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

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1956352'
loop_
_audit_author_name
_audit_author_address
Zhou
;ShaanXi Normal University 
China
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H20 Co2 F30 N8, C7 H8 [+ solvent]'
_chemical_formula_sum            'C89 H28 Co2 F30 N8 [+ solvent]'
_chemical_formula_weight         1897.05

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'
Co Co 0.3494 0.9721 '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'

_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                   14.422(2)
_cell_length_b                   15.261(3)
_cell_length_c                   20.632(4)
_cell_angle_alpha                67.7449(10)
_cell_angle_beta                 84.949(2)
_cell_angle_gamma                74.9246(10)
_cell_volume                     4057.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3812
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.530
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45101
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.066
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             14661
_reflns_number_gt                11615
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14661
_refine_ls_number_parameters     1151
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.19748(17) 0.54132(17) 0.44660(14) 0.0424(5) Uani 1 1 d . . . . .
C2 C 0.14752(18) 0.58133(19) 0.38079(14) 0.0460(5) Uani 1 1 d . . . . .
H2 H 0.087950 0.566963 0.378361 0.055 Uiso 1 1 calc R U . . .
C3 C 0.18400(18) 0.6403(2) 0.32079(15) 0.0495(6) Uani 1 1 d . . . . .
H3 H 0.149711 0.665578 0.277692 0.059 Uiso 1 1 calc R U . . .
C4 C 0.26851(18) 0.66232(19) 0.32315(15) 0.0480(6) Uani 1 1 d . . . . .
H4 H 0.292660 0.704437 0.282164 0.058 Uiso 1 1 calc R U . . .
C5 C 0.32162(16) 0.62126(18) 0.38845(14) 0.0433(5) Uani 1 1 d . . . . .
H5 H 0.381503 0.635462 0.390134 0.052 Uiso 1 1 calc R U . . .
C6 C 0.28564(16) 0.56110(16) 0.44883(13) 0.0402(5) Uani 1 1 d . . . . .
C7 C 0.34634(15) 0.50663(17) 0.51567(13) 0.0408(5) Uani 1 1 d . . . . .
C8 C 0.39843(17) 0.41090(17) 0.52529(13) 0.0424(5) Uani 1 1 d . . . . .
C9 C 0.40089(16) 0.37236(18) 0.46906(14) 0.0442(5) Uani 1 1 d . . . . .
H9 H 0.368781 0.404582 0.424908 0.053 Uiso 1 1 calc R U . . .
C10 C 0.46134(16) 0.27734(17) 0.49543(13) 0.0402(5) Uani 1 1 d . . . . .
H10 H 0.480934 0.232967 0.471796 0.048 Uiso 1 1 calc R U . . .
C11 C 0.48871(15) 0.26047(17) 0.56940(13) 0.0392(5) Uani 1 1 d . . . . .
C12 C 0.53631(16) 0.17894(17) 0.61533(13) 0.0401(5) Uani 1 1 d . . . . .
C13 C 0.55560(18) 0.15802(18) 0.68791(14) 0.0454(5) Uani 1 1 d . . . . .
C14 C 0.59838(17) 0.06343(19) 0.73870(14) 0.0501(6) Uani 1 1 d . . . . .
H14 H 0.618779 0.004035 0.730649 0.060 Uiso 1 1 calc R U . . .
C15 C 0.60428(17) 0.07478(18) 0.80065(14) 0.0468(5) Uani 1 1 d . . . . .
H15 H 0.628963 0.025356 0.844057 0.056 Uiso 1 1 calc R U . . .
C16 C 0.56571(17) 0.17609(17) 0.78660(14) 0.0440(5) Uani 1 1 d . . . . .
C17 C 0.56558(17) 0.21971(18) 0.83649(14) 0.0443(5) Uani 1 1 d . . . . .
C18 C 0.53522(17) 0.31683(18) 0.81931(14) 0.0432(5) Uani 1 1 d . . . . .
C19 C 0.55272(19) 0.35792(19) 0.86905(15) 0.0499(6) Uani 1 1 d . . . . .
H19 H 0.582294 0.324049 0.914048 0.060 Uiso 1 1 calc R U . . .
C20 C 0.51448(17) 0.46282(19) 0.83400(14) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.509330 0.512634 0.852049 0.055 Uiso 1 1 calc R U . . .
C21 C 0.48518(18) 0.47386(19) 0.76290(14) 0.0470(5) Uani 1 1 d . . . . .
C22 C 0.44012(19) 0.56728(19) 0.71553(15) 0.0489(6) Uani 1 1 d . . . . .
C23 C 0.40439(17) 0.57583(19) 0.64606(14) 0.0466(5) Uani 1 1 d . U . . .
C24 C 0.35002(17) 0.66864(18) 0.60256(14) 0.0435(5) Uani 1 1 d . . . . .
H24 H 0.338150 0.728916 0.609136 0.052 Uiso 1 1 calc R U . . .
C25 C 0.31681(16) 0.65039(19) 0.54592(15) 0.0469(5) Uani 1 1 d . . . . .
H25 H 0.276659 0.696203 0.507520 0.056 Uiso 1 1 calc R U . . .
C26 C 0.35650(17) 0.55036(18) 0.55961(14) 0.0441(5) Uani 1 1 d . . . . .
C27 C 0.15181(17) 0.49122(18) 0.51057(13) 0.0432(5) Uani 1 1 d . . . . .
C28 C 0.10471(16) 0.55270(16) 0.54969(13) 0.0391(5) Uani 1 1 d . . . . .
C29 C 0.09174(18) 0.65288(18) 0.52263(14) 0.0454(5) Uani 1 1 d . . . . .
H29 H 0.113902 0.691250 0.479011 0.054 Uiso 1 1 calc R U . . .
C30 C 0.04084(17) 0.68525(18) 0.57115(14) 0.0465(6) Uani 1 1 d . . . . .
H30 H 0.017063 0.751880 0.565661 0.056 Uiso 1 1 calc R U . . .
C31 C 0.02912(16) 0.60777(16) 0.62873(13) 0.0395(5) Uani 1 1 d . . . . .
C32 C -0.01025(17) 0.60357(17) 0.69293(14) 0.0447(5) Uani 1 1 d . . . . .
C33 C -0.00975(17) 0.52381(18) 0.75302(14) 0.0455(5) Uani 1 1 d . . . . .
C34 C -0.03879(17) 0.52439(19) 0.82050(14) 0.0472(5) Uani 1 1 d . . . . .
H34 H -0.060559 0.581231 0.831737 0.057 Uiso 1 1 calc R U . . .
C35 C -0.03089(19) 0.43359(19) 0.86535(15) 0.0525(6) Uani 1 1 d . . . . .
H35 H -0.043294 0.411956 0.914162 0.063 Uiso 1 1 calc R U . . .
C36 C 0.00122(19) 0.37461(19) 0.82250(14) 0.0479(5) Uani 1 1 d . . . . .
C37 C 0.01298(19) 0.2772(2) 0.84766(15) 0.0498(6) Uani 1 1 d . . . . .
C38 C 0.03548(19) 0.21673(19) 0.80565(15) 0.0482(6) Uani 1 1 d . . . . .
C39 C 0.0227(2) 0.12760(19) 0.82614(15) 0.0512(6) Uani 1 1 d . . . . .
H39 H 0.003988 0.090131 0.871394 0.061 Uiso 1 1 calc R U . . .
C40 C 0.04121(18) 0.09982(18) 0.77028(14) 0.0463(5) Uani 1 1 d . . . . .
H40 H 0.039744 0.038297 0.769598 0.056 Uiso 1 1 calc R U . . .
C41 C 0.06337(17) 0.17974(18) 0.71259(14) 0.0456(5) Uani 1 1 d . . . . .
C42 C 0.08715(17) 0.18543(17) 0.64298(13) 0.0413(5) Uani 1 1 d . . . . .
C43 C 0.11775(17) 0.26063(18) 0.59179(14) 0.0433(5) Uani 1 1 d . . . . .
C44 C 0.15420(17) 0.25310(18) 0.52570(13) 0.0435(5) Uani 1 1 d . . . . .
H44 H 0.159774 0.200316 0.510675 0.052 Uiso 1 1 calc R U . . .
C45 C 0.17961(18) 0.34308(19) 0.48875(14) 0.0462(5) Uani 1 1 d . . . . .
H45 H 0.211598 0.361432 0.445190 0.055 Uiso 1 1 calc R U . . .
C46 C 0.14571(16) 0.40139(18) 0.53248(13) 0.0422(5) Uani 1 1 d . . . . .
C47 C 0.57155(16) 0.09190(17) 0.59313(13) 0.0405(5) Uani 1 1 d . . . . .
C48 C 0.50770(17) 0.03811(17) 0.59549(14) 0.0440(5) Uani 1 1 d . . . . .
C49 C 0.53821(15) -0.04546(18) 0.57948(14) 0.0430(5) Uani 1 1 d . . . . .
C50 C 0.63214(17) -0.07414(17) 0.55836(14) 0.0454(5) Uani 1 1 d . . . . .
C51 C 0.69372(17) -0.01972(18) 0.55525(14) 0.0446(5) Uani 1 1 d . . . . .
C52 C 0.66488(16) 0.06387(17) 0.57214(14) 0.0435(5) Uani 1 1 d . . . . .
C53 C 0.60693(19) 0.1585(2) 0.90284(15) 0.0490(6) Uani 1 1 d . . . . .
C54 C 0.7089(2) 0.1238(2) 0.91389(15) 0.0508(6) Uani 1 1 d . . . . .
C55 C 0.75162(19) 0.0652(2) 0.98065(16) 0.0530(6) Uani 1 1 d . . . . .
