(3) 0.4057(8) 0.4738(4) 0.068(3) Uani 1 1 d . . . . .
C47 C 0.6933(2) 0.5939(7) 0.1582(4) 0.061(3) Uani 1 1 d . . . . .
C48 C 0.7120(2) 0.6318(8) 0.1374(4) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.7092(3) 0.6009(9) 0.0880(4) 0.068(3) Uani 1 1 d . . . . .
C50 C 0.6872(3) 0.5313(9) 0.0591(4) 0.071(4) Uani 1 1 d . . . . .
C51 C 0.6686(2) 0.4946(8) 0.0782(4) 0.066(3) Uani 1 1 d . . . . .
C52 C 0.6716(2) 0.5250(8) 0.1272(4) 0.063(3) Uani 1 1 d . . . . .
C53 C 0.6849(3) 1.0364(7) 0.2755(4) 0.060(3) Uani 1 1 d . . . . .
C54 C 0.6598(3) 1.0841(8) 0.2767(5) 0.074(3) Uani 1 1 d . . . . .
C55 C 0.6512(3) 1.1779(10) 0.2601(5) 0.085(4) Uani 1 1 d . . . . .
C56 C 0.6679(3) 1.2279(9) 0.2404(5) 0.090(4) Uani 1 1 d . . . . .
C57 C 0.6942(3) 1.1882(8) 0.2411(4) 0.078(4) Uani 1 1 d . . . . .
C58 C 0.7015(3) 1.0929(8) 0.2576(4) 0.073(3) Uani 1 1 d . . . . .
C59 C 0.6861(2) 0.7630(7) 0.4805(4) 0.055(3) Uani 1 1 d . . . . .
C60 C 0.6640(2) 0.8266(8) 0.4797(4) 0.066(3) Uani 1 1 d . . . . .
C61 C 0.6607(3) 0.8424(10) 0.5256(6) 0.091(4) Uani 1 1 d . . . . .
C62 C 0.6800(4) 0.7921(12) 0.5722(5) 0.096(5) Uani 1 1 d . . . . .
C63 C 0.7031(3) 0.7296(12) 0.5784(5) 0.104(5) Uani 1 1 d . . . . .
C64 C 0.7049(3) 0.7193(8) 0.5299(4) 0.073(3) Uani 1 1 d . . . . .
C65 C 0.5696(3) 0.8574(8) 0.1427(4) 0.070(3) Uani 1 1 d . U . . .
C66 C 0.5421(3) 0.8350(10) 0.0977(5) 0.089(4) Uani 1 1 d . U . . .
C67 C 0.5313(4) 0.8785(12) 0.0474(6) 0.118(5) Uani 1 1 d . U . . .
C68 C 0.5535(5) 0.9441(13) 0.0467(5) 0.127(5) Uani 1 1 d . U . . .
C69 C 0.5813(4) 0.9674(10) 0.0875(6) 0.109(4) Uani 1 1 d . U . . .
C70 C 0.5903(3) 0.9231(8) 0.1379(4) 0.071(3) Uani 1 1 d . U . . .
C71 C 0.5602(3) 0.9801(8) 0.3764(4) 0.062(3) Uani 1 1 d . . . . .
C72 C 0.5314(3) 0.9857(7) 0.3775(4) 0.059(3) Uani 1 1 d . . . . .
C73 C 0.5212(3) 1.0725(10) 0.3890(4) 0.082(4) Uani 1 1 d . . . . .
C74 C 0.5386(3) 1.1514(10) 0.4016(5) 0.091(4) Uani 1 1 d . . . . .
C75 C 0.5659(3) 1.1511(10) 0.3987(6) 0.096(4) Uani 1 1 d . . . . .
C76 C 0.5768(4) 1.0639(10) 0.3889(5) 0.094(4) Uani 1 1 d . . . . .
C77 C 0.5711(2) 0.4864(6) 0.4282(4) 0.047(2) Uani 1 1 d . . . . .
C78 C 0.5437(2) 0.4873(8) 0.4339(4) 0.066(3) Uani 1 1 d . . . . .
C79 C 0.5406(3) 0.4290(10) 0.4716(5) 0.080(4) Uani 1 1 d . . . . .
C80 C 0.5655(3) 0.3728(9) 0.5047(4) 0.075(4) Uani 1 1 d . . . . .
C81 C 0.5920(4) 0.3671(10) 0.5021(5) 0.097(5) Uani 1 1 d . . . . .
C82 C 0.5944(3) 0.4219(8) 0.4626(4) 0.069(3) Uani 1 1 d . . . . .
C83 C 0.5466(2) 0.3587(8) 0.1754(4) 0.055(3) Uani 1 1 d . . . . .
C84 C 0.5529(3) 0.4239(9) 0.1451(5) 0.076(4) Uani 1 1 d . . . . .
C85 C 0.5645(3) 0.3928(13) 0.1105(5) 0.102(5) Uani 1 1 d . . . . .
C86 C 0.5707(4) 0.3008(13) 0.1070(6) 0.114(5) Uani 1 1 d . . . . .
C87 C 0.5639(3) 0.2353(10) 0.1367(6) 0.097(5) Uani 1 1 d . . . . .
C88 C 0.5527(2) 0.2652(8) 0.1702(4) 0.069(3) Uani 1 1 d . . . . .
C89 C 0.67346(19) 0.4118(6) 0.3576(3) 0.065(3) Uani 1 1 d . . . . .
H89A H 0.6869 0.4479 0.3902 0.098 Uiso 1 1 calc R U . . .
H89B H 0.6863 0.3657 0.3514 0.098 Uiso 1 1 calc R U . . .
H89C H 0.6573 0.3786 0.3619 0.098 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48487(9) 0.6571(3) 0.28326(13) 0.1380(15) Uani 1 1 d . . . . .
C90 C 0.5000 0.7274(11) 0.2500 0.099(6) Uani 1 2 d S T P . .
H90A H 0.5169 0.7685 0.2765 0.119 Uiso 0.5 1 calc R U P . .
H90B H 0.4831 0.7685 0.2235 0.119 Uiso 0.5 1 calc R U 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
Cu1 N5 1.907(7) . ?
Cu1 N7 1.921(7) . ?
Cu1 N6 1.924(7) . ?
Ni1 N3 1.860(7) . ?
Ni1 N1 1.877(7) . ?
Ni1 N2 1.885(7) . ?
Ni1 N4 1.923(7) . ?
F1 C42 1.357(11) . ?
F2 C43 1.328(12) . ?
F3 C44 1.324(13) . ?
F4 C45 1.343(12) . ?
F5 C46 1.345(11) . ?
F6 C48 1.347(10) . ?
F7 C49 1.349(11) . ?
F8 C50 1.356(9) . ?
F9 C51 1.367(10) . ?
F10 C52 1.340(10) . ?
F11 C54 1.361(12) . ?
F12 C55 1.348(13) . ?
F13 C56 1.335(13) . ?
F14 C57 1.335(12) . ?
F15 C58 1.340(11) . ?
F16 C60 1.349(10) . ?
F17 C61 1.374(12) . ?
F18 C62 1.351(13) . ?
F19 C63 1.276(14) . ?
F20 C64 1.354(12) . ?
F21 C66 1.346(13) . ?
F22 C67 1.278(14) . ?
F23 C68 1.368(14) . ?
F24 C69 1.345(15) . ?
F25 C70 1.325(11) . ?
F26 C72 1.345(10) . ?
F27 C73 1.383(12) . ?
F28 C74 1.336(12) . ?
F29 C75 1.333(13) . ?
F30 C76 1.362(13) . ?
F31 C78 1.348(10) . ?
F32 C79 1.344(12) . ?
F33 C80 1.355(11) . ?
F34 C81 1.323(13) . ?
F35 C82 1.351(11) . ?
F36 C84 1.347(12) . ?
F37 C85 1.360(14) . ?
F38 C86 1.316(15) . ?
F39 C87 1.336(13) . ?
F40 C88 1.356(11) . ?
N1 C2 1.377(10) . ?
N1 C5 1.387(10) . ?
N2 C10 1.356(11) . ?
N2 C7 1.415(10) . ?
N3 C12 1.370(11) . ?
N3 C15 1.372(10) . ?
N4 C17 1.323(9) . ?
N4 C20 1.514(9) . ?
N5 C21 1.339(10) . ?
N5 C24 1.403(10) . ?
N6 C29 1.339(11) . ?
N6 C26 1.379(10) . ?
N7 C31 1.382(10) . ?
N7 C34 1.395(11) . ?
N8 C36 1.359(9) . ?
N8 C39 1.389(9) . ?
N8 H8N 0.8600 . ?
O1 C1 1.236(10) . ?
O2 C40 1.201(9) . ?
O3 C20 1.392(9) . ?
O3 C89 1.446(8) . ?
C1 C2 1.416(10) . ?
C1 C41 1.518(12) . ?
C2 C3 1.403(12) . ?
C3 C4 1.383(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.436(11) . ?
C6 C7 1.338(12) . ?
C6 C47 1.493(11) . ?
C7 C8 1.466(11) . ?
C8 C9 1.341(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.448(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.430(11) . ?
C11 C12 1.385(11) . ?
C11 C53 1.458(12) . ?
C12 C13 1.460(11) . ?
C13 C14 1.344(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.464(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(12) . ?
C16 C17 1.441(11) . ?
C16 C59 1.490(11) . ?
C17 C18 1.459(11) . ?
C18 C19 1.337(10) . ?
C18 H18 0.9300 . ?
C19 C37 1.432(10) . ?
C19 C20 1.528(10) . ?
C20 C21 1.511(10) . ?
C21 C22 1.394(10) . ?
C22 C23 1.363(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.446(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(11) . ?
C25 C26 1.396(12) . ?
C25 C65 1.514(12) . ?
C26 C27 1.450(12) . ?
C27 C28 1.348(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.455(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.415(12) . ?
C30 C31 1.368(12) . ?
C30 C71 1.473(12) . ?
C31 C32 1.454(11) . ?
C32 C33 1.331(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.464(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(12) . ?
C35 C36 1.458(11) . ?
C35 C77 1.488(11) . ?
C36 C37 1.427(11) . ?
C37 C38 1.402(10) . ?
C38 C39 1.377(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.438(11) . ?
C40 C83 1.490(11) . ?
C41 C42 1.375(13) . ?
C41 C46 1.390(13) . ?
C42 C43 1.380(13) . ?
C43 C44 1.368(17) . ?
C44 C45 1.338(16) . ?
C45 C46 1.394(13) . ?
C47 C52 1.364(12) . ?
C47 C48 1.391(12) . ?
C48 C49 1.392(12) . ?
C49 C50 1.363(13) . ?
C50 C51 1.346(13) . ?
C51 C52 1.374(12) . ?
C53 C58 1.375(14) . ?
C53 C54 1.388(13) . ?
C54 C55 1.376(15) . ?
C55 C56 1.365(17) . ?
C56 C57 1.364(16) . ?
C57 C58 1.389(14) . ?
C59 C60 1.368(12) . ?
C59 C64 1.368(12) . ?
C60 C61 1.390(13) . ?
C61 C62 1.363(16) . ?
C62 C63 1.349(18) . ?
C63 C64 1.413(15) . ?
C65 C66 1.336(13) . ?
C65 C70 1.399(14) . ?
C66 C67 1.380(16) . ?
C67 C68 1.41(2) . ?
C68 C69 1.295(19) . ?
C69 C70 1.402(15) . ?
C71 C76 1.353(15) . ?
C71 C72 1.397(13) . ?
C72 C73 1.395(14) . ?
C73 C74 1.315(16) . ?
C74 C75 1.349(16) . ?
C75 C76 1.397(15) . ?
C77 C82 1.383(12) . ?
C77 C78 1.401(12) . ?
C78 C79 1.396(13) . ?
C79 C80 1.341(15) . ?
C80 C81 1.312(16) . ?
C81 C82 1.393(15) . ?
C83 C88 1.354(13) . ?
C83 C84 1.374(14) . ?
C84 C85 1.404(16) . ?
C85 C86 1.325(18) . ?
C86 C87 1.378(18) . ?
C87 C88 1.354(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
Cl1 C90 1.737(9) . ?
C90 Cl1 1.737(8) 2_655 ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?

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 Cu1 N7 173.4(3) . . ?
N5 Cu1 N6 93.0(3) . . ?
N7 Cu1 N6 92.7(3) . . ?
N3 Ni1 N1 161.3(3) . . ?
N3 Ni1 N2 92.1(3) . . ?
N1 Ni1 N2 91.5(3) . . ?
N3 Ni1 N4 90.0(3) . . ?
N1 Ni1 N4 95.1(3) . . ?
N2 Ni1 N4 152.6(3) . . ?
C2 N1 C5 106.9(8) . . ?
C2 N1 Ni1 125.5(6) . . ?
C5 N1 Ni1 127.3(6) . . ?
C10 N2 C7 107.7(8) . . ?
C10 N2 Ni1 127.8(7) . . ?
C7 N2 Ni1 121.9(6) . . ?
C12 N3 C15 107.1(8) . . ?
C12 N3 Ni1 127.8(7) . . ?
C15 N3 Ni1 123.6(7) . . ?
C17 N4 C20 106.8(7) . . ?
C17 N4 Ni1 126.7(6) . . ?
C20 N4 Ni1 119.0(5) . . ?
C21 N5 C24 108.1(8) . . ?
C21 N5 Cu1 127.0(6) . . ?
C24 N5 Cu1 123.9(6) . . ?
C29 N6 C26 108.1(8) . . ?
C29 N6 Cu1 126.5(7) . . ?
C26 N6 Cu1 125.3(7) . . ?
C31 N7 C34 108.0(8) . . ?
C31 N7 Cu1 121.9(7) . . ?
C34 N7 Cu1 128.2(6) . . ?
C36 N8 C39 111.4(8) . . ?
C36 N8 H8N 124.3 . . ?
C39 N8 H8N 124.3 . . ?
C20 O3 C89 114.9(6) . . ?
O1 C1 C2 126.1(9) . . ?
O1 C1 C41 117.0(8) . . ?
C2 C1 C41 116.7(9) . . ?
N1 C2 C3 110.3(8) . . ?
N1 C2 C1 121.8(9) . . ?
C3 C2 C1 126.4(9) . . ?
C4 C3 C2 106.1(9) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
C3 C4 C5 108.5(9) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
N1 C5 C4 108.1(8) . . ?
N1 C5 C6 120.3(9) . . ?
C4 C5 C6 130.7(9) . . ?
C7 C6 C5 123.3(9) . . ?
C7 C6 C47 120.6(9) . . ?
C5 C6 C47 116.0(9) . . ?
C6 C7 N2 126.9(9) . . ?
C6 C7 C8 127.9(9) . . ?
N2 C7 C8 105.2(8) . . ?
C9 C8 C7 110.7(9) . . ?
C9 C8 H8 124.6 . . ?
C7 C8 H8 124.6 . . ?
C8 C9 C10 105.1(9) . . ?
C8 C9 H9 127.4 . . ?
C10 C9 H9 127.4 . . ?
N2 C10 C11 123.6(9) . . ?
N2 C10 C9 111.2(9) . . ?
C11 C10 C9 125.2(9) . . ?
C12 C11 C10 120.7(9) . . ?
C12 C11 C53 119.8(9) . . ?
C10 C11 C53 119.3(8) . . ?
N3 C12 C11 124.3(10) . . ?
N3 C12 C13 109.3(9) . . ?
C11 C12 C13 126.2(10) . . ?
C14 C13 C12 107.1(9) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C13 C14 C15 107.2(9) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
C16 C15 N3 125.6(10) . . ?
C16 C15 C14 124.4(9) . . ?
N3 C15 C14 108.9(9) . . ?
C15 C16 C17 118.5(9) . . ?
C15 C16 C59 120.7(9) . . ?
C17 C16 C59 117.5(9) . . ?
N4 C17 C16 123.3(9) . . ?
N4 C17 C18 111.8(8) . . ?
C16 C17 C18 123.1(9) . . ?
C19 C18 C17 109.7(8) . . ?
C19 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
C18 C19 C37 134.2(9) . . ?
C18 C19 C20 107.0(8) . . ?
C37 C19 C20 118.6(7) . . ?
O3 C20 C21 106.2(7) . . ?
O3 C20 N4 114.0(7) . . ?
C21 C20 N4 107.0(7) . . ?
O3 C20 C19 115.1(7) . . ?
C21 C20 C19 109.9(7) . . ?
N4 C20 C19 104.4(6) . . ?
N5 C21 C22 110.9(8) . . ?
N5 C21 C20 117.4(7) . . ?
C22 C21 C20 131.5(9) . . ?
C23 C22 C21 107.0(9) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 108.1(8) . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
C25 C24 N5 124.7(9) . . ?
C25 C24 C23 129.4(9) . . ?
N5 C24 C23 105.7(8) . . ?
C24 C25 C26 123.8(9) . . ?
C24 C25 C65 118.8(9) . . ?
C26 C25 C65 117.3(9) . . ?
N6 C26 C25 124.7(10) . . ?
N6 C26 C27 107.8(9) . . ?
C25 C26 C27 127.3(9) . . ?
C28 C27 C26 108.0(9) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
C27 C28 C29 106.1(10) . . ?
C27 C28 H28 127.0 . . ?
C29 C28 H28 127.0 . . ?
N6 C29 C30 122.9(10) . . ?
N6 C29 C28 109.9(9) . . ?
C30 C29 C28 126.8(10) . . ?
C31 C30 C29 124.9(9) . . ?
C31 C30 C71 120.3(9) . . ?
C29 C30 C71 114.8(9) . . ?
C30 C31 N7 124.7(9) . . ?
C30 C31 C32 126.9(9) . . ?
N7 C31 C32 108.0(8) . . ?
C33 C32 C31 108.3(9) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
C32 C33 C34 108.2(8) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
C35 C34 N7 126.8(9) . . ?
C35 C34 C33 125.7(10) . . ?
N7 C34 C33 107.1(8) . . ?
C34 C35 C36 123.8(9) . . ?
C34 C35 C77 119.5(9) . . ?
C36 C35 C77 116.5(8) . . ?
N8 C36 C37 107.0(8) . . ?
N8 C36 C35 123.1(8) . . ?
C37 C36 C35 129.8(8) . . ?
C38 C37 C36 105.5(8) . . ?
C38 C37 C19 125.4(8) . . ?
C36 C37 C19 128.9(8) . . ?
C39 C38 C37 110.6(9) . . ?
C39 C38 H38 124.7 . . ?
C37 C38 H38 124.7 . . ?
C38 C39 N8 105.5(8) . . ?
C38 C39 C40 127.8(9) . . ?
N8 C39 C40 125.3(8) . . ?
O2 C40 C39 124.1(9) . . ?
O2 C40 C83 121.3(9) . . ?
C39 C40 C83 114.6(8) . . ?
C42 C41 C46 114.1(10) . . ?
C42 C41 C1 124.0(10) . . ?
C46 C41 C1 121.4(10) . . ?
F1 C42 C41 117.3(10) . . ?
F1 C42 C43 118.9(11) . . ?
C41 C42 C43 123.8(12) . . ?
F2 C43 C44 122.0(12) . . ?
F2 C43 C42 118.3(14) . . ?
C44 C43 C42 119.7(12) . . ?
F3 C44 C45 122.1(15) . . ?
F3 C44 C43 118.6(14) . . ?
C45 C44 C43 119.3(14) . . ?
C44 C45 F4 118.6(13) . . ?
C44 C45 C46 120.5(13) . . ?
F4 C45 C46 120.9(12) . . ?
F5 C46 C41 120.6(10) . . ?
F5 C46 C45 116.7(11) . . ?
C41 C46 C45 122.6(11) . . ?
C52 C47 C48 116.3(9) . . ?
C52 C47 C6 124.0(10) . . ?
C48 C47 C6 119.7(9) . . ?
F6 C48 C47 121.4(9) . . ?
F6 C48 C49 116.2(10) . . ?
C47 C48 C49 122.4(10) . . ?
F7 C49 C50 122.5(10) . . ?
F7 C49 C48 118.9(11) . . ?
C50 C49 C48 118.5(11) . . ?
C51 C50 F8 121.6(11) . . ?
C51 C50 C49 120.0(10) . . ?
F8 C50 C49 118.4(11) . . ?
C50 C51 F9 119.1(10) . . ?
C50 C51 C52 121.3(11) . . ?
F9 C51 C52 119.6(10) . . ?
F10 C52 C47 120.7(10) . . ?
F10 C52 C51 117.7(10) . . ?
C47 C52 C51 121.5(11) . . ?
C58 C53 C54 113.7(10) . . ?
C58 C53 C11 125.2(11) . . ?
C54 C53 C11 121.1(11) . . ?
F11 C54 C55 115.5(12) . . ?
F11 C54 C53 120.2(11) . . ?
C55 C54 C53 124.2(13) . . ?
F12 C55 C56 119.6(13) . . ?
F12 C55 C54 121.6(14) . . ?
C56 C55 C54 118.7(14) . . ?
F13 C56 C57 119.7(15) . . ?
F13 C56 C55 119.5(14) . . ?
C57 C56 C55 120.7(13) . . ?
F14 C57 C56 122.9(12) . . ?
F14 C57 C58 119.1(14) . . ?
C56 C57 C58 118.0(13) . . ?
F15 C58 C53 117.1(11) . . ?
F15 C58 C57 118.3(12) . . ?
C53 C58 C57 124.6(12) . . ?
C60 C59 C64 114.9(10) . . ?
C60 C59 C16 122.4(10) . . ?
C64 C59 C16 122.7(11) . . ?
F16 C60 C59 119.0(10) . . ?
F16 C60 C61 119.2(11) . . ?
C59 C60 C61 121.8(11) . . ?
C62 C61 F17 125.0(13) . . ?
C62 C61 C60 118.4(12) . . ?
F17 C61 C60 116.6(13) . . ?
C63 C62 F18 120.9(14) . . ?
C63 C62 C61 125.2(14) . . ?
F18 C62 C61 113.9(15) . . ?
F19 C63 C62 123.0(14) . . ?
F19 C63 C64 124.8(15) . . ?
C62 C63 C64 112.2(14) . . ?
F20 C64 C59 118.7(11) . . ?
F20 C64 C63 113.8(12) . . ?
C59 C64 C63 127.5(13) . . ?
C66 C65 C70 118.3(12) . . ?
C66 C65 C25 124.4(12) . . ?
C70 C65 C25 117.2(10) . . ?
C65 C66 F21 118.4(12) . . ?
C65 C66 C67 124.1(15) . . ?
F21 C66 C67 117.3(14) . . ?
F22 C67 C66 123.0(18) . . ?
F22 C67 C68 123.7(16) . . ?
C66 C67 C68 113.2(15) . . ?
C69 C68 F23 115.8(19) . . ?
C69 C68 C67 126.9(16) . . ?
F23 C68 C67 117.2(16) . . ?
C68 C69 F24 125.4(16) . . ?
C68 C69 C70 116.9(16) . . ?
F24 C69 C70 117.7(15) . . ?
F25 C70 C65 121.7(11) . . ?
F25 C70 C69 117.8(13) . . ?
C65 C70 C69 120.3(13) . . ?
C76 C71 C72 113.9(11) . . ?
C76 C71 C30 124.9(11) . . ?
C72 C71 C30 120.8(11) . . ?
F26 C72 C73 118.4(11) . . ?
F26 C72 C71 120.6(10) . . ?
C73 C72 C71 121.0(11) . . ?
C74 C73 F27 120.5(12) . . ?
C74 C73 C72 122.2(13) . . ?
F27 C73 C72 117.2(13) . . ?
C73 C74 F28 120.7(14) . . ?
C73 C74 C75 119.0(13) . . ?
F28 C74 C75 119.9(14) . . ?
F29 C75 C74 122.4(14) . . ?
F29 C75 C76 118.4(13) . . ?
C74 C75 C76 118.8(14) . . ?
C71 C76 F30 118.6(12) . . ?
C71 C76 C75 124.5(14) . . ?
F30 C76 C75 116.7(13) . . ?
C82 C77 C78 113.7(10) . . ?
C82 C77 C35 121.8(9) . . ?
C78 C77 C35 124.4(10) . . ?
F31 C78 C79 120.0(11) . . ?
F31 C78 C77 117.4(10) . . ?
C79 C78 C77 122.6(11) . . ?
C80 C79 F32 124.3(13) . . ?
C80 C79 C78 118.1(12) . . ?
F32 C79 C78 117.6(12) . . ?
C81 C80 C79 123.4(13) . . ?
C81 C80 F33 121.3(14) . . ?
C79 C80 F33 115.2(13) . . ?
C80 C81 F34 119.8(14) . . ?
C80 C81 C82 118.2(13) . . ?
F34 C81 C82 121.9(14) . . ?
F35 C82 C77 118.0(11) . . ?
F35 C82 C81 118.2(12) . . ?
C77 C82 C81 123.8(12) . . ?
C88 C83 C84 115.8(11) . . ?
C88 C83 C40 120.0(11) . . ?
C84 C83 C40 124.1(11) . . ?
F36 C84 C83 118.7(12) . . ?
F36 C84 C85 120.7(13) . . ?
C83 C84 C85 120.7(12) . . ?
C86 C85 F37 121.5(15) . . ?
C86 C85 C84 121.9(15) . . ?
F37 C85 C84 116.5(15) . . ?
F38 C86 C85 120.3(17) . . ?
F38 C86 C87 122.3(16) . . ?
C85 C86 C87 117.4(16) . . ?
F39 C87 C88 122.8(15) . . ?
F39 C87 C86 116.3(14) . . ?
C88 C87 C86 120.7(14) . . ?
C83 C88 C87 123.4(13) . . ?
C83 C88 F40 119.2(10) . . ?
C87 C88 F40 117.3(12) . . ?
O3 C89 H89A 109.5 . . ?
O3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Cl1 C90 Cl1 111.7(9) . 2_655 ?
Cl1 C90 H90A 109.3 . . ?
Cl1 C90 H90A 109.3 2_655 . ?
Cl1 C90 H90B 109.3 . . ?
Cl1 C90 H90B 109.3 2_655 . ?
H90A C90 H90B 108.0 . . ?

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
N3 Ni1 N1 C2 56.0(14) . . . . ?
N2 Ni1 N1 C2 157.1(7) . . . . ?
N4 Ni1 N1 C2 -49.4(7) . . . . ?
N3 Ni1 N1 C5 -131.5(10) . . . . ?
N2 Ni1 N1 C5 -30.4(8) . . . . ?
N4 Ni1 N1 C5 123.0(7) . . . . ?
N3 Ni1 N2 C10 -9.3(9) . . . . ?
N1 Ni1 N2 C10 -171.0(8) . . . . ?
N4 Ni1 N2 C10 84.7(11) . . . . ?
N3 Ni1 N2 C7 -168.8(7) . . . . ?
N1 Ni1 N2 C7 29.5(7) . . . . ?
N4 Ni1 N2 C7 -74.8(10) . . . . ?
N1 Ni1 N3 C12 91.9(13) . . . . ?
N2 Ni1 N3 C12 -9.1(9) . . . . ?
N4 Ni1 N3 C12 -161.8(9) . . . . ?
N1 Ni1 N3 C15 -72.5(14) . . . . ?
N2 Ni1 N3 C15 -173.5(8) . . . . ?
N4 Ni1 N3 C15 33.8(8) . . . . ?
C5 N1 C2 C3 -2.7(11) . . . . ?
Ni1 N1 C2 C3 171.1(6) . . . . ?
C5 N1 C2 C1 164.4(9) . . . . ?
Ni1 N1 C2 C1 -21.9(13) . . . . ?
O1 C1 C2 N1 4.1(17) . . . . ?
C41 C1 C2 N1 -170.6(8) . . . . ?
O1 C1 C2 C3 168.9(10) . . . . ?
C41 C1 C2 C3 -5.8(16) . . . . ?
N1 C2 C3 C4 1.1(12) . . . . ?
C1 C2 C3 C4 -165.2(9) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C2 N1 C5 C4 3.1(10) . . . . ?
Ni1 N1 C5 C4 -170.5(6) . . . . ?
C2 N1 C5 C6 -167.2(9) . . . . ?
Ni1 N1 C5 C6 19.3(13) . . . . ?
C3 C4 C5 N1 -2.5(11) . . . . ?
C3 C4 C5 C6 166.4(10) . . . . ?
N1 C5 C6 C7 1.9(16) . . . . ?
C4 C5 C6 C7 -165.9(10) . . . . ?
N1 C5 C6 C47 177.8(8) . . . . ?
C4 C5 C6 C47 10.1(16) . . . . ?
C5 C6 C7 N2 -0.4(17) . . . . ?
C47 C6 C7 N2 -176.2(9) . . . . ?
C5 C6 C7 C8 177.4(9) . . . . ?
C47 C6 C7 C8 1.6(17) . . . . ?
C10 N2 C7 C6 176.2(10) . . . . ?
Ni1 N2 C7 C6 -20.6(14) . . . . ?
C10 N2 C7 C8 -2.0(11) . . . . ?
Ni1 N2 C7 C8 161.1(6) . . . . ?
C6 C7 C8 C9 -176.1(10) . . . . ?
N2 C7 C8 C9 2.1(12) . . . . ?
C7 C8 C9 C10 -1.3(12) . . . . ?
C7 N2 C10 C11 179.2(9) . . . . ?
Ni1 N2 C10 C11 17.4(15) . . . . ?
C7 N2 C10 C9 1.3(12) . . . . ?
Ni1 N2 C10 C9 -160.5(6) . . . . ?
C8 C9 C10 N2 0.0(12) . . . . ?
C8 C9 C10 C11 -177.9(10) . . . . ?
N2 C10 C11 C12 -5.9(17) . . . . ?
C9 C10 C11 C12 171.8(9) . . . . ?
N2 C10 C11 C53 -180.0(10) . . . . ?
C9 C10 C11 C53 -2.4(17) . . . . ?
C15 N3 C12 C11 -172.4(10) . . . . ?
Ni1 N3 C12 C11 21.2(15) . . . . ?
C15 N3 C12 C13 3.4(12) . . . . ?
Ni1 N3 C12 C13 -163.0(6) . . . . ?
C10 C11 C12 N3 -13.5(17) . . . . ?
C53 C11 C12 N3 160.6(10) . . . . ?
C10 C11 C12 C13 171.4(10) . . . . ?
C53 C11 C12 C13 -14.6(18) . . . . ?
N3 C12 C13 C14 0.3(13) . . . . ?
C11 C12 C13 C14 176.1(10) . . . . ?
C12 C13 C14 C15 -3.7(12) . . . . ?
C12 N3 C15 C16 163.3(10) . . . . ?
Ni1 N3 C15 C16 -29.6(14) . . . . ?
C12 N3 C15 C14 -5.7(11) . . . . ?
Ni1 N3 C15 C14 161.5(6) . . . . ?
C13 C14 C15 C16 -163.2(10) . . . . ?
C13 C14 C15 N3 6.0(12) . . . . ?
N3 C15 C16 C17 -5.5(16) . . . . ?
C14 C15 C16 C17 161.8(9) . . . . ?
N3 C15 C16 C59 -164.6(9) . . . . ?
C14 C15 C16 C59 2.7(16) . . . . ?
C20 N4 C17 C16 -160.7(8) . . . . ?
Ni1 N4 C17 C16 -12.0(12) . . . . ?
C20 N4 C17 C18 4.4(10) . . . . ?
Ni1 N4 C17 C18 153.1(6) . . . . ?
C15 C16 C17 N4 26.9(14) . . . . ?
C59 C16 C17 N4 -173.3(8) . . . . ?
C15 C16 C17 C18 -136.6(10) . . . . ?
C59 C16 C17 C18 23.2(13) . . . . ?
N4 C17 C18 C19 -5.2(11) . . . . ?
C16 C17 C18 C19 159.9(8) . . . . ?
C17 C18 C19 C37 -172.0(9) . . . . ?
C17 C18 C19 C20 3.4(10) . . . . ?
C89 O3 C20 C21 -171.4(7) . . . . ?
C89 O3 C20 N4 71.0(9) . . . . ?
C89 O3 C20 C19 -49.7(10) . . . . ?
C17 N4 C20 O3 -128.6(8) . . . . ?
Ni1 N4 C20 O3 79.8(8) . . . . ?
C17 N4 C20 C21 114.3(8) . . . . ?
Ni1 N4 C20 C21 -37.3(8) . . . . ?
C17 N4 C20 C19 -2.2(9) . . . . ?
Ni1 N4 C20 C19 -153.8(5) . . . . ?
C18 C19 C20 O3 124.9(8) . . . . ?
C37 C19 C20 O3 -58.8(10) . . . . ?
C18 C19 C20 C21 -115.4(8) . . . . ?
C37 C19 C20 C21 60.9(11) . . . . ?
C18 C19 C20 N4 -0.9(9) . . . . ?
C37 C19 C20 N4 175.4(7) . . . . ?
C24 N5 C21 C22 -3.9(10) . . . . ?
Cu1 N5 C21 C22 165.1(6) . . . . ?
C24 N5 C21 C20 172.0(7) . . . . ?
Cu1 N5 C21 C20 -19.0(12) . . . . ?
O3 C20 C21 N5 159.4(7) . . . . ?
N4 C20 C21 N5 -78.4(9) . . . . ?
C19 C20 C21 N5 34.4(11) . . . . ?
O3 C20 C21 C22 -25.7(13) . . . . ?
N4 C20 C21 C22 96.5(11) . . . . ?
C19 C20 C21 C22 -150.7(9) . . . . ?
N5 C21 C22 C23 2.3(11) . . . . ?
C20 C21 C22 C23 -172.9(9) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C21 N5 C24 C25 -170.9(9) . . . . ?
Cu1 N5 C24 C25 19.6(13) . . . . ?
C21 N5 C24 C23 3.9(10) . . . . ?
Cu1 N5 C24 C23 -165.5(6) . . . . ?
C22 C23 C24 C25 171.9(9) . . . . ?
C22 C23 C24 N5 -2.6(10) . . . . ?
N5 C24 C25 C26 -2.3(16) . . . . ?
C23 C24 C25 C26 -175.9(9) . . . . ?
N5 C24 C25 C65 177.5(9) . . . . ?
C23 C24 C25 C65 4.0(16) . . . . ?
C29 N6 C26 C25 175.7(10) . . . . ?
Cu1 N6 C26 C25 -7.2(15) . . . . ?
C29 N6 C26 C27 1.3(12) . . . . ?
Cu1 N6 C26 C27 178.4(6) . . . . ?
C24 C25 C26 N6 -4.3(17) . . . . ?
C65 C25 C26 N6 175.9(9) . . . . ?
C24 C25 C26 C27 169.0(10) . . . . ?
C65 C25 C26 C27 -10.8(17) . . . . ?
N6 C26 C27 C28 -2.3(13) . . . . ?
C25 C26 C27 C28 -176.5(10) . . . . ?
C26 C27 C28 C29 2.3(13) . . . . ?
C26 N6 C29 C30 173.9(10) . . . . ?
Cu1 N6 C29 C30 -3.2(15) . . . . ?
C26 N6 C29 C28 0.1(12) . . . . ?
Cu1 N6 C29 C28 -177.0(6) . . . . ?
C27 C28 C29 N6 -1.6(13) . . . . ?
C27 C28 C29 C30 -175.0(10) . . . . ?
N6 C29 C30 C31 -8.0(18) . . . . ?
C28 C29 C30 C31 164.6(11) . . . . ?
N6 C29 C30 C71 174.5(9) . . . . ?
C28 C29 C30 C71 -12.9(17) . . . . ?
C29 C30 C31 N7 -4.2(18) . . . . ?
C71 C30 C31 N7 173.2(9) . . . . ?
C29 C30 C31 C32 -176.8(10) . . . . ?
C71 C30 C31 C32 0.6(17) . . . . ?
C34 N7 C31 C30 -168.9(10) . . . . ?
Cu1 N7 C31 C30 25.4(14) . . . . ?
C34 N7 C31 C32 5.0(10) . . . . ?
Cu1 N7 C31 C32 -160.7(6) . . . . ?
C30 C31 C32 C33 171.6(10) . . . . ?
N7 C31 C32 C33 -2.0(11) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C31 N7 C34 C35 167.4(10) . . . . ?
Cu1 N7 C34 C35 -28.1(14) . . . . ?
C31 N7 C34 C33 -5.9(10) . . . . ?
Cu1 N7 C34 C33 158.6(6) . . . . ?
C32 C33 C34 C35 -168.7(9) . . . . ?
C32 C33 C34 N7 4.7(11) . . . . ?
N7 C34 C35 C36 3.9(16) . . . . ?
C33 C34 C35 C36 175.9(8) . . . . ?
N7 C34 C35 C77 -171.5(8) . . . . ?
C33 C34 C35 C77 0.5(15) . . . . ?
C39 N8 C36 C37 -0.3(11) . . . . ?
C39 N8 C36 C35 177.4(8) . . . . ?
C34 C35 C36 N8 -117.3(11) . . . . ?
C77 C35 C36 N8 58.2(12) . . . . ?
C34 C35 C36 C37 59.9(15) . . . . ?
C77 C35 C36 C37 -124.5(11) . . . . ?
N8 C36 C37 C38 0.2(10) . . . . ?
C35 C36 C37 C38 -177.4(9) . . . . ?
N8 C36 C37 C19 175.0(9) . . . . ?
C35 C36 C37 C19 -2.6(17) . . . . ?
C18 C19 C37 C38 178.7(10) . . . . ?
C20 C19 C37 C38 3.6(14) . . . . ?
C18 C19 C37 C36 4.9(18) . . . . ?
C20 C19 C37 C36 -170.2(9) . . . . ?
C36 C37 C38 C39 0.0(11) . . . . ?
C19 C37 C38 C39 -175.0(9) . . . . ?
C37 C38 C39 N8 -0.2(11) . . . . ?
C37 C38 C39 C40 166.6(10) . . . . ?
C36 N8 C39 C38 0.4(11) . . . . ?
C36 N8 C39 C40 -166.9(9) . . . . ?
C38 C39 C40 O2 -164.5(11) . . . . ?
N8 C39 C40 O2 -0.1(19) . . . . ?
C38 C39 C40 C83 14.8(17) . . . . ?
N8 C39 C40 C83 179.2(9) . . . . ?
O1 C1 C41 C42 -105.5(13) . . . . ?
C2 C1 C41 C42 69.7(14) . . . . ?
O1 C1 C41 C46 65.7(13) . . . . ?
C2 C1 C41 C46 -119.1(11) . . . . ?
C46 C41 C42 F1 -179.4(9) . . . . ?
C1 C41 C42 F1 -7.6(17) . . . . ?
C46 C41 C42 C43 2.2(17) . . . . ?
C1 C41 C42 C43 174.0(10) . . . . ?
F1 C42 C43 F2 1.7(18) . . . . ?
C41 C42 C43 F2 -179.9(11) . . . . ?
F1 C42 C43 C44 179.4(12) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
F2 C43 C44 F3 0(2) . . . . ?
C42 C43 C44 F3 -178.1(11) . . . . ?
F2 C43 C44 C45 178.3(12) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
F3 C44 C45 F4 -1(2) . . . . ?
C43 C44 C45 F4 -179.5(11) . . . . ?
F3 C44 C45 C46 179.4(10) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C42 C41 C46 F5 177.2(9) . . . . ?
C1 C41 C46 F5 5.1(15) . . . . ?
C42 C41 C46 C45 -0.8(16) . . . . ?
C1 C41 C46 C45 -172.9(9) . . . . ?
C44 C45 C46 F5 -178.6(11) . . . . ?
F4 C45 C46 F5 1.5(15) . . . . ?
C44 C45 C46 C41 -0.5(18) . . . . ?
F4 C45 C46 C41 179.6(9) . . . . ?
C7 C6 C47 C52 -118.1(12) . . . . ?
C5 C6 C47 C52 65.8(14) . . . . ?
C7 C6 C47 C48 60.0(14) . . . . ?
C5 C6 C47 C48 -116.1(11) . . . . ?
C52 C47 C48 F6 -179.9(9) . . . . ?
C6 C47 C48 F6 1.9(15) . . . . ?
C52 C47 C48 C49 -0.9(16) . . . . ?
C6 C47 C48 C49 -179.1(9) . . . . ?
F6 C48 C49 F7 1.4(14) . . . . ?
C47 C48 C49 F7 -177.6(9) . . . . ?
F6 C48 C49 C50 179.4(9) . . . . ?
C47 C48 C49 C50 0.4(16) . . . . ?
F7 C49 C50 C51 178.5(10) . . . . ?
C48 C49 C50 C51 0.5(17) . . . . ?
F7 C49 C50 F8 -3.5(17) . . . . ?
C48 C49 C50 F8 178.5(9) . . . . ?
F8 C50 C51 F9 0.9(17) . . . . ?
C49 C50 C51 F9 178.8(9) . . . . ?
F8 C50 C51 C52 -178.8(9) . . . . ?
C49 C50 C51 C52 -0.9(18) . . . . ?
C48 C47 C52 F10 -177.9(9) . . . . ?
C6 C47 C52 F10 0.2(17) . . . . ?
C48 C47 C52 C51 0.6(16) . . . . ?
C6 C47 C52 C51 178.7(10) . . . . ?
C50 C51 C52 F10 178.8(10) . . . . ?
F9 C51 C52 F10 -0.8(16) . . . . ?
C50 C51 C52 C47 0.3(18) . . . . ?
F9 C51 C52 C47 -179.4(9) . . . . ?
C12 C11 C53 C58 125.1(12) . . . . ?
C10 C11 C53 C58 -60.7(15) . . . . ?
C12 C11 C53 C54 -54.8(15) . . . . ?
C10 C11 C53 C54 119.3(12) . . . . ?
C58 C53 C54 F11 178.0(10) . . . . ?
C11 C53 C54 F11 -2.0(17) . . . . ?
C58 C53 C54 C55 2.2(18) . . . . ?
C11 C53 C54 C55 -177.8(10) . . . . ?
F11 C54 C55 F12 0.8(18) . . . . ?
C53 C54 C55 F12 176.8(10) . . . . ?
F11 C54 C55 C56 -175.3(11) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
F12 C55 C56 F13 3(2) . . . . ?
C54 C55 C56 F13 178.8(11) . . . . ?
F12 C55 C56 C57 179.0(11) . . . . ?
C54 C55 C56 C57 -5(2) . . . . ?
F13 C56 C57 F14 0(2) . . . . ?
C55 C56 C57 F14 -176.6(11) . . . . ?
F13 C56 C57 C58 -178.0(10) . . . . ?
C55 C56 C57 C58 6(2) . . . . ?
C54 C53 C58 F15 177.4(9) . . . . ?
C11 C53 C58 F15 -2.6(17) . . . . ?
C54 C53 C58 C57 -1.2(17) . . . . ?
C11 C53 C58 C57 178.8(10) . . . . ?
F14 C57 C58 F15 0.9(17) . . . . ?
C56 C57 C58 F15 178.8(11) . . . . ?
F14 C57 C58 C53 179.6(10) . . . . ?
C56 C57 C58 C53 -2.6(19) . . . . ?
C15 C16 C59 C60 61.3(14) . . . . ?
C17 C16 C59 C60 -98.0(12) . . . . ?
C15 C16 C59 C64 -117.5(12) . . . . ?
C17 C16 C59 C64 83.2(12) . . . . ?
C64 C59 C60 F16 179.5(9) . . . . ?
C16 C59 C60 F16 0.6(16) . . . . ?
C64 C59 C60 C61 -1.8(16) . . . . ?
C16 C59 C60 C61 179.3(10) . . . . ?
F16 C60 C61 C62 178.2(11) . . . . ?
C59 C60 C61 C62 -0.5(19) . . . . ?
F16 C60 C61 F17 -0.5(17) . . . . ?
C59 C60 C61 F17 -179.2(9) . . . . ?
F17 C61 C62 C63 -179.0(13) . . . . ?
C60 C61 C62 C63 2(2) . . . . ?
F17 C61 C62 F18 -2(2) . . . . ?
C60 C61 C62 F18 179.6(10) . . . . ?
F18 C62 C63 F19 1(2) . . . . ?
C61 C62 C63 F19 177.5(13) . . . . ?
F18 C62 C63 C64 -178.5(10) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C60 C59 C64 F20 -179.6(9) . . . . ?
C16 C59 C64 F20 -0.7(15) . . . . ?
C60 C59 C64 C63 2.8(18) . . . . ?
C16 C59 C64 C63 -178.3(11) . . . . ?
F19 C63 C64 F20 2(2) . . . . ?
C62 C63 C64 F20 -178.9(11) . . . . ?
F19 C63 C64 C59 179.8(12) . . . . ?
C62 C63 C64 C59 -1(2) . . . . ?
C24 C25 C65 C66 88.8(14) . . . . ?
C26 C25 C65 C66 -91.4(13) . . . . ?
C24 C25 C65 C70 -90.6(12) . . . . ?
C26 C25 C65 C70 89.2(13) . . . . ?
C70 C65 C66 F21 178.5(10) . . . . ?
C25 C65 C66 F21 -0.9(18) . . . . ?
C70 C65 C66 C67 -5.7(19) . . . . ?
C25 C65 C66 C67 174.9(12) . . . . ?
C65 C66 C67 F22 -178.4(12) . . . . ?
F21 C66 C67 F22 -3(2) . . . . ?
C65 C66 C67 C68 5(2) . . . . ?
F21 C66 C67 C68 -179.1(12) . . . . ?
F22 C67 C68 C69 -178.4(14) . . . . ?
C66 C67 C68 C69 -2(3) . . . . ?
F22 C67 C68 F23 3(3) . . . . ?
C66 C67 C68 F23 179.1(11) . . . . ?
F23 C68 C69 F24 -1(2) . . . . ?
C67 C68 C69 F24 -179.7(14) . . . . ?
F23 C68 C69 C70 178.7(11) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C66 C65 C70 F25 178.1(10) . . . . ?
C25 C65 C70 F25 -2.5(16) . . . . ?
C66 C65 C70 C69 3.0(17) . . . . ?
C25 C65 C70 C69 -177.5(10) . . . . ?
C68 C69 C70 F25 -175.4(13) . . . . ?
F24 C69 C70 F25 4.0(18) . . . . ?
C68 C69 C70 C65 0(2) . . . . ?
F24 C69 C70 C65 179.2(10) . . . . ?
C31 C30 C71 C76 122.0(13) . . . . ?
C29 C30 C71 C76 -60.3(16) . . . . ?
C31 C30 C71 C72 -66.3(15) . . . . ?
C29 C30 C71 C72 111.3(12) . . . . ?
C76 C71 C72 F26 178.8(10) . . . . ?
C30 C71 C72 F26 6.3(16) . . . . ?
C76 C71 C72 C73 1.8(17) . . . . ?
C30 C71 C72 C73 -170.7(9) . . . . ?
F26 C72 C73 C74 180.0(11) . . . . ?
C71 C72 C73 C74 -3.0(19) . . . . ?
F26 C72 C73 F27 4.3(15) . . . . ?
C71 C72 C73 F27 -178.7(9) . . . . ?
F27 C73 C74 F28 -6(2) . . . . ?
C72 C73 C74 F28 178.7(10) . . . . ?
F27 C73 C74 C75 -178.6(12) . . . . ?
C72 C73 C74 C75 6(2) . . . . ?
C73 C74 C75 F29 178.7(12) . . . . ?
F28 C74 C75 F29 6(2) . . . . ?
C73 C74 C75 C76 -8(2) . . . . ?
F28 C74 C75 C76 179.5(11) . . . . ?
C72 C71 C76 F30 -179.8(10) . . . . ?
C30 C71 C76 F30 -7.6(19) . . . . ?
C72 C71 C76 C75 -4.0(19) . . . . ?
C30 C71 C76 C75 168.2(12) . . . . ?
F29 C75 C76 C71 -179.0(12) . . . . ?
C74 C75 C76 C71 7(2) . . . . ?
F29 C75 C76 F30 -3(2) . . . . ?
C74 C75 C76 F30 -177.1(13) . . . . ?
C34 C35 C77 C82 -113.0(11) . . . . ?
C36 C35 C77 C82 71.3(12) . . . . ?
C34 C35 C77 C78 63.2(14) . . . . ?
C36 C35 C77 C78 -112.5(11) . . . . ?
C82 C77 C78 F31 -179.8(8) . . . . ?
C35 C77 C78 F31 3.7(15) . . . . ?
C82 C77 C78 C79 0.7(16) . . . . ?
C35 C77 C78 C79 -175.8(9) . . . . ?
F31 C78 C79 C80 -176.9(10) . . . . ?
C77 C78 C79 C80 2.5(18) . . . . ?
F31 C78 C79 F32 2.0(17) . . . . ?
C77 C78 C79 F32 -178.6(10) . . . . ?
F32 C79 C80 C81 178.4(13) . . . . ?
C78 C79 C80 C81 -3(2) . . . . ?
F32 C79 C80 F33 2.1(18) . . . . ?
C78 C79 C80 F33 -179.1(10) . . . . ?
C79 C80 C81 F34 -176.9(11) . . . . ?
F33 C80 C81 F34 -1(2) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
F33 C80 C81 C82 175.9(9) . . . . ?
C78 C77 C82 F35 179.8(9) . . . . ?
C35 C77 C82 F35 -3.6(14) . . . . ?
C78 C77 C82 C81 -4.0(16) . . . . ?
C35 C77 C82 C81 172.6(10) . . . . ?
C80 C81 C82 F35 -179.9(11) . . . . ?
F34 C81 C82 F35 -3.4(19) . . . . ?
C80 C81 C82 C77 4(2) . . . . ?
F34 C81 C82 C77 -179.5(10) . . . . ?
O2 C40 C83 C88 -79.0(15) . . . . ?
C39 C40 C83 C88 101.6(12) . . . . ?
O2 C40 C83 C84 101.4(14) . . . . ?
C39 C40 C83 C84 -77.9(13) . . . . ?
C88 C83 C84 F36 -178.2(9) . . . . ?
C40 C83 C84 F36 1.3(16) . . . . ?
C88 C83 C84 C85 0.9(16) . . . . ?
C40 C83 C84 C85 -179.5(10) . . . . ?
F36 C84 C85 C86 177.2(14) . . . . ?
C83 C84 C85 C86 -2(2) . . . . ?
F36 C84 C85 F37 0.9(19) . . . . ?
C83 C84 C85 F37 -178.2(10) . . . . ?
F37 C85 C86 F38 -2(3) . . . . ?
C84 C85 C86 F38 -178.0(12) . . . . ?
F37 C85 C86 C87 179.1(13) . . . . ?
C84 C85 C86 C87 3(3) . . . . ?
F38 C86 C87 F39 2(2) . . . . ?
C85 C86 C87 F39 -178.6(14) . . . . ?
F38 C86 C87 C88 177.9(13) . . . . ?
C85 C86 C87 C88 -3(3) . . . . ?
C84 C83 C88 C87 -1.2(18) . . . . ?
C40 C83 C88 C87 179.2(11) . . . . ?
C84 C83 C88 F40 178.6(9) . . . . ?
C40 C83 C88 F40 -1.0(16) . . . . ?
F39 C87 C88 C83 177.5(11) . . . . ?
C86 C87 C88 C83 2(2) . . . . ?
F39 C87 C88 F40 -2(2) . . . . ?
C86 C87 C88 F40 -177.4(13) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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 
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#######################################################################

data_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1509772'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H22 F40 N8 O3'
_chemical_formula_sum            'C89 H22 F40 N8 O3'
_chemical_formula_weight         2011.14

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6188(16)
_cell_length_b                   14.4030(11)
_cell_length_c                   26.7956(17)
_cell_angle_alpha                82.937(6)
_cell_angle_beta                 77.650(8)
_cell_angle_gamma                70.954(9)
_cell_volume                     4133.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      72.94
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.463
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'GV1000 (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3271
_diffrn_reflns_number            29600
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.252
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_full        67.687
_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             15002
_reflns_number_gt                5193
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_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)+(0.0500P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15002
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.2486
_refine_ls_R_factor_gt           0.1453
_refine_ls_wR_factor_ref         0.3435
_refine_ls_wR_factor_gt          0.2787
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
F1 F 0.4932(11) 0.8415(5) 0.3972(4) 0.176(4) Uani 1 1 d . U . . .
F2 F 0.4983(12) 1.0138(6) 0.3455(4) 0.188(4) Uani 1 1 d . U . . .
F3 F 0.3949(10) 1.1824(5) 0.3924(4) 0.168(4) Uani 1 1 d . U . . .
F4 F 0.2789(16) 1.1795(7) 0.4934(5) 0.283(7) Uani 1 1 d . U . . .
F5 F 0.2802(15) 1.0052(8) 0.5450(5) 0.256(7) Uani 1 1 d . U . . .
F6 F 0.4176(9) 0.4766(5) 0.4160(3) 0.134(3) Uani 1 1 d . . . . .
F7 F 0.3536(10) 0.3849(6) 0.3506(4) 0.157(4) Uani 1 1 d . . . . .
F8 F 0.1604(11) 0.3198(7) 0.3794(4) 0.196(5) Uani 1 1 d . . . . .
F9 F 0.0239(9) 0.3460(6) 0.4761(5) 0.180(4) Uani 1 1 d . . . . .
F10 F 0.0845(9) 0.4421(6) 0.5410(4) 0.138(3) Uani 1 1 d . . . . .
F11 F 0.6222(9) 0.3444(6) 0.6585(3) 0.135(3) Uani 1 1 d . . . . .
F12 F 0.7196(11) 0.1917(6) 0.7200(4) 0.176(4) Uani 1 1 d . . . . .
F13 F 0.5935(11) 0.1669(5) 0.8134(4) 0.182(5) Uani 1 1 d . . . . .
F14 F 0.3642(11) 0.2952(6) 0.8455(3) 0.156(4) Uani 1 1 d . . . . .
F15 F 0.2661(9) 0.4450(6) 0.7819(3) 0.125(3) Uani 1 1 d . . . . .
F16 F 0.6011(11) 0.8057(6) 0.7445(4) 0.169(4) Uani 1 1 d . . . . .
F17 F 0.5794(11) 0.9974(6) 0.7505(4) 0.179(4) Uani 1 1 d . . . . .
F18 F 0.3717(11) 1.1164(4) 0.7991(3) 0.176(5) Uani 1 1 d . . . . .
F19 F 0.1813(13) 1.0480(6) 0.8427(4) 0.194(5) Uani 1 1 d . . . . .
F20 F 0.2045(8) 0.8554(5) 0.8384(3) 0.128(3) Uani 1 1 d . . . . .
F21 F 0.9104(7) 0.4017(5) 0.6369(3) 0.111(2) Uani 1 1 d . . . . .
F22 F 1.0579(7) 0.2538(5) 0.5778(3) 0.115(2) Uani 1 1 d . . . . .
F23 F 1.2589(8) 0.1242(5) 0.6109(3) 0.121(2) Uani 1 1 d . . . . .
F24 F 1.3099(8) 0.1431(5) 0.7015(3) 0.132(3) Uani 1 1 d . . . . .
F25 F 1.1642(7) 0.2918(4) 0.7596(3) 0.119(2) Uani 1 1 d . . . . .
F26 F 1.0613(9) 0.8723(6) 0.7647(3) 0.149(4) Uani 1 1 d . . . . .
F27 F 1.1050(12) 1.0248(7) 0.7054(4) 0.212(6) Uani 1 1 d . . . . .
F28 F 0.9796(10) 1.0988(6) 0.6266(3) 0.166(4) Uani 1 1 d . . . . .
F29 F 0.8250(10) 1.0102(6) 0.6067(3) 0.162(4) Uani 1 1 d . . . . .
F30 F 0.7845(8) 0.8562(5) 0.6649(3) 0.126(3) Uani 1 1 d . . . . .
F31 F 0.8556(10) 0.8199(5) 0.9710(4) 0.146(3) Uani 1 1 d . U . . .
F32 F 0.7658(11) 0.9171(5) 1.0583(4) 0.173(4) Uani 1 1 d . U . . .
F33 F 0.5338(11) 0.9361(7) 1.1066(3) 0.177(4) Uani 1 1 d . U . . .
F34 F 0.4013(14) 0.8349(11) 1.0734(5) 0.223(5) Uani 1 1 d . U . . .
F35 F 0.4973(10) 0.7327(7) 0.9902(3) 0.156(3) Uani 1 1 d . U . . .
F36 F 0.9935(11) 0.2713(7) 0.8966(5) 0.196(4) Uani 1 1 d . U . . .
F37 F 0.9325(14) 0.1069(8) 0.8880(6) 0.256(7) Uani 1 1 d . U . . .
F38 F 0.8066(15) 0.0279(7) 0.9682(5) 0.256(6) Uani 1 1 d . U . . .
F39 F 0.7194(14) 0.1183(7) 1.0594(4) 0.217(5) Uani 1 1 d . U . . .
F40 F 0.7785(13) 0.2803(6) 1.0680(4) 0.211(5) Uani 1 1 d . U . . .
O1 O 0.449(2) 0.8017(11) 0.5434(6) 0.273(10) Uani 1 1 d . . . . .
O2 O 0.9913(14) 0.3796(6) 1.0087(6) 0.223(8) Uani 1 1 d . . . . .
O3 O 0.5230(9) 0.4378(5) 0.8981(3) 0.101(3) Uani 1 1 d . . . . .
N1 N 0.3352(17) 0.6714(7) 0.5193(5) 0.186(8) Uani 1 1 d . . . . .
H1N H 0.3619 0.6536 0.5484 0.224 Uiso 1 1 calc R U . . .
N2 N 0.3281(10) 0.5326(6) 0.5982(3) 0.093(3) Uani 1 1 d . . . . .
N3 N 0.4024(9) 0.5927(6) 0.7421(3) 0.091(3) Uani 1 1 d . . . . .
H3N H 0.4267 0.5445 0.7648 0.109 Uiso 1 1 calc R U . . .
N4 N 0.4833(9) 0.5559(5) 0.8267(3) 0.090(3) Uani 1 1 d . . . . .
N5 N 0.7612(10) 0.4803(6) 0.7975(3) 0.093(3) Uani 1 1 d . . . . .
H5N H 0.7521 0.5438 0.7941 0.112 Uiso 1 1 calc R U . . .
N6 N 0.8994(10) 0.6044(5) 0.7543(3) 0.095(3) Uani 1 1 d . . . . .
N7 N 0.8092(10) 0.7248(5) 0.8380(3) 0.102(3) Uani 1 1 d . . . . .
H7A H 0.8278 0.6620 0.8330 0.123 Uiso 1 1 calc R U . . .
N8 N 0.8247(11) 0.5552(6) 0.9652(4) 0.118(4) Uani 1 1 d . . . . .
H8N H 0.8672 0.5751 0.9829 0.142 Uiso 1 1 calc R U . . .
C1 C 0.390(2) 0.8253(12) 0.5049(7) 0.180(9) Uani 1 1 d . . . . .
C2 C 0.3423(17) 0.7568(8) 0.4894(6) 0.138(6) Uani 1 1 d . . . . .
C3 C 0.2679(16) 0.7651(8) 0.4523(5) 0.132(6) Uani 1 1 d . . . . .
H3 H 0.2449 0.8197 0.4287 0.158 Uiso 1 1 calc R U . . .
C4 C 0.2347(12) 0.6805(8) 0.4565(5) 0.102(4) Uani 1 1 d . . . . .
H4 H 0.1879 0.6654 0.4354 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2828(14) 0.6201(8) 0.4980(5) 0.113(5) Uani 1 1 d . . . . .
C6 C 0.2838(11) 0.5210(8) 0.5153(4) 0.092(3) Uani 1 1 d . . . . .
C7 C 0.3138(12) 0.4780(7) 0.5606(4) 0.092(3) Uani 1 1 d . . . . .
C8 C 0.3339(13) 0.3787(8) 0.5787(4) 0.104(4) Uani 1 1 d . . . . .
H8 H 0.3241 0.3283 0.5618 0.125 Uiso 1 1 calc R U . . .
C9 C 0.3692(13) 0.3681(8) 0.6241(5) 0.111(4) Uani 1 1 d . . . . .
H9 H 0.3928 0.3089 0.6447 0.133 Uiso 1 1 calc R U . . .
C10 C 0.3642(12) 0.4652(7) 0.6353(5) 0.096(4) Uani 1 1 d . . . . .
C11 C 0.3899(12) 0.4863(7) 0.6822(4) 0.086(3) Uani 1 1 d . . . . .