C56 C 0.6945(2) 0.03397(19) 1.03886(15) 0.0513(6) Uani 1 1 d . . . . .
C57 C 0.5944(2) 0.0637(2) 1.03230(15) 0.0526(6) Uani 1 1 d . . . . .
C58 C 0.5531(2) 0.12402(19) 0.96444(15) 0.0503(6) Uani 1 1 d . . . . .
C59 C 0.42819(18) 0.6486(2) 0.73521(15) 0.0491(6) Uani 1 1 d . . . . .
C60 C 0.4947(2) 0.7043(2) 0.71956(15) 0.0532(6) Uani 1 1 d . . . . .
C61 C 0.4838(2) 0.7799(2) 0.74343(14) 0.0527(6) Uani 1 1 d . . . . .
C62 C 0.4045(2) 0.7995(2) 0.78451(17) 0.0584(7) Uani 1 1 d . . . . .
C63 C 0.33802(19) 0.7438(2) 0.80041(17) 0.0561(7) Uani 1 1 d . . . . .
C64 C 0.3499(2) 0.6680(2) 0.77625(17) 0.0572(7) Uani 1 1 d . . . . .
C65 C -0.03784(18) 0.69960(18) 0.70395(14) 0.0463(5) Uani 1 1 d . . . . .
C66 C 0.03128(18) 0.73475(18) 0.72310(14) 0.0466(5) Uani 1 1 d . . . . .
C67 C 0.00567(19) 0.81704(19) 0.73760(15) 0.0506(6) Uani 1 1 d . . . . .
C68 C -0.0897(2) 0.86726(19) 0.73391(15) 0.0531(6) Uani 1 1 d . . . . .
C69 C -0.15856(18) 0.83476(19) 0.71332(15) 0.0510(6) Uani 1 1 d . . . . .
C70 C -0.13281(19) 0.74939(19) 0.69876(14) 0.0505(6) Uani 1 1 d . . . . .
C71 C -0.0215(2) 0.2341(2) 0.91768(15) 0.0518(6) Uani 1 1 d . . . . .
C72 C -0.1176(2) 0.24515(19) 0.93399(15) 0.0505(6) Uani 1 1 d . . . . .
C73 C -0.1462(2) 0.2042(2) 1.00540(16) 0.0572(6) Uani 1 1 d . U . . .
C74 C -0.0782(2) 0.1507(2) 1.05840(16) 0.0538(6) Uani 1 1 d . U . . .
C75 C 0.0171(2) 0.1404(2) 1.04252(16) 0.0541(6) Uani 1 1 d . . . . .
C76 C 0.0472(2) 0.1804(2) 0.97276(16) 0.0530(6) Uani 1 1 d . . . . .
C77 C 0.09598(10) 0.09560(9) 0.62818(9) 0.0404(5) Uani 1 1 d G U . . .
C78 C 0.01621(8) 0.07855(10) 0.60625(10) 0.0435(5) Uani 1 1 d G . . . .
C79 C 0.02531(9) -0.00464(11) 0.59114(9) 0.0439(5) Uani 1 1 d G . . . .
C80 C 0.11417(10) -0.07078(9) 0.59795(10) 0.0473(6) Uani 1 1 d G . . . .
C81 C 0.19393(8) -0.05373(10) 0.61988(10) 0.0477(6) Uani 1 1 d G . . . .
C82 C 0.18484(8) 0.02946(11) 0.63499(10) 0.0470(5) Uani 1 1 d G U . . .
C83 C 0.29422(18) 0.27395(19) 0.74895(16) 0.0495(6) Uani 1 1 d . . . . .
C84 C 0.2965(2) 0.2542(2) 0.82018(16) 0.0537(6) Uani 1 1 d . . . . .
H84 H 0.313719 0.188502 0.852393 0.064 Uiso 1 1 calc R U . . .
C85 C 0.2734(2) 0.3304(2) 0.84434(17) 0.0565(6) Uani 1 1 d . . . . .
H85 H 0.275988 0.316858 0.893134 0.068 Uiso 1 1 calc R U . . .
C86 C 0.24652(17) 0.42682(19) 0.79753(15) 0.0487(6) Uani 1 1 d . . . . .
H86 H 0.230096 0.478915 0.814252 0.058 Uiso 1 1 calc R U . . .
C87 C 0.24392(18) 0.4462(2) 0.72623(15) 0.0499(6) Uani 1 1 d . . . . .
H87 H 0.225880 0.511795 0.694089 0.060 Uiso 1 1 calc R U . . .
C88 C 0.26751(19) 0.3702(2) 0.70155(16) 0.0512(6) Uani 1 1 d . . . . .
H88 H 0.265471 0.383725 0.652731 0.061 Uiso 1 1 calc R U . . .
C89 C 0.31526(18) 0.18689(19) 0.72754(15) 0.0485(6) Uani 1 1 d . . . . .
H89A H 0.254751 0.174640 0.719315 0.073 Uiso 1 1 calc R U . . .
H89B H 0.351902 0.129464 0.764893 0.073 Uiso 1 1 calc R U . . .
H89C H 0.352847 0.199870 0.684470 0.073 Uiso 1 1 calc R U . . .
Co1 Co 0.46930(2) 0.36691(2) 0.67003(2) 0.04281(9) Uani 1 1 d . . . . .
Co2 Co 0.06389(2) 0.38911(2) 0.67533(2) 0.04263(9) Uani 1 1 d . . . . .
F48 F 0.41978(10) 0.06077(11) 0.61448(8) 0.0479(3) Uani 1 1 d . . . . .
F49 F 0.47819(10) -0.09798(10) 0.58411(8) 0.0468(3) Uani 1 1 d . . . . .
F50 F 0.66038(10) -0.15411(11) 0.54507(8) 0.0487(3) Uani 1 1 d . . . . .
F51 F 0.78273(10) -0.04806(11) 0.53637(8) 0.0506(3) Uani 1 1 d . . . . .
F52 F 0.72722(10) 0.11450(11) 0.56513(8) 0.0485(3) Uani 1 1 d . . . . .
F54 F 0.76798(10) 0.14817(11) 0.86074(8) 0.0495(3) Uani 1 1 d . . . . .
F55 F 0.84322(10) 0.03286(11) 0.99111(9) 0.0530(4) Uani 1 1 d . . . . .
F56 F 0.73049(12) -0.01863(12) 1.10486(9) 0.0567(4) Uani 1 1 d . . . . .
F57 F 0.54095(12) 0.03742(12) 1.08739(9) 0.0570(4) Uani 1 1 d . . . . .
F58 F 0.45885(10) 0.15099(11) 0.95964(8) 0.0518(3) Uani 1 1 d . . . . .
F60 F 0.57088(11) 0.67662(12) 0.68426(9) 0.0559(4) Uani 1 1 d . . . . .
F61 F 0.56084(12) 0.80980(12) 0.72805(9) 0.0571(4) Uani 1 1 d . . . . .
F62 F 0.39299(12) 0.86944(12) 0.81063(10) 0.0617(4) Uani 1 1 d . . . . .
F63 F 0.26037(12) 0.76693(13) 0.83861(10) 0.0609(4) Uani 1 1 d . . . . .
F64 F 0.28154(11) 0.62760(12) 0.78960(10) 0.0588(4) Uani 1 1 d . . . . .
F66 F 0.12047(10) 0.68828(11) 0.73118(8) 0.0503(3) Uani 1 1 d . . . . .
F67 F 0.06748(12) 0.85032(12) 0.75773(9) 0.0562(4) Uani 1 1 d . . . . .
F68 F -0.12115(11) 0.94998(11) 0.74320(9) 0.0572(4) Uani 1 1 d . . . . .
F69 F -0.25003(11) 0.87782(12) 0.70535(9) 0.0581(4) Uani 1 1 d . . . . .
F70 F -0.19607(10) 0.71810(11) 0.67859(9) 0.0536(4) Uani 1 1 d . . . . .
F72 F -0.18620(11) 0.30900(12) 0.88861(9) 0.0557(4) Uani 1 1 d . . . . .
F73 F -0.23861(12) 0.22070(12) 1.01426(9) 0.0598(4) Uani 1 1 d . . . . .
F74 F -0.10451(12) 0.11292(12) 1.12575(9) 0.0582(4) Uani 1 1 d . . . . .
F75 F 0.08164(13) 0.08492(12) 1.09246(10) 0.0613(4) Uani 1 1 d . . . . .
F76 F 0.13993(11) 0.16504(11) 0.96181(8) 0.0526(4) Uani 1 1 d . . . . .
F78 F -0.06720(10) 0.13793(10) 0.60073(8) 0.0470(3) Uani 1 1 d . . . . .
F79 F -0.04810(10) -0.01944(10) 0.57007(8) 0.0492(3) Uani 1 1 d . . . . .
F80 F 0.12309(11) -0.14575(11) 0.58115(8) 0.0503(3) Uani 1 1 d . . . . .
F81 F 0.27970(11) -0.11505(12) 0.62752(9) 0.0579(4) Uani 1 1 d . . . . .
F82 F 0.25734(10) 0.04240(11) 0.65956(9) 0.0534(4) Uani 1 1 d . . . . .
N1 N 0.44847(15) 0.34706(15) 0.58215(12) 0.0467(5) Uani 1 1 d . . . . .
N2 N 0.53382(13) 0.23070(14) 0.71553(11) 0.0402(4) Uani 1 1 d . . . . .
N3 N 0.49637(15) 0.38860(15) 0.75489(12) 0.0451(5) Uani 1 1 d . . . . .
N4 N 0.40996(13) 0.50708(14) 0.62238(11) 0.0411(4) Uani 1 1 d . U . . .