C12 C 0.3739(12) 0.5794(7) 0.6970(4) 0.094(4) Uani 1 1 d . . . . .
C13 C 0.3350(14) 0.6761(8) 0.6730(4) 0.111(5) Uani 1 1 d . . . . .
H13 H 0.3075 0.6913 0.6412 0.133 Uiso 1 1 calc R U . . .
C14 C 0.3433(13) 0.7422(7) 0.7023(4) 0.104(4) Uani 1 1 d . . . . .
H14 H 0.3235 0.8113 0.6951 0.124 Uiso 1 1 calc R U . . .
C15 C 0.3892(12) 0.6863(7) 0.7478(4) 0.095(4) Uani 1 1 d . . . . .
C16 C 0.4139(12) 0.7204(6) 0.7878(4) 0.086(3) Uani 1 1 d . . . . .
C17 C 0.4770(12) 0.6476(6) 0.8251(4) 0.089(3) Uani 1 1 d . . . . .
C18 C 0.5460(11) 0.6687(6) 0.8608(4) 0.090(3) Uani 1 1 d . . . . .
H18 H 0.5495 0.7317 0.8659 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6028(12) 0.5830(7) 0.8849(4) 0.092(3) Uani 1 1 d . . . . .
C20 C 0.5677(12) 0.5030(6) 0.8622(4) 0.083(3) Uani 1 1 d . . . . .
C21 C 0.6837(13) 0.4402(7) 0.8301(4) 0.095(4) Uani 1 1 d . . . . .
C22 C 0.7291(13) 0.3380(7) 0.8238(5) 0.096(4) Uani 1 1 d . . . . .
H22 H 0.6935 0.2901 0.8421 0.115 Uiso 1 1 calc R U . . .
C23 C 0.8332(13) 0.3203(7) 0.7868(5) 0.095(4) Uani 1 1 d . . . . .
H23 H 0.8819 0.2577 0.7745 0.114 Uiso 1 1 calc R U . . .
C24 C 0.8569(12) 0.4108(6) 0.7699(4) 0.085(3) Uani 1 1 d . . . . .
C25 C 0.9506(13) 0.4339(6) 0.7328(4) 0.093(4) Uani 1 1 d . . . . .
C26 C 0.9699(12) 0.5230(7) 0.7236(4) 0.093(3) Uani 1 1 d . . . . .
C27 C 1.0502(12) 0.5558(8) 0.6814(4) 0.096(3) Uani 1 1 d . . . . .
H27 H 1.1062 0.5165 0.6551 0.116 Uiso 1 1 calc R U . . .
C28 C 1.0322(13) 0.6499(7) 0.6859(5) 0.102(4) Uani 1 1 d . . . . .
H28 H 1.0736 0.6906 0.6638 0.123 Uiso 1 1 calc R U . . .
C29 C 0.9375(13) 0.6796(7) 0.7309(4) 0.095(4) Uani 1 1 d . . . . .
C30 C 0.8953(13) 0.7759(7) 0.7510(5) 0.100(4) Uani 1 1 d . . . . .
C31 C 0.8295(13) 0.7954(7) 0.8010(4) 0.099(4) Uani 1 1 d . . . . .
C32 C 0.7846(15) 0.8874(7) 0.8242(5) 0.124(5) Uani 1 1 d . . . . .
H32 H 0.7863 0.9491 0.8075 0.149 Uiso 1 1 calc R U . . .
C33 C 0.7387(13) 0.8716(7) 0.8749(5) 0.109(4) Uani 1 1 d . . . . .
H33 H 0.7025 0.9204 0.8994 0.131 Uiso 1 1 calc R U . . .
C34 C 0.7549(13) 0.7670(7) 0.8848(4) 0.100(4) Uani 1 1 d . . . . .
C35 C 0.7287(12) 0.7203(6) 0.9305(4) 0.094(4) Uani 1 1 d . . . . .
C36 C 0.7459(12) 0.6128(6) 0.9359(4) 0.090(3) Uani 1 1 d . . . . .
C37 C 0.6912(12) 0.5547(6) 0.9164(4) 0.090(3) Uani 1 1 d . . . . .
C38 C 0.7415(12) 0.4581(7) 0.9358(4) 0.093(4) Uani 1 1 d . . . . .
H38 H 0.7189 0.4026 0.9308 0.112 Uiso 1 1 calc R U . . .
C39 C 0.8274(14) 0.4574(7) 0.9629(5) 0.115(5) Uani 1 1 d . . . . .
C40 C 0.9143(18) 0.3762(8) 0.9857(7) 0.151(7) Uani 1 1 d . . . . .
C41 C 0.3948(15) 0.9148(10) 0.4727(6) 0.141(4) Uani 1 1 d . U . . .
C42 C 0.4476(12) 0.9224(9) 0.4217(6) 0.137(4) Uani 1 1 d . U . . .
C43 C 0.4440(14) 1.0106(9) 0.3969(6) 0.139(4) Uani 1 1 d . U . . .
C44 C 0.3983(18) 1.0960(9) 0.4201(7) 0.149(4) Uani 1 1 d . U . . .
C45 C 0.327(2) 1.0959(11) 0.4704(7) 0.176(5) Uani 1 1 d . U . . .
C46 C 0.332(2) 1.0072(12) 0.4980(7) 0.169(5) Uani 1 1 d . U . . .
C47 C 0.2553(14) 0.4629(8) 0.4798(5) 0.101(4) Uani 1 1 d . . . . .
C48 C 0.3111(13) 0.4486(8) 0.4337(6) 0.103(4) Uani 1 1 d . . . . .
C49 C 0.2821(17) 0.3993(10) 0.3981(6) 0.122(5) Uani 1 1 d . . . . .
C50 C 0.194(2) 0.3631(11) 0.4112(7) 0.140(7) Uani 1 1 d . . . . .
C51 C 0.1192(16) 0.3814(10) 0.4598(8) 0.132(6) Uani 1 1 d . . . . .
C52 C 0.1574(14) 0.4272(9) 0.4926(6) 0.109(4) Uani 1 1 d . . . . .
C53 C 0.4398(14) 0.4013(8) 0.7173(5) 0.095(4) Uani 1 1 d . . . . .
C54 C 0.5516(17) 0.3345(9) 0.7033(5) 0.111(5) Uani 1 1 d . . . . .
C55 C 0.6050(18) 0.2569(9) 0.7361(7) 0.128(6) Uani 1 1 d . . . . .
C56 C 0.536(2) 0.2449(10) 0.7832(7) 0.130(7) Uani 1 1 d . . . . .
C57 C 0.429(2) 0.3069(10) 0.7983(6) 0.129(6) Uani 1 1 d . . . . .
C58 C 0.3802(16) 0.3829(8) 0.7657(6) 0.106(4) Uani 1 1 d . . . . .
C59 C 0.4056(12) 0.8262(7) 0.7899(4) 0.083(3) Uani 1 1 d . . . . .
C60 C 0.4964(18) 0.8634(9) 0.7694(6) 0.120(5) Uani 1 1 d . . . . .
C61 C 0.4869(18) 0.9622(9) 0.7711(6) 0.122(6) Uani 1 1 d . . . . .
C62 C 0.381(2) 1.0214(9) 0.7965(6) 0.129(7) Uani 1 1 d . . . . .
C63 C 0.2868(17) 0.9884(8) 0.8187(5) 0.113(5) Uani 1 1 d . . . . .
C64 C 0.2998(17) 0.8885(9) 0.8159(5) 0.116(5) Uani 1 1 d . . . . .
C65 C 1.0336(12) 0.3516(7) 0.7005(4) 0.088(3) Uani 1 1 d . . . . .
C66 C 1.0078(12) 0.3413(7) 0.6537(4) 0.092(3) Uani 1 1 d . . . . .
C67 C 1.0857(12) 0.2625(8) 0.6234(5) 0.095(3) Uani 1 1 d . . . . .
C68 C 1.1827(13) 0.1976(7) 0.6408(4) 0.100(4) Uani 1 1 d . . . . .
C69 C 1.2099(12) 0.2084(7) 0.6860(5) 0.095(4) Uani 1 1 d . . . . .
C70 C 1.1361(12) 0.2850(7) 0.7147(4) 0.092(3) Uani 1 1 d . . . . .
C71 C 0.9183(13) 0.8599(7) 0.7179(4) 0.103(4) Uani 1 1 d . . . . .
C72 C 1.0053(15) 0.9050(8) 0.7253(5) 0.117(5) Uani 1 1 d . . . . .
C73 C 1.0234(16) 0.9834(9) 0.6954(6) 0.131(6) Uani 1 1 d . . . . .
C74 C 0.9635(16) 1.0190(8) 0.6558(5) 0.121(5) Uani 1 1 d . . . . .
C75 C 0.8809(13) 0.9763(8) 0.6460(5) 0.103(4) Uani 1 1 d . . . . .
C76 C 0.8594(13) 0.8992(7) 0.6769(5) 0.103(4) Uani 1 1 d . . . . .
C77 C 0.6818(14) 0.7753(7) 0.9772(4) 0.100(3) Uani 1 1 d . U . . .
C78 C 0.7416(16) 0.8226(7) 0.9977(5) 0.111(3) Uani 1 1 d . U . . .
C79 C 0.6940(17) 0.8741(8) 1.0418(5) 0.118(3) Uani 1 1 d . U . . .
C80 C 0.583(2) 0.8835(10) 1.0648(6) 0.133(4) Uani 1 1 d . U . . .
C81 C 0.5155(19) 0.8347(12) 1.0492(6) 0.139(4) Uani 1 1 d . U . . .
C82 C 0.5674(17) 0.7820(10) 1.0051(6) 0.124(4) Uani 1 1 d . U . . .
C83 C 0.8954(15) 0.2767(9) 0.9809(7) 0.144(4) Uani 1 1 d . U . . .
C84 C 0.9312(16) 0.2370(12) 0.9392(9) 0.177(5) Uani 1 1 d . U . . .
C85 C 0.8990(18) 0.1443(12) 0.9339(9) 0.180(5) Uani 1 1 d . U . . .
C86 C 0.843(2) 0.1062(12) 0.9770(9) 0.177(5) Uani 1 1 d . U . . .
C87 C 0.802(2) 0.1517(12) 1.0192(8) 0.167(5) Uani 1 1 d . U . . .
C88 C 0.8261(19) 0.2368(10) 1.0223(7) 0.150(4) Uani 1 1 d . U . . .
C89 C 0.4120(15) 0.4826(9) 0.9308(5) 0.124(5) Uani 1 1 d . . . . .
H89A H 0.3493 0.5200 0.9105 0.148 Uiso 1 1 calc R U . . .
H89B H 0.4259 0.5271 0.9521 0.148 Uiso 1 1 calc R U . . .
H89C H 0.3832 0.4319 0.9528 0.148 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C42 1.306(15) . ?
F2 C43 1.390(17) . ?
F3 C44 1.361(15) . ?
F4 C45 1.319(17) . ?
F5 C46 1.274(19) . ?
F6 C48 1.395(15) . ?
F7 C49 1.362(17) . ?
F8 C50 1.307(13) . ?
F9 C51 1.335(17) . ?
F10 C52 1.387(16) . ?
F11 C54 1.323(16) . ?
F12 C55 1.371(19) . ?
F13 C56 1.370(15) . ?
F14 C57 1.347(18) . ?
F15 C58 1.349(16) . ?
F16 C60 1.321(18) . ?
F17 C61 1.323(18) . ?
F18 C62 1.347(13) . ?
F19 C63 1.328(18) . ?
F20 C64 1.344(16) . ?
F21 C66 1.311(12) . ?
F22 C67 1.358(12) . ?
F23 C68 1.356(13) . ?
F24 C69 1.343(13) . ?
F25 C70 1.334(11) . ?
F26 C72 1.316(13) . ?
F27 C73 1.358(14) . ?
F28 C74 1.350(12) . ?
F29 C75 1.313(12) . ?
F30 C76 1.329(12) . ?
F31 C78 1.354(17) . ?
F32 C79 1.356(15) . ?
F33 C80 1.345(16) . ?
F34 C81 1.35(2) . ?
F35 C82 1.383(16) . ?
F36 C84 1.35(2) . ?
F37 C85 1.33(2) . ?
F38 C86 1.385(17) . ?
F39 C87 1.43(2) . ?
F40 C88 1.369(19) . ?
O1 C1 1.306(17) . ?
O2 C40 1.207(16) . ?
O3 C20 1.399(11) . ?
O3 C89 1.400(15) . ?
N1 C5 1.338(14) . ?
N1 C2 1.400(15) . ?
N1 H1N 0.8800 . ?
N2 C10 1.336(13) . ?
N2 C7 1.419(11) . ?
N3 C15 1.331(11) . ?
N3 C12 1.370(12) . ?
N3 H3N 0.8800 . ?
N4 C17 1.294(11) . ?
N4 C20 1.476(13) . ?
N5 C21 1.337(14) . ?
N5 C24 1.375(14) . ?
N5 H5N 0.8800 . ?
N6 C29 1.337(12) . ?
N6 C26 1.429(14) . ?
N7 C31 1.373(12) . ?
N7 C34 1.391(14) . ?
N7 H7A 0.8800 . ?
N8 C36 1.341(13) . ?
N8 C39 1.408(12) . ?
N8 H8N 0.8800 . ?
C1 C2 1.421(16) . ?
C1 C41 1.470(19) . ?
C2 C3 1.420(17) . ?
C3 C4 1.378(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.442(14) . ?
C6 C7 1.353(14) . ?
C6 C47 1.493(13) . ?
C7 C8 1.413(14) . ?
C8 C9 1.339(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.446(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.441(14) . ?
C11 C12 1.387(13) . ?
C11 C53 1.484(15) . ?
C12 C13 1.432(14) . ?
C13 C14 1.344(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.474(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(13) . ?
C16 C17 1.480(13) . ?
C16 C59 1.503(12) . ?
C17 C18 1.487(13) . ?
C18 C19 1.352(13) . ?
C18 H18 0.9500 . ?
C19 C37 1.396(14) . ?
C19 C20 1.564(12) . ?
C20 C21 1.508(17) . ?
C21 C22 1.412(14) . ?
C22 C23 1.363(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.420(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(16) . ?
C25 C26 1.358(13) . ?
C25 C65 1.493(15) . ?
C26 C27 1.441(16) . ?
C27 C28 1.320(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.449(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.442(14) . ?
C30 C31 1.404(17) . ?
C30 C71 1.472(14) . ?
C31 C32 1.425(15) . ?
C32 C33 1.370(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.454(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.346(15) . ?
C35 C77 1.470(15) . ?
C35 C36 1.487(12) . ?
C36 C37 1.406(13) . ?
C37 C38 1.404(12) . ?
C38 C39 1.351(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.441(17) . ?
C40 C83 1.542(17) . ?
C41 C42 1.38(2) . ?
C41 C46 1.46(2) . ?
C42 C43 1.353(18) . ?
C43 C44 1.342(19) . ?
C44 C45 1.42(2) . ?
C45 C46 1.38(2) . ?
C47 C48 1.273(17) . ?
C47 C52 1.360(17) . ?
C48 C49 1.411(16) . ?
C49 C50 1.26(2) . ?
C50 C51 1.41(2) . ?
C51 C52 1.381(17) . ?
C53 C54 1.348(19) . ?
C53 C58 1.373(17) . ?
C54 C55 1.395(18) . ?
C55 C56 1.37(2) . ?
C56 C57 1.29(2) . ?
C57 C58 1.362(18) . ?
C59 C60 1.323(18) . ?
C59 C64 1.367(19) . ?
C60 C61 1.396(15) . ?
C61 C62 1.34(2) . ?
C62 C63 1.33(2) . ?
C63 C64 1.407(16) . ?
C65 C70 1.357(15) . ?
C65 C66 1.388(14) . ?
C66 C67 1.417(16) . ?
C67 C68 1.339(16) . ?
C68 C69 1.352(15) . ?
C69 C70 1.363(16) . ?
C71 C76 1.383(14) . ?
C71 C72 1.425(16) . ?
C72 C73 1.350(16) . ?
C73 C74 1.349(17) . ?
C74 C75 1.379(16) . ?
C75 C76 1.360(14) . ?
C77 C78 1.347(16) . ?
C77 C82 1.36(2) . ?
C78 C79 1.386(19) . ?
C79 C80 1.28(2) . ?
C80 C81 1.36(2) . ?
C81 C82 1.40(2) . ?
C83 C84 1.25(2) . ?
C83 C88 1.40(2) . ?
C84 C85 1.53(2) . ?
C85 C86 1.35(3) . ?
C86 C87 1.30(2) . ?
C87 C88 1.360(19) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 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
C20 O3 C89 114.3(9) . . ?
C5 N1 C2 111.5(10) . . ?
C5 N1 H1N 124.2 . . ?
C2 N1 H1N 124.2 . . ?
C10 N2 C7 104.2(8) . . ?
C15 N3 C12 112.7(8) . . ?
C15 N3 H3N 123.7 . . ?
C12 N3 H3N 123.7 . . ?
C17 N4 C20 106.6(8) . . ?
C21 N5 C24 112.0(9) . . ?
C21 N5 H5N 124.0 . . ?
C24 N5 H5N 124.0 . . ?
C29 N6 C26 104.5(10) . . ?
C31 N7 C34 110.2(8) . . ?
C31 N7 H7A 124.9 . . ?
C34 N7 H7A 124.9 . . ?
C36 N8 C39 108.0(9) . . ?
C36 N8 H8N 126.0 . . ?
C39 N8 H8N 126.0 . . ?
O1 C1 C2 119.8(13) . . ?
O1 C1 C41 118.9(12) . . ?
C2 C1 C41 120.3(13) . . ?
N1 C2 C3 104.4(11) . . ?
N1 C2 C1 122.0(13) . . ?
C3 C2 C1 131.8(12) . . ?
C4 C3 C2 108.4(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C3 C4 C5 107.9(9) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
N1 C5 C4 106.7(9) . . ?
N1 C5 C6 123.3(10) . . ?
C4 C5 C6 130.0(9) . . ?
C7 C6 C5 123.6(8) . . ?
C7 C6 C47 119.2(9) . . ?
C5 C6 C47 117.2(9) . . ?
C6 C7 C8 128.7(9) . . ?
C6 C7 N2 121.6(9) . . ?
C8 C7 N2 109.7(9) . . ?
C9 C8 C7 108.0(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C9 C10 106.0(10) . . ?
C8 C9 H9 127.0 . . ?
C10 C9 H9 127.0 . . ?
N2 C10 C11 124.5(8) . . ?
N2 C10 C9 112.0(9) . . ?
C11 C10 C9 123.4(10) . . ?
C12 C11 C10 125.4(9) . . ?
C12 C11 C53 117.3(9) . . ?
C10 C11 C53 117.3(8) . . ?
N3 C12 C11 121.6(9) . . ?
N3 C12 C13 104.9(8) . . ?
C11 C12 C13 133.5(10) . . ?
C14 C13 C12 109.9(10) . . ?
C14 C13 H13 125.1 . . ?
C12 C13 H13 125.1 . . ?
C13 C14 C15 106.4(9) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N3 C15 C16 125.5(9) . . ?
N3 C15 C14 106.1(8) . . ?
C16 C15 C14 128.5(8) . . ?
C15 C16 C17 118.0(8) . . ?
C15 C16 C59 122.6(8) . . ?
C17 C16 C59 118.0(8) . . ?
N4 C17 C16 121.4(9) . . ?
N4 C17 C18 113.6(8) . . ?
C16 C17 C18 124.9(8) . . ?
C19 C18 C17 108.5(8) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
C18 C19 C37 134.6(9) . . ?
C18 C19 C20 104.7(8) . . ?
C37 C19 C20 119.9(9) . . ?
O3 C20 N4 114.2(9) . . ?
O3 C20 C21 105.7(8) . . ?
N4 C20 C21 106.6(8) . . ?
O3 C20 C19 115.7(8) . . ?
N4 C20 C19 106.4(7) . . ?
C21 C20 C19 107.7(10) . . ?
N5 C21 C22 106.8(12) . . ?
N5 C21 C20 121.4(8) . . ?
C22 C21 C20 131.6(11) . . ?
C23 C22 C21 107.7(10) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
C22 C23 C24 108.8(10) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
N5 C24 C25 123.3(8) . . ?
N5 C24 C23 104.7(11) . . ?
C25 C24 C23 132.0(11) . . ?
C26 C25 C24 126.1(11) . . ?
C26 C25 C65 118.5(12) . . ?
C24 C25 C65 115.4(8) . . ?
C25 C26 N6 122.3(12) . . ?
C25 C26 C27 128.6(11) . . ?
N6 C26 C27 108.8(8) . . ?
C28 C27 C26 107.8(11) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
C27 C28 C29 107.2(10) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N6 C29 C30 123.3(12) . . ?
N6 C29 C28 111.7(9) . . ?
C30 C29 C28 124.9(10) . . ?
C31 C30 C29 123.3(10) . . ?
C31 C30 C71 117.0(10) . . ?
C29 C30 C71 119.7(11) . . ?
N7 C31 C30 124.6(10) . . ?
N7 C31 C32 107.6(10) . . ?
C30 C31 C32 127.4(10) . . ?
C33 C32 C31 108.3(9) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
C32 C33 C34 108.0(11) . . ?
C32 C33 H33 126.0 . . ?
C34 C33 H33 126.0 . . ?
C35 C34 N7 127.3(8) . . ?
C35 C34 C33 126.8(11) . . ?
N7 C34 C33 105.8(10) . . ?
C34 C35 C77 120.2(8) . . ?
C34 C35 C36 122.1(10) . . ?
C77 C35 C36 117.7(9) . . ?
N8 C36 C37 109.0(8) . . ?
N8 C36 C35 118.9(9) . . ?
C37 C36 C35 132.1(9) . . ?
C19 C37 C38 124.6(9) . . ?
C19 C37 C36 129.2(8) . . ?
C38 C37 C36 106.2(9) . . ?
C39 C38 C37 108.3(8) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
C38 C39 N8 108.2(9) . . ?
C38 C39 C40 130.3(10) . . ?
N8 C39 C40 121.4(11) . . ?
O2 C40 C39 127.7(11) . . ?
O2 C40 C83 120.0(11) . . ?
C39 C40 C83 112.2(12) . . ?
C42 C41 C46 116.6(13) . . ?
C42 C41 C1 128.2(15) . . ?
C46 C41 C1 115.2(16) . . ?
F1 C42 C43 120.9(16) . . ?
F1 C42 C41 117.4(12) . . ?
C43 C42 C41 121.5(14) . . ?
C44 C43 C42 123.5(17) . . ?
C44 C43 F2 117.3(13) . . ?
C42 C43 F2 119.0(13) . . ?
C43 C44 F3 120.2(16) . . ?
C43 C44 C45 117.6(13) . . ?
F3 C44 C45 120.3(14) . . ?
F4 C45 C46 120.5(18) . . ?
F4 C45 C44 118.4(15) . . ?
C46 C45 C44 119.5(16) . . ?
F5 C46 C45 120.8(17) . . ?
F5 C46 C41 119.6(15) . . ?
C45 C46 C41 119.6(17) . . ?
C48 C47 C52 112.8(12) . . ?
C48 C47 C6 124.8(12) . . ?
C52 C47 C6 122.2(13) . . ?
C47 C48 F6 119.2(11) . . ?
C47 C48 C49 126.5(14) . . ?
F6 C48 C49 114.1(14) . . ?
C50 C49 F7 119.6(14) . . ?
C50 C49 C48 119.9(16) . . ?
F7 C49 C48 120.4(16) . . ?
C49 C50 F8 122.6(19) . . ?
C49 C50 C51 118.8(13) . . ?
F8 C50 C51 118.0(17) . . ?
F9 C51 C52 120.7(18) . . ?
F9 C51 C50 122.1(14) . . ?
C52 C51 C50 116.7(14) . . ?
C47 C52 C51 124.8(16) . . ?
C47 C52 F10 118.8(11) . . ?
C51 C52 F10 116.3(13) . . ?
C54 C53 C58 113.9(13) . . ?
C54 C53 C11 121.2(12) . . ?
C58 C53 C11 124.9(13) . . ?
F11 C54 C53 121.0(12) . . ?
F11 C54 C55 115.7(17) . . ?
C53 C54 C55 123.1(16) . . ?
C56 C55 F12 121.5(16) . . ?
C56 C55 C54 117.8(17) . . ?
F12 C55 C54 120.6(18) . . ?
C57 C56 C55 121.2(14) . . ?
C57 C56 F13 123.8(19) . . ?
C55 C56 F13 115(2) . . ?
C56 C57 F14 120.3(15) . . ?
C56 C57 C58 119.5(18) . . ?
F14 C57 C58 120.2(19) . . ?
F15 C58 C57 118.2(16) . . ?
F15 C58 C53 117.5(12) . . ?
C57 C58 C53 124.3(17) . . ?
C60 C59 C64 116.9(11) . . ?
C60 C59 C16 124.2(12) . . ?
C64 C59 C16 118.9(12) . . ?
F16 C60 C59 119.1(11) . . ?
F16 C60 C61 117.2(15) . . ?
C59 C60 C61 123.6(17) . . ?
F17 C61 C62 119.8(12) . . ?
F17 C61 C60 122.4(17) . . ?
C62 C61 C60 117.8(17) . . ?
C63 C62 C61 121.7(12) . . ?
C63 C62 F18 119.9(18) . . ?
C61 C62 F18 118.3(17) . . ?
F19 C63 C62 121.3(13) . . ?
F19 C63 C64 119.9(17) . . ?
C62 C63 C64 118.7(16) . . ?
F20 C64 C59 120.1(11) . . ?
F20 C64 C63 118.6(17) . . ?
C59 C64 C63 121.2(15) . . ?
C70 C65 C66 117.2(11) . . ?
C70 C65 C25 122.8(9) . . ?
C66 C65 C25 120.0(10) . . ?
F21 C66 C65 121.5(11) . . ?
F21 C66 C67 118.5(9) . . ?
C65 C66 C67 120.0(10) . . ?
C68 C67 F22 121.8(11) . . ?
C68 C67 C66 119.4(10) . . ?
F22 C67 C66 118.7(10) . . ?
C67 C68 C69 120.9(11) . . ?
C67 C68 F23 118.9(11) . . ?
C69 C68 F23 120.0(12) . . ?
F24 C69 C68 119.1(12) . . ?
F24 C69 C70 121.3(10) . . ?
C68 C69 C70 119.7(11) . . ?
F25 C70 C65 119.3(10) . . ?
F25 C70 C69 117.9(10) . . ?
C65 C70 C69 122.8(10) . . ?
C76 C71 C72 115.3(10) . . ?
C76 C71 C30 122.6(10) . . ?
C72 C71 C30 122.0(10) . . ?
F26 C72 C73 120.7(11) . . ?
F26 C72 C71 117.8(10) . . ?
C73 C72 C71 121.4(12) . . ?
C74 C73 C72 120.9(12) . . ?
C74 C73 F27 120.6(11) . . ?
C72 C73 F27 118.5(12) . . ?
C73 C74 F28 120.8(11) . . ?
C73 C74 C75 120.1(10) . . ?
F28 C74 C75 119.1(11) . . ?
F29 C75 C76 121.0(10) . . ?
F29 C75 C74 119.6(10) . . ?
C76 C75 C74 119.4(10) . . ?
F30 C76 C75 118.0(10) . . ?
F30 C76 C71 118.9(9) . . ?
C75 C76 C71 122.9(10) . . ?
C78 C77 C82 112.3(13) . . ?
C78 C77 C35 126.9(15) . . ?
C82 C77 C35 120.7(12) . . ?
C77 C78 F31 115.1(13) . . ?
C77 C78 C79 125.2(17) . . ?
F31 C78 C79 119.7(13) . . ?
C80 C79 F32 121.4(15) . . ?
C80 C79 C78 119.9(14) . . ?
F32 C79 C78 118.6(16) . . ?
C79 C80 F33 120.7(16) . . ?
C79 C80 C81 120.1(16) . . ?
F33 C80 C81 119.1(19) . . ?
F34 C81 C80 124.0(17) . . ?
F34 C81 C82 117.9(17) . . ?
C80 C81 C82 118.1(19) . . ?
C77 C82 F35 118.9(13) . . ?
C77 C82 C81 124.0(15) . . ?
F35 C82 C81 117.0(17) . . ?
C84 C83 C88 120.2(17) . . ?
C84 C83 C40 120.1(19) . . ?
C88 C83 C40 119.4(16) . . ?
C83 C84 F36 125.1(19) . . ?
C83 C84 C85 119(2) . . ?
F36 C84 C85 116(2) . . ?
F37 C85 C86 126.1(17) . . ?
F37 C85 C84 118(2) . . ?
C86 C85 C84 116.2(19) . . ?
C87 C86 C85 122.7(17) . . ?
C87 C86 F38 123(2) . . ?
C85 C86 F38 112.7(18) . . ?
C86 C87 C88 119(2) . . ?
C86 C87 F39 119.4(16) . . ?
C88 C87 F39 120.8(18) . . ?
C87 C88 F40 115.6(18) . . ?
C87 C88 C83 121.7(18) . . ?
F40 C88 C83 122.7(12) . . ?
O3 C89 H89A 109.5 . . ?
O3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 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 C2 C3 11(2) . . . . ?
C5 N1 C2 C1 177.7(19) . . . . ?
O1 C1 C2 N1 12(4) . . . . ?
C41 C1 C2 N1 -179.3(18) . . . . ?
O1 C1 C2 C3 174(2) . . . . ?
C41 C1 C2 C3 -17(4) . . . . ?
N1 C2 C3 C4 -8(2) . . . . ?
C1 C2 C3 C4 -173(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 N1 C5 C4 -9(2) . . . . ?
C2 N1 C5 C6 168.4(15) . . . . ?
C3 C4 C5 N1 4(2) . . . . ?
C3 C4 C5 C6 -173.7(16) . . . . ?
N1 C5 C6 C7 14(3) . . . . ?
C4 C5 C6 C7 -168.3(16) . . . . ?
N1 C5 C6 C47 -162.9(16) . . . . ?
C4 C5 C6 C47 14(2) . . . . ?
C5 C6 C7 C8 -170.8(14) . . . . ?
C47 C6 C7 C8 6(2) . . . . ?
C5 C6 C7 N2 10(2) . . . . ?
C47 C6 C7 N2 -172.8(12) . . . . ?