N5 N 0.06692(14) 0.51902(15) 0.61531(11) 0.0430(4) Uani 1 1 d . . . . .
N6 N 0.01770(13) 0.43080(14) 0.75420(11) 0.0422(4) Uani 1 1 d . . . . .
N7 N 0.05633(15) 0.25948(15) 0.73294(12) 0.0452(5) Uani 1 1 d . . . . .
N8 N 0.10854(13) 0.34755(14) 0.59471(11) 0.0404(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.389(3) . ?
C1 C2 1.432(3) . ?
C1 C27 1.451(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.445(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.525(3) . ?
C7 C26 1.350(3) . ?
C7 C8 1.405(3) . ?
C8 N1 1.328(3) . ?
C8 C9 1.481(3) . ?
C9 C10 1.410(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.519(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.302(3) . ?
C11 N1 1.411(3) . ?
C12 C13 1.445(4) . ?
C12 C47 1.517(3) . ?
C13 N2 1.385(3) . ?
C13 C14 1.438(4) . ?
C14 C15 1.366(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.421(3) . ?
C16 N2 1.432(3) . ?
C17 C18 1.344(3) . ?
C17 C53 1.410(4) . ?
C18 N3 1.410(3) . ?
C18 C19 1.458(3) . ?
C19 C20 1.457(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(3) . ?
C20 H20 0.9500 . ?
C21 N3 1.340(3) . ?
C21 C22 1.409(4) . ?
C22 C59 1.412(4) . ?
C22 C23 1.513(4) . ?
C23 N4 1.297(3) . ?
C23 C24 1.418(3) . ?
C24 C25 1.445(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(3) . ?
C25 H25 0.9500 . ?
C26 N4 1.404(3) . ?
C27 C46 1.295(3) . ?
C27 C28 1.462(3) . ?
C28 N5 1.372(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.357(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.357(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 N5 1.443(3) . ?
C32 C33 1.369(4) . ?
C32 C65 1.514(3) . ?
C33 N6 1.362(3) . ?
C33 C34 1.421(4) . ?
C34 C35 1.325(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.456(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.344(4) . ?
C36 N6 1.382(3) . ?
C37 C71 1.446(4) . ?
C37 C38 1.453(4) . ?
C38 C39 1.321(4) . ?
C38 N7 1.431(4) . ?
C39 C40 1.355(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.429(4) . ?
C40 H40 0.9500 . ?
C41 N7 1.408(3) . ?
C41 C42 1.422(4) . ?
C42 C43 1.375(4) . ?
C42 C77 1.486(3) . ?
C43 N8 1.322(3) . ?
C43 C44 1.452(4) . ?
C44 C45 1.422(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.466(3) . ?
C45 H45 0.9500 . ?
C46 N8 1.386(3) . ?
C47 C48 1.371(4) . ?
C47 C52 1.386(3) . ?
C48 F48 1.292(3) . ?
C48 C49 1.389(3) . ?
C49 F49 1.300(3) . ?
C49 C50 1.396(3) . ?
C50 F50 1.306(3) . ?
C50 C51 1.348(4) . ?
C51 F51 1.318(3) . ?
C51 C52 1.399(3) . ?
C52 F52 1.296(3) . ?
C53 C58 1.423(4) . ?
C53 C54 1.434(4) . ?
C54 F54 1.326(3) . ?
C54 C55 1.417(4) . ?
C55 F55 1.291(3) . ?
C55 C56 1.394(4) . ?
C56 F56 1.359(3) . ?
C56 C57 1.399(4) . ?
C57 F57 1.307(3) . ?
C57 C58 1.431(4) . ?
C58 F58 1.315(3) . ?
C59 C60 1.381(4) . ?
C59 C64 1.388(4) . ?
C60 F60 1.329(3) . ?
C60 C61 1.386(4) . ?
C61 F61 1.279(3) . ?
C61 C62 1.400(4) . ?
C62 F62 1.337(3) . ?
C62 C63 1.380(4) . ?
C63 F63 1.360(3) . ?
C63 C64 1.391(4) . ?
C64 F64 1.251(3) . ?
C65 C70 1.374(4) . ?
C65 C66 1.395(4) . ?
C66 F66 1.288(3) . ?
C66 C67 1.352(4) . ?
C67 F67 1.298(3) . ?
C67 C68 1.382(4) . ?
C68 F68 1.306(3) . ?
C68 C69 1.380(4) . ?
C69 F69 1.305(3) . ?
C69 C70 1.397(4) . ?
C70 F70 1.295(3) . ?
C71 C72 1.379(4) . ?
C71 C76 1.420(4) . ?
C72 F72 1.332(3) . ?
C72 C73 1.436(4) . ?
C73 F73 1.299(4) . ?
C73 C74 1.386(4) . ?
C74 F74 1.349(4) . ?
C74 C75 1.367(4) . ?
C75 F75 1.320(3) . ?
C75 C76 1.412(4) . ?
C76 F76 1.311(3) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 F78 1.2885(17) . ?
C78 C79 1.3900 . ?
C79 F79 1.2810(16) . ?
C79 C80 1.3900 . ?
C80 F80 1.2892(17) . ?
C80 C81 1.3900 . ?
C81 F81 1.3233(18) . ?
C81 C82 1.3900 . ?
C82 F82 1.2906(16) . ?
C83 C84 1.385(4) . ?
C83 C88 1.395(4) . ?
C83 C89 1.504(4) . ?
C84 C85 1.387(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.388(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.389(4) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Co1 N2 1.933(2) . ?
Co1 N4 1.969(2) . ?
Co1 N3 1.988(2) . ?
Co1 N1 2.007(2) . ?
Co2 N7 1.910(2) . ?
Co2 N5 1.908(2) . ?
Co2 N6 1.967(2) . ?
Co2 N8 1.995(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.5(2) . . ?
C6 C1 C27 120.7(2) . . ?
C2 C1 C27 120.4(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 121.0(2) . . ?
C1 C6 C7 118.8(2) . . ?
C26 C7 C8 121.8(2) . . ?
C26 C7 C6 122.1(2) . . ?
C8 C7 C6 115.8(2) . . ?
N1 C8 C7 126.2(2) . . ?
N1 C8 C9 113.5(2) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C9 C8 104.8(2) . . ?
C10 C9 H9 127.6 . . ?
C8 C9 H9 127.6 . . ?
C9 C10 C11 105.9(2) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 H10 127.1 . . ?
C12 C11 N1 124.9(2) . . ?
C12 C11 C10 126.5(2) . . ?
N1 C11 C10 108.40(19) . . ?
C11 C12 C13 127.8(2) . . ?
C11 C12 C47 117.8(2) . . ?
C13 C12 C47 114.3(2) . . ?
N2 C13 C14 112.8(2) . . ?
N2 C13 C12 121.7(2) . . ?
C14 C13 C12 125.5(2) . . ?
C15 C14 C13 107.3(2) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
C14 C15 C16 105.6(2) . . ?
C14 C15 H15 127.2 . . ?
C16 C15 H15 127.2 . . ?
C15 C16 C17 123.4(2) . . ?
C15 C16 N2 113.0(2) . . ?
C17 C16 N2 123.4(2) . . ?
C18 C17 C53 120.9(2) . . ?
C18 C17 C16 121.4(2) . . ?
C53 C17 C16 117.5(2) . . ?
C17 C18 N3 128.3(2) . . ?
C17 C18 C19 118.2(2) . . ?
N3 C18 C19 113.1(2) . . ?
C20 C19 C18 104.2(2) . . ?
C20 C19 H19 127.9 . . ?
C18 C19 H19 127.9 . . ?
C19 C20 C21 104.0(2) . . ?
C19 C20 H20 128.0 . . ?
C21 C20 H20 128.0 . . ?
N3 C21 C22 126.8(2) . . ?
N3 C21 C20 113.6(2) . . ?
C22 C21 C20 119.2(2) . . ?
C21 C22 C59 118.9(2) . . ?
C21 C22 C23 118.4(2) . . ?
C59 C22 C23 122.7(2) . . ?
N4 C23 C24 113.9(2) . . ?
N4 C23 C22 128.5(2) . . ?
C24 C23 C22 117.3(2) . . ?
C23 C24 C25 104.0(2) . . ?
C23 C24 H24 128.0 . . ?
C25 C24 H24 128.0 . . ?
C26 C25 C24 105.5(2) . . ?
C26 C25 H25 127.2 . . ?
C24 C25 H25 127.2 . . ?
C7 C26 N4 126.8(2) . . ?
C7 C26 C25 123.2(2) . . ?
N4 C26 C25 110.0(2) . . ?
C46 C27 C1 125.9(2) . . ?
C46 C27 C28 119.5(2) . . ?
C1 C27 C28 114.5(2) . . ?
N5 C28 C29 112.8(2) . . ?
N5 C28 C27 124.7(2) . . ?
C29 C28 C27 122.5(2) . . ?
C30 C29 C28 105.9(2) . . ?
C30 C29 H29 127.1 . . ?
C28 C29 H29 127.1 . . ?
C31 C30 C29 109.5(2) . . ?
C31 C30 H30 125.2 . . ?
C29 C30 H30 125.2 . . ?
C30 C31 C32 130.7(2) . . ?
C30 C31 N5 109.3(2) . . ?
C32 C31 N5 120.0(2) . . ?
C33 C32 C31 129.2(2) . . ?
C33 C32 C65 113.8(2) . . ?
C31 C32 C65 115.4(2) . . ?
N6 C33 C32 122.4(2) . . ?
N6 C33 C34 110.9(2) . . ?
C32 C33 C34 126.7(2) . . ?
C35 C34 C33 109.6(2) . . ?
C35 C34 H34 125.2 . . ?
C33 C34 H34 125.2 . . ?
C34 C35 C36 104.0(2) . . ?
C34 C35 H35 128.0 . . ?
C36 C35 H35 128.0 . . ?
C37 C36 N6 125.1(2) . . ?
C37 C36 C35 123.0(3) . . ?
N6 C36 C35 111.9(2) . . ?
C36 C37 C71 116.4(3) . . ?
C36 C37 C38 125.0(3) . . ?
C71 C37 C38 116.9(2) . . ?
C39 C38 N7 115.1(3) . . ?
C39 C38 C37 124.4(3) . . ?
N7 C38 C37 119.5(2) . . ?
C38 C39 C40 106.9(2) . . ?
C38 C39 H39 126.6 . . ?
C40 C39 H39 126.6 . . ?
C39 C40 C41 107.7(2) . . ?
C39 C40 H40 126.2 . . ?
C41 C40 H40 126.2 . . ?
N7 C41 C42 121.6(2) . . ?
N7 C41 C40 110.0(2) . . ?
C42 C41 C40 128.4(2) . . ?
C43 C42 C41 125.4(2) . . ?
C43 C42 C77 116.8(2) . . ?
C41 C42 C77 116.8(2) . . ?
N8 C43 C42 124.2(2) . . ?
N8 C43 C44 114.2(2) . . ?
C42 C43 C44 121.2(2) . . ?
C45 C44 C43 103.9(2) . . ?
C45 C44 H44 128.1 . . ?
C43 C44 H44 128.1 . . ?
C44 C45 C46 105.0(2) . . ?
C44 C45 H45 127.5 . . ?
C46 C45 H45 127.5 . . ?
C27 C46 N8 128.8(2) . . ?
C27 C46 C45 120.3(2) . . ?
N8 C46 C45 110.9(2) . . ?
C48 C47 C52 119.2(2) . . ?
C48 C47 C12 117.7(2) . . ?
C52 C47 C12 123.1(2) . . ?
F48 C48 C47 122.0(2) . . ?
F48 C48 C49 118.2(2) . . ?
C47 C48 C49 119.7(2) . . ?
F49 C49 C48 119.5(2) . . ?
F49 C49 C50 119.2(2) . . ?
C48 C49 C50 121.3(2) . . ?
F50 C50 C51 121.1(2) . . ?
F50 C50 C49 120.6(2) . . ?
C51 C50 C49 118.3(2) . . ?
F51 C51 C50 118.0(2) . . ?
F51 C51 C52 120.7(2) . . ?
C50 C51 C52 121.4(2) . . ?
F52 C52 C47 122.2(2) . . ?
F52 C52 C51 117.6(2) . . ?
C47 C52 C51 120.1(2) . . ?
C17 C53 C58 124.1(2) . . ?
C17 C53 C54 122.2(3) . . ?
C58 C53 C54 113.6(2) . . ?
F54 C54 C55 116.8(2) . . ?
F54 C54 C53 120.3(2) . . ?
C55 C54 C53 122.9(3) . . ?
F55 C55 C56 116.1(2) . . ?
F55 C55 C54 123.4(3) . . ?
C56 C55 C54 120.4(3) . . ?
F56 C56 C55 123.4(2) . . ?
F56 C56 C57 116.2(3) . . ?
C55 C56 C57 120.2(2) . . ?
F57 C57 C56 120.1(3) . . ?
F57 C57 C58 121.6(3) . . ?
C56 C57 C58 118.3(3) . . ?
F58 C58 C53 118.3(2) . . ?
F58 C58 C57 117.1(2) . . ?
C53 C58 C57 124.6(3) . . ?
C60 C59 C64 119.4(3) . . ?
C60 C59 C22 122.5(3) . . ?
C64 C59 C22 117.9(2) . . ?
F60 C60 C59 115.6(3) . . ?
F60 C60 C61 123.2(2) . . ?
C59 C60 C61 121.0(3) . . ?
F61 C61 C60 106.7(3) . . ?
F61 C61 C62 133.3(3) . . ?
C60 C61 C62 119.4(2) . . ?
F62 C62 C63 118.9(3) . . ?
F62 C62 C61 121.3(3) . . ?
C63 C62 C61 119.7(3) . . ?
F63 C63 C62 118.0(3) . . ?
F63 C63 C64 121.6(2) . . ?
C62 C63 C64 120.3(3) . . ?
F64 C64 C59 125.2(3) . . ?
F64 C64 C63 114.4(3) . . ?
C59 C64 C63 120.1(3) . . ?
C70 C65 C66 120.0(2) . . ?
C70 C65 C32 119.2(2) . . ?
C66 C65 C32 120.6(2) . . ?
F66 C66 C67 117.4(2) . . ?
F66 C66 C65 121.9(2) . . ?
C67 C66 C65 120.6(2) . . ?
F67 C67 C66 122.4(2) . . ?
F67 C67 C68 117.3(2) . . ?
C66 C67 C68 120.3(3) . . ?
F68 C68 C69 115.0(2) . . ?
F68 C68 C67 125.0(3) . . ?
C69 C68 C67 119.8(3) . . ?
F69 C69 C68 125.4(3) . . ?
F69 C69 C70 114.3(2) . . ?
C68 C69 C70 120.3(2) . . ?
F70 C70 C65 119.6(2) . . ?
F70 C70 C69 121.4(2) . . ?
C65 C70 C69 119.0(2) . . ?
C72 C71 C76 118.4(3) . . ?
C72 C71 C37 123.4(3) . . ?
C76 C71 C37 118.2(3) . . ?
F72 C72 C71 122.0(2) . . ?
F72 C72 C73 116.5(2) . . ?
C71 C72 C73 120.1(3) . . ?
F73 C73 C74 124.9(3) . . ?
F73 C73 C72 114.4(3) . . ?
C74 C73 C72 120.8(3) . . ?
F74 C74 C75 119.5(3) . . ?
F74 C74 C73 121.1(3) . . ?
C75 C74 C73 119.3(3) . . ?
F75 C75 C74 119.0(3) . . ?
F75 C75 C76 119.6(3) . . ?
C74 C75 C76 121.0(3) . . ?
F76 C76 C75 117.2(2) . . ?
F76 C76 C71 122.4(3) . . ?
C75 C76 C71 120.4(3) . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C42 120.26(12) . . ?
C82 C77 C42 119.73(12) . . ?
F78 C78 C79 118.88(11) . . ?
F78 C78 C77 121.11(11) . . ?
C79 C78 C77 120.0 . . ?
F79 C79 C78 119.81(12) . . ?
F79 C79 C80 120.19(12) . . ?
C78 C79 C80 120.0 . . ?
F80 C80 C79 119.78(12) . . ?
F80 C80 C81 120.16(11) . . ?
C79 C80 C81 120.0 . . ?
F81 C81 C82 118.00(12) . . ?
F81 C81 C80 122.00(12) . . ?
C82 C81 C80 120.0 . . ?
F82 C82 C81 120.11(12) . . ?
F82 C82 C77 119.75(12) . . ?
C81 C82 C77 120.0 . . ?
C84 C83 C88 120.3(3) . . ?
C84 C83 C89 116.3(2) . . ?
C88 C83 C89 123.3(3) . . ?
C85 C84 C83 119.8(3) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 120.4(3) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C87 C86 C85 119.5(3) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C86 C87 C88 120.5(3) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C87 C88 C83 119.5(3) . . ?
C87 C88 H88 120.2 . . ?
C83 C88 H88 120.2 . . ?
C83 C89 H89A 109.5 . . ?
C83 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C83 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N2 Co1 N4 177.12(8) . . ?
N2 Co1 N3 88.47(9) . . ?
N4 Co1 N3 91.09(9) . . ?
N2 Co1 N1 91.72(9) . . ?
N4 Co1 N1 88.57(9) . . ?
N3 Co1 N1 176.94(8) . . ?
N7 Co2 N5 177.48(9) . . ?
N7 Co2 N6 89.16(9) . . ?
N5 Co2 N6 91.78(9) . . ?
N7 Co2 N8 90.93(9) . . ?
N5 Co2 N8 88.09(9) . . ?
N6 Co2 N8 179.06(8) . . ?
C8 N1 C11 107.2(2) . . ?
C8 N1 Co1 128.01(17) . . ?
C11 N1 Co1 124.72(16) . . ?
C13 N2 C16 101.2(2) . . ?
C13 N2 Co1 128.25(18) . . ?
C16 N2 Co1 130.40(17) . . ?
C21 N3 C18 104.8(2) . . ?
C21 N3 Co1 127.99(18) . . ?
C18 N3 Co1 127.13(17) . . ?
C23 N4 C26 106.5(2) . . ?
C23 N4 Co1 126.78(19) . . ?
C26 N4 Co1 126.36(16) . . ?
C28 N5 C31 102.22(18) . . ?
C28 N5 Co2 130.02(18) . . ?
C31 N5 Co2 127.76(17) . . ?
C33 N6 C36 103.5(2) . . ?
C33 N6 Co2 127.46(17) . . ?
C36 N6 Co2 128.98(17) . . ?
C41 N7 C38 100.1(2) . . ?
C41 N7 Co2 128.15(18) . . ?
C38 N7 Co2 131.65(18) . . ?
C43 N8 C46 105.5(2) . . ?
C43 N8 Co2 127.61(17) . . ?
C46 N8 Co2 126.60(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.6(4) . . . . ?
C27 C1 C2 C3 171.3(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C7 171.9(2) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C27 C1 C6 C5 -170.6(2) . . . . ?
C2 C1 C6 C7 -170.8(2) . . . . ?