C10 N2 C7 C6 -176.5(13) . . . . ?
C10 N2 C7 C8 4.2(15) . . . . ?
C6 C7 C8 C9 176.1(14) . . . . ?
N2 C7 C8 C9 -4.6(17) . . . . ?
C7 C8 C9 C10 3.1(17) . . . . ?
C7 N2 C10 C11 -179.7(12) . . . . ?
C7 N2 C10 C9 -2.3(15) . . . . ?
C8 C9 C10 N2 -0.5(18) . . . . ?
C8 C9 C10 C11 177.0(13) . . . . ?
N2 C10 C11 C12 4(2) . . . . ?
C9 C10 C11 C12 -172.9(13) . . . . ?
N2 C10 C11 C53 -174.7(13) . . . . ?
C9 C10 C11 C53 8(2) . . . . ?
C15 N3 C12 C11 175.4(13) . . . . ?
C15 N3 C12 C13 -2.0(16) . . . . ?
C10 C11 C12 N3 -179.1(12) . . . . ?
C53 C11 C12 N3 0(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C53 C11 C12 C13 176.5(15) . . . . ?
N3 C12 C13 C14 1.4(17) . . . . ?
C11 C12 C13 C14 -175.7(15) . . . . ?
C12 C13 C14 C15 -0.3(17) . . . . ?
C12 N3 C15 C16 -178.2(13) . . . . ?
C12 N3 C15 C14 1.9(16) . . . . ?
C13 C14 C15 N3 -1.0(16) . . . . ?
C13 C14 C15 C16 179.2(15) . . . . ?
N3 C15 C16 C17 9(2) . . . . ?
C14 C15 C16 C17 -171.0(13) . . . . ?
N3 C15 C16 C59 175.5(13) . . . . ?
C14 C15 C16 C59 -5(2) . . . . ?
C20 N4 C17 C16 171.5(11) . . . . ?
C20 N4 C17 C18 -4.2(15) . . . . ?
C15 C16 C17 N4 -16(2) . . . . ?
C59 C16 C17 N4 177.3(12) . . . . ?
C15 C16 C17 C18 159.6(12) . . . . ?
C59 C16 C17 C18 -7(2) . . . . ?
N4 C17 C18 C19 2.4(16) . . . . ?
C16 C17 C18 C19 -173.1(12) . . . . ?
C17 C18 C19 C37 169.9(14) . . . . ?
C17 C18 C19 C20 0.5(14) . . . . ?
C89 O3 C20 N4 -61.3(12) . . . . ?
C89 O3 C20 C21 -178.1(9) . . . . ?
C89 O3 C20 C19 62.8(14) . . . . ?
C17 N4 C20 O3 133.2(10) . . . . ?
C17 N4 C20 C21 -110.5(10) . . . . ?
C17 N4 C20 C19 4.3(13) . . . . ?
C18 C19 C20 O3 -130.8(11) . . . . ?
C37 C19 C20 O3 57.9(17) . . . . ?
C18 C19 C20 N4 -2.8(14) . . . . ?
C37 C19 C20 N4 -174.1(11) . . . . ?
C18 C19 C20 C21 111.2(11) . . . . ?
C37 C19 C20 C21 -60.1(13) . . . . ?
C24 N5 C21 C22 -0.5(11) . . . . ?
C24 N5 C21 C20 -176.3(9) . . . . ?
O3 C20 C21 N5 -168.9(8) . . . . ?
N4 C20 C21 N5 69.2(11) . . . . ?
C19 C20 C21 N5 -44.7(12) . . . . ?
O3 C20 C21 C22 16.5(14) . . . . ?
N4 C20 C21 C22 -105.4(11) . . . . ?
C19 C20 C21 C22 140.8(10) . . . . ?
N5 C21 C22 C23 -0.4(12) . . . . ?
C20 C21 C22 C23 174.7(10) . . . . ?
C21 C22 C23 C24 1.2(13) . . . . ?
C21 N5 C24 C25 179.7(9) . . . . ?
C21 N5 C24 C23 1.2(11) . . . . ?
C22 C23 C24 N5 -1.4(12) . . . . ?
C22 C23 C24 C25 -179.7(11) . . . . ?
N5 C24 C25 C26 9.0(17) . . . . ?
C23 C24 C25 C26 -173.0(11) . . . . ?
N5 C24 C25 C65 -169.9(9) . . . . ?
C23 C24 C25 C65 8.1(17) . . . . ?
C24 C25 C26 N6 4.6(17) . . . . ?
C65 C25 C26 N6 -176.5(9) . . . . ?
C24 C25 C26 C27 -169.0(11) . . . . ?
C65 C25 C26 C27 9.8(18) . . . . ?
C29 N6 C26 C25 -174.8(10) . . . . ?
C29 N6 C26 C27 0.0(12) . . . . ?
C25 C26 C27 C28 175.1(12) . . . . ?
N6 C26 C27 C28 0.7(14) . . . . ?
C26 C27 C28 C29 -1.1(14) . . . . ?
C26 N6 C29 C30 -176.1(11) . . . . ?
C26 N6 C29 C28 -0.6(13) . . . . ?
C27 C28 C29 N6 1.1(15) . . . . ?
C27 C28 C29 C30 176.5(11) . . . . ?
N6 C29 C30 C31 12.5(19) . . . . ?
C28 C29 C30 C31 -162.4(12) . . . . ?
N6 C29 C30 C71 -165.9(11) . . . . ?
C28 C29 C30 C71 19.2(18) . . . . ?
C34 N7 C31 C30 172.5(12) . . . . ?
C34 N7 C31 C32 -1.1(15) . . . . ?
C29 C30 C31 N7 7(2) . . . . ?
C71 C30 C31 N7 -174.2(11) . . . . ?
C29 C30 C31 C32 179.7(13) . . . . ?
C71 C30 C31 C32 -2(2) . . . . ?
N7 C31 C32 C33 0.4(16) . . . . ?
C30 C31 C32 C33 -173.0(13) . . . . ?
C31 C32 C33 C34 0.4(16) . . . . ?
C31 N7 C34 C35 -175.5(13) . . . . ?
C31 N7 C34 C33 1.4(14) . . . . ?
C32 C33 C34 C35 175.8(13) . . . . ?
C32 C33 C34 N7 -1.1(15) . . . . ?
N7 C34 C35 C77 174.2(12) . . . . ?
C33 C34 C35 C77 -2(2) . . . . ?
N7 C34 C35 C36 -6(2) . . . . ?
C33 C34 C35 C36 178.3(12) . . . . ?
C39 N8 C36 C37 3.3(16) . . . . ?
C39 N8 C36 C35 -178.2(12) . . . . ?
C34 C35 C36 N8 119.4(14) . . . . ?
C77 C35 C36 N8 -60.3(18) . . . . ?
C34 C35 C36 C37 -63(2) . . . . ?
C77 C35 C36 C37 117.7(15) . . . . ?
C18 C19 C37 C38 -177.2(14) . . . . ?
C20 C19 C37 C38 -9(2) . . . . ?
C18 C19 C37 C36 4(3) . . . . ?
C20 C19 C37 C36 172.2(12) . . . . ?
N8 C36 C37 C19 179.0(13) . . . . ?
C35 C36 C37 C19 1(2) . . . . ?
N8 C36 C37 C38 0.1(15) . . . . ?
C35 C36 C37 C38 -178.1(13) . . . . ?
C19 C37 C38 C39 177.4(13) . . . . ?
C36 C37 C38 C39 -3.6(16) . . . . ?
C37 C38 C39 N8 5.6(17) . . . . ?
C37 C38 C39 C40 -172.5(17) . . . . ?
C36 N8 C39 C38 -5.6(17) . . . . ?
C36 N8 C39 C40 172.7(15) . . . . ?
C38 C39 C40 O2 178(2) . . . . ?
N8 C39 C40 O2 1(3) . . . . ?
C38 C39 C40 C83 -5(3) . . . . ?
N8 C39 C40 C83 176.8(15) . . . . ?
O1 C1 C41 C42 115(2) . . . . ?
C2 C1 C41 C42 -54(3) . . . . ?
O1 C1 C41 C46 -67(3) . . . . ?
C2 C1 C41 C46 124(2) . . . . ?
C46 C41 C42 F1 -173.1(15) . . . . ?
C1 C41 C42 F1 4.8(17) . . . . ?
C46 C41 C42 C43 1.9(13) . . . . ?
C1 C41 C42 C43 179.8(16) . . . . ?
F1 C42 C43 C44 -180.0(16) . . . . ?
C41 C42 C43 C44 5.2(14) . . . . ?
F1 C42 C43 F2 -5.0(15) . . . . ?
C41 C42 C43 F2 -179.8(13) . . . . ?
C42 C43 C44 F3 -178.4(12) . . . . ?
F2 C43 C44 F3 7(2) . . . . ?
C42 C43 C44 C45 -14(2) . . . . ?
F2 C43 C44 C45 171.1(16) . . . . ?
C43 C44 C45 F4 -178.6(18) . . . . ?
F3 C44 C45 F4 -14(3) . . . . ?
C43 C44 C45 C46 15(3) . . . . ?
F3 C44 C45 C46 180.0(17) . . . . ?
F4 C45 C46 F5 6(4) . . . . ?
C44 C45 C46 F5 172(2) . . . . ?
F4 C45 C46 C41 -174.6(18) . . . . ?
C44 C45 C46 C41 -9(3) . . . . ?
C42 C41 C46 F5 179.6(16) . . . . ?
C1 C41 C46 F5 1(3) . . . . ?
C42 C41 C46 C45 0(2) . . . . ?
C1 C41 C46 C45 -177.8(18) . . . . ?
C7 C6 C47 C48 -123.4(15) . . . . ?
C5 C6 C47 C48 54(2) . . . . ?
C7 C6 C47 C52 63.0(19) . . . . ?
C5 C6 C47 C52 -119.5(15) . . . . ?
C52 C47 C48 F6 -176.6(11) . . . . ?
C6 C47 C48 F6 9(2) . . . . ?
C52 C47 C48 C49 -2(2) . . . . ?
C6 C47 C48 C49 -175.9(13) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
F6 C48 C49 C50 173.9(14) . . . . ?
C47 C48 C49 F7 -176.6(13) . . . . ?
F6 C48 C49 F7 -1.7(18) . . . . ?
F7 C49 C50 F8 -7(3) . . . . ?
C48 C49 C50 F8 177.4(14) . . . . ?
F7 C49 C50 C51 -178.0(14) . . . . ?
C48 C49 C50 C51 6(3) . . . . ?
C49 C50 C51 F9 179.5(15) . . . . ?
F8 C50 C51 F9 8(3) . . . . ?
C49 C50 C51 C52 -8(3) . . . . ?
F8 C50 C51 C52 180.0(13) . . . . ?
C48 C47 C52 C51 -1(2) . . . . ?
C6 C47 C52 C51 173.4(13) . . . . ?
C48 C47 C52 F10 -176.8(12) . . . . ?
C6 C47 C52 F10 -3(2) . . . . ?
F9 C51 C52 C47 178.0(13) . . . . ?
C50 C51 C52 C47 6(2) . . . . ?
F9 C51 C52 F10 -6(2) . . . . ?
C50 C51 C52 F10 -178.1(14) . . . . ?
C12 C11 C53 C54 -114.6(13) . . . . ?
C10 C11 C53 C54 64.4(16) . . . . ?
C12 C11 C53 C58 64.9(16) . . . . ?
C10 C11 C53 C58 -116.1(13) . . . . ?
C58 C53 C54 F11 -177.4(10) . . . . ?
C11 C53 C54 F11 2.1(17) . . . . ?
C58 C53 C54 C55 -3.3(17) . . . . ?
C11 C53 C54 C55 176.2(10) . . . . ?
F11 C54 C55 C56 178.9(11) . . . . ?
C53 C54 C55 C56 4.5(19) . . . . ?
F11 C54 C55 F12 -5.0(17) . . . . ?
C53 C54 C55 F12 -179.3(11) . . . . ?
F12 C55 C56 C57 179.3(12) . . . . ?
C54 C55 C56 C57 -5(2) . . . . ?
F12 C55 C56 F13 3.3(18) . . . . ?
C54 C55 C56 F13 179.5(10) . . . . ?
C55 C56 C57 F14 -178.2(11) . . . . ?
F13 C56 C57 F14 -3(2) . . . . ?
C55 C56 C57 C58 4(2) . . . . ?
F13 C56 C57 C58 179.3(10) . . . . ?
C56 C57 C58 F15 177.9(12) . . . . ?
F14 C57 C58 F15 -0.2(17) . . . . ?
C56 C57 C58 C53 -3(2) . . . . ?
F14 C57 C58 C53 179.3(10) . . . . ?
C54 C53 C58 F15 -178.1(9) . . . . ?
C11 C53 C58 F15 2.3(16) . . . . ?
C54 C53 C58 C57 2.4(16) . . . . ?
C11 C53 C58 C57 -177.1(10) . . . . ?
C15 C16 C59 C60 -85.4(17) . . . . ?
C17 C16 C59 C60 81.0(15) . . . . ?
C15 C16 C59 C64 96.8(15) . . . . ?
C17 C16 C59 C64 -96.8(14) . . . . ?
C64 C59 C60 F16 179.1(12) . . . . ?
C16 C59 C60 F16 1.3(19) . . . . ?
C64 C59 C60 C61 -3.0(19) . . . . ?
C16 C59 C60 C61 179.1(11) . . . . ?
F16 C60 C61 F17 -2(2) . . . . ?
C59 C60 C61 F17 179.7(12) . . . . ?
F16 C60 C61 C62 -179.8(13) . . . . ?
C59 C60 C61 C62 2(2) . . . . ?
F17 C61 C62 C63 -178.6(12) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
F17 C61 C62 F18 1(2) . . . . ?
C60 C61 C62 F18 178.9(11) . . . . ?
C61 C62 C63 F19 -178.4(12) . . . . ?
F18 C62 C63 F19 1.6(19) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
F18 C62 C63 C64 -179.2(10) . . . . ?
C60 C59 C64 F20 -178.9(11) . . . . ?
C16 C59 C64 F20 -1.0(16) . . . . ?
C60 C59 C64 C63 2.6(17) . . . . ?
C16 C59 C64 C63 -179.4(9) . . . . ?
F19 C63 C64 F20 -0.9(17) . . . . ?
C62 C63 C64 F20 180.0(11) . . . . ?
F19 C63 C64 C59 177.6(11) . . . . ?
C62 C63 C64 C59 -1.6(18) . . . . ?
C26 C25 C65 C70 94.5(13) . . . . ?
C24 C25 C65 C70 -86.5(14) . . . . ?
C26 C25 C65 C66 -84.9(14) . . . . ?
C24 C25 C65 C66 94.0(12) . . . . ?
C70 C65 C66 F21 179.5(10) . . . . ?
C25 C65 C66 F21 -1.0(17) . . . . ?
C70 C65 C66 C67 1.4(16) . . . . ?
C25 C65 C66 C67 -179.2(10) . . . . ?
F21 C66 C67 C68 -177.3(11) . . . . ?
C65 C66 C67 C68 0.9(18) . . . . ?
F21 C66 C67 F22 1.4(16) . . . . ?
C65 C66 C67 F22 179.6(10) . . . . ?
F22 C67 C68 C69 179.0(11) . . . . ?
C66 C67 C68 C69 -2.4(19) . . . . ?
F22 C67 C68 F23 3.3(18) . . . . ?
C66 C67 C68 F23 -178.0(10) . . . . ?
C67 C68 C69 F24 -178.3(11) . . . . ?
F23 C68 C69 F24 -2.7(17) . . . . ?
C67 C68 C69 C70 1.4(19) . . . . ?
F23 C68 C69 C70 177.1(10) . . . . ?
C66 C65 C70 F25 -179.7(10) . . . . ?
C25 C65 C70 F25 0.8(17) . . . . ?
C66 C65 C70 C69 -2.4(17) . . . . ?
C25 C65 C70 C69 178.2(11) . . . . ?
F24 C69 C70 F25 -1.8(17) . . . . ?
C68 C69 C70 F25 178.4(11) . . . . ?
F24 C69 C70 C65 -179.2(11) . . . . ?
C68 C69 C70 C65 1.0(18) . . . . ?
C31 C30 C71 C76 -109.1(15) . . . . ?
C29 C30 C71 C76 69.4(19) . . . . ?
C31 C30 C71 C72 72.2(18) . . . . ?
C29 C30 C71 C72 -109.3(14) . . . . ?
C76 C71 C72 F26 178.0(13) . . . . ?
C30 C71 C72 F26 -3(2) . . . . ?
C76 C71 C72 C73 3(2) . . . . ?
C30 C71 C72 C73 -178.5(15) . . . . ?
F26 C72 C73 C74 -178.1(16) . . . . ?
C71 C72 C73 C74 -3(3) . . . . ?
F26 C72 C73 F27 3(3) . . . . ?
C71 C72 C73 F27 178.0(15) . . . . ?
C72 C73 C74 F28 178.4(15) . . . . ?
F27 C73 C74 F28 -3(3) . . . . ?
C72 C73 C74 C75 1(3) . . . . ?
F27 C73 C74 C75 -180.0(15) . . . . ?
C73 C74 C75 F29 -178.6(16) . . . . ?
F28 C74 C75 F29 4(2) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
F28 C74 C75 C76 -176.5(14) . . . . ?
F29 C75 C76 F30 3(2) . . . . ?
C74 C75 C76 F30 -176.4(13) . . . . ?
F29 C75 C76 C71 178.5(14) . . . . ?
C74 C75 C76 C71 -1(2) . . . . ?
C72 C71 C76 F30 174.6(12) . . . . ?
C30 C71 C76 F30 -4(2) . . . . ?
C72 C71 C76 C75 -1(2) . . . . ?
C30 C71 C76 C75 -179.5(13) . . . . ?
C34 C35 C77 C78 -63.3(15) . . . . ?
C36 C35 C77 C78 116.4(11) . . . . ?
C34 C35 C77 C82 117.4(14) . . . . ?
C36 C35 C77 C82 -62.9(15) . . . . ?
C82 C77 C78 F31 -179.0(10) . . . . ?
C35 C77 C78 F31 1.7(11) . . . . ?
C82 C77 C78 C79 -0.9(10) . . . . ?
C35 C77 C78 C79 179.8(9) . . . . ?
C77 C78 C79 C80 -3.6(13) . . . . ?
F31 C78 C79 C80 174.4(13) . . . . ?
C77 C78 C79 F32 179.2(9) . . . . ?
F31 C78 C79 F32 -2.8(11) . . . . ?
F32 C79 C80 F33 -1(2) . . . . ?
C78 C79 C80 F33 -177.6(10) . . . . ?
F32 C79 C80 C81 -176.1(12) . . . . ?
C78 C79 C80 C81 7(2) . . . . ?
C79 C80 C81 F34 175.1(16) . . . . ?
F33 C80 C81 F34 -1(3) . . . . ?
C79 C80 C81 C82 -6(2) . . . . ?
F33 C80 C81 C82 178.8(13) . . . . ?
C78 C77 C82 F35 -176.7(9) . . . . ?
C35 C77 C82 F35 2.7(18) . . . . ?
C78 C77 C82 C81 2.1(18) . . . . ?
C35 C77 C82 C81 -178.5(12) . . . . ?
F34 C81 C82 C77 -179.7(14) . . . . ?
C80 C81 C82 C77 1(2) . . . . ?
F34 C81 C82 F35 -1(2) . . . . ?
C80 C81 C82 F35 179.7(14) . . . . ?
O2 C40 C83 C84 -108(2) . . . . ?
C39 C40 C83 C84 75.9(19) . . . . ?
O2 C40 C83 C88 79(3) . . . . ?
C39 C40 C83 C88 -97.4(18) . . . . ?
C88 C83 C84 F36 177.1(16) . . . . ?
C40 C83 C84 F36 3.9(17) . . . . ?
C88 C83 C84 C85 -0.3(12) . . . . ?
C40 C83 C84 C85 -173.5(13) . . . . ?
C83 C84 C85 F37 176.3(15) . . . . ?
F36 C84 C85 F37 -1.3(16) . . . . ?
C83 C84 C85 C86 -5.9(14) . . . . ?
F36 C84 C85 C86 176.4(18) . . . . ?
F37 C85 C86 C87 -173(2) . . . . ?
C84 C85 C86 C87 9(3) . . . . ?
F37 C85 C86 F38 -8(3) . . . . ?
C84 C85 C86 F38 174.5(13) . . . . ?
C85 C86 C87 C88 -7(4) . . . . ?
F38 C86 C87 C88 -170.1(18) . . . . ?
C85 C86 C87 F39 166.0(18) . . . . ?
F38 C86 C87 F39 2(3) . . . . ?
C86 C87 C88 F40 179.5(19) . . . . ?
F39 C87 C88 F40 7(3) . . . . ?
C86 C87 C88 C83 0(3) . . . . ?
F39 C87 C88 C83 -172.8(15) . . . . ?
C84 C83 C88 C87 4(2) . . . . ?
C40 C83 C88 C87 176.8(16) . . . . ?
C84 C83 C88 F40 -176.3(13) . . . . ?
C40 C83 C88 F40 -3(2) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.368
_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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1430597'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H20 F40 N8 Ni O3, 4(C2 H3 N)'
_chemical_formula_sum            'C97 H32 F40 N12 Ni O3'
_chemical_formula_weight         2232.05

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.057(2)
_cell_length_b                   14.080(2)
_cell_length_c                   24.646(4)
_cell_angle_alpha                92.257(3)
_cell_angle_beta                 101.581(2)
_cell_angle_gamma                108.230(2)
_cell_volume                     4511.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             2220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.359
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_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            31515
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.848
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             19290
_reflns_number_gt                13982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19290
_refine_ls_number_parameters     1379
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2485
_refine_ls_wR_factor_gt          0.2149
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_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 0.27457(3) 0.19988(3) 0.11712(2) 0.02287(13) Uani 1 1 d . . . . .
F1 F -0.0245(2) -0.17462(19) 0.09300(10) 0.0465(6) Uani 1 1 d . U . . .
F2 F -0.1007(3) -0.3496(3) 0.13492(16) 0.0971(15) Uani 1 1 d . U . . .
F3 F 0.0115(5) -0.3926(3) 0.2270(2) 0.167(3) Uani 1 1 d . U . . .
F4 F 0.1950(4) -0.2602(3) 0.28077(17) 0.119(2) Uani 1 1 d . U . . .
F5 F 0.2662(2) -0.08246(19) 0.24229(11) 0.0502(7) Uani 1 1 d . U . . .
F6 F 0.0365(2) 0.3655(2) 0.17962(10) 0.0464(6) Uani 1 1 d . . . . .
F7 F -0.1224(2) 0.4340(2) 0.17648(14) 0.0620(8) Uani 1 1 d . . . . .
F8 F -0.2630(2) 0.4120(2) 0.08048(16) 0.0626(8) Uani 1 1 d . . . . .
F9 F -0.2503(2) 0.3107(3) -0.01291(14) 0.0661(9) Uani 1 1 d . . . . .
F10 F -0.0940(2) 0.2360(2) -0.00951(10) 0.0504(7) Uani 1 1 d . . . . .
F11 F 0.2283(2) 0.2000(3) -0.09863(11) 0.0633(9) Uani 1 1 d . . . . .
F12 F 0.2755(3) 0.2530(4) -0.19534(12) 0.116(2) Uani 1 1 d . . . . .
F13 F 0.4592(3) 0.3928(4) -0.19627(14) 0.117(2) Uani 1 1 d . . . . .
F14 F 0.5942(3) 0.4801(3) -0.09850(14) 0.0895(14) Uani 1 1 d . . . . .
F15 F 0.5478(2) 0.4265(2) -0.00208(11) 0.0527(7) Uani 1 1 d . . . . .
F16 F 0.69959(19) 0.2583(2) 0.17070(11) 0.0447(6) Uani 1 1 d . . . . .
F17 F 0.8553(2) 0.1996(3) 0.22222(15) 0.0634(8) Uani 1 1 d . . . . .
F18 F 0.8175(2) 0.0358(3) 0.27806(17) 0.0768(11) Uani 1 1 d . . . . .
F19 F 0.6230(2) -0.0686(3) 0.28360(15) 0.0658(9) Uani 1 1 d . . . . .
F20 F 0.4658(2) -0.0105(2) 0.23235(12) 0.0484(6) Uani 1 1 d . . . . .
F21 F 0.0854(3) 0.0840(3) 0.43910(16) 0.0814(12) Uani 1 1 d . . . . .
F22 F -0.1026(4) 0.0292(3) 0.4632(2) 0.1088(17) Uani 1 1 d . . . . .
F23 F -0.2592(3) -0.1243(3) 0.39950(19) 0.0865(13) Uani 1 1 d . . . . .
F24 F -0.2292(3) -0.2177(3) 0.30995(16) 0.0876(13) Uani 1 1 d . . . . .
F25 F -0.0437(3) -0.1603(3) 0.28410(13) 0.0753(11) Uani 1 1 d . . . . .
F26 F 0.5839(3) -0.0534(2) 0.49978(11) 0.0558(8) Uani 1 1 d . . . . .
F27 F 0.6491(3) -0.2083(3) 0.52608(14) 0.0658(9) Uani 1 1 d . . . . .
F28 F 0.6047(3) -0.3676(2) 0.45018(18) 0.0721(10) Uani 1 1 d . . . . .
F29 F 0.4880(3) -0.3733(2) 0.34687(18) 0.0836(12) Uani 1 1 d . . . . .
F30 F 0.4219(3) -0.2179(2) 0.31963(13) 0.0607(8) Uani 1 1 d . . . . .
F31 F 0.7551(2) 0.3271(2) 0.49735(11) 0.0503(7) Uani 1 1 d . . . . .
F32 F 0.9252(2) 0.4827(3) 0.52986(14) 0.0720(10) Uani 1 1 d . . . . .
F33 F 0.9539(3) 0.6482(3) 0.4769(2) 0.0976(15) Uani 1 1 d . . . . .
F34 F 0.8094(4) 0.6546(3) 0.3870(2) 0.1098(16) Uani 1 1 d . . . . .
F35 F 0.6399(3) 0.4965(2) 0.35019(14) 0.0668(9) Uani 1 1 d . . . . .
F36 F 0.2673(4) 0.6202(4) 0.3801(2) 0.1172(19) Uani 1 1 d . U . . .
F37 F 0.0694(5) 0.6013(7) 0.3381(3) 0.182(3) Uani 1 1 d . U . . .
F38 F -0.0782(4) 0.4097(9) 0.3325(3) 0.214(4) Uani 1 1 d . U . . .
F39 F -0.0242(3) 0.2606(5) 0.3767(3) 0.156(3) Uani 1 1 d . U . . .
F40 F 0.1739(3) 0.2904(3) 0.4269(3) 0.1158(19) Uani 1 1 d . U . . .
O1 O 0.2452(2) -0.0058(2) 0.13054(12) 0.0377(6) Uani 1 1 d . . . . .
O2 O 0.3779(2) 0.5276(2) 0.47259(11) 0.0360(6) Uani 1 1 d . . . . .
O3 O 0.29846(19) 0.33523(18) 0.22507(10) 0.0255(5) Uani 1 1 d . . . . .
N1 N 0.1426(2) 0.1397(2) 0.12787(11) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.2201(2) 0.2605(2) 0.05808(11) 0.0260(6) Uani 1 1 d . . . . .
N3 N 0.3976(2) 0.2172(2) 0.09383(12) 0.0278(6) Uani 1 1 d . . . . .
N4 N 0.3408(2) 0.1963(2) 0.19144(11) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.2283(2) 0.1080(2) 0.28891(12) 0.0235(6) Uani 1 1 d . . . . .
H5N H 0.2798 0.0841 0.2949 0.028 Uiso 1 1 calc R U . . .
N6 N 0.3048(2) -0.0029(2) 0.36412(13) 0.0278(6) Uani 1 1 d . . . . .
N7 N 0.5065(2) 0.1363(2) 0.38889(12) 0.0248(6) Uani 1 1 d . . . . .
H7N H 0.4437 0.1393 0.3819 0.030 Uiso 1 1 calc R U . . .
N8 N 0.4780(2) 0.4014(2) 0.42396(12) 0.0247(6) Uani 1 1 d . . . . .
H8N H 0.5183 0.4305 0.4564 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1649(3) -0.0226(3) 0.14692(15) 0.0306(8) Uani 1 1 d . . . . .
C2 C 0.1079(3) 0.0470(3) 0.14646(14) 0.0252(7) Uani 1 1 d . . . . .
C3 C 0.0062(3) 0.0296(3) 0.15333(14) 0.0276(7) Uani 1 1 d . . . . .
H3 H -0.0348 -0.0278 0.1668 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0219(3) 0.1110(3) 0.13688(14) 0.0269(7) Uani 1 1 d . . . . .
H4 H -0.0857 0.1208 0.1371 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0624(3) 0.1773(3) 0.11960(14) 0.0246(7) Uani 1 1 d . . . . .
C6 C 0.0655(3) 0.2606(3) 0.08846(14) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.1388(3) 0.2959(3) 0.05796(15) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.1391(3) 0.3677(3) 0.01694(16) 0.0355(8) Uani 1 1 d . . . . .
H8 H 0.0930 0.4048 0.0087 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2189(3) 0.3709(3) -0.00730(16) 0.0357(9) Uani 1 1 d . . . . .
H9 H 0.2383 0.4104 -0.0361 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2682(3) 0.3039(3) 0.01854(14) 0.0315(8) Uani 1 1 d . . . . .
C11 C 0.3554(3) 0.2845(3) 0.00654(14) 0.0321(8) Uani 1 1 d . . . . .
C12 C 0.4119(3) 0.2387(3) 0.04203(15) 0.0322(8) Uani 1 1 d . . . . .
C13 C 0.4972(3) 0.2072(4) 0.03219(16) 0.0397(10) Uani 1 1 d . . . . .
H13 H 0.5231 0.2133 -0.0007 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5324(3) 0.1686(3) 0.07696(15) 0.0359(9) Uani 1 1 d . . . . .
H14 H 0.5863 0.1404 0.0817 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4720(3) 0.1779(3) 0.11790(15) 0.0300(8) Uani 1 1 d . . . . .
C16 C 0.4886(3) 0.1575(3) 0.17252(15) 0.0260(7) Uani 1 1 d . . . . .
C17 C 0.4310(3) 0.1852(3) 0.20877(13) 0.0222(6) Uani 1 1 d . . . . .
C18 C 0.4726(3) 0.2177(3) 0.26821(14) 0.0240(7) Uani 1 1 d . . . . .
H18 H 0.5333 0.2102 0.2898 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4109(2) 0.2596(2) 0.28692(13) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.3168(3) 0.2463(2) 0.23947(13) 0.0207(6) Uani 1 1 d . . . . .
C21 C 0.2223(2) 0.1840(2) 0.25796(13) 0.0211(6) Uani 1 1 d . . . . .
C22 C 0.1304(3) 0.2008(3) 0.25824(14) 0.0242(7) Uani 1 1 d . . . . .
H22 H 0.1071 0.2506 0.2403 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0786(3) 0.1308(3) 0.28983(14) 0.0267(7) Uani 1 1 d . . . . .
H23 H 0.0126 0.1233 0.2966 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1408(3) 0.0737(3) 0.30978(14) 0.0257(7) Uani 1 1 d . . . . .
C25 C 0.1290(3) -0.0024(3) 0.34669(16) 0.0298(8) Uani 1 1 d . . . . .
C26 C 0.2041(3) -0.0405(3) 0.37028(16) 0.0309(8) Uani 1 1 d . . . . .
C27 C 0.1929(3) -0.1266(3) 0.40193(19) 0.0385(9) Uani 1 1 d . . . . .
H27 H 0.1329 -0.1648 0.4133 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2840(3) -0.1416(3) 0.41185(18) 0.0381(9) Uani 1 1 d . . . . .
H28 H 0.3003 -0.1940 0.4306 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3536(3) -0.0622(3) 0.38835(15) 0.0297(8) Uani 1 1 d . . . . .
C30 C 0.4615(3) -0.0446(3) 0.39407(15) 0.0286(7) Uani 1 1 d . . . . .
C31 C 0.5295(3) 0.0481(3) 0.39280(14) 0.0265(7) Uani 1 1 d . . . . .
C32 C 0.6409(3) 0.0782(3) 0.40052(17) 0.0322(8) Uani 1 1 d . . . . .
H32 H 0.6801 0.0338 0.4033 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6792(3) 0.1795(3) 0.40312(16) 0.0308(8) Uani 1 1 d . . . . .
H33 H 0.7497 0.2182 0.4080 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5940(3) 0.2192(3) 0.39719(14) 0.0255(7) Uani 1 1 d . . . . .
C35 C 0.5953(3) 0.3168(3) 0.40029(14) 0.0242(7) Uani 1 1 d . . . . .
C36 C 0.4998(3) 0.3408(2) 0.38771(14) 0.0218(6) Uani 1 1 d . . . . .
C37 C 0.4178(3) 0.3119(2) 0.34029(13) 0.0224(6) Uani 1 1 d . . . . .
C38 C 0.3456(3) 0.3559(3) 0.35104(14) 0.0258(7) Uani 1 1 d . . . . .
H38 H 0.2815 0.3489 0.3268 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3832(3) 0.4107(3) 0.40261(14) 0.0252(7) Uani 1 1 d . . . . .
C40 C 0.3362(3) 0.4685(3) 0.42998(15) 0.0285(7) Uani 1 1 d . . . . .
C41 C 0.1212(3) -0.1219(3) 0.16825(16) 0.0336(8) Uani 1 1 d . U . . .
C42 C 0.0280(4) -0.1920(3) 0.14087(17) 0.0406(9) Uani 1 1 d . U . . .
C43 C -0.0096(5) -0.2820(4) 0.1608(2) 0.0636(15) Uani 1 1 d . U . . .
C44 C 0.0462(6) -0.3050(4) 0.2082(3) 0.084(2) Uani 1 1 d . U . . .
C45 C 0.1404(5) -0.2366(4) 0.2351(2) 0.0702(16) Uani 1 1 d . U . . .
C46 C 0.1755(4) -0.1466(3) 0.21532(19) 0.0455(10) Uani 1 1 d . U . . .
C47 C -0.0220(3) 0.3006(3) 0.08463(15) 0.0293(7) Uani 1 1 d . . . . .
C48 C -0.0343(3) 0.3503(3) 0.13158(17) 0.0338(8) Uani 1 1 d . . . . .
C49 C -0.1149(3) 0.3865(3) 0.1303(2) 0.0405(9) Uani 1 1 d . . . . .
C50 C -0.1861(3) 0.3748(3) 0.0817(2) 0.0412(10) Uani 1 1 d . . . . .
C51 C -0.1781(3) 0.3256(4) 0.0347(2) 0.0433(10) Uani 1 1 d . . . . .
C52 C -0.0977(3) 0.2882(3) 0.03641(17) 0.0360(9) Uani 1 1 d . . . . .
C53 C 0.3849(3) 0.3132(4) -0.04667(15) 0.0384(9) Uani 1 1 d . . . . .
C54 C 0.3183(4) 0.2699(4) -0.09745(17) 0.0503(12) Uani 1 1 d . . . . .
C55 C 0.3420(4) 0.2967(5) -0.14772(19) 0.0687(18) Uani 1 1 d . . . . .
C56 C 0.4346(5) 0.3679(6) -0.1476(2) 0.079(2) Uani 1 1 d . . . . .
C57 C 0.5034(4) 0.4113(5) -0.0987(2) 0.0643(16) Uani 1 1 d . . . . .
C58 C 0.4778(3) 0.3827(4) -0.04851(17) 0.0469(11) Uani 1 1 d . . . . .
C59 C 0.5760(3) 0.1242(3) 0.19819(15) 0.0284(7) Uani 1 1 d . . . . .
C60 C 0.6773(3) 0.1759(3) 0.19670(16) 0.0330(8) Uani 1 1 d . . . . .
C61 C 0.7574(3) 0.1468(4) 0.2231(2) 0.0437(10) Uani 1 1 d . . . . .
C62 C 0.7395(4) 0.0636(4) 0.2521(2) 0.0479(11) Uani 1 1 d . . . . .
C63 C 0.6407(4) 0.0112(4) 0.2555(2) 0.0445(10) Uani 1 1 d . . . . .
C64 C 0.5610(3) 0.0417(3) 0.22850(17) 0.0347(8) Uani 1 1 d . . . . .
C65 C 0.0260(3) -0.0374(3) 0.36124(17) 0.0345(9) Uani 1 1 d . . . . .
C66 C 0.0092(4) 0.0093(4) 0.4069(2) 0.0491(11) Uani 1 1 d . . . . .
C67 C -0.0876(5) -0.0197(4) 0.4192(3) 0.0602(15) Uani 1 1 d . . . . .
C68 C -0.1661(4) -0.0957(4) 0.3868(3) 0.0578(14) Uani 1 1 d . . . . .
C69 C -0.1521(4) -0.1448(4) 0.3415(2) 0.0560(14) Uani 1 1 d . . . . .
C70 C -0.0558(3) -0.1137(4) 0.3290(2) 0.0450(11) Uani 1 1 d . . . . .
C71 C 0.5005(3) -0.1304(3) 0.40786(17) 0.0320(8) Uani 1 1 d . . . . .
C72 C 0.5591(3) -0.1306(3) 0.46075(18) 0.0370(9) Uani 1 1 d . . . . .
C73 C 0.5930(4) -0.2111(4) 0.4752(2) 0.0452(11) Uani 1 1 d . . . . .
C74 C 0.5692(4) -0.2911(4) 0.4362(2) 0.0498(12) Uani 1 1 d . . . . .
C75 C 0.5118(4) -0.2934(3) 0.3841(2) 0.0511(12) Uani 1 1 d . . . . .
C76 C 0.4780(3) -0.2128(3) 0.3707(2) 0.0414(10) Uani 1 1 d . . . . .
C77 C 0.6921(3) 0.4008(3) 0.41938(16) 0.0307(8) Uani 1 1 d . . . . .
C78 C 0.7682(3) 0.4033(3) 0.46697(18) 0.0376(9) Uani 1 1 d . . . . .
C79 C 0.8555(3) 0.4845(4) 0.4847(2) 0.0508(13) Uani 1 1 d . . . . .
C80 C 0.8706(4) 0.5667(4) 0.4582(3) 0.0631(15) Uani 1 1 d . . . . .
C81 C 0.7963(5) 0.5720(4) 0.4127(3) 0.0640(15) Uani 1 1 d . . . . .
C82 C 0.7096(4) 0.4883(4) 0.3945(2) 0.0489(11) Uani 1 1 d . . . . .
C83 C 0.2250(3) 0.4528(4) 0.40239(17) 0.0403(10) Uani 1 1 d . U . . .
C84 C 0.1962(5) 0.5298(7) 0.3801(3) 0.0796(19) Uani 1 1 d . U . . .
C85 C 0.0953(7) 0.5194(10) 0.3570(4) 0.113(3) Uani 1 1 d . U . . .
C86 C 0.0220(6) 0.4252(11) 0.3541(4) 0.121(3) Uani 1 1 d . U . . .
C87 C 0.0473(5) 0.3470(7) 0.3757(4) 0.096(2) Uani 1 1 d . U . . .
C88 C 0.1497(4) 0.3638(5) 0.4019(3) 0.0654(16) Uani 1 1 d . U . . .
C89 C 0.3855(3) 0.4123(3) 0.21540(17) 0.0349(8) Uani 1 1 d . . . . .
H89A H 0.4121 0.3863 0.1863 0.042 Uiso 1 1 calc R U . . .
H89B H 0.4390 0.4335 0.2499 0.042 Uiso 1 1 calc R U . . .
H89C H 0.3650 0.4699 0.2033 0.042 Uiso 1 1 calc R U . . .
N9 N 0.7166(6) 0.3477(8) 0.2872(4) 0.123(3) Uani 1 1 d D U . . .
C90 C 0.7243(8) 0.4202(9) 0.2645(5) 0.112(3) Uani 1 1 d D U . . .
C91 C 0.7337(13) 0.5111(12) 0.2367(7) 0.196(6) Uani 1 1 d D U . . .
H91A H 0.8066 0.5492 0.2404 0.236 Uiso 1 1 calc R U . . .
H91B H 0.7009 0.5525 0.2538 0.236 Uiso 1 1 calc R U . . .
H91C H 0.7001 0.4926 0.1971 0.236 Uiso 1 1 calc R U . . .
N10 N 0.0577(7) 0.5699(6) 0.0766(4) 0.120(3) Uani 1 1 d D . . . .
C92 C 0.1317(7) 0.5739(7) 0.1088(5) 0.102(3) Uani 1 1 d D . . . .
C93 C 0.2217(12) 0.5846(19) 0.1517(8) 0.255(11) Uani 1 1 d D . . . .
H93A H 0.2782 0.6433 0.1470 0.306 Uiso 1 1 calc R U . . .
H93B H 0.2415 0.5241 0.1489 0.306 Uiso 1 1 calc R U . . .
H93C H 0.2067 0.5937 0.1883 0.306 Uiso 1 1 calc R U . . .
N11 N 0.7041(8) 0.0488(9) 0.0652(6) 0.182(6) Uani 1 1 d . . . . .
C94 C 0.7540(8) 0.0210(6) 0.0380(4) 0.111(4) Uani 1 1 d . . . . .
C95 C 0.8206(7) -0.0143(5) 0.0090(3) 0.089(3) Uani 1 1 d . . . . .
H95A H 0.8925 0.0268 0.0241 0.107 Uiso 1 1 calc R U . . .
H95B H 0.8020 -0.0083 -0.0309 0.107 Uiso 1 1 calc R U . . .
H95C H 0.8117 -0.0848 0.0146 0.107 Uiso 1 1 calc R U . . .
N12 N 0.457(2) 0.7878(18) 0.1391(7) 0.391(19) Uani 1 1 d D . . . .
C96 C 0.4408(10) 0.8454(9) 0.1140(4) 0.137(5) Uani 1 1 d D . . . .
C97 C 0.4080(9) 0.9104(6) 0.0802(4) 0.122(4) Uani 1 1 d D . . . .
H97A H 0.4673 0.9682 0.0778 0.147 Uiso 1 1 calc R U . . .
H97B H 0.3596 0.9338 0.0961 0.147 Uiso 1 1 calc R U . . .
H97C H 0.3738 0.8752 0.0429 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.860(3) . ?
Ni1 N2 1.868(3) . ?
Ni1 N3 1.878(3) . ?
Ni1 N4 1.891(3) . ?
F1 C42 1.335(5) . ?
F2 C43 1.348(6) . ?
F3 C44 1.316(7) . ?
F4 C45 1.344(6) . ?
F5 C46 1.333(5) . ?
F6 C48 1.346(5) . ?
F7 C49 1.337(5) . ?
F8 C50 1.337(5) . ?
F9 C51 1.348(5) . ?
F10 C52 1.344(5) . ?
F11 C54 1.332(5) . ?
F12 C55 1.332(6) . ?
F13 C56 1.343(5) . ?
F14 C57 1.338(6) . ?
F15 C58 1.330(5) . ?
F16 C60 1.328(5) . ?
F17 C61 1.349(5) . ?
F18 C62 1.331(5) . ?
F19 C63 1.326(5) . ?
F20 C64 1.335(5) . ?
F21 C66 1.332(6) . ?
F22 C67 1.348(7) . ?
F23 C68 1.347(5) . ?
F24 C69 1.317(7) . ?
F25 C70 1.330(6) . ?
F26 C72 1.332(5) . ?
F27 C73 1.333(6) . ?
F28 C74 1.351(5) . ?
F29 C75 1.335(6) . ?
F30 C76 1.331(6) . ?
F31 C78 1.320(6) . ?
F32 C79 1.334(6) . ?
F33 C80 1.343(6) . ?
F34 C81 1.327(7) . ?
F35 C82 1.347(6) . ?
F36 C84 1.350(9) . ?
F37 C85 1.384(12) . ?
F38 C86 1.347(9) . ?
F39 C87 1.319(10) . ?
F40 C88 1.323(8) . ?
O1 C1 1.232(5) . ?
O2 C40 1.232(4) . ?
O3 C20 1.399(4) . ?
O3 C89 1.427(4) . ?
N1 C5 1.372(5) . ?
N1 C2 1.374(5) . ?
N2 C10 1.354(5) . ?
N2 C7 1.383(5) . ?
N3 C12 1.363(4) . ?
N3 C15 1.374(5) . ?
N4 C17 1.315(4) . ?
N4 C20 1.501(4) . ?
N5 C21 1.352(4) . ?
N5 C24 1.383(4) . ?
N5 H5N 0.8800 . ?
N6 C29 1.326(5) . ?
N6 C26 1.390(5) . ?
N7 C34 1.378(5) . ?
N7 C31 1.381(4) . ?
N7 H7N 0.8800 . ?
N8 C36 1.354(4) . ?
N8 C39 1.379(5) . ?
N8 H8N 0.8800 . ?
C1 C2 1.446(5) . ?
C1 C41 1.503(5) . ?
C2 C3 1.418(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(5) . ?
C6 C7 1.377(5) . ?
C6 C47 1.492(5) . ?
C7 C8 1.457(5) . ?
C8 C9 1.362(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(6) . ?
C11 C12 1.377(6) . ?
C11 C53 1.487(5) . ?
C12 C13 1.462(6) . ?
C13 C14 1.324(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.470(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C16 C17 1.438(5) . ?
C16 C59 1.483(5) . ?
C17 C18 1.461(4) . ?
C18 C19 1.332(5) . ?
C18 H18 0.9500 . ?
C19 C37 1.452(4) . ?
C19 C20 1.536(4) . ?
C20 C21 1.512(4) . ?
C21 C22 1.386(5) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(5) . ?
C25 C26 1.368(5) . ?
C25 C65 1.499(5) . ?
C26 C27 1.453(5) . ?
C27 C28 1.338(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.462(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.435(5) . ?
C30 C31 1.361(5) . ?
C30 C71 1.499(5) . ?
C31 C32 1.459(5) . ?
C32 C33 1.352(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.458(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(5) . ?
C35 C36 1.462(5) . ?
C35 C77 1.471(5) . ?
C36 C37 1.410(5) . ?
C37 C38 1.405(5) . ?
C38 C39 1.374(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.423(5) . ?
C40 C83 1.516(5) . ?
C41 C46 1.376(6) . ?
C41 C42 1.389(6) . ?
C42 C43 1.365(7) . ?
C43 C44 1.380(8) . ?
C44 C45 1.386(8) . ?
C45 C46 1.357(7) . ?
C47 C52 1.391(5) . ?
C47 C48 1.397(5) . ?
C48 C49 1.376(6) . ?
C49 C50 1.365(7) . ?
C50 C51 1.368(7) . ?
C51 C52 1.383(6) . ?
C53 C58 1.376(6) . ?
C53 C54 1.388(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.371(8) . ?
C56 C57 1.366(8) . ?
C57 C58 1.397(6) . ?
C59 C64 1.389(6) . ?
C59 C60 1.391(5) . ?
C60 C61 1.370(6) . ?
C61 C62 1.379(7) . ?
C62 C63 1.374(7) . ?
C63 C64 1.381(6) . ?
C65 C66 1.378(7) . ?
C65 C70 1.378(7) . ?
C66 C67 1.392(7) . ?
C67 C68 1.357(9) . ?
C68 C69 1.370(9) . ?
C69 C70 1.389(7) . ?
C71 C76 1.362(6) . ?
C71 C72 1.396(6) . ?
C72 C73 1.392(6) . ?
C73 C74 1.361(8) . ?
C74 C75 1.366(8) . ?
C75 C76 1.388(6) . ?
C77 C82 1.373(6) . ?
C77 C78 1.411(6) . ?
C78 C79 1.368(6) . ?
C79 C80 1.330(9) . ?
C80 C81 1.393(9) . ?
C81 C82 1.384(7) . ?
C83 C88 1.362(8) . ?
C83 C84 1.370(9) . ?
C84 C85 1.376(9) . ?
C85 C86 1.391(16) . ?
C86 C87 1.355(15) . ?
C87 C88 1.395(9) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
N9 C90 1.170(10) . ?
C90 C91 1.458(12) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N10 C92 1.160(11) . ?
C92 C93 1.438(15) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N11 C94 1.198(15) . ?
C94 C95 1.469(15) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N12 C96 1.089(15) . ?
C96 C97 1.384(12) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 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 Ni1 N2 89.27(13) . . ?
N1 Ni1 N3 160.59(13) . . ?
N2 Ni1 N3 93.81(13) . . ?
N1 Ni1 N4 94.66(12) . . ?
N2 Ni1 N4 154.61(13) . . ?
N3 Ni1 N4 90.74(12) . . ?
C20 O3 C89 114.8(3) . . ?
C5 N1 C2 106.9(3) . . ?
C5 N1 Ni1 127.9(2) . . ?
C2 N1 Ni1 125.1(2) . . ?
C10 N2 C7 107.3(3) . . ?
C10 N2 Ni1 126.5(3) . . ?
C7 N2 Ni1 123.5(2) . . ?
C12 N3 C15 107.7(3) . . ?
C12 N3 Ni1 124.8(3) . . ?
C15 N3 Ni1 124.1(2) . . ?
C17 N4 C20 107.9(3) . . ?
C17 N4 Ni1 127.2(2) . . ?
C20 N4 Ni1 121.0(2) . . ?
C21 N5 C24 109.5(3) . . ?
C21 N5 H5N 125.3 . . ?
C24 N5 H5N 125.3 . . ?
C29 N6 C26 106.7(3) . . ?
C34 N7 C31 111.7(3) . . ?
C34 N7 H7N 124.1 . . ?
C31 N7 H7N 124.1 . . ?
C36 N8 C39 110.0(3) . . ?
C36 N8 H8N 125.0 . . ?
C39 N8 H8N 125.0 . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C41 118.8(4) . . ?
C2 C1 C41 116.9(3) . . ?
N1 C2 C3 109.1(3) . . ?
N1 C2 C1 120.7(3) . . ?
C3 C2 C1 129.2(3) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C3 C4 C5 106.8(3) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C4 109.7(3) . . ?
N1 C5 C6 120.5(3) . . ?
C4 C5 C6 128.8(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 C47 120.8(3) . . ?
C5 C6 C47 116.8(3) . . ?
C6 C7 N2 124.1(3) . . ?
C6 C7 C8 126.8(4) . . ?
N2 C7 C8 108.9(3) . . ?
C9 C8 C7 106.2(4) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
C8 C9 C10 107.7(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
N2 C10 C11 123.1(4) . . ?
N2 C10 C9 110.0(3) . . ?
C11 C10 C9 126.9(3) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 C53 119.5(4) . . ?
C10 C11 C53 118.4(4) . . ?
N3 C12 C11 124.5(3) . . ?
N3 C12 C13 108.4(3) . . ?
C11 C12 C13 127.1(3) . . ?
C14 C13 C12 108.4(3) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C13 C14 C15 106.8(4) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
N3 C15 C16 124.2(3) . . ?
N3 C15 C14 108.6(3) . . ?
C16 C15 C14 127.2(4) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C59 122.2(3) . . ?
C17 C16 C59 117.7(3) . . ?
N4 C17 C16 124.1(3) . . ?
N4 C17 C18 112.1(3) . . ?
C16 C17 C18 123.3(3) . . ?
C19 C18 C17 108.4(3) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
C18 C19 C37 132.8(3) . . ?
C18 C19 C20 108.3(3) . . ?
C37 C19 C20 118.9(3) . . ?
O3 C20 N4 110.2(2) . . ?
O3 C20 C21 105.8(3) . . ?
N4 C20 C21 114.5(3) . . ?
O3 C20 C19 115.5(3) . . ?
N4 C20 C19 103.1(2) . . ?
C21 C20 C19 108.0(3) . . ?
N5 C21 C22 108.8(3) . . ?
N5 C21 C20 119.2(3) . . ?
C22 C21 C20 130.8(3) . . ?
C21 C22 C23 107.0(3) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 H22 126.5 . . ?
C22 C23 C24 108.1(3) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
N5 C24 C23 106.7(3) . . ?
N5 C24 C25 121.6(3) . . ?
C23 C24 C25 131.6(3) . . ?
C26 C25 C24 125.3(3) . . ?
C26 C25 C65 120.0(3) . . ?
C24 C25 C65 114.7(3) . . ?
C25 C26 N6 123.0(3) . . ?
C25 C26 C27 127.5(4) . . ?
N6 C26 C27 109.4(3) . . ?
C28 C27 C26 106.3(3) . . ?
C28 C27 H27 126.9 . . ?
C26 C27 H27 126.9 . . ?
C27 C28 C29 107.2(3) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N6 C29 C30 123.8(3) . . ?
N6 C29 C28 110.4(3) . . ?
C30 C29 C28 125.6(3) . . ?
C31 C30 C29 122.6(3) . . ?
C31 C30 C71 119.5(3) . . ?
C29 C30 C71 117.6(3) . . ?
C30 C31 N7 125.8(3) . . ?
C30 C31 C32 128.7(3) . . ?
N7 C31 C32 105.2(3) . . ?
C33 C32 C31 108.9(3) . . ?
C33 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
C32 C33 C34 108.4(3) . . ?
C32 C33 H33 125.8 . . ?
C34 C33 H33 125.8 . . ?
C35 C34 N7 124.7(3) . . ?
C35 C34 C33 129.7(3) . . ?
N7 C34 C33 105.6(3) . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 C77 121.2(3) . . ?
C36 C35 C77 117.8(3) . . ?
N8 C36 C37 107.7(3) . . ?
N8 C36 C35 121.5(3) . . ?
C37 C36 C35 130.8(3) . . ?
C38 C37 C36 106.4(3) . . ?
C38 C37 C19 124.1(3) . . ?
C36 C37 C19 129.0(3) . . ?
C39 C38 C37 108.5(3) . . ?
C39 C38 H38 125.8 . . ?
C37 C38 H38 125.8 . . ?
C38 C39 N8 107.4(3) . . ?
C38 C39 C40 127.7(3) . . ?
N8 C39 C40 124.9(3) . . ?
O2 C40 C39 125.8(3) . . ?
O2 C40 C83 119.7(3) . . ?
C39 C40 C83 114.5(3) . . ?
C46 C41 C42 118.2(4) . . ?
C46 C41 C1 119.8(4) . . ?
C42 C41 C1 122.0(4) . . ?
F1 C42 C43 118.5(4) . . ?
F1 C42 C41 120.6(4) . . ?
C43 C42 C41 120.8(4) . . ?
F2 C43 C42 121.1(5) . . ?
F2 C43 C44 119.0(5) . . ?
C42 C43 C44 119.9(5) . . ?
F3 C44 C43 120.3(5) . . ?
F3 C44 C45 120.0(6) . . ?
C43 C44 C45 119.7(5) . . ?
F4 C45 C46 121.2(5) . . ?
F4 C45 C44 119.3(5) . . ?
C46 C45 C44 119.5(5) . . ?
F5 C46 C45 118.0(4) . . ?
F5 C46 C41 120.2(4) . . ?
C45 C46 C41 121.8(4) . . ?
C52 C47 C48 115.7(4) . . ?
C52 C47 C6 123.8(3) . . ?
C48 C47 C6 120.5(3) . . ?
F6 C48 C49 118.6(4) . . ?
F6 C48 C47 118.9(3) . . ?
C49 C48 C47 122.5(4) . . ?
F7 C49 C50 120.4(4) . . ?
F7 C49 C48 119.8(4) . . ?
C50 C49 C48 119.8(4) . . ?
F8 C50 C49 119.4(4) . . ?
F8 C50 C51 120.6(4) . . ?
C49 C50 C51 120.0(4) . . ?
F9 C51 C50 120.1(4) . . ?
F9 C51 C52 119.9(4) . . ?
C50 C51 C52 119.9(4) . . ?
F10 C52 C51 118.9(4) . . ?
F10 C52 C47 118.9(4) . . ?
C51 C52 C47 122.1(4) . . ?
C58 C53 C54 116.8(4) . . ?
C58 C53 C11 122.6(4) . . ?
C54 C53 C11 120.6(4) . . ?
F11 C54 C55 118.0(4) . . ?
F11 C54 C53 119.8(4) . . ?
C55 C54 C53 122.2(4) . . ?
F12 C55 C56 121.0(4) . . ?
F12 C55 C54 119.9(5) . . ?
C56 C55 C54 119.1(4) . . ?
F13 C56 C57 119.6(5) . . ?
F13 C56 C55 119.5(5) . . ?
C57 C56 C55 120.8(4) . . ?
F14 C57 C56 120.9(4) . . ?
F14 C57 C58 120.1(5) . . ?
C56 C57 C58 119.0(5) . . ?
F15 C58 C53 121.2(4) . . ?
F15 C58 C57 116.7(4) . . ?
C53 C58 C57 122.1(4) . . ?
C64 C59 C60 116.0(3) . . ?
C64 C59 C16 121.0(3) . . ?
C60 C59 C16 123.0(3) . . ?
F16 C60 C61 117.6(4) . . ?
F16 C60 C59 120.3(4) . . ?
C61 C60 C59 122.0(4) . . ?
F17 C61 C60 121.0(4) . . ?
F17 C61 C62 118.6(4) . . ?
C60 C61 C62 120.4(4) . . ?
F18 C62 C63 120.1(4) . . ?
F18 C62 C61 120.3(4) . . ?
C63 C62 C61 119.6(4) . . ?
F19 C63 C62 119.9(4) . . ?
F19 C63 C64 121.0(4) . . ?
C62 C63 C64 119.1(4) . . ?
F20 C64 C63 118.0(4) . . ?
F20 C64 C59 119.1(3) . . ?
C63 C64 C59 122.9(4) . . ?
C66 C65 C70 117.7(4) . . ?
C66 C65 C25 120.2(4) . . ?
C70 C65 C25 122.0(4) . . ?
F21 C66 C65 120.0(4) . . ?
F21 C66 C67 119.4(5) . . ?
C65 C66 C67 120.5(5) . . ?
F22 C67 C68 120.5(5) . . ?
F22 C67 C66 119.3(6) . . ?
C68 C67 C66 120.2(5) . . ?
F23 C68 C67 119.8(6) . . ?
F23 C68 C69 119.3(6) . . ?
C67 C68 C69 120.9(4) . . ?
F24 C69 C68 120.4(5) . . ?
F24 C69 C70 121.2(6) . . ?
C68 C69 C70 118.3(5) . . ?
F25 C70 C65 119.9(4) . . ?
F25 C70 C69 117.8(5) . . ?
C65 C70 C69 122.3(5) . . ?
C76 C71 C72 116.8(4) . . ?
C76 C71 C30 122.3(4) . . ?
C72 C71 C30 120.9(4) . . ?
F26 C72 C73 117.3(4) . . ?
F26 C72 C71 120.8(3) . . ?
C73 C72 C71 121.9(4) . . ?
F27 C73 C74 121.1(4) . . ?
F27 C73 C72 120.1(5) . . ?
C74 C73 C72 118.8(5) . . ?
F28 C74 C73 118.4(5) . . ?
F28 C74 C75 120.8(5) . . ?
C73 C74 C75 120.8(4) . . ?
F29 C75 C74 119.8(4) . . ?
F29 C75 C76 120.8(5) . . ?
C74 C75 C76 119.5(4) . . ?
F30 C76 C71 120.0(4) . . ?
F30 C76 C75 117.8(4) . . ?
C71 C76 C75 122.2(5) . . ?
C82 C77 C78 114.7(4) . . ?
C82 C77 C35 120.9(4) . . ?
C78 C77 C35 124.0(4) . . ?
F31 C78 C79 117.4(4) . . ?
F31 C78 C77 120.2(4) . . ?
C79 C78 C77 122.4(5) . . ?
C80 C79 F32 119.4(5) . . ?
C80 C79 C78 120.7(5) . . ?
F32 C79 C78 119.9(5) . . ?
C79 C80 F33 120.9(6) . . ?
C79 C80 C81 120.3(5) . . ?
F33 C80 C81 118.6(6) . . ?
F34 C81 C82 121.1(6) . . ?
F34 C81 C80 120.7(5) . . ?
C82 C81 C80 118.2(5) . . ?
F35 C82 C77 120.1(4) . . ?
F35 C82 C81 116.3(5) . . ?
C77 C82 C81 123.6(5) . . ?
C88 C83 C84 117.7(5) . . ?
C88 C83 C40 121.2(5) . . ?