C27 C1 C6 C7 16.4(3) . . . . ?
C5 C6 C7 C26 80.5(3) . . . . ?
C1 C6 C7 C26 -106.6(3) . . . . ?
C5 C6 C7 C8 -93.6(3) . . . . ?
C1 C6 C7 C8 79.2(3) . . . . ?
C26 C7 C8 N1 12.6(4) . . . . ?
C6 C7 C8 N1 -173.2(2) . . . . ?
C26 C7 C8 C9 -167.5(2) . . . . ?
C6 C7 C8 C9 6.6(3) . . . . ?
N1 C8 C9 C10 -2.1(3) . . . . ?
C7 C8 C9 C10 178.0(2) . . . . ?
C8 C9 C10 C11 3.1(2) . . . . ?
C9 C10 C11 C12 173.0(2) . . . . ?
C9 C10 C11 N1 -3.3(2) . . . . ?
N1 C11 C12 C13 2.1(4) . . . . ?
C10 C11 C12 C13 -173.6(2) . . . . ?
N1 C11 C12 C47 177.9(2) . . . . ?
C10 C11 C12 C47 2.2(4) . . . . ?
C11 C12 C13 N2 -8.4(4) . . . . ?
C47 C12 C13 N2 175.7(2) . . . . ?
C11 C12 C13 C14 171.9(3) . . . . ?
C47 C12 C13 C14 -4.0(4) . . . . ?
N2 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 -175.0(2) . . . . ?
C14 C15 C16 N2 0.5(3) . . . . ?
C15 C16 C17 C18 174.8(2) . . . . ?
N2 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C53 0.6(4) . . . . ?
N2 C16 C17 C53 -174.4(2) . . . . ?
C53 C17 C18 N3 177.0(2) . . . . ?
C16 C17 C18 N3 3.1(4) . . . . ?
C53 C17 C18 C19 4.5(4) . . . . ?
C16 C17 C18 C19 -169.4(2) . . . . ?
C17 C18 C19 C20 178.2(2) . . . . ?
N3 C18 C19 C20 4.6(3) . . . . ?
C18 C19 C20 C21 -4.8(3) . . . . ?
C19 C20 C21 N3 3.9(3) . . . . ?
C19 C20 C21 C22 176.9(2) . . . . ?
N3 C21 C22 C59 175.0(2) . . . . ?
C20 C21 C22 C59 3.1(4) . . . . ?
N3 C21 C22 C23 -3.6(4) . . . . ?
C20 C21 C22 C23 -175.5(2) . . . . ?
C21 C22 C23 N4 -0.6(4) . . . . ?
C59 C22 C23 N4 -179.2(3) . . . . ?
C21 C22 C23 C24 173.2(2) . . . . ?
C59 C22 C23 C24 -5.4(4) . . . . ?
N4 C23 C24 C25 1.7(3) . . . . ?
C22 C23 C24 C25 -172.9(2) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C8 C7 C26 N4 -6.6(4) . . . . ?
C6 C7 C26 N4 179.6(2) . . . . ?
C8 C7 C26 C25 170.2(2) . . . . ?
C6 C7 C26 C25 -3.6(4) . . . . ?
C24 C25 C26 C7 -175.9(2) . . . . ?
C24 C25 C26 N4 1.4(3) . . . . ?
C6 C1 C27 C46 -106.1(3) . . . . ?
C2 C1 C27 C46 81.2(3) . . . . ?
C6 C1 C27 C28 77.7(3) . . . . ?
C2 C1 C27 C28 -95.0(3) . . . . ?
C46 C27 C28 N5 11.6(3) . . . . ?
C1 C27 C28 N5 -172.0(2) . . . . ?
C46 C27 C28 C29 -166.8(2) . . . . ?
C1 C27 C28 C29 9.7(3) . . . . ?
N5 C28 C29 C30 -2.3(3) . . . . ?
C27 C28 C29 C30 176.2(2) . . . . ?
C28 C29 C30 C31 4.7(3) . . . . ?
C29 C30 C31 C32 174.1(2) . . . . ?
C29 C30 C31 N5 -5.4(3) . . . . ?
C30 C31 C32 C33 -170.4(3) . . . . ?
N5 C31 C32 C33 9.1(4) . . . . ?
C30 C31 C32 C65 -5.8(4) . . . . ?
N5 C31 C32 C65 173.70(19) . . . . ?
C31 C32 C33 N6 -11.9(4) . . . . ?
C65 C32 C33 N6 -176.8(2) . . . . ?
C31 C32 C33 C34 169.9(3) . . . . ?
C65 C32 C33 C34 5.1(4) . . . . ?
N6 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 178.2(3) . . . . ?
C33 C34 C35 C36 -2.2(3) . . . . ?
C34 C35 C36 C37 -176.2(3) . . . . ?
C34 C35 C36 N6 3.9(3) . . . . ?
N6 C36 C37 C71 -171.1(2) . . . . ?
C35 C36 C37 C71 8.9(4) . . . . ?
N6 C36 C37 C38 -6.6(5) . . . . ?
C35 C36 C37 C38 173.5(3) . . . . ?
C36 C37 C38 C39 -161.5(3) . . . . ?
C71 C37 C38 C39 3.0(4) . . . . ?
C36 C37 C38 N7 6.4(4) . . . . ?
C71 C37 C38 N7 170.9(2) . . . . ?
N7 C38 C39 C40 4.7(3) . . . . ?
C37 C38 C39 C40 173.1(3) . . . . ?
C38 C39 C40 C41 -2.0(3) . . . . ?
C39 C40 C41 N7 -1.3(3) . . . . ?
C39 C40 C41 C42 -179.7(3) . . . . ?
N7 C41 C42 C43 9.1(4) . . . . ?
C40 C41 C42 C43 -172.6(2) . . . . ?
N7 C41 C42 C77 177.86(19) . . . . ?
C40 C41 C42 C77 -3.9(4) . . . . ?
C41 C42 C43 N8 -16.2(4) . . . . ?
C77 C42 C43 N8 175.0(2) . . . . ?
C41 C42 C43 C44 170.5(2) . . . . ?
C77 C42 C43 C44 1.8(3) . . . . ?
N8 C43 C44 C45 7.3(3) . . . . ?
C42 C43 C44 C45 -178.8(2) . . . . ?
C43 C44 C45 C46 -6.4(3) . . . . ?
C1 C27 C46 N8 175.7(2) . . . . ?
C28 C27 C46 N8 -8.3(4) . . . . ?
C1 C27 C46 C45 -5.3(4) . . . . ?
C28 C27 C46 C45 170.7(2) . . . . ?
C44 C45 C46 C27 -174.9(2) . . . . ?
C44 C45 C46 N8 4.3(3) . . . . ?
C11 C12 C47 C48 -82.1(3) . . . . ?
C13 C12 C47 C48 94.2(3) . . . . ?
C11 C12 C47 C52 99.1(3) . . . . ?
C13 C12 C47 C52 -84.5(3) . . . . ?
C52 C47 C48 F48 -179.9(2) . . . . ?
C12 C47 C48 F48 1.3(4) . . . . ?
C52 C47 C48 C49 2.5(4) . . . . ?
C12 C47 C48 C49 -176.4(2) . . . . ?
F48 C48 C49 F49 -0.1(4) . . . . ?
C47 C48 C49 F49 177.7(2) . . . . ?
F48 C48 C49 C50 179.8(2) . . . . ?
C47 C48 C49 C50 -2.4(4) . . . . ?
F49 C49 C50 F50 -1.7(4) . . . . ?
C48 C49 C50 F50 178.4(2) . . . . ?
F49 C49 C50 C51 -178.7(2) . . . . ?
C48 C49 C50 C51 1.4(4) . . . . ?
F50 C50 C51 F51 2.0(4) . . . . ?
C49 C50 C51 F51 178.9(2) . . . . ?
F50 C50 C51 C52 -177.4(2) . . . . ?
C49 C50 C51 C52 -0.5(4) . . . . ?
C48 C47 C52 F52 176.2(2) . . . . ?
C12 C47 C52 F52 -5.1(4) . . . . ?
C48 C47 C52 C51 -1.5(4) . . . . ?
C12 C47 C52 C51 177.2(2) . . . . ?
F51 C51 C52 F52 3.4(4) . . . . ?
C50 C51 C52 F52 -177.3(2) . . . . ?
F51 C51 C52 C47 -178.8(2) . . . . ?
C50 C51 C52 C47 0.5(4) . . . . ?
C18 C17 C53 C58 82.4(3) . . . . ?
C16 C17 C53 C58 -103.5(3) . . . . ?
C18 C17 C53 C54 -98.6(3) . . . . ?
C16 C17 C53 C54 75.6(3) . . . . ?
C17 C53 C54 F54 -0.8(4) . . . . ?
C58 C53 C54 F54 178.4(2) . . . . ?
C17 C53 C54 C55 177.7(3) . . . . ?
C58 C53 C54 C55 -3.2(4) . . . . ?
F54 C54 C55 F55 -2.2(4) . . . . ?
C53 C54 C55 F55 179.3(2) . . . . ?
F54 C54 C55 C56 -178.0(2) . . . . ?
C53 C54 C55 C56 3.5(4) . . . . ?
F55 C55 C56 F56 6.9(4) . . . . ?
C54 C55 C56 F56 -176.9(2) . . . . ?
F55 C55 C56 C57 -178.8(2) . . . . ?
C54 C55 C56 C57 -2.6(4) . . . . ?
F56 C56 C57 F57 -2.8(4) . . . . ?
C55 C56 C57 F57 -177.4(3) . . . . ?
F56 C56 C57 C58 176.5(2) . . . . ?
C55 C56 C57 C58 1.8(4) . . . . ?
C17 C53 C58 F58 -0.3(4) . . . . ?
C54 C53 C58 F58 -179.4(2) . . . . ?
C17 C53 C58 C57 -178.5(3) . . . . ?
C54 C53 C58 C57 2.4(4) . . . . ?
F57 C57 C58 F58 -0.8(4) . . . . ?
C56 C57 C58 F58 180.0(2) . . . . ?
F57 C57 C58 C53 177.4(2) . . . . ?
C56 C57 C58 C53 -1.8(4) . . . . ?
C21 C22 C59 C60 92.3(3) . . . . ?
C23 C22 C59 C60 -89.2(3) . . . . ?
C21 C22 C59 C64 -82.9(3) . . . . ?
C23 C22 C59 C64 95.7(3) . . . . ?
C64 C59 C60 F60 175.4(3) . . . . ?
C22 C59 C60 F60 0.3(4) . . . . ?
C64 C59 C60 C61 -0.8(4) . . . . ?
C22 C59 C60 C61 -175.9(3) . . . . ?
F60 C60 C61 F61 -3.4(4) . . . . ?
C59 C60 C61 F61 172.5(2) . . . . ?
F60 C60 C61 C62 -175.4(3) . . . . ?
C59 C60 C61 C62 0.5(4) . . . . ?
F61 C61 C62 F62 8.2(5) . . . . ?
C60 C61 C62 F62 177.6(3) . . . . ?
F61 C61 C62 C63 -169.7(3) . . . . ?
C60 C61 C62 C63 -0.3(4) . . . . ?
F62 C62 C63 F63 4.0(4) . . . . ?
C61 C62 C63 F63 -178.0(2) . . . . ?
F62 C62 C63 C64 -177.5(3) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C60 C59 C64 F64 174.4(3) . . . . ?
C22 C59 C64 F64 -10.2(4) . . . . ?
C60 C59 C64 C63 0.9(4) . . . . ?
C22 C59 C64 C63 176.3(3) . . . . ?
F63 C63 C64 F64 3.5(4) . . . . ?
C62 C63 C64 F64 -174.9(3) . . . . ?
F63 C63 C64 C59 177.6(3) . . . . ?
C62 C63 C64 C59 -0.8(5) . . . . ?
C33 C32 C65 C70 -90.2(3) . . . . ?
C31 C32 C65 C70 102.8(3) . . . . ?
C33 C32 C65 C66 86.2(3) . . . . ?
C31 C32 C65 C66 -80.9(3) . . . . ?
C70 C65 C66 F66 177.3(3) . . . . ?
C32 C65 C66 F66 0.9(4) . . . . ?
C70 C65 C66 C67 0.9(4) . . . . ?
C32 C65 C66 C67 -175.5(2) . . . . ?
F66 C66 C67 F67 1.2(4) . . . . ?
C65 C66 C67 F67 177.8(2) . . . . ?
F66 C66 C67 C68 -176.3(3) . . . . ?
C65 C66 C67 C68 0.3(4) . . . . ?
F67 C67 C68 F68 6.3(4) . . . . ?
C66 C67 C68 F68 -176.1(3) . . . . ?
F67 C67 C68 C69 -179.5(2) . . . . ?
C66 C67 C68 C69 -1.9(4) . . . . ?
F68 C68 C69 F69 -2.6(4) . . . . ?
C67 C68 C69 F69 -177.3(3) . . . . ?
F68 C68 C69 C70 177.2(2) . . . . ?
C67 C68 C69 C70 2.4(4) . . . . ?
C66 C65 C70 F70 177.6(2) . . . . ?
C32 C65 C70 F70 -6.0(4) . . . . ?
C66 C65 C70 C69 -0.4(4) . . . . ?
C32 C65 C70 C69 176.0(2) . . . . ?
F69 C69 C70 F70 0.5(4) . . . . ?
C68 C69 C70 F70 -179.2(3) . . . . ?
F69 C69 C70 C65 178.5(3) . . . . ?
C68 C69 C70 C65 -1.3(4) . . . . ?
C36 C37 C71 C72 71.7(4) . . . . ?
C38 C37 C71 C72 -94.1(4) . . . . ?
C36 C37 C71 C76 -106.1(3) . . . . ?
C38 C37 C71 C76 88.0(3) . . . . ?
C76 C71 C72 F72 167.0(2) . . . . ?
C37 C71 C72 F72 -10.8(4) . . . . ?
C76 C71 C72 C73 1.0(4) . . . . ?
C37 C71 C72 C73 -176.8(3) . . . . ?
F72 C72 C73 F73 12.2(4) . . . . ?
C71 C72 C73 F73 179.0(2) . . . . ?
F72 C72 C73 C74 -168.7(2) . . . . ?
C71 C72 C73 C74 -2.0(4) . . . . ?
F73 C73 C74 F74 -1.8(5) . . . . ?
C72 C73 C74 F74 179.3(2) . . . . ?
F73 C73 C74 C75 -178.5(3) . . . . ?
C72 C73 C74 C75 2.5(4) . . . . ?
F74 C74 C75 F75 7.0(4) . . . . ?
C73 C74 C75 F75 -176.3(3) . . . . ?
F74 C74 C75 C76 -178.9(2) . . . . ?
C73 C74 C75 C76 -2.2(4) . . . . ?
F75 C75 C76 F76 -4.2(4) . . . . ?
C74 C75 C76 F76 -178.3(2) . . . . ?
F75 C75 C76 C71 175.3(2) . . . . ?
C74 C75 C76 C71 1.2(4) . . . . ?
C72 C71 C76 F76 178.9(2) . . . . ?
C37 C71 C76 F76 -3.2(4) . . . . ?
C72 C71 C76 C75 -0.6(4) . . . . ?
C37 C71 C76 C75 177.3(3) . . . . ?
C43 C42 C77 C78 -100.6(2) . . . . ?
C41 C42 C77 C78 89.7(2) . . . . ?
C43 C42 C77 C82 78.2(2) . . . . ?
C41 C42 C77 C82 -91.6(2) . . . . ?
C82 C77 C78 F78 178.78(19) . . . . ?
C42 C77 C78 F78 -2.5(2) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C42 C77 C78 C79 178.72(18) . . . . ?
F78 C78 C79 F79 2.11(18) . . . . ?
C77 C78 C79 F79 -179.08(18) . . . . ?
F78 C78 C79 C80 -178.81(18) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
F79 C79 C80 F80 1.91(19) . . . . ?
C78 C79 C80 F80 -177.17(18) . . . . ?
F79 C79 C80 C81 179.08(18) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
F80 C80 C81 F81 -3.3(2) . . . . ?
C79 C80 C81 F81 179.5(2) . . . . ?
F80 C80 C81 C82 177.16(18) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
F81 C81 C82 F82 -3.93(19) . . . . ?
C80 C81 C82 F82 175.63(18) . . . . ?
F81 C81 C82 C77 -179.56(19) . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C78 C77 C82 F82 -175.64(18) . . . . ?
C42 C77 C82 F82 5.6(2) . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C42 C77 C82 C81 -178.72(18) . . . . ?
C88 C83 C84 C85 -1.0(4) . . . . ?
C89 C83 C84 C85 -177.0(2) . . . . ?
C83 C84 C85 C86 1.0(4) . . . . ?
C84 C85 C86 C87 -0.7(4) . . . . ?
C85 C86 C87 C88 0.3(4) . . . . ?
C86 C87 C88 C83 -0.2(4) . . . . ?
C84 C83 C88 C87 0.5(4) . . . . ?
C89 C83 C88 C87 176.2(2) . . . . ?
C7 C8 N1 C11 179.8(2) . . . . ?
C9 C8 N1 C11 -0.1(3) . . . . ?
C7 C8 N1 Co1 -2.0(4) . . . . ?
C9 C8 N1 Co1 178.10(15) . . . . ?
C12 C11 N1 C8 -174.3(2) . . . . ?
C10 C11 N1 C8 2.1(3) . . . . ?
C12 C11 N1 Co1 7.4(3) . . . . ?
C10 C11 N1 Co1 -176.17(15) . . . . ?
C14 C13 N2 C16 0.1(3) . . . . ?
C12 C13 N2 C16 -179.6(2) . . . . ?
C14 C13 N2 Co1 -176.05(17) . . . . ?
C12 C13 N2 Co1 4.2(3) . . . . ?
C15 C16 N2 C13 -0.4(3) . . . . ?
C17 C16 N2 C13 175.1(2) . . . . ?
C15 C16 N2 Co1 175.65(16) . . . . ?
C17 C16 N2 Co1 -8.8(3) . . . . ?
C22 C21 N3 C18 -173.4(3) . . . . ?
C20 C21 N3 C18 -1.1(3) . . . . ?
C22 C21 N3 Co1 8.7(4) . . . . ?
C20 C21 N3 Co1 -178.98(16) . . . . ?
C17 C18 N3 C21 -175.1(2) . . . . ?
C19 C18 N3 C21 -2.2(3) . . . . ?
C17 C18 N3 Co1 2.8(4) . . . . ?
C19 C18 N3 Co1 175.63(16) . . . . ?
C24 C23 N4 C26 -0.9(3) . . . . ?
C22 C23 N4 C26 173.1(2) . . . . ?
C24 C23 N4 Co1 -174.73(17) . . . . ?
C22 C23 N4 Co1 -0.8(4) . . . . ?
C7 C26 N4 C23 176.8(2) . . . . ?
C25 C26 N4 C23 -0.3(3) . . . . ?
C7 C26 N4 Co1 -9.4(3) . . . . ?