C84 C83 C40 120.9(5) . . ?
F36 C84 C83 120.3(5) . . ?
F36 C84 C85 117.3(8) . . ?
C83 C84 C85 122.4(8) . . ?
C84 C85 F37 120.1(10) . . ?
C84 C85 C86 117.8(9) . . ?
F37 C85 C86 122.1(8) . . ?
F38 C86 C87 117.2(12) . . ?
F38 C86 C85 121.1(12) . . ?
C87 C86 C85 121.6(7) . . ?
F39 C87 C86 120.8(8) . . ?
F39 C87 C88 120.8(10) . . ?
C86 C87 C88 118.0(8) . . ?
F40 C88 C83 119.3(5) . . ?
F40 C88 C87 118.5(7) . . ?
C83 C88 C87 122.2(7) . . ?
O3 C89 H89A 109.5 . . ?
O3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N9 C90 C91 179.4(12) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N10 C92 C93 175.3(14) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N11 C94 C95 175.1(10) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N12 C96 C97 173(2) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 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
N2 Ni1 N1 C5 -33.0(3) . . . . ?
N3 Ni1 N1 C5 -132.4(4) . . . . ?
N4 Ni1 N1 C5 121.9(3) . . . . ?
N2 Ni1 N1 C2 147.4(3) . . . . ?
N3 Ni1 N1 C2 48.0(5) . . . . ?
N4 Ni1 N1 C2 -57.7(3) . . . . ?
N1 Ni1 N2 C10 -164.7(3) . . . . ?
N3 Ni1 N2 C10 -3.9(3) . . . . ?
N4 Ni1 N2 C10 95.9(4) . . . . ?
N1 Ni1 N2 C7 36.7(3) . . . . ?
N3 Ni1 N2 C7 -162.4(3) . . . . ?
N4 Ni1 N2 C7 -62.6(4) . . . . ?
N1 Ni1 N3 C12 82.2(5) . . . . ?
N2 Ni1 N3 C12 -16.4(3) . . . . ?
N4 Ni1 N3 C12 -171.4(3) . . . . ?
N1 Ni1 N3 C15 -74.6(5) . . . . ?
N2 Ni1 N3 C15 -173.2(3) . . . . ?
N4 Ni1 N3 C15 31.8(3) . . . . ?
N1 Ni1 N4 C17 147.3(3) . . . . ?
N2 Ni1 N4 C17 -114.5(4) . . . . ?
N3 Ni1 N4 C17 -14.0(3) . . . . ?
N1 Ni1 N4 C20 -57.8(2) . . . . ?
N2 Ni1 N4 C20 40.3(4) . . . . ?
N3 Ni1 N4 C20 140.8(2) . . . . ?
C5 N1 C2 C3 -3.8(4) . . . . ?
Ni1 N1 C2 C3 175.8(2) . . . . ?
C5 N1 C2 C1 165.6(3) . . . . ?
Ni1 N1 C2 C1 -14.8(4) . . . . ?
O1 C1 C2 N1 -1.2(5) . . . . ?
C41 C1 C2 N1 179.7(3) . . . . ?
O1 C1 C2 C3 165.9(4) . . . . ?
C41 C1 C2 C3 -13.2(5) . . . . ?
N1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 C4 -166.2(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 N1 C5 C4 4.2(4) . . . . ?
Ni1 N1 C5 C4 -175.4(2) . . . . ?
C2 N1 C5 C6 -165.3(3) . . . . ?
Ni1 N1 C5 C6 15.1(5) . . . . ?
C3 C4 C5 N1 -2.9(4) . . . . ?
C3 C4 C5 C6 165.4(3) . . . . ?
N1 C5 C6 C7 11.0(5) . . . . ?
C4 C5 C6 C7 -156.3(4) . . . . ?
N1 C5 C6 C47 -176.2(3) . . . . ?
C4 C5 C6 C47 16.5(5) . . . . ?
C5 C6 C7 N2 -5.5(6) . . . . ?
C47 C6 C7 N2 -178.0(3) . . . . ?
C5 C6 C7 C8 168.1(4) . . . . ?
C47 C6 C7 C8 -4.4(6) . . . . ?
C10 N2 C7 C6 172.8(4) . . . . ?
Ni1 N2 C7 C6 -25.1(5) . . . . ?
C10 N2 C7 C8 -1.8(4) . . . . ?
Ni1 N2 C7 C8 160.3(3) . . . . ?
C6 C7 C8 C9 -172.7(4) . . . . ?
N2 C7 C8 C9 1.6(4) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 N2 C10 C11 -179.5(4) . . . . ?
Ni1 N2 C10 C11 19.1(5) . . . . ?
C7 N2 C10 C9 1.2(4) . . . . ?
Ni1 N2 C10 C9 -160.1(3) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
N2 C10 C11 C12 -15.2(6) . . . . ?
C9 C10 C11 C12 163.9(4) . . . . ?
N2 C10 C11 C53 163.7(4) . . . . ?
C9 C10 C11 C53 -17.2(6) . . . . ?
C15 N3 C12 C11 -176.2(4) . . . . ?
Ni1 N3 C12 C11 23.8(6) . . . . ?
C15 N3 C12 C13 2.5(4) . . . . ?
Ni1 N3 C12 C13 -157.4(3) . . . . ?
C10 C11 C12 N3 -7.1(6) . . . . ?
C53 C11 C12 N3 174.0(4) . . . . ?
C10 C11 C12 C13 174.4(4) . . . . ?
C53 C11 C12 C13 -4.6(7) . . . . ?
N3 C12 C13 C14 -0.2(5) . . . . ?
C11 C12 C13 C14 178.5(4) . . . . ?
C12 C13 C14 C15 -2.0(5) . . . . ?
C12 N3 C15 C16 172.7(4) . . . . ?
Ni1 N3 C15 C16 -27.2(5) . . . . ?
C12 N3 C15 C14 -3.8(4) . . . . ?
Ni1 N3 C15 C14 156.4(3) . . . . ?
C13 C14 C15 N3 3.6(5) . . . . ?
C13 C14 C15 C16 -172.7(4) . . . . ?
N3 C15 C16 C17 -5.0(6) . . . . ?
C14 C15 C16 C17 170.8(4) . . . . ?
N3 C15 C16 C59 -174.1(3) . . . . ?
C14 C15 C16 C59 1.6(6) . . . . ?
C20 N4 C17 C16 -168.0(3) . . . . ?
Ni1 N4 C17 C16 -10.5(5) . . . . ?
C20 N4 C17 C18 4.0(4) . . . . ?
Ni1 N4 C17 C18 161.6(2) . . . . ?
C15 C16 C17 N4 24.7(5) . . . . ?
C59 C16 C17 N4 -165.7(3) . . . . ?
C15 C16 C17 C18 -146.5(4) . . . . ?
C59 C16 C17 C18 23.1(5) . . . . ?
N4 C17 C18 C19 -6.4(4) . . . . ?
C16 C17 C18 C19 165.7(3) . . . . ?
C17 C18 C19 C37 -174.0(3) . . . . ?
C17 C18 C19 C20 5.6(4) . . . . ?
C89 O3 C20 N4 -65.9(4) . . . . ?
C89 O3 C20 C21 169.8(3) . . . . ?
C89 O3 C20 C19 50.4(4) . . . . ?
C17 N4 C20 O3 123.2(3) . . . . ?
Ni1 N4 C20 O3 -36.0(3) . . . . ?
C17 N4 C20 C21 -117.7(3) . . . . ?
Ni1 N4 C20 C21 83.1(3) . . . . ?
C17 N4 C20 C19 -0.6(3) . . . . ?
Ni1 N4 C20 C19 -159.8(2) . . . . ?
C18 C19 C20 O3 -123.5(3) . . . . ?
C37 C19 C20 O3 56.2(4) . . . . ?
C18 C19 C20 N4 -3.3(3) . . . . ?
C37 C19 C20 N4 176.4(3) . . . . ?
C18 C19 C20 C21 118.3(3) . . . . ?
C37 C19 C20 C21 -62.0(4) . . . . ?
C24 N5 C21 C22 0.2(4) . . . . ?
C24 N5 C21 C20 168.9(3) . . . . ?
O3 C20 C21 N5 -161.3(3) . . . . ?
N4 C20 C21 N5 77.1(4) . . . . ?
C19 C20 C21 N5 -37.1(4) . . . . ?
O3 C20 C21 C22 4.5(4) . . . . ?
N4 C20 C21 C22 -117.1(4) . . . . ?
C19 C20 C21 C22 128.7(4) . . . . ?
N5 C21 C22 C23 -1.1(4) . . . . ?
C20 C21 C22 C23 -168.0(3) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C21 N5 C24 C23 0.8(4) . . . . ?
C21 N5 C24 C25 -176.2(3) . . . . ?
C22 C23 C24 N5 -1.5(4) . . . . ?
C22 C23 C24 C25 175.2(4) . . . . ?
N5 C24 C25 C26 8.0(6) . . . . ?
C23 C24 C25 C26 -168.2(4) . . . . ?
N5 C24 C25 C65 -174.7(3) . . . . ?
C23 C24 C25 C65 9.1(6) . . . . ?
C24 C25 C26 N6 5.2(6) . . . . ?
C65 C25 C26 N6 -171.9(4) . . . . ?
C24 C25 C26 C27 -171.0(4) . . . . ?
C65 C25 C26 C27 11.8(7) . . . . ?
C29 N6 C26 C25 -175.0(4) . . . . ?
C29 N6 C26 C27 1.8(4) . . . . ?
C25 C26 C27 C28 174.1(4) . . . . ?
N6 C26 C27 C28 -2.6(5) . . . . ?
C26 C27 C28 C29 2.3(5) . . . . ?
C26 N6 C29 C30 -175.8(4) . . . . ?
C26 N6 C29 C28 -0.4(4) . . . . ?
C27 C28 C29 N6 -1.3(5) . . . . ?
C27 C28 C29 C30 174.0(4) . . . . ?
N6 C29 C30 C31 22.7(6) . . . . ?
C28 C29 C30 C31 -152.0(4) . . . . ?
N6 C29 C30 C71 -163.8(4) . . . . ?
C28 C29 C30 C71 21.5(6) . . . . ?
C29 C30 C31 N7 3.5(6) . . . . ?
C71 C30 C31 N7 -169.9(3) . . . . ?
C29 C30 C31 C32 176.9(4) . . . . ?
C71 C30 C31 C32 3.5(6) . . . . ?
C34 N7 C31 C30 170.7(3) . . . . ?
C34 N7 C31 C32 -4.0(4) . . . . ?
C30 C31 C32 C33 -172.1(4) . . . . ?
N7 C31 C32 C33 2.4(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C31 N7 C34 C35 -174.4(3) . . . . ?
C31 N7 C34 C33 4.1(4) . . . . ?
C32 C33 C34 C35 175.9(4) . . . . ?
C32 C33 C34 N7 -2.4(4) . . . . ?
N7 C34 C35 C36 -8.0(5) . . . . ?
C33 C34 C35 C36 174.0(3) . . . . ?
N7 C34 C35 C77 168.6(3) . . . . ?
C33 C34 C35 C77 -9.4(6) . . . . ?
C39 N8 C36 C37 1.8(4) . . . . ?
C39 N8 C36 C35 -179.2(3) . . . . ?
C34 C35 C36 N8 127.0(4) . . . . ?
C77 C35 C36 N8 -49.6(5) . . . . ?
C34 C35 C36 C37 -54.2(5) . . . . ?
C77 C35 C36 C37 129.2(4) . . . . ?
N8 C36 C37 C38 -1.7(4) . . . . ?
C35 C36 C37 C38 179.4(4) . . . . ?
N8 C36 C37 C19 170.3(3) . . . . ?
C35 C36 C37 C19 -8.6(6) . . . . ?
C18 C19 C37 C38 176.6(4) . . . . ?
C20 C19 C37 C38 -3.0(5) . . . . ?
C18 C19 C37 C36 5.9(6) . . . . ?
C20 C19 C37 C36 -173.8(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C19 C37 C38 C39 -171.5(3) . . . . ?
C37 C38 C39 N8 0.0(4) . . . . ?
C37 C38 C39 C40 179.3(4) . . . . ?
C36 N8 C39 C38 -1.2(4) . . . . ?
C36 N8 C39 C40 179.6(3) . . . . ?
C38 C39 C40 O2 -169.4(4) . . . . ?
N8 C39 C40 O2 9.7(6) . . . . ?
C38 C39 C40 C83 10.6(6) . . . . ?
N8 C39 C40 C83 -170.3(4) . . . . ?
O1 C1 C41 C46 63.9(5) . . . . ?
C2 C1 C41 C46 -116.9(4) . . . . ?
O1 C1 C41 C42 -114.1(5) . . . . ?
C2 C1 C41 C42 65.1(5) . . . . ?
C46 C41 C42 F1 -175.5(4) . . . . ?
C1 C41 C42 F1 2.5(7) . . . . ?
C46 C41 C42 C43 1.4(7) . . . . ?
C1 C41 C42 C43 179.4(5) . . . . ?
F1 C42 C43 F2 -4.2(9) . . . . ?
C41 C42 C43 F2 178.9(5) . . . . ?
F1 C42 C43 C44 175.8(6) . . . . ?
C41 C42 C43 C44 -1.2(10) . . . . ?
F2 C43 C44 F3 1.4(13) . . . . ?
C42 C43 C44 F3 -178.5(8) . . . . ?
F2 C43 C44 C45 179.6(7) . . . . ?
C42 C43 C44 C45 -0.3(12) . . . . ?
F3 C44 C45 F4 -0.8(13) . . . . ?
C43 C44 C45 F4 -178.9(8) . . . . ?
F3 C44 C45 C46 179.8(8) . . . . ?
C43 C44 C45 C46 1.6(12) . . . . ?
F4 C45 C46 F5 0.4(10) . . . . ?
C44 C45 C46 F5 179.8(6) . . . . ?
F4 C45 C46 C41 179.1(6) . . . . ?
C44 C45 C46 C41 -1.5(11) . . . . ?
C42 C41 C46 F5 178.7(4) . . . . ?
C1 C41 C46 F5 0.6(7) . . . . ?
C42 C41 C46 C45 0.0(8) . . . . ?
C1 C41 C46 C45 -178.1(5) . . . . ?
C7 C6 C47 C52 64.8(5) . . . . ?
C5 C6 C47 C52 -108.1(4) . . . . ?
C7 C6 C47 C48 -117.9(4) . . . . ?
C5 C6 C47 C48 69.2(5) . . . . ?
C52 C47 C48 F6 -179.6(4) . . . . ?
C6 C47 C48 F6 3.0(6) . . . . ?
C52 C47 C48 C49 -1.1(6) . . . . ?
C6 C47 C48 C49 -178.6(4) . . . . ?
F6 C48 C49 F7 -1.2(6) . . . . ?
C47 C48 C49 F7 -179.6(4) . . . . ?
F6 C48 C49 C50 178.1(4) . . . . ?
C47 C48 C49 C50 -0.4(6) . . . . ?
F7 C49 C50 F8 0.6(6) . . . . ?
C48 C49 C50 F8 -178.6(4) . . . . ?
F7 C49 C50 C51 -179.7(4) . . . . ?
C48 C49 C50 C51 1.1(7) . . . . ?
F8 C50 C51 F9 -2.6(6) . . . . ?
C49 C50 C51 F9 177.7(4) . . . . ?
F8 C50 C51 C52 179.5(4) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
F9 C51 C52 F10 -1.1(6) . . . . ?
C50 C51 C52 F10 176.8(4) . . . . ?
F9 C51 C52 C47 -179.3(4) . . . . ?
C50 C51 C52 C47 -1.4(7) . . . . ?
C48 C47 C52 F10 -176.2(4) . . . . ?
C6 C47 C52 F10 1.1(6) . . . . ?
C48 C47 C52 C51 2.0(6) . . . . ?
C6 C47 C52 C51 179.4(4) . . . . ?
C12 C11 C53 C58 -62.9(6) . . . . ?
C10 C11 C53 C58 118.1(5) . . . . ?
C12 C11 C53 C54 117.0(5) . . . . ?
C10 C11 C53 C54 -62.0(6) . . . . ?
C58 C53 C54 F11 178.1(5) . . . . ?
C11 C53 C54 F11 -1.8(8) . . . . ?
C58 C53 C54 C55 -1.8(9) . . . . ?
C11 C53 C54 C55 178.3(6) . . . . ?
F11 C54 C55 F12 0.1(10) . . . . ?
C53 C54 C55 F12 -179.9(6) . . . . ?
F11 C54 C55 C56 -179.5(7) . . . . ?
C53 C54 C55 C56 0.5(11) . . . . ?
F12 C55 C56 F13 -1.0(13) . . . . ?
C54 C55 C56 F13 178.6(7) . . . . ?
F12 C55 C56 C57 -178.9(8) . . . . ?
C54 C55 C56 C57 0.7(13) . . . . ?
F13 C56 C57 F14 1.5(12) . . . . ?
C55 C56 C57 F14 179.3(7) . . . . ?
F13 C56 C57 C58 -178.3(7) . . . . ?
C55 C56 C57 C58 -0.5(12) . . . . ?
C54 C53 C58 F15 -178.3(5) . . . . ?
C11 C53 C58 F15 1.6(8) . . . . ?
C54 C53 C58 C57 2.0(8) . . . . ?
C11 C53 C58 C57 -178.1(5) . . . . ?
F14 C57 C58 F15 -0.4(9) . . . . ?
C56 C57 C58 F15 179.4(6) . . . . ?
F14 C57 C58 C53 179.2(6) . . . . ?
C56 C57 C58 C53 -0.9(10) . . . . ?
C15 C16 C59 C64 -131.7(4) . . . . ?
C17 C16 C59 C64 59.0(5) . . . . ?
C15 C16 C59 C60 52.4(5) . . . . ?
C17 C16 C59 C60 -116.9(4) . . . . ?
C64 C59 C60 F16 -177.2(3) . . . . ?
C16 C59 C60 F16 -1.2(6) . . . . ?
C64 C59 C60 C61 0.5(6) . . . . ?
C16 C59 C60 C61 176.6(4) . . . . ?
F16 C60 C61 F17 -0.6(6) . . . . ?
C59 C60 C61 F17 -178.4(4) . . . . ?
F16 C60 C61 C62 178.2(4) . . . . ?
C59 C60 C61 C62 0.4(7) . . . . ?
F17 C61 C62 F18 -0.7(7) . . . . ?
C60 C61 C62 F18 -179.6(5) . . . . ?
F17 C61 C62 C63 177.3(5) . . . . ?
C60 C61 C62 C63 -1.5(8) . . . . ?
F18 C62 C63 F19 -1.6(8) . . . . ?
C61 C62 C63 F19 -179.7(5) . . . . ?
F18 C62 C63 C64 179.7(5) . . . . ?
C61 C62 C63 C64 1.6(8) . . . . ?
F19 C63 C64 F20 1.2(7) . . . . ?
C62 C63 C64 F20 179.9(4) . . . . ?
F19 C63 C64 C59 -179.4(4) . . . . ?
C62 C63 C64 C59 -0.7(7) . . . . ?
C60 C59 C64 F20 179.0(3) . . . . ?
C16 C59 C64 F20 2.9(6) . . . . ?
C60 C59 C64 C63 -0.4(6) . . . . ?
C16 C59 C64 C63 -176.5(4) . . . . ?
C26 C25 C65 C66 87.3(5) . . . . ?
C24 C25 C65 C66 -90.2(5) . . . . ?
C26 C25 C65 C70 -95.3(5) . . . . ?
C24 C25 C65 C70 87.3(5) . . . . ?
C70 C65 C66 F21 -179.4(5) . . . . ?
C25 C65 C66 F21 -1.8(7) . . . . ?
C70 C65 C66 C67 -0.6(7) . . . . ?
C25 C65 C66 C67 177.0(4) . . . . ?
F21 C66 C67 F22 0.6(8) . . . . ?
C65 C66 C67 F22 -178.1(5) . . . . ?
F21 C66 C67 C68 -180.0(5) . . . . ?
C65 C66 C67 C68 1.2(8) . . . . ?
F22 C67 C68 F23 -1.7(8) . . . . ?
C66 C67 C68 F23 179.0(5) . . . . ?
F22 C67 C68 C69 178.9(5) . . . . ?
C66 C67 C68 C69 -0.5(8) . . . . ?
F23 C68 C69 F24 1.4(8) . . . . ?
C67 C68 C69 F24 -179.2(5) . . . . ?
F23 C68 C69 C70 179.7(4) . . . . ?
C67 C68 C69 C70 -0.9(8) . . . . ?
C66 C65 C70 F25 179.2(4) . . . . ?
C25 C65 C70 F25 1.7(6) . . . . ?
C66 C65 C70 C69 -0.8(7) . . . . ?
C25 C65 C70 C69 -178.3(4) . . . . ?
F24 C69 C70 F25 -0.1(7) . . . . ?
C68 C69 C70 F25 -178.4(5) . . . . ?
F24 C69 C70 C65 179.9(5) . . . . ?
C68 C69 C70 C65 1.6(7) . . . . ?
C31 C30 C71 C76 -116.3(5) . . . . ?
C29 C30 C71 C76 70.0(5) . . . . ?
C31 C30 C71 C72 66.1(5) . . . . ?
C29 C30 C71 C72 -107.7(4) . . . . ?
C76 C71 C72 F26 -179.4(4) . . . . ?
C30 C71 C72 F26 -1.7(6) . . . . ?
C76 C71 C72 C73 -0.2(6) . . . . ?
C30 C71 C72 C73 177.6(4) . . . . ?
F26 C72 C73 F27 -1.0(6) . . . . ?
C71 C72 C73 F27 179.8(4) . . . . ?
F26 C72 C73 C74 -179.9(4) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
F27 C73 C74 F28 -0.6(7) . . . . ?
C72 C73 C74 F28 178.2(4) . . . . ?
F27 C73 C74 C75 -179.8(4) . . . . ?
C72 C73 C74 C75 -1.0(7) . . . . ?
F28 C74 C75 F29 1.8(7) . . . . ?
C73 C74 C75 F29 -179.0(5) . . . . ?
F28 C74 C75 C76 -178.8(4) . . . . ?
C73 C74 C75 C76 0.4(7) . . . . ?
C72 C71 C76 F30 179.7(4) . . . . ?
C30 C71 C76 F30 1.9(6) . . . . ?
C72 C71 C76 C75 -0.4(6) . . . . ?
C30 C71 C76 C75 -178.1(4) . . . . ?
F29 C75 C76 F30 -0.4(7) . . . . ?
C74 C75 C76 F30 -179.8(4) . . . . ?
F29 C75 C76 C71 179.7(4) . . . . ?
C74 C75 C76 C71 0.3(7) . . . . ?
C34 C35 C77 C82 140.6(4) . . . . ?
C36 C35 C77 C82 -42.7(5) . . . . ?
C34 C35 C77 C78 -46.2(5) . . . . ?
C36 C35 C77 C78 130.4(4) . . . . ?
C82 C77 C78 F31 173.8(4) . . . . ?
C35 C77 C78 F31 0.2(6) . . . . ?
C82 C77 C78 C79 -3.8(6) . . . . ?
C35 C77 C78 C79 -177.4(4) . . . . ?
F31 C78 C79 C80 -175.5(4) . . . . ?
C77 C78 C79 C80 2.1(7) . . . . ?
F31 C78 C79 F32 2.5(6) . . . . ?
C77 C78 C79 F32 -179.8(4) . . . . ?
F32 C79 C80 F33 -1.1(8) . . . . ?
C78 C79 C80 F33 176.9(5) . . . . ?
F32 C79 C80 C81 -176.6(5) . . . . ?
C78 C79 C80 C81 1.4(8) . . . . ?
C79 C80 C81 F34 178.2(6) . . . . ?
F33 C80 C81 F34 2.6(9) . . . . ?
C79 C80 C81 C82 -3.0(9) . . . . ?
F33 C80 C81 C82 -178.6(5) . . . . ?
C78 C77 C82 F35 -177.0(4) . . . . ?
C35 C77 C82 F35 -3.2(7) . . . . ?
C78 C77 C82 C81 2.1(7) . . . . ?
C35 C77 C82 C81 175.9(5) . . . . ?
F34 C81 C82 F35 -0.9(9) . . . . ?
C80 C81 C82 F35 -179.7(5) . . . . ?
F34 C81 C82 C77 180.0(5) . . . . ?
C80 C81 C82 C77 1.2(9) . . . . ?
O2 C40 C83 C88 -111.7(5) . . . . ?
C39 C40 C83 C88 68.3(5) . . . . ?
O2 C40 C83 C84 64.2(6) . . . . ?
C39 C40 C83 C84 -115.8(5) . . . . ?
C88 C83 C84 F36 179.0(6) . . . . ?
C40 C83 C84 F36 2.9(9) . . . . ?
C88 C83 C84 C85 -1.0(10) . . . . ?
C40 C83 C84 C85 -177.0(7) . . . . ?
F36 C84 C85 F37 -4.0(12) . . . . ?
C83 C84 C85 F37 175.9(7) . . . . ?
F36 C84 C85 C86 176.8(8) . . . . ?
C83 C84 C85 C86 -3.3(13) . . . . ?
C84 C85 C86 F38 179.4(9) . . . . ?
F37 C85 C86 F38 0.2(16) . . . . ?
C84 C85 C86 C87 3.2(15) . . . . ?
F37 C85 C86 C87 -176.0(9) . . . . ?
F38 C86 C87 F39 -1.9(14) . . . . ?
C85 C86 C87 F39 174.4(8) . . . . ?
F38 C86 C87 C88 -175.3(7) . . . . ?
C85 C86 C87 C88 1.1(14) . . . . ?
C84 C83 C88 F40 -174.9(6) . . . . ?
C40 C83 C88 F40 1.2(7) . . . . ?
C84 C83 C88 C87 5.5(8) . . . . ?
C40 C83 C88 C87 -178.5(5) . . . . ?
F39 C87 C88 F40 1.5(10) . . . . ?
C86 C87 C88 F40 174.8(7) . . . . ?
F39 C87 C88 C83 -178.9(6) . . . . ?
C86 C87 C88 C83 -5.5(11) . . . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_shelxl_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1430599'
_audit_update_record             
;
2016-10-16 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C89 H18 Cu F40 N8 Ni O3'
_chemical_formula_sum            'C89 H18 Cu F40 N8 Ni O3'
_chemical_formula_weight         2129.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0363(12)
_cell_length_b                   14.1385(15)
_cell_length_c                   24.8547(18)
_cell_angle_alpha                91.9040(10)
_cell_angle_beta                 101.174(2)
_cell_angle_gamma                107.743(2)
_cell_volume                     4586.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2540
_cell_measurement_theta_min      2.9520
_cell_measurement_theta_max      20.1360

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2098
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33376
_diffrn_reflns_av_unetI/netI     0.1883
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16178
_reflns_number_gt                6710
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0950P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16178
_refine_ls_number_parameters     1280
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.000
_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 0.27199(6) 0.70058(7) 0.61976(3) 0.0378(3) Uani 1 1 d . . . . .
Cu1 Cu 0.36886(7) 0.62167(8) 0.83827(4) 0.0552(3) Uani 1 1 d . . . . .
F1 F -0.0157(4) 0.3287(4) 0.5921(2) 0.0871(16) Uani 1 1 d . U . . .
F2 F -0.0896(6) 0.1507(5) 0.6298(3) 0.156(3) Uani 1 1 d . U . . .
F3 F 0.0136(7) 0.1072(5) 0.7237(4) 0.222(5) Uani 1 1 d . U . . .
F4 F 0.1887(6) 0.2415(5) 0.7807(3) 0.163(3) Uani 1 1 d . U . . .
F5 F 0.2575(4) 0.4208(4) 0.74617(19) 0.0809(15) Uani 1 1 d . U . . .
F6 F -0.0925(4) 0.7436(5) 0.4934(2) 0.0957(18) Uani 1 1 d . . . . .
F7 F -0.2463(4) 0.8198(6) 0.4914(3) 0.126(2) Uani 1 1 d . . . . .
F8 F -0.2623(4) 0.9165(4) 0.5834(3) 0.110(2) Uani 1 1 d . . . . .
F9 F -0.1255(4) 0.9323(4) 0.6776(3) 0.1033(19) Uani 1 1 d . . . . .
F10 F 0.0322(4) 0.8626(4) 0.6806(2) 0.0762(15) Uani 1 1 d . . . . .
F11 F 0.5443(4) 0.9202(4) 0.4986(2) 0.0876(16) Uani 1 1 d . . . . .
F12 F 0.5901(5) 0.9734(7) 0.4028(3) 0.158(3) Uani 1 1 d . . . . .
F13 F 0.4529(6) 0.8867(8) 0.3068(3) 0.216(5) Uani 1 1 d . . . . .
F14 F 0.2749(6) 0.7550(8) 0.3107(3) 0.208(5) Uani 1 1 d . . . . .
F15 F 0.2253(4) 0.7003(5) 0.4062(2) 0.115(2) Uani 1 1 d . . . . .
F16 F 0.6932(3) 0.7562(4) 0.6719(2) 0.0775(15) Uani 1 1 d . . . . .
F17 F 0.8490(4) 0.6971(5) 0.7220(3) 0.112(2) Uani 1 1 d . . . . .
F18 F 0.8125(4) 0.5351(6) 0.7789(3) 0.133(3) Uani 1 1 d . . . . .
F19 F 0.6182(4) 0.4301(5) 0.7842(3) 0.116(2) Uani 1 1 d . . . . .
F20 F 0.4632(4) 0.4906(4) 0.7337(2) 0.0836(16) Uani 1 1 d . . . . .
F21 F 0.0799(5) 0.5819(5) 0.9382(3) 0.120(2) Uani 1 1 d . . . . .
F22 F -0.1106(6) 0.5203(6) 0.9583(3) 0.167(3) Uani 1 1 d . . . . .
F23 F -0.2579(4) 0.3670(6) 0.8934(3) 0.146(3) Uani 1 1 d . . . . .
F24 F -0.2193(5) 0.2829(6) 0.8081(3) 0.145(3) Uani 1 1 d . . . . .
F25 F -0.0307(4) 0.3466(5) 0.7839(3) 0.115(2) Uani 1 1 d . . . . .
F26 F 0.5883(4) 0.4510(4) 0.9985(2) 0.0860(16) Uani 1 1 d . . . . .