C25 C26 N4 Co1 173.51(16) . . . . ?
C29 C28 N5 C31 -0.8(2) . . . . ?
C27 C28 N5 C31 -179.3(2) . . . . ?
C29 C28 N5 Co2 179.36(17) . . . . ?
C27 C28 N5 Co2 0.9(3) . . . . ?
C30 C31 N5 C28 3.8(2) . . . . ?
C32 C31 N5 C28 -175.8(2) . . . . ?
C30 C31 N5 Co2 -176.44(17) . . . . ?
C32 C31 N5 Co2 4.0(3) . . . . ?
C32 C33 N6 C36 -175.9(2) . . . . ?
C34 C33 N6 C36 2.5(3) . . . . ?
C32 C33 N6 Co2 1.5(3) . . . . ?
C34 C33 N6 Co2 179.96(17) . . . . ?
C37 C36 N6 C33 176.2(3) . . . . ?
C35 C36 N6 C33 -3.9(3) . . . . ?
C37 C36 N6 Co2 -1.3(4) . . . . ?
C35 C36 N6 Co2 178.67(18) . . . . ?
C42 C41 N7 C38 -177.8(2) . . . . ?
C40 C41 N7 C38 3.6(3) . . . . ?
C42 C41 N7 Co2 6.2(3) . . . . ?
C40 C41 N7 Co2 -172.37(17) . . . . ?
C39 C38 N7 C41 -5.2(3) . . . . ?
C37 C38 N7 C41 -174.2(2) . . . . ?
C39 C38 N7 Co2 170.6(2) . . . . ?
C37 C38 N7 Co2 1.6(4) . . . . ?
C42 C43 N8 C46 -178.3(2) . . . . ?
C44 C43 N8 C46 -4.7(3) . . . . ?
C42 C43 N8 Co2 7.6(4) . . . . ?
C44 C43 N8 Co2 -178.72(16) . . . . ?
C27 C46 N8 C43 179.2(3) . . . . ?
C45 C46 N8 C43 0.1(3) . . . . ?
C27 C46 N8 Co2 -6.6(4) . . . . ?
C45 C46 N8 Co2 174.27(16) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_lyj_bisNi_0m
_database_code_depnum_ccdc_archive 'CCDC 1956353'
loop_
_audit_author_name
_audit_author_address
Zhou
;ShaanXi Normal University 
China
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H48 Cl3 F27 N8 Ni2'
_chemical_formula_weight         2014.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9706(19)
_cell_length_b                   15.430(2)
_cell_length_c                   19.502(2)
_cell_angle_alpha                76.905(4)
_cell_angle_beta                 68.784(4)
_cell_angle_gamma                84.109(5)
_cell_volume                     4089.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    72715
_cell_measurement_theta_min      2.286
_cell_measurement_theta_max      26.349

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.676
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4986
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69320
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16774
_reflns_number_gt                11441
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0255P)²+19.3605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16774
_refine_ls_number_parameters     1248
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.4018(3) 0.1369(3) 0.3544(3) 0.0153(10) Uani 1 1 d . . . . .
C2 C 0.3215(4) 0.1657(3) 0.4114(3) 0.0199(11) Uani 1 1 d . . . . .
H2 H 0.257048 0.171428 0.412942 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3539(3) 0.1831(3) 0.4627(3) 0.0192(11) Uani 1 1 d . . . . .
H3 H 0.317228 0.206304 0.505927 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4542(3) 0.1603(3) 0.4398(3) 0.0150(10) Uani 1 1 d . . . . .
C5 C 0.5090(3) 0.1568(3) 0.4843(2) 0.0135(10) Uani 1 1 d . . . . .
C6 C 0.5983(3) 0.1149(3) 0.4687(2) 0.0138(10) Uani 1 1 d . . . . .
C7 C 0.6485(3) 0.0900(3) 0.5214(3) 0.0185(11) Uani 1 1 d . . . . .
H7 H 0.629635 0.104485 0.569518 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7268(4) 0.0424(3) 0.4894(3) 0.0191(11) Uani 1 1 d . . . . .
H8 H 0.772673 0.015341 0.511372 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7285(3) 0.0400(3) 0.4155(3) 0.0154(10) Uani 1 1 d . . . . .
C10 C 0.8037(3) 0.0061(3) 0.3622(3) 0.0144(10) Uani 1 1 d . . . . .
C11 C 0.8102(3) 0.0190(3) 0.2877(3) 0.0157(10) Uani 1 1 d . . . . .
C12 C 0.8955(4) 0.0020(4) 0.2280(3) 0.0247(12) Uani 1 1 d . . . . .
H12 H 0.953306 -0.025153 0.232968 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8783(4) 0.0317(4) 0.1635(3) 0.0240(12) Uani 1 1 d . . . . .
H13 H 0.922138 0.030957 0.114192 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7813(3) 0.0645(3) 0.1832(3) 0.0166(10) Uani 1 1 d . . . . .
C15 C 0.7329(3) 0.0930(3) 0.1331(2) 0.0161(10) Uani 1 1 d . . . . .
C16 C 0.6346(3) 0.1083(3) 0.1558(3) 0.0158(10) Uani 1 1 d . . . . .
C17 C 0.5798(4) 0.1231(3) 0.1072(3) 0.0200(11) Uani 1 1 d . . . . .
H17 H 0.604363 0.131204 0.053938 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4867(4) 0.1234(3) 0.1512(3) 0.0197(11) Uani 1 1 d . . . . .
H18 H 0.433161 0.128875 0.135257 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4839(3) 0.1139(3) 0.2272(3) 0.0169(10) Uani 1 1 d . . . . .
C20 C 0.4004(3) 0.1226(3) 0.2871(3) 0.0177(11) Uani 1 1 d . . . . .
C21 C 0.6226(3) 0.3529(3) 0.4762(3) 0.0135(10) Uani 1 1 d . . . . .
C22 C 0.5249(3) 0.3447(3) 0.4927(2) 0.0119(9) Uani 1 1 d . . . . .
C23 C 0.4751(3) 0.4007(3) 0.4522(2) 0.0120(9) Uani 1 1 d . . . . .
C24 C 0.3721(3) 0.4072(3) 0.4770(3) 0.0175(10) Uani 1 1 d . . . . .
H24 H 0.328100 0.372846 0.520660 0.021 Uiso 1 1 calc R U . . .
C25 C 0.3510(3) 0.4717(3) 0.4256(3) 0.0183(11) Uani 1 1 d . . . . .
H25 H 0.288542 0.493022 0.427228 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4393(3) 0.5025(3) 0.3681(3) 0.0122(9) Uani 1 1 d . . . . .
C27 C 0.4455(3) 0.5596(3) 0.3014(3) 0.0140(10) Uani 1 1 d . . . . .
C28 C 0.5317(3) 0.5820(3) 0.2433(3) 0.0152(10) Uani 1 1 d . . . . .
C29 C 0.5392(4) 0.6340(4) 0.1709(3) 0.0226(12) Uani 1 1 d . . . . .
H29 H 0.487505 0.658270 0.154771 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6331(4) 0.6424(4) 0.1298(3) 0.0235(12) Uani 1 1 d . . . . .
H30 H 0.660349 0.672979 0.079142 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6841(3) 0.5961(3) 0.1775(3) 0.0135(10) Uani 1 1 d . . . . .
C32 C 0.7824(3) 0.5954(3) 0.1576(3) 0.0198(11) Uani 1 1 d . . . . .
C33 C 0.8300(3) 0.5557(3) 0.2062(3) 0.0184(11) Uani 1 1 d . . . . .
C34 C 0.9317(3) 0.5586(4) 0.1874(3) 0.0280(13) Uani 1 1 d . . . . .
H34 H 0.976795 0.585116 0.140368 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9510(4) 0.5168(4) 0.2488(3) 0.0258(12) Uani 1 1 d . . . . .
H35 H 1.012438 0.508131 0.253553 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8611(3) 0.4875(3) 0.3061(3) 0.0175(10) Uani 1 1 d . . . . .
C37 C 0.8537(3) 0.4383(3) 0.3761(3) 0.0150(10) Uani 1 1 d . . . . .
C38 C 0.7690(3) 0.4004(3) 0.4271(3) 0.0136(10) Uani 1 1 d . . . . .
C39 C 0.7615(3) 0.3400(3) 0.4964(3) 0.0180(11) Uani 1 1 d . . . . .
H39 H 0.810396 0.324476 0.517595 0.022 Uiso 1 1 calc R U . . .
C40 C 0.6727(3) 0.3099(3) 0.5253(3) 0.0193(11) Uani 1 1 d . . . . .
H40 H 0.646949 0.267327 0.570625 0.023 Uiso 1 1 calc R U . . .
C41 C 0.4644(3) 0.1891(3) 0.5564(2) 0.0102(9) Uani 1 1 d . . . . .
C42 C 0.4709(3) 0.2775(3) 0.5607(2) 0.0108(9) Uani 1 1 d . . . . .
C43 C 0.4258(3) 0.3040(3) 0.6291(3) 0.0188(11) Uani 1 1 d . . . . .
H43 H 0.430754 0.363847 0.632096 0.023 Uiso 1 1 calc R U . . .
C44 C 0.3740(4) 0.2448(3) 0.6925(3) 0.0193(11) Uani 1 1 d . . . . .
H44 H 0.343200 0.264197 0.738526 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3667(4) 0.1572(3) 0.6891(3) 0.0206(11) Uani 1 1 d . . . . .
H45 H 0.331326 0.116025 0.732622 0.025 Uiso 1 1 calc R U . . .
C46 C 0.4121(4) 0.1305(3) 0.6210(3) 0.0198(11) Uani 1 1 d . . . . .