F27 F 0.6535(5) 0.2980(5) 1.0270(2) 0.114(2) Uani 1 1 d . . . . .
F28 F 0.6084(4) 0.1374(4) 0.9522(3) 0.113(2) Uani 1 1 d . . . . .
F29 F 0.4946(5) 0.1325(4) 0.8518(3) 0.122(2) Uani 1 1 d . . . . .
F30 F 0.4258(4) 0.2873(4) 0.8229(2) 0.0895(17) Uani 1 1 d . . . . .
F31 F 0.6459(5) 0.9873(5) 0.8453(3) 0.133(3) Uani 1 1 d . U . . .
F32 F 0.8115(7) 1.1445(7) 0.8822(5) 0.213(5) Uani 1 1 d . U . . .
F33 F 0.9509(5) 1.1372(6) 0.9732(4) 0.196(4) Uani 1 1 d . U . . .
F34 F 0.9185(4) 0.9784(6) 1.0264(3) 0.140(3) Uani 1 1 d . U . . .
F35 F 0.7467(4) 0.8232(5) 0.9950(2) 0.0902(17) Uani 1 1 d . U . . .
F36 F 0.1789(5) 0.7920(5) 0.9341(4) 0.142(3) Uani 1 1 d . U . . .
F37 F -0.0188(5) 0.7578(7) 0.8867(4) 0.187(4) Uani 1 1 d . U . . .
F38 F -0.0765(5) 0.9037(9) 0.8358(4) 0.223(5) Uani 1 1 d . U . . .
F39 F 0.0622(7) 1.0799(10) 0.8332(4) 0.248(6) Uani 1 1 d . U . . .
F40 F 0.2650(5) 1.1110(6) 0.8769(3) 0.153(3) Uani 1 1 d . U . . .
N1 N 0.1392(4) 0.6412(4) 0.6300(2) 0.0383(14) Uani 1 1 d . . . . .
N2 N 0.2193(4) 0.7610(5) 0.5609(2) 0.0453(16) Uani 1 1 d . . . . .
N3 N 0.3929(4) 0.7149(4) 0.5956(2) 0.0422(15) Uani 1 1 d . . . . .
N4 N 0.3382(4) 0.6985(4) 0.6938(2) 0.0321(13) Uani 1 1 d . . . . .
N5 N 0.2383(4) 0.6199(4) 0.7967(2) 0.0366(14) Uani 1 1 d . . . . .
N6 N 0.3077(4) 0.4996(4) 0.8660(2) 0.0373(14) Uani 1 1 d . . . . .
N7 N 0.5020(4) 0.6360(4) 0.8821(2) 0.0361(14) Uani 1 1 d . . . . .
N8 N 0.4809(4) 0.9035(4) 0.9224(2) 0.0389(14) Uani 1 1 d . . . . .
H8N H 0.5215 0.9331 0.9529 0.047 Uiso 1 1 calc R U . . .
O1 O 0.2455(4) 0.4998(4) 0.6343(2) 0.0577(14) Uani 1 1 d . . . . .
O2 O 0.3807(4) 1.0253(4) 0.9727(2) 0.0572(15) Uani 1 1 d . . . . .
O3 O 0.2983(3) 0.8393(3) 0.72774(18) 0.0407(12) Uani 1 1 d . . . . .
C1 C 0.1643(6) 0.4815(6) 0.6499(3) 0.0466(19) Uani 1 1 d . . . . .
C2 C 0.1068(5) 0.5483(6) 0.6486(3) 0.0401(18) Uani 1 1 d . . . . .
C3 C 0.0033(6) 0.5290(6) 0.6526(3) 0.051(2) Uani 1 1 d . . . . .
H3 H -0.0376 0.4718 0.6642 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0258(5) 0.6097(6) 0.6362(3) 0.0432(19) Uani 1 1 d . . . . .
H4 H -0.0893 0.6180 0.6354 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0588(5) 0.6773(5) 0.6210(3) 0.0383(17) Uani 1 1 d . . . . .
C6 C 0.0638(5) 0.7617(6) 0.5911(3) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.1363(6) 0.7977(6) 0.5617(3) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.1409(6) 0.8686(7) 0.5204(3) 0.066(3) Uani 1 1 d . . . . .
H8 H 0.0965 0.9059 0.5121 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2181(6) 0.8718(7) 0.4965(3) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.2370 0.9117 0.4688 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2687(6) 0.8021(6) 0.5207(3) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.3525(6) 0.7801(6) 0.5094(3) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.4078(5) 0.7353(6) 0.5439(3) 0.0456(19) Uani 1 1 d . . . . .
C13 C 0.4914(6) 0.7018(7) 0.5345(3) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.5172 0.7070 0.5026 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5251(6) 0.6626(7) 0.5789(3) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.5766 0.6331 0.5838 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4645(6) 0.6751(6) 0.6188(3) 0.0464(19) Uani 1 1 d . . . . .
C16 C 0.4846(5) 0.6576(5) 0.6741(3) 0.0370(17) Uani 1 1 d . . . . .
C17 C 0.4286(5) 0.6866(5) 0.7095(3) 0.0339(16) Uani 1 1 d . . . . .
C18 C 0.4711(5) 0.7194(5) 0.7671(3) 0.0339(16) Uani 1 1 d . . . . .
H18 H 0.5310 0.7116 0.7870 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4110(5) 0.7633(5) 0.7878(3) 0.0333(16) Uani 1 1 d . . . . .
C20 C 0.3144(5) 0.7491(5) 0.7415(3) 0.0333(16) Uani 1 1 d . . . . .
C21 C 0.2240(5) 0.6882(5) 0.7622(3) 0.0337(16) Uani 1 1 d . . . . .
C22 C 0.1258(5) 0.6959(5) 0.7575(3) 0.0418(18) Uani 1 1 d . . . . .
H22 H 0.0988 0.7389 0.7367 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0776(5) 0.6289(5) 0.7891(3) 0.0420(18) Uani 1 1 d . . . . .
H23 H 0.0110 0.6170 0.7938 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1473(5) 0.5801(6) 0.8136(3) 0.0411(18) Uani 1 1 d . . . . .
C25 C 0.1339(5) 0.5026(6) 0.8482(3) 0.0439(19) Uani 1 1 d . . . . .
C26 C 0.2070(5) 0.4632(6) 0.8707(3) 0.0441(19) Uani 1 1 d . . . . .
C27 C 0.1974(6) 0.3761(6) 0.8999(3) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.1385 0.3386 0.9107 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2885(6) 0.3571(6) 0.9094(3) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.3023 0.3025 0.9249 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3595(6) 0.4400(5) 0.8901(3) 0.0391(17) Uani 1 1 d . . . . .
C30 C 0.4654(6) 0.4587(6) 0.8943(3) 0.0437(19) Uani 1 1 d . . . . .
C31 C 0.5306(5) 0.5511(5) 0.8909(3) 0.0383(17) Uani 1 1 d . . . . .
C32 C 0.6420(5) 0.5814(6) 0.9009(3) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.6810 0.5385 0.9062 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6794(5) 0.6805(6) 0.9011(3) 0.048(2) Uani 1 1 d . . . . .
H33 H 0.7480 0.7181 0.9060 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5917(5) 0.7191(5) 0.8922(3) 0.0353(17) Uani 1 1 d . . . . .
C35 C 0.5944(5) 0.8148(5) 0.8968(3) 0.0336(16) Uani 1 1 d . . . . .
C36 C 0.5023(5) 0.8408(5) 0.8862(3) 0.0360(17) Uani 1 1 d . . . . .
C37 C 0.4187(5) 0.8141(5) 0.8397(3) 0.0362(17) Uani 1 1 d . . . . .
C38 C 0.3465(5) 0.8588(5) 0.8518(3) 0.0370(17) Uani 1 1 d . . . . .
H38 H 0.2835 0.8533 0.8292 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3864(5) 0.9122(5) 0.9032(3) 0.0380(17) Uani 1 1 d . . . . .
C40 C 0.3385(5) 0.9689(5) 0.9312(3) 0.0426(18) Uani 1 1 d . . . . .
C41 C 0.1202(6) 0.3808(6) 0.6701(3) 0.0466(19) Uani 1 1 d . U . . .
C42 C 0.0344(7) 0.3123(7) 0.6408(3) 0.066(2) Uani 1 1 d . U . . .
C43 C -0.0024(9) 0.2185(8) 0.6580(5) 0.104(4) Uani 1 1 d . U . . .
C44 C 0.0499(10) 0.1951(8) 0.7060(5) 0.121(4) Uani 1 1 d . U . . .
C45 C 0.1406(9) 0.2658(8) 0.7341(4) 0.096(3) Uani 1 1 d . U . . .
C46 C 0.1715(7) 0.3551(7) 0.7162(4) 0.064(2) Uani 1 1 d . U . . .
C47 C -0.0237(5) 0.8038(6) 0.5873(3) 0.0453(19) Uani 1 1 d . . . . .
C48 C -0.0973(7) 0.7924(7) 0.5397(4) 0.067(2) Uani 1 1 d . . . . .
C49 C -0.1775(7) 0.8322(8) 0.5385(5) 0.078(3) Uani 1 1 d . . . . .
C50 C -0.1861(7) 0.8795(8) 0.5839(5) 0.076(3) Uani 1 1 d . . . . .
C51 C -0.1162(8) 0.8883(7) 0.6314(5) 0.075(3) Uani 1 1 d . . . . .
C52 C -0.0352(6) 0.8490(6) 0.6329(4) 0.057(2) Uani 1 1 d . . . . .
C53 C 0.3813(6) 0.8097(7) 0.4563(3) 0.060(2) Uani 1 1 d . . . . .
C54 C 0.4750(7) 0.8795(8) 0.4536(4) 0.074(3) Uani 1 1 d . . . . .
C55 C 0.5020(9) 0.9070(10) 0.4050(5) 0.106(4) Uani 1 1 d . . . . .
C56 C 0.4321(12) 0.8643(12) 0.3572(5) 0.152(6) Uani 1 1 d . . . . .
C57 C 0.3408(10) 0.7959(12) 0.3569(4) 0.137(5) Uani 1 1 d . . . . .
C58 C 0.3152(7) 0.7691(9) 0.4069(4) 0.085(3) Uani 1 1 d . . . . .
C59 C 0.5713(6) 0.6229(6) 0.6997(3) 0.0443(19) Uani 1 1 d . . . . .
C60 C 0.6720(6) 0.6743(6) 0.6985(3) 0.050(2) Uani 1 1 d . . . . .
C61 C 0.7538(6) 0.6442(8) 0.7239(4) 0.071(3) Uani 1 1 d . . . . .
C62 C 0.7354(8) 0.5640(8) 0.7542(4) 0.081(3) Uani 1 1 d . . . . .
C63 C 0.6352(7) 0.5086(7) 0.7566(4) 0.069(3) Uani 1 1 d . . . . .
C64 C 0.5573(6) 0.5421(7) 0.7290(4) 0.064(2) Uani 1 1 d . . . . .
C65 C 0.0295(5) 0.4636(6) 0.8615(3) 0.0454(19) Uani 1 1 d . . . . .
C66 C 0.0080(7) 0.5081(8) 0.9055(4) 0.074(3) Uani 1 1 d . . . . .
C67 C -0.0936(10) 0.4707(11) 0.9152(6) 0.102(4) Uani 1 1 d . . . . .
C68 C -0.1650(8) 0.3937(11) 0.8805(7) 0.095(4) Uani 1 1 d . . . . .
C69 C -0.1444(7) 0.3568(9) 0.8385(6) 0.084(3) Uani 1 1 d . . . . .
C70 C -0.0496(7) 0.3882(7) 0.8270(4) 0.066(3) Uani 1 1 d . . . . .
C71 C 0.5065(6) 0.3752(6) 0.9106(3) 0.050(2) Uani 1 1 d . . . . .
C72 C 0.5626(7) 0.3740(7) 0.9610(4) 0.056(2) Uani 1 1 d . . . . .
C73 C 0.5972(7) 0.2966(8) 0.9766(4) 0.068(3) Uani 1 1 d . . . . .
C74 C 0.5756(7) 0.2151(8) 0.9384(5) 0.074(3) Uani 1 1 d . . . . .
C75 C 0.5171(7) 0.2105(7) 0.8881(5) 0.070(3) Uani 1 1 d . . . . .
C76 C 0.4826(6) 0.2929(7) 0.8744(4) 0.063(2) Uani 1 1 d . . . . .
C77 C 0.6923(6) 0.8963(6) 0.9163(4) 0.056(2) Uani 1 1 d . U . . .
C78 C 0.7087(8) 0.9791(9) 0.8901(5) 0.093(3) Uani 1 1 d . U . . .
C79 C 0.7968(10) 1.0619(9) 0.9078(7) 0.121(4) Uani 1 1 d . U . . .
C80 C 0.8676(8) 1.0568(10) 0.9550(7) 0.113(4) Uani 1 1 d . U . . .
C81 C 0.8502(8) 0.9752(10) 0.9819(5) 0.092(3) Uani 1 1 d . U . . .
C82 C 0.7635(6) 0.8986(7) 0.9657(4) 0.057(2) Uani 1 1 d . U . . .
C83 C 0.2261(6) 0.9513(7) 0.9059(3) 0.054(2) Uani 1 1 d . U . . .
C84 C 0.1537(7) 0.8617(8) 0.9077(4) 0.074(3) Uani 1 1 d . U . . .
C85 C 0.0526(9) 0.8435(11) 0.8844(6) 0.118(4) Uani 1 1 d . U . . .
C86 C 0.0227(9) 0.9180(15) 0.8552(6) 0.138(4) Uani 1 1 d . U . . .
C87 C 0.0924(10) 1.0044(14) 0.8543(6) 0.144(5) Uani 1 1 d . U . . .
C88 C 0.1962(8) 1.0228(11) 0.8793(5) 0.105(4) Uani 1 1 d . U . . .
C89 C 0.3842(6) 0.9129(6) 0.7145(3) 0.060(2) Uani 1 1 d . . . . .
H89A H 0.4359 0.9397 0.7474 0.090 Uiso 1 1 calc R U . . .
H89B H 0.3625 0.9657 0.6983 0.090 Uiso 1 1 calc R U . . .
H89C H 0.4119 0.8826 0.6887 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.862(5) . ?
Ni1 N3 1.864(5) . ?
Ni1 N1 1.868(5) . ?
Ni1 N4 1.899(5) . ?
Cu1 N6 1.896(5) . ?
Cu1 N5 1.914(5) . ?
Cu1 N7 1.920(5) . ?
Cu1 C19 2.380(6) . ?
F1 C42 1.340(9) . ?
F2 C43 1.348(11) . ?
F3 C44 1.318(11) . ?
F4 C45 1.334(10) . ?
F5 C46 1.341(9) . ?
F6 C48 1.345(10) . ?
F7 C49 1.333(10) . ?
F8 C50 1.324(10) . ?
F9 C51 1.333(10) . ?
F10 C52 1.332(9) . ?
F11 C54 1.312(9) . ?
F12 C55 1.317(12) . ?
F13 C56 1.366(12) . ?
F14 C57 1.314(12) . ?
F15 C58 1.334(10) . ?
F16 C60 1.337(8) . ?
F17 C61 1.328(9) . ?
F18 C62 1.321(9) . ?
F19 C63 1.308(9) . ?
F20 C64 1.329(8) . ?
F21 C66 1.325(11) . ?
F22 C67 1.360(13) . ?
F23 C68 1.347(11) . ?
F24 C69 1.319(12) . ?
F25 C70 1.314(10) . ?
F26 C72 1.322(9) . ?
F27 C73 1.340(10) . ?
F28 C74 1.344(10) . ?
F29 C75 1.320(10) . ?
F30 C76 1.356(10) . ?
F31 C78 1.312(11) . ?
F32 C79 1.327(13) . ?
F33 C80 1.347(12) . ?
F34 C81 1.305(12) . ?
F35 C82 1.301(10) . ?
F36 C84 1.301(11) . ?
F37 C85 1.328(14) . ?
F38 C86 1.332(12) . ?
F39 C87 1.349(15) . ?
F40 C88 1.336(13) . ?
N1 C5 1.358(8) . ?
N1 C2 1.379(8) . ?
N2 C10 1.371(8) . ?
N2 C7 1.414(8) . ?
N3 C15 1.343(8) . ?
N3 C12 1.369(8) . ?
N4 C17 1.316(7) . ?
N4 C20 1.506(8) . ?
N5 C21 1.347(8) . ?
N5 C24 1.381(8) . ?
N6 C29 1.354(8) . ?
N6 C26 1.379(8) . ?
N7 C31 1.388(8) . ?
N7 C34 1.409(8) . ?
N8 C39 1.364(7) . ?
N8 C36 1.378(8) . ?
N8 H8N 0.8600 . ?
O1 C1 1.231(8) . ?
O2 C40 1.213(8) . ?
O3 C20 1.403(7) . ?
O3 C89 1.435(8) . ?
C1 C2 1.415(9) . ?
C1 C41 1.513(10) . ?
C2 C3 1.419(9) . ?
C3 C4 1.372(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(10) . ?
C6 C7 1.351(10) . ?
C6 C47 1.509(9) . ?
C7 C8 1.457(10) . ?
C8 C9 1.323(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.463(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(10) . ?
C11 C12 1.348(9) . ?
C11 C53 1.490(10) . ?
C12 C13 1.448(10) . ?
C13 C14 1.321(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.465(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(9) . ?
C16 C17 1.414(8) . ?
C16 C59 1.487(9) . ?
C17 C18 1.441(9) . ?
C18 C19 1.351(8) . ?
C18 H18 0.9300 . ?
C19 C37 1.424(9) . ?
C19 C20 1.555(9) . ?
C20 C21 1.496(9) . ?
C21 C22 1.398(8) . ?
C22 C23 1.355(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.418(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(9) . ?
C25 C26 1.349(9) . ?
C25 C65 1.507(9) . ?
C26 C27 1.435(9) . ?
C27 C28 1.363(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.452(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(9) . ?
C30 C31 1.364(10) . ?
C30 C71 1.498(9) . ?
C31 C32 1.457(9) . ?
C32 C33 1.337(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.474(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.342(9) . ?
C35 C36 1.429(8) . ?
C35 C77 1.480(10) . ?
C36 C37 1.426(9) . ?
C37 C38 1.418(8) . ?
C38 C39 1.385(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.432(9) . ?
C40 C83 1.520(10) . ?
C41 C42 1.349(10) . ?
C41 C46 1.354(10) . ?
C42 C43 1.384(13) . ?
C43 C44 1.380(13) . ?
C44 C45 1.393(13) . ?
C45 C46 1.327(12) . ?
C47 C52 1.344(10) . ?
C47 C48 1.379(10) . ?
C48 C49 1.401(12) . ?
C49 C50 1.335(13) . ?
C50 C51 1.357(13) . ?
C51 C52 1.405(11) . ?
C53 C58 1.373(11) . ?
C53 C54 1.399(11) . ?
C54 C55 1.370(12) . ?
C55 C56 1.370(16) . ?
C56 C57 1.349(16) . ?
C57 C58 1.393(13) . ?
C59 C64 1.360(10) . ?
C59 C60 1.386(10) . ?
C60 C61 1.390(10) . ?
C61 C62 1.368(12) . ?
C62 C63 1.399(12) . ?
C63 C64 1.391(11) . ?
C65 C66 1.370(11) . ?
C65 C70 1.398(12) . ?
C66 C67 1.433(14) . ?
C67 C68 1.368(16) . ?
C68 C69 1.272(16) . ?
C69 C70 1.358(12) . ?
C71 C72 1.349(10) . ?
C71 C76 1.363(11) . ?
C72 C73 1.365(11) . ?
C73 C74 1.387(13) . ?
C74 C75 1.344(13) . ?
C75 C76 1.418(11) . ?
C77 C78 1.339(12) . ?
C77 C82 1.416(11) . ?
C78 C79 1.402(15) . ?
C79 C80 1.402(17) . ?
C80 C81 1.335(16) . ?
C81 C82 1.339(13) . ?
C83 C88 1.354(13) . ?
C83 C84 1.370(12) . ?
C84 C85 1.365(13) . ?
C85 C86 1.420(19) . ?
C86 C87 1.32(2) . ?
C87 C88 1.408(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?

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 Ni1 N3 92.9(2) . . ?
N2 Ni1 N1 89.3(2) . . ?
N3 Ni1 N1 159.2(3) . . ?
N2 Ni1 N4 154.0(2) . . ?
N3 Ni1 N4 91.4(2) . . ?
N1 Ni1 N4 95.6(2) . . ?
N6 Cu1 N5 90.8(2) . . ?
N6 Cu1 N7 92.8(2) . . ?
N5 Cu1 N7 174.8(2) . . ?
N6 Cu1 C19 167.1(2) . . ?
N5 Cu1 C19 77.0(2) . . ?
N7 Cu1 C19 99.7(2) . . ?
C5 N1 C2 107.9(6) . . ?
C5 N1 Ni1 128.6(5) . . ?
C2 N1 Ni1 123.4(5) . . ?
C10 N2 C7 109.4(6) . . ?
C10 N2 Ni1 126.1(5) . . ?
C7 N2 Ni1 121.9(5) . . ?
C15 N3 C12 107.4(5) . . ?
C15 N3 Ni1 123.7(5) . . ?
C12 N3 Ni1 125.6(4) . . ?
C17 N4 C20 109.0(5) . . ?
C17 N4 Ni1 125.4(4) . . ?
C20 N4 Ni1 121.8(4) . . ?
C21 N5 C24 106.6(5) . . ?
C21 N5 Cu1 124.3(4) . . ?
C24 N5 Cu1 123.9(4) . . ?
C29 N6 C26 109.1(6) . . ?
C29 N6 Cu1 124.7(5) . . ?
C26 N6 Cu1 125.8(4) . . ?
C31 N7 C34 108.0(5) . . ?
C31 N7 Cu1 118.8(5) . . ?
C34 N7 Cu1 129.3(4) . . ?
C39 N8 C36 110.6(5) . . ?
C39 N8 H8N 124.7 . . ?
C36 N8 H8N 124.7 . . ?
C20 O3 C89 115.3(5) . . ?
O1 C1 C2 123.7(7) . . ?
O1 C1 C41 119.1(7) . . ?
C2 C1 C41 117.1(7) . . ?
N1 C2 C1 121.8(6) . . ?
N1 C2 C3 107.7(6) . . ?
C1 C2 C3 129.1(7) . . ?
C4 C3 C2 107.9(7) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 C5 106.8(6) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C4 109.7(6) . . ?
N1 C5 C6 119.8(6) . . ?
C4 C5 C6 129.5(6) . . ?
C7 C6 C5 122.9(7) . . ?
C7 C6 C47 119.8(7) . . ?
C5 C6 C47 117.0(6) . . ?
C6 C7 N2 124.2(7) . . ?
C6 C7 C8 129.7(7) . . ?
N2 C7 C8 105.7(6) . . ?
C9 C8 C7 109.3(7) . . ?
C9 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
C8 C9 C10 108.7(7) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
N2 C10 C11 123.2(7) . . ?
N2 C10 C9 106.9(7) . . ?
C11 C10 C9 129.8(7) . . ?
C12 C11 C10 123.3(6) . . ?
C12 C11 C53 120.2(7) . . ?
C10 C11 C53 116.5(7) . . ?
C11 C12 N3 123.8(6) . . ?
C11 C12 C13 128.0(7) . . ?
N3 C12 C13 108.2(6) . . ?
C14 C13 C12 108.6(6) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
C13 C14 C15 105.9(7) . . ?
C13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
N3 C15 C16 124.9(6) . . ?
N3 C15 C14 109.7(6) . . ?
C16 C15 C14 125.1(7) . . ?
C15 C16 C17 118.5(6) . . ?
C15 C16 C59 123.4(6) . . ?
C17 C16 C59 117.6(6) . . ?
N4 C17 C16 125.5(6) . . ?
N4 C17 C18 111.4(5) . . ?
C16 C17 C18 122.7(6) . . ?
C19 C18 C17 110.0(6) . . ?
C19 C18 H18 125.0 . . ?
C17 C18 H18 125.0 . . ?
C18 C19 C37 134.3(6) . . ?
C18 C19 C20 106.7(6) . . ?
C37 C19 C20 119.0(5) . . ?
C18 C19 Cu1 86.0(4) . . ?
C37 C19 Cu1 81.7(4) . . ?
C20 C19 Cu1 105.3(4) . . ?
O3 C20 C21 107.9(5) . . ?
O3 C20 N4 110.8(5) . . ?
C21 C20 N4 115.1(5) . . ?
O3 C20 C19 113.3(5) . . ?
C21 C20 C19 107.2(5) . . ?
N4 C20 C19 102.5(5) . . ?
N5 C21 C22 110.8(6) . . ?
N5 C21 C20 117.5(5) . . ?
C22 C21 C20 131.3(6) . . ?
C23 C22 C21 106.8(6) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
C22 C23 C24 107.5(6) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 H23 126.2 . . ?
N5 C24 C25 121.6(6) . . ?
N5 C24 C23 108.2(6) . . ?
C25 C24 C23 130.1(6) . . ?
C26 C25 C24 125.2(6) . . ?
C26 C25 C65 118.8(6) . . ?
C24 C25 C65 115.9(6) . . ?
C25 C26 N6 123.8(6) . . ?
C25 C26 C27 129.1(7) . . ?
N6 C26 C27 106.9(6) . . ?
C28 C27 C26 109.1(6) . . ?
C28 C27 H27 125.4 . . ?
C26 C27 H27 125.4 . . ?
C27 C28 C29 105.6(6) . . ?
C27 C28 H28 127.2 . . ?
C29 C28 H28 127.2 . . ?
N6 C29 C30 123.5(6) . . ?
N6 C29 C28 109.0(6) . . ?
C30 C29 C28 127.5(6) . . ?
C31 C30 C29 122.4(6) . . ?
C31 C30 C71 120.4(6) . . ?
C29 C30 C71 116.7(7) . . ?
C30 C31 N7 125.2(6) . . ?
C30 C31 C32 127.2(6) . . ?
N7 C31 C32 107.5(6) . . ?
C33 C32 C31 109.5(6) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 H32 125.3 . . ?
C32 C33 C34 107.4(7) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
C35 C34 N7 125.1(6) . . ?
C35 C34 C33 127.5(7) . . ?
N7 C34 C33 107.2(6) . . ?
C34 C35 C36 121.0(6) . . ?
C34 C35 C77 121.1(6) . . ?
C36 C35 C77 117.8(6) . . ?
N8 C36 C37 106.5(5) . . ?
N8 C36 C35 122.8(6) . . ?
C37 C36 C35 130.6(6) . . ?
C38 C37 C19 124.6(6) . . ?
C38 C37 C36 106.7(6) . . ?
C19 C37 C36 128.3(6) . . ?
C39 C38 C37 107.9(6) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 H38 126.0 . . ?
N8 C39 C38 108.1(6) . . ?
N8 C39 C40 125.5(7) . . ?
C38 C39 C40 126.3(6) . . ?
O2 C40 C39 124.6(7) . . ?
O2 C40 C83 120.6(7) . . ?
C39 C40 C83 114.8(7) . . ?
C42 C41 C46 118.6(8) . . ?
C42 C41 C1 121.4(7) . . ?
C46 C41 C1 119.8(7) . . ?
F1 C42 C41 122.3(8) . . ?
F1 C42 C43 116.5(8) . . ?
C41 C42 C43 121.0(8) . . ?
F2 C43 C44 119.4(10) . . ?
F2 C43 C42 121.4(10) . . ?
C44 C43 C42 119.2(10) . . ?
F3 C44 C43 119.7(10) . . ?
F3 C44 C45 121.9(10) . . ?
C43 C44 C45 118.5(10) . . ?
C46 C45 F4 123.0(9) . . ?
C46 C45 C44 119.7(9) . . ?
F4 C45 C44 117.1(10) . . ?
C45 C46 F5 116.8(8) . . ?
C45 C46 C41 122.9(9) . . ?
F5 C46 C41 120.4(8) . . ?
C52 C47 C48 117.8(7) . . ?
C52 C47 C6 119.1(7) . . ?
C48 C47 C6 123.0(7) . . ?
F6 C48 C47 120.5(8) . . ?
F6 C48 C49 118.8(9) . . ?
C47 C48 C49 120.7(9) . . ?
F7 C49 C50 120.9(9) . . ?
F7 C49 C48 118.4(11) . . ?
C50 C49 C48 120.6(9) . . ?
F8 C50 C49 121.2(10) . . ?
F8 C50 C51 119.6(11) . . ?
C49 C50 C51 119.2(9) . . ?
F9 C51 C50 120.1(10) . . ?
F9 C51 C52 119.4(10) . . ?
C50 C51 C52 120.5(10) . . ?
F10 C52 C47 121.5(7) . . ?
F10 C52 C51 117.3(8) . . ?
C47 C52 C51 121.1(8) . . ?
C58 C53 C54 116.5(8) . . ?
C58 C53 C11 120.7(8) . . ?
C54 C53 C11 122.8(8) . . ?
F11 C54 C55 116.0(9) . . ?
F11 C54 C53 120.9(7) . . ?
C55 C54 C53 123.1(9) . . ?
F12 C55 C56 119.8(10) . . ?
F12 C55 C54 122.8(10) . . ?
C56 C55 C54 117.4(11) . . ?
C57 C56 F13 116.2(13) . . ?
C57 C56 C55 122.4(11) . . ?
F13 C56 C55 121.4(12) . . ?
F14 C57 C56 121.7(11) . . ?
F14 C57 C58 119.2(12) . . ?
C56 C57 C58 119.1(11) . . ?
F15 C58 C53 119.8(8) . . ?
F15 C58 C57 118.6(10) . . ?
C53 C58 C57 121.5(10) . . ?
C64 C59 C60 115.5(7) . . ?
C64 C59 C16 121.9(7) . . ?
C60 C59 C16 122.4(7) . . ?
F16 C60 C59 119.6(6) . . ?
F16 C60 C61 117.6(7) . . ?
C59 C60 C61 122.8(8) . . ?
F17 C61 C62 120.7(8) . . ?
F17 C61 C60 120.1(9) . . ?
C62 C61 C60 119.0(8) . . ?
F18 C62 C61 119.7(9) . . ?
F18 C62 C63 119.5(9) . . ?
C61 C62 C63 120.7(8) . . ?
F19 C63 C64 123.0(8) . . ?
F19 C63 C62 120.3(8) . . ?
C64 C63 C62 116.7(8) . . ?
F20 C64 C59 119.2(7) . . ?
F20 C64 C63 115.7(8) . . ?
C59 C64 C63 125.1(8) . . ?
C66 C65 C70 118.6(8) . . ?
C66 C65 C25 120.0(8) . . ?
C70 C65 C25 121.2(7) . . ?
F21 C66 C65 120.5(8) . . ?
F21 C66 C67 121.6(10) . . ?
C65 C66 C67 117.8(11) . . ?
F22 C67 C68 125.7(12) . . ?
F22 C67 C66 114.7(13) . . ?
C68 C67 C66 119.5(11) . . ?
C69 C68 F23 124.9(14) . . ?
C69 C68 C67 121.4(10) . . ?
F23 C68 C67 113.6(14) . . ?
C68 C69 F24 115.9(11) . . ?
C68 C69 C70 122.2(12) . . ?
F24 C69 C70 121.8(13) . . ?
F25 C70 C69 120.3(10) . . ?
F25 C70 C65 119.3(8) . . ?
C69 C70 C65 120.4(10) . . ?
C72 C71 C76 116.8(8) . . ?
C72 C71 C30 123.6(7) . . ?
C76 C71 C30 119.6(8) . . ?
F26 C72 C71 120.3(7) . . ?
F26 C72 C73 116.0(9) . . ?
C71 C72 C73 123.7(9) . . ?
F27 C73 C72 122.2(10) . . ?
F27 C73 C74 119.2(9) . . ?
C72 C73 C74 118.6(9) . . ?
C75 C74 F28 119.2(11) . . ?
C75 C74 C73 120.3(9) . . ?
F28 C74 C73 120.4(10) . . ?
F29 C75 C74 120.8(10) . . ?
F29 C75 C76 120.8(10) . . ?
C74 C75 C76 118.4(9) . . ?
F30 C76 C71 120.8(8) . . ?
F30 C76 C75 117.2(9) . . ?
C71 C76 C75 122.0(9) . . ?
C78 C77 C82 117.2(9) . . ?
C78 C77 C35 118.2(8) . . ?
C82 C77 C35 124.0(8) . . ?
F31 C78 C77 122.7(10) . . ?
F31 C78 C79 115.4(11) . . ?
C77 C78 C79 121.8(11) . . ?
F32 C79 C78 121.5(13) . . ?
F32 C79 C80 120.5(13) . . ?
C78 C79 C80 118.0(12) . . ?
C81 C80 F33 121.4(15) . . ?
C81 C80 C79 120.2(11) . . ?
F33 C80 C79 118.3(14) . . ?
F34 C81 C80 116.0(12) . . ?
F34 C81 C82 123.1(13) . . ?
C80 C81 C82 120.8(12) . . ?
F35 C82 C81 118.8(10) . . ?
F35 C82 C77 119.6(7) . . ?
C81 C82 C77 121.6(11) . . ?
C88 C83 C84 118.6(9) . . ?
C88 C83 C40 120.5(9) . . ?
C84 C83 C40 120.9(8) . . ?
F36 C84 C85 117.5(11) . . ?
F36 C84 C83 120.5(8) . . ?
C85 C84 C83 122.0(11) . . ?
F37 C85 C84 122.7(14) . . ?
F37 C85 C86 118.5(12) . . ?
C84 C85 C86 118.8(13) . . ?
C87 C86 F38 121.5(16) . . ?
C87 C86 C85 118.8(12) . . ?
F38 C86 C85 119.1(16) . . ?
C86 C87 F39 119.0(13) . . ?
C86 C87 C88 121.7(13) . . ?
F39 C87 C88 119.1(15) . . ?
F40 C88 C83 120.0(9) . . ?
F40 C88 C87 120.0(11) . . ?
C83 C88 C87 120.0(12) . . ?
O3 C89 H89A 109.5 . . ?
O3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 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
N2 Ni1 N1 C5 -32.6(6) . . . . ?
N3 Ni1 N1 C5 -129.0(7) . . . . ?
N4 Ni1 N1 C5 121.9(6) . . . . ?
N2 Ni1 N1 C2 146.9(5) . . . . ?
N3 Ni1 N1 C2 50.6(9) . . . . ?
N4 Ni1 N1 C2 -58.6(5) . . . . ?
N3 Ni1 N2 C10 -3.5(6) . . . . ?
N1 Ni1 N2 C10 -162.8(6) . . . . ?
N4 Ni1 N2 C10 95.8(8) . . . . ?
N3 Ni1 N2 C7 -163.1(6) . . . . ?
N1 Ni1 N2 C7 37.5(6) . . . . ?
N4 Ni1 N2 C7 -63.9(8) . . . . ?
N2 Ni1 N3 C15 -173.0(6) . . . . ?
N1 Ni1 N3 C15 -77.3(9) . . . . ?
N4 Ni1 N3 C15 32.6(6) . . . . ?
N2 Ni1 N3 C12 -16.3(6) . . . . ?
N1 Ni1 N3 C12 79.4(9) . . . . ?
N4 Ni1 N3 C12 -170.7(6) . . . . ?
N2 Ni1 N4 C17 -113.5(7) . . . . ?
N3 Ni1 N4 C17 -13.9(6) . . . . ?
N1 Ni1 N4 C17 146.6(6) . . . . ?
N2 Ni1 N4 C20 41.9(8) . . . . ?
N3 Ni1 N4 C20 141.5(5) . . . . ?
N1 Ni1 N4 C20 -58.0(5) . . . . ?
N5 Cu1 N6 C29 163.5(5) . . . . ?
N7 Cu1 N6 C29 -20.3(6) . . . . ?
C19 Cu1 N6 C29 143.7(9) . . . . ?
N5 Cu1 N6 C26 -24.4(6) . . . . ?
N7 Cu1 N6 C26 151.8(6) . . . . ?
C19 Cu1 N6 C26 -44.2(13) . . . . ?
C5 N1 C2 C1 165.5(6) . . . . ?
Ni1 N1 C2 C1 -14.1(9) . . . . ?
C5 N1 C2 C3 -1.9(7) . . . . ?
Ni1 N1 C2 C3 178.5(4) . . . . ?
O1 C1 C2 N1 -1.1(11) . . . . ?
C41 C1 C2 N1 -178.9(6) . . . . ?
O1 C1 C2 C3 163.4(7) . . . . ?
C41 C1 C2 C3 -14.4(11) . . . . ?
N1 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 -165.9(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 N1 C5 C4 2.7(7) . . . . ?
Ni1 N1 C5 C4 -177.7(5) . . . . ?
C2 N1 C5 C6 -166.8(6) . . . . ?
Ni1 N1 C5 C6 12.8(9) . . . . ?
C3 C4 C5 N1 -2.5(8) . . . . ?
C3 C4 C5 C6 165.7(7) . . . . ?
N1 C5 C6 C7 12.9(11) . . . . ?
C4 C5 C6 C7 -154.3(8) . . . . ?
N1 C5 C6 C47 -174.3(6) . . . . ?
C4 C5 C6 C47 18.5(11) . . . . ?
C5 C6 C7 N2 -5.1(12) . . . . ?
C47 C6 C7 N2 -177.7(7) . . . . ?
C5 C6 C7 C8 166.0(8) . . . . ?
C47 C6 C7 C8 -6.6(13) . . . . ?
C10 N2 C7 C6 170.4(7) . . . . ?
Ni1 N2 C7 C6 -27.0(10) . . . . ?
C10 N2 C7 C8 -2.6(8) . . . . ?
Ni1 N2 C7 C8 160.1(5) . . . . ?
C6 C7 C8 C9 -171.0(8) . . . . ?
N2 C7 C8 C9 1.3(10) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C7 N2 C10 C11 -179.4(7) . . . . ?
Ni1 N2 C10 C11 18.8(11) . . . . ?
C7 N2 C10 C9 2.8(8) . . . . ?
Ni1 N2 C10 C9 -159.0(5) . . . . ?
C8 C9 C10 N2 -1.9(10) . . . . ?
C8 C9 C10 C11 -179.6(9) . . . . ?
N2 C10 C11 C12 -15.6(13) . . . . ?
C9 C10 C11 C12 161.7(8) . . . . ?
N2 C10 C11 C53 165.1(7) . . . . ?
C9 C10 C11 C53 -17.6(13) . . . . ?
C10 C11 C12 N3 -6.1(13) . . . . ?
C53 C11 C12 N3 173.2(7) . . . . ?
C10 C11 C12 C13 174.6(8) . . . . ?
C53 C11 C12 C13 -6.0(14) . . . . ?
C15 N3 C12 C11 -176.9(8) . . . . ?
Ni1 N3 C12 C11 23.3(11) . . . . ?
C15 N3 C12 C13 2.5(9) . . . . ?
Ni1 N3 C12 C13 -157.4(6) . . . . ?
C11 C12 C13 C14 179.5(9) . . . . ?
N3 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -2.5(10) . . . . ?
C12 N3 C15 C16 170.1(7) . . . . ?
Ni1 N3 C15 C16 -29.6(11) . . . . ?
C12 N3 C15 C14 -4.0(9) . . . . ?
Ni1 N3 C15 C14 156.3(6) . . . . ?
C13 C14 C15 N3 4.1(10) . . . . ?
C13 C14 C15 C16 -170.0(8) . . . . ?
N3 C15 C16 C17 -2.3(12) . . . . ?
C14 C15 C16 C17 171.0(8) . . . . ?
N3 C15 C16 C59 -173.7(7) . . . . ?
C14 C15 C16 C59 -0.4(13) . . . . ?
C20 N4 C17 C16 -168.7(6) . . . . ?
Ni1 N4 C17 C16 -10.7(10) . . . . ?
C20 N4 C17 C18 3.7(7) . . . . ?
Ni1 N4 C17 C18 161.7(4) . . . . ?
C15 C16 C17 N4 23.5(11) . . . . ?
C59 C16 C17 N4 -164.6(7) . . . . ?
C15 C16 C17 C18 -148.1(7) . . . . ?
C59 C16 C17 C18 23.8(10) . . . . ?
N4 C17 C18 C19 -6.4(8) . . . . ?
C16 C17 C18 C19 166.2(6) . . . . ?
C17 C18 C19 C37 -175.0(7) . . . . ?
C17 C18 C19 C20 6.0(7) . . . . ?
C17 C18 C19 Cu1 110.8(5) . . . . ?
C89 O3 C20 C21 171.5(6) . . . . ?
C89 O3 C20 N4 -61.7(7) . . . . ?
C89 O3 C20 C19 52.9(7) . . . . ?
C17 N4 C20 O3 121.1(6) . . . . ?
Ni1 N4 C20 O3 -37.8(7) . . . . ?
C17 N4 C20 C21 -116.1(6) . . . . ?
Ni1 N4 C20 C21 84.9(6) . . . . ?
C17 N4 C20 C19 -0.1(7) . . . . ?
Ni1 N4 C20 C19 -159.1(4) . . . . ?
C18 C19 C20 O3 -123.2(6) . . . . ?
C37 C19 C20 O3 57.6(8) . . . . ?
Cu1 C19 C20 O3 146.5(4) . . . . ?
C18 C19 C20 C21 117.8(6) . . . . ?
C37 C19 C20 C21 -61.4(7) . . . . ?
Cu1 C19 C20 C21 27.5(5) . . . . ?
C18 C19 C20 N4 -3.7(6) . . . . ?
C37 C19 C20 N4 177.1(5) . . . . ?
Cu1 C19 C20 N4 -94.0(4) . . . . ?
C24 N5 C21 C22 1.8(8) . . . . ?
Cu1 N5 C21 C22 -153.3(5) . . . . ?
C24 N5 C21 C20 175.0(6) . . . . ?
Cu1 N5 C21 C20 19.9(8) . . . . ?
O3 C20 C21 N5 -154.7(6) . . . . ?
N4 C20 C21 N5 81.1(7) . . . . ?
C19 C20 C21 N5 -32.3(8) . . . . ?
O3 C20 C21 C22 16.9(9) . . . . ?
N4 C20 C21 C22 -107.4(8) . . . . ?
C19 C20 C21 C22 139.3(7) . . . . ?
N5 C21 C22 C23 -1.4(8) . . . . ?
C20 C21 C22 C23 -173.3(7) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C21 N5 C24 C25 177.1(7) . . . . ?
Cu1 N5 C24 C25 -27.7(10) . . . . ?
C21 N5 C24 C23 -1.6(8) . . . . ?
Cu1 N5 C24 C23 153.7(5) . . . . ?
C22 C23 C24 N5 0.7(8) . . . . ?
C22 C23 C24 C25 -177.7(8) . . . . ?
N5 C24 C25 C26 3.7(12) . . . . ?
C23 C24 C25 C26 -178.0(8) . . . . ?
N5 C24 C25 C65 -177.7(7) . . . . ?
C23 C24 C25 C65 0.6(12) . . . . ?
C24 C25 C26 N6 5.4(13) . . . . ?
C65 C25 C26 N6 -173.2(7) . . . . ?
C24 C25 C26 C27 -170.5(8) . . . . ?
C65 C25 C26 C27 11.0(13) . . . . ?
C29 N6 C26 C25 -176.3(7) . . . . ?
Cu1 N6 C26 C25 10.6(10) . . . . ?
C29 N6 C26 C27 0.4(8) . . . . ?
Cu1 N6 C26 C27 -172.7(5) . . . . ?
C25 C26 C27 C28 172.7(8) . . . . ?
N6 C26 C27 C28 -3.8(9) . . . . ?
C26 C27 C28 C29 5.4(9) . . . . ?
C26 N6 C29 C30 -177.5(6) . . . . ?
Cu1 N6 C29 C30 -4.3(9) . . . . ?
C26 N6 C29 C28 3.0(8) . . . . ?
Cu1 N6 C29 C28 176.2(5) . . . . ?
C27 C28 C29 N6 -5.2(9) . . . . ?
C27 C28 C29 C30 175.3(7) . . . . ?
N6 C29 C30 C31 21.4(11) . . . . ?
C28 C29 C30 C31 -159.2(7) . . . . ?
N6 C29 C30 C71 -166.9(7) . . . . ?
C28 C29 C30 C71 12.5(11) . . . . ?
C29 C30 C31 N7 -1.3(11) . . . . ?
C71 C30 C31 N7 -172.6(6) . . . . ?
C29 C30 C31 C32 172.4(6) . . . . ?
C71 C30 C31 C32 1.1(11) . . . . ?
C34 N7 C31 C30 168.5(7) . . . . ?
Cu1 N7 C31 C30 -31.6(9) . . . . ?
C34 N7 C31 C32 -6.3(7) . . . . ?
Cu1 N7 C31 C32 153.6(4) . . . . ?
C30 C31 C32 C33 -171.4(7) . . . . ?
N7 C31 C32 C33 3.2(8) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C31 N7 C34 C35 -168.3(6) . . . . ?
Cu1 N7 C34 C35 34.6(9) . . . . ?
C31 N7 C34 C33 6.9(7) . . . . ?
Cu1 N7 C34 C33 -150.1(5) . . . . ?
C32 C33 C34 C35 170.1(7) . . . . ?
C32 C33 C34 N7 -4.9(7) . . . . ?
N7 C34 C35 C36 -6.4(10) . . . . ?
C33 C34 C35 C36 179.4(6) . . . . ?
N7 C34 C35 C77 169.9(7) . . . . ?
C33 C34 C35 C77 -4.4(11) . . . . ?
C39 N8 C36 C37 4.2(7) . . . . ?
C39 N8 C36 C35 -177.5(6) . . . . ?
C34 C35 C36 N8 129.4(7) . . . . ?
C77 C35 C36 N8 -47.0(9) . . . . ?
C34 C35 C36 C37 -52.7(10) . . . . ?
C77 C35 C36 C37 131.0(8) . . . . ?
C18 C19 C37 C38 177.2(7) . . . . ?
C20 C19 C37 C38 -3.8(10) . . . . ?
Cu1 C19 C37 C38 -106.8(6) . . . . ?
C18 C19 C37 C36 5.4(12) . . . . ?
C20 C19 C37 C36 -175.6(6) . . . . ?
Cu1 C19 C37 C36 81.5(7) . . . . ?
N8 C36 C37 C38 -3.3(7) . . . . ?
C35 C36 C37 C38 178.5(7) . . . . ?
N8 C36 C37 C19 169.7(6) . . . . ?
C35 C36 C37 C19 -8.5(12) . . . . ?
C19 C37 C38 C39 -172.0(6) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C36 N8 C39 C38 -3.4(8) . . . . ?
C36 N8 C39 C40 177.9(6) . . . . ?
C37 C38 C39 N8 1.2(8) . . . . ?
C37 C38 C39 C40 179.9(7) . . . . ?
N8 C39 C40 O2 8.6(12) . . . . ?
C38 C39 C40 O2 -169.8(7) . . . . ?
N8 C39 C40 C83 -169.4(7) . . . . ?
C38 C39 C40 C83 12.2(11) . . . . ?
O1 C1 C41 C42 -110.0(9) . . . . ?
C2 C1 C41 C42 68.0(10) . . . . ?
O1 C1 C41 C46 64.8(10) . . . . ?
C2 C1 C41 C46 -117.3(8) . . . . ?
C46 C41 C42 F1 -173.9(8) . . . . ?
C1 C41 C42 F1 0.9(13) . . . . ?
C46 C41 C42 C43 1.7(14) . . . . ?
C1 C41 C42 C43 176.5(9) . . . . ?
F1 C42 C43 F2 -6.0(17) . . . . ?
C41 C42 C43 F2 178.1(10) . . . . ?
F1 C42 C43 C44 175.8(11) . . . . ?
C41 C42 C43 C44 -0.1(18) . . . . ?
F2 C43 C44 F3 0(2) . . . . ?
C42 C43 C44 F3 177.8(12) . . . . ?
F2 C43 C44 C45 179.2(12) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
F3 C44 C45 C46 -176.6(13) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
F3 C44 C45 F4 -1(2) . . . . ?
C43 C44 C45 F4 179.2(12) . . . . ?
F4 C45 C46 F5 2.7(17) . . . . ?
C44 C45 C46 F5 177.9(11) . . . . ?
F4 C45 C46 C41 -177.3(10) . . . . ?
C44 C45 C46 C41 -2.2(18) . . . . ?
C42 C41 C46 C45 -0.5(14) . . . . ?
C1 C41 C46 C45 -175.5(9) . . . . ?
C42 C41 C46 F5 179.4(8) . . . . ?
C1 C41 C46 F5 4.5(12) . . . . ?
C7 C6 C47 C52 -118.2(8) . . . . ?
C5 C6 C47 C52 68.8(10) . . . . ?
C7 C6 C47 C48 66.2(11) . . . . ?
C5 C6 C47 C48 -106.8(9) . . . . ?
C52 C47 C48 F6 -176.9(8) . . . . ?
C6 C47 C48 F6 -1.3(12) . . . . ?
C52 C47 C48 C49 3.8(13) . . . . ?
C6 C47 C48 C49 179.4(8) . . . . ?
F6 C48 C49 F7 0.2(13) . . . . ?
C47 C48 C49 F7 179.5(8) . . . . ?
F6 C48 C49 C50 178.7(9) . . . . ?
C47 C48 C49 C50 -2.0(14) . . . . ?
F7 C49 C50 F8 -0.8(15) . . . . ?
C48 C49 C50 F8 -179.3(8) . . . . ?
F7 C49 C50 C51 178.2(9) . . . . ?
C48 C49 C50 C51 -0.3(15) . . . . ?
F8 C50 C51 F9 1.2(14) . . . . ?
C49 C50 C51 F9 -177.8(9) . . . . ?
F8 C50 C51 C52 179.7(8) . . . . ?
C49 C50 C51 C52 0.6(15) . . . . ?
C48 C47 C52 F10 179.7(7) . . . . ?
C6 C47 C52 F10 3.9(12) . . . . ?
C48 C47 C52 C51 -3.4(12) . . . . ?
C6 C47 C52 C51 -179.2(8) . . . . ?
F9 C51 C52 F10 -3.3(12) . . . . ?
C50 C51 C52 F10 178.3(8) . . . . ?
F9 C51 C52 C47 179.7(8) . . . . ?
C50 C51 C52 C47 1.3(14) . . . . ?
C12 C11 C53 C58 118.0(10) . . . . ?
C10 C11 C53 C58 -62.6(12) . . . . ?
C12 C11 C53 C54 -62.4(12) . . . . ?
C10 C11 C53 C54 117.0(9) . . . . ?
C58 C53 C54 F11 -178.0(9) . . . . ?
C11 C53 C54 F11 2.4(14) . . . . ?
C58 C53 C54 C55 -0.4(15) . . . . ?
C11 C53 C54 C55 180.0(10) . . . . ?
F11 C54 C55 F12 -2.9(17) . . . . ?
C53 C54 C55 F12 179.5(11) . . . . ?
F11 C54 C55 C56 178.6(12) . . . . ?
C53 C54 C55 C56 1.0(19) . . . . ?
F12 C55 C56 C57 179.9(15) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
F12 C55 C56 F13 2(2) . . . . ?
C54 C55 C56 F13 -179.4(13) . . . . ?
F13 C56 C57 F14 -1(3) . . . . ?
C55 C56 C57 F14 -179.5(15) . . . . ?
F13 C56 C57 C58 179.5(13) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C54 C53 C58 F15 178.5(9) . . . . ?
C11 C53 C58 F15 -1.8(14) . . . . ?
C54 C53 C58 C57 0.3(16) . . . . ?
C11 C53 C58 C57 180.0(11) . . . . ?
F14 C57 C58 F15 2(2) . . . . ?
C56 C57 C58 F15 -179.1(14) . . . . ?
F14 C57 C58 C53 -179.9(12) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C15 C16 C59 C64 -128.2(9) . . . . ?
C17 C16 C59 C64 60.4(10) . . . . ?
C15 C16 C59 C60 56.3(11) . . . . ?
C17 C16 C59 C60 -115.1(8) . . . . ?
C64 C59 C60 F16 -178.3(7) . . . . ?
C16 C59 C60 F16 -2.5(11) . . . . ?
C64 C59 C60 C61 2.0(12) . . . . ?
C16 C59 C60 C61 177.8(8) . . . . ?
F16 C60 C61 F17 1.1(13) . . . . ?
C59 C60 C61 F17 -179.2(8) . . . . ?
F16 C60 C61 C62 176.3(8) . . . . ?
C59 C60 C61 C62 -3.9(14) . . . . ?
F17 C61 C62 F18 -4.2(15) . . . . ?
C60 C61 C62 F18 -179.4(9) . . . . ?
F17 C61 C62 C63 179.5(9) . . . . ?
C60 C61 C62 C63 4.2(15) . . . . ?
F18 C62 C63 F19 1.5(15) . . . . ?
C61 C62 C63 F19 177.8(9) . . . . ?
F18 C62 C63 C64 -179.1(9) . . . . ?
C61 C62 C63 C64 -2.7(15) . . . . ?
C60 C59 C64 F20 177.8(7) . . . . ?
C16 C59 C64 F20 2.0(12) . . . . ?
C60 C59 C64 C63 -0.5(13) . . . . ?
C16 C59 C64 C63 -176.3(8) . . . . ?
F19 C63 C64 F20 1.9(14) . . . . ?
C62 C63 C64 F20 -177.5(8) . . . . ?
F19 C63 C64 C59 -179.7(9) . . . . ?
C62 C63 C64 C59 0.8(15) . . . . ?
C26 C25 C65 C66 91.2(10) . . . . ?
C24 C25 C65 C66 -87.5(9) . . . . ?
C26 C25 C65 C70 -94.5(9) . . . . ?
C24 C25 C65 C70 86.8(9) . . . . ?
C70 C65 C66 F21 -178.0(8) . . . . ?
C25 C65 C66 F21 -3.5(13) . . . . ?
C70 C65 C66 C67 3.2(12) . . . . ?
C25 C65 C66 C67 177.6(8) . . . . ?
F21 C66 C67 F22 3.2(15) . . . . ?
C65 C66 C67 F22 -178.0(9) . . . . ?
F21 C66 C67 C68 -179.3(10) . . . . ?
C65 C66 C67 C68 -0.5(15) . . . . ?
F22 C67 C68 C69 174.4(10) . . . . ?
C66 C67 C68 C69 -2.8(18) . . . . ?
F22 C67 C68 F23 -1.5(17) . . . . ?
C66 C67 C68 F23 -178.7(8) . . . . ?
F23 C68 C69 F24 -4.4(17) . . . . ?
C67 C68 C69 F24 -179.9(10) . . . . ?
F23 C68 C69 C70 178.6(9) . . . . ?
C67 C68 C69 C70 3.2(19) . . . . ?
C68 C69 C70 F25 178.4(10) . . . . ?
F24 C69 C70 F25 1.7(15) . . . . ?
C68 C69 C70 C65 -0.3(16) . . . . ?
F24 C69 C70 C65 -177.1(9) . . . . ?
C66 C65 C70 F25 178.3(8) . . . . ?
C25 C65 C70 F25 3.9(12) . . . . ?
C66 C65 C70 C69 -3.0(12) . . . . ?
C25 C65 C70 C69 -177.4(8) . . . . ?
C31 C30 C71 C72 66.1(10) . . . . ?
C29 C30 C71 C72 -105.7(9) . . . . ?
C31 C30 C71 C76 -117.4(8) . . . . ?
C29 C30 C71 C76 70.8(9) . . . . ?
C76 C71 C72 F26 -179.7(7) . . . . ?
C30 C71 C72 F26 -3.1(12) . . . . ?
C76 C71 C72 C73 1.2(13) . . . . ?
C30 C71 C72 C73 177.7(8) . . . . ?
F26 C72 C73 F27 0.4(12) . . . . ?
C71 C72 C73 F27 179.5(8) . . . . ?
F26 C72 C73 C74 -177.8(8) . . . . ?
C71 C72 C73 C74 1.4(13) . . . . ?
F27 C73 C74 C75 178.2(8) . . . . ?
C72 C73 C74 C75 -3.6(14) . . . . ?
F27 C73 C74 F28 1.8(13) . . . . ?
C72 C73 C74 F28 -180.0(7) . . . . ?
F28 C74 C75 F29 -2.4(13) . . . . ?
C73 C74 C75 F29 -178.8(8) . . . . ?
F28 C74 C75 C76 179.6(7) . . . . ?
C73 C74 C75 C76 3.2(13) . . . . ?
C72 C71 C76 F30 179.5(7) . . . . ?
C30 C71 C76 F30 2.8(12) . . . . ?
C72 C71 C76 C75 -1.6(12) . . . . ?
C30 C71 C76 C75 -178.3(7) . . . . ?
F29 C75 C76 F30 0.3(12) . . . . ?
C74 C75 C76 F30 178.4(8) . . . . ?
F29 C75 C76 C71 -178.6(8) . . . . ?
C74 C75 C76 C71 -0.6(13) . . . . ?
C34 C35 C77 C78 137.2(9) . . . . ?
C36 C35 C77 C78 -46.5(11) . . . . ?
C34 C35 C77 C82 -52.4(10) . . . . ?
C36 C35 C77 C82 124.0(7) . . . . ?
C82 C77 C78 F31 -177.1(9) . . . . ?
C35 C77 C78 F31 -6.0(15) . . . . ?
C82 C77 C78 C79 5.3(16) . . . . ?
C35 C77 C78 C79 176.4(10) . . . . ?
F31 C78 C79 F32 3.6(19) . . . . ?
C77 C78 C79 F32 -178.7(12) . . . . ?
F31 C78 C79 C80 -179.0(11) . . . . ?
C77 C78 C79 C80 -1.2(19) . . . . ?
F32 C79 C80 C81 177.1(12) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
F32 C79 C80 F33 -1(2) . . . . ?
C78 C79 C80 F33 -178.0(11) . . . . ?
F33 C80 C81 F34 -0.2(17) . . . . ?
C79 C80 C81 F34 -177.8(10) . . . . ?
F33 C80 C81 C82 175.1(9) . . . . ?
C79 C80 C81 C82 -2.5(19) . . . . ?
F34 C81 C82 F35 -0.9(13) . . . . ?
C80 C81 C82 F35 -175.8(10) . . . . ?
F34 C81 C82 C77 -178.2(8) . . . . ?
C80 C81 C82 C77 7.0(15) . . . . ?
C78 C77 C82 F35 174.5(8) . . . . ?
C35 C77 C82 F35 4.0(11) . . . . ?
C78 C77 C82 C81 -8.2(12) . . . . ?
C35 C77 C82 C81 -178.8(8) . . . . ?
O2 C40 C83 C88 72.8(11) . . . . ?
C39 C40 C83 C88 -109.1(10) . . . . ?
O2 C40 C83 C84 -109.8(9) . . . . ?
C39 C40 C83 C84 68.3(10) . . . . ?
C88 C83 C84 F36 -178.2(10) . . . . ?
C40 C83 C84 F36 4.3(13) . . . . ?
C88 C83 C84 C85 -1.3(15) . . . . ?
C40 C83 C84 C85 -178.7(9) . . . . ?
F36 C84 C85 F37 -1.6(17) . . . . ?
C83 C84 C85 F37 -178.7(10) . . . . ?
F36 C84 C85 C86 -179.8(11) . . . . ?
C83 C84 C85 C86 3.2(18) . . . . ?
F37 C85 C86 C87 177.7(13) . . . . ?
C84 C85 C86 C87 -4(2) . . . . ?
F37 C85 C86 F38 7(2) . . . . ?
C84 C85 C86 F38 -175.2(11) . . . . ?
F38 C86 C87 F39 0(2) . . . . ?
C85 C86 C87 F39 -171.0(13) . . . . ?
F38 C86 C87 C88 174.1(12) . . . . ?
C85 C86 C87 C88 3(2) . . . . ?
C84 C83 C88 F40 180.0(10) . . . . ?
C40 C83 C88 F40 -2.6(16) . . . . ?
C84 C83 C88 C87 0.2(16) . . . . ?
C40 C83 C88 C87 177.7(10) . . . . ?
C86 C87 C88 F40 179.0(15) . . . . ?
F39 C87 C88 F40 -7(2) . . . . ?
C86 C87 C88 C83 -1(2) . . . . ?
F39 C87 C88 C83 172.9(12) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.087