H46 H 0.407143 0.070456 0.618473 0.024 Uiso 1 1 calc R U . . .
C47 C 0.8855(3) -0.0410(3) 0.3829(3) 0.0173(10) Uani 1 1 d . . . . .
C48 C 0.9501(4) 0.0023(4) 0.3989(3) 0.0210(11) Uani 1 1 d . . . . .
C49 C 1.0273(4) -0.0403(4) 0.4157(3) 0.0263(13) Uani 1 1 d . . . . .
C50 C 1.0426(4) -0.1294(4) 0.4169(3) 0.0297(14) Uani 1 1 d D U . . .
C51 C 0.9820(4) -0.1749(4) 0.4004(3) 0.0331(14) Uani 1 1 d . . . . .
C52 C 0.9049(4) -0.1319(4) 0.3842(3) 0.0245(12) Uani 1 1 d . . . . .
C53 C 0.7877(3) 0.0993(3) 0.0511(3) 0.0194(11) Uani 1 1 d . . . . .
C54 C 0.7843(4) 0.0343(4) 0.0137(3) 0.0277(13) Uani 1 1 d . . . . .
C55 C 0.8311(4) 0.0428(4) -0.0634(3) 0.0325(14) Uani 1 1 d . . . . .
C56 C 0.8833(4) 0.1164(5) -0.1039(3) 0.0352(15) Uani 1 1 d D U . . .
C57 C 0.8892(4) 0.1818(4) -0.0684(3) 0.0369(15) Uani 1 1 d . . . . .
C58 C 0.8416(4) 0.1729(4) 0.0081(3) 0.0269(12) Uani 1 1 d . . . . .
C59 C 0.3076(3) 0.1257(3) 0.2744(3) 0.0181(11) Uani 1 1 d . . . . .
C60 C 0.2701(4) 0.0485(4) 0.2713(3) 0.0216(11) Uani 1 1 d . . . . .
C61 C 0.1888(4) 0.0492(4) 0.2541(3) 0.0266(13) Uani 1 1 d . . . . .
C62 C 0.1403(4) 0.1279(4) 0.2416(3) 0.0307(14) Uani 1 1 d D . . . .
C63 C 0.1736(4) 0.2062(4) 0.2454(3) 0.0290(13) Uani 1 1 d . . . . .
C64 C 0.2560(4) 0.2033(4) 0.2620(3) 0.0245(12) Uani 1 1 d . . . . .
C65 C 0.9439(3) 0.4174(3) 0.3937(3) 0.0172(10) Uani 1 1 d . . . . .
C66 C 0.9842(4) 0.3329(4) 0.3985(3) 0.0233(12) Uani 1 1 d . . . . .
C67 C 1.0672(4) 0.3126(4) 0.4151(3) 0.0275(13) Uani 1 1 d . . . . .
C68 C 1.1136(4) 0.3774(5) 0.4262(3) 0.0321(14) Uani 1 1 d D . . . .
C69 C 0.8406(3) 0.6442(4) 0.0813(3) 0.0254(13) Uani 1 1 d . . . . .
C70 C 0.8587(4) 0.7332(4) 0.0689(3) 0.0330(14) Uani 1 1 d . . . . .
C71 C 0.9140(4) 0.7793(4) -0.0017(4) 0.0407(16) Uani 1 1 d . . . . .
C72 C 0.9497(4) 0.7366(5) -0.0606(3) 0.0464(18) Uani 1 1 d D U . . .
C73 C 0.9332(5) 0.6489(6) -0.0498(3) 0.0467(18) Uani 1 1 d . . . . .
C74 C 0.8797(4) 0.6022(5) 0.0216(3) 0.0344(14) Uani 1 1 d . . . . .
C75 C 0.3542(3) 0.5910(3) 0.2863(3) 0.0183(11) Uani 1 1 d . . . . .
C76 C 0.3180(4) 0.6772(4) 0.2854(3) 0.0228(12) Uani 1 1 d . . . . .
C77 C 0.2345(4) 0.7030(4) 0.2706(3) 0.0329(14) Uani 1 1 d . . . . .
C78 C 0.1851(4) 0.6442(5) 0.2558(3) 0.0375(16) Uani 1 1 d D . . . .
C79 C 0.2199(4) 0.5587(4) 0.2557(3) 0.0333(14) Uani 1 1 d . . . . .
C80 C 0.3022(3) 0.5324(4) 0.2709(3) 0.0230(12) Uani 1 1 d . . . . .
C81 C 0.9916(4) 0.4819(4) 0.4055(3) 0.0214(11) Uani 1 1 d . . . . .
C82 C 1.0755(4) 0.4623(4) 0.4213(3) 0.0271(13) Uani 1 1 d . . . . .
C1S C 0.5455(6) 0.3596(6) 0.1923(6) 0.085(3) Uani 1 1 d . . . . .
H1S1 H 0.520243 0.299768 0.215617 0.127 Uiso 1 1 calc R U . . .
H1S2 H 0.526108 0.383526 0.148597 0.127 Uiso 1 1 calc R U . . .
H1S3 H 0.520055 0.398488 0.228741 0.127 Uiso 1 1 calc R U . . .
C2S C 0.6539(5) 0.3552(5) 0.1673(4) 0.056(2) Uani 1 1 d . . . . .
H2S1 H 0.679108 0.321219 0.126606 0.067 Uiso 1 1 calc R U . . .
H2S2 H 0.678381 0.416397 0.146345 0.067 Uiso 1 1 calc R U . . .
C3S C 0.6915(5) 0.3129(4) 0.2290(4) 0.0424(16) Uani 1 1 d . . . . .
H3S1 H 0.669061 0.250909 0.248393 0.051 Uiso 1 1 calc R U . . .
H3S2 H 0.663460 0.345229 0.270726 0.051 Uiso 1 1 calc R U . . .
C4S C 0.7992(5) 0.3114(5) 0.2064(4) 0.0504(18) Uani 1 1 d . . . . .
H4S1 H 0.827865 0.279247 0.164658 0.061 Uiso 1 1 calc R U . . .
H4S2 H 0.822155 0.373208 0.187957 0.061 Uiso 1 1 calc R U . . .
C5S C 0.8323(5) 0.2678(4) 0.2696(4) 0.0435(17) Uani 1 1 d . . . . .
H5S1 H 0.798880 0.295212 0.313059 0.065 Uiso 1 1 calc R U . . .
H5S2 H 0.901493 0.275158 0.254172 0.065 Uiso 1 1 calc R U . . .
H5S3 H 0.818238 0.204216 0.283143 0.065 Uiso 1 1 calc R U . . .
C6S C 0.5009(5) 0.9152(4) 0.0928(3) 0.0374(15) Uani 1 1 d . . . . .
H6S H 0.526019 0.976756 0.070874 0.045 Uiso 1 1 calc R U . . .
C7S C 0.6504(6) 0.4921(7) 0.9387(5) 0.079(3) Uani 1 1 d . . . . .
H7S1 H 0.634530 0.501085 0.892417 0.095 Uiso 1 1 calc R U . . .
H7S2 H 0.589494 0.487163 0.982074 0.095 Uiso 1 1 calc R U . . .
C8S C 0.6553(6) 0.3244(6) 0.9466(5) 0.081(3) Uani 1 1 d . . . . .
H8S1 H 0.597970 0.314941 0.992093 0.122 Uiso 1 1 calc R U . . .
H8S2 H 0.696408 0.270713 0.945861 0.122 Uiso 1 1 calc R U . . .
H8S3 H 0.636207 0.337242 0.902185 0.122 Uiso 1 1 calc R U . . .
C9S C 0.7107(7) 0.4037(7) 0.9461(5) 0.082(3) Uani 1 1 d . . . . .
H9S1 H 0.772386 0.408837 0.903431 0.098 Uiso 1 1 calc R U . . .
H9S2 H 0.724761 0.393273 0.993158 0.098 Uiso 1 1 calc R U . . .
C10S C 0.7039(7) 0.5714(7) 0.9356(5) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.721095 0.561614 0.981321 0.103 Uiso 1 1 calc R U . . .
H10B H 0.764165 0.576917 0.891574 0.103 Uiso 1 1 calc R U . . .
C11S C 0.6458(8) 0.6567(7) 0.9302(5) 0.097(3) Uani 1 1 d . . . . .
H11A H 0.627783 0.666229 0.885411 0.146 Uiso 1 1 calc R U . . .
H11B H 0.683960 0.706594 0.926549 0.146 Uiso 1 1 calc R U . . .
H11C H 0.587760 0.652814 0.975047 0.146 Uiso 1 1 calc R U . . .
Cl1S Cl 0.37851(16) 0.9208(2) 0.11017(14) 0.0916(9) Uani 1 1 d . . . . .
Cl2S Cl 0.52702(12) 0.87592(11) 0.17500(8) 0.0433(4) Uani 1 1 d . . . . .
Cl3S Cl 0.55798(16) 0.84887(14) 0.02601(10) 0.0631(6) Uani 1 1 d . . . . .
F1 F 0.3331(2) 0.4476(2) 0.27113(19) 0.0340(8) Uani 1 1 d . . . . .
F2 F 0.1739(2) 0.4988(3) 0.2409(2) 0.0443(9) Uani 1 1 d D . . . .
F4 F 0.2020(3) 0.7876(3) 0.2709(2) 0.0564(11) Uani 1 1 d D . . . .
F5 F 0.3650(2) 0.7371(2) 0.29868(18) 0.0340(8) Uani 1 1 d . . . . .
F6 F 0.8244(3) 0.7768(2) 0.1256(2) 0.0493(10) Uani 1 1 d . . . . .
F7 F 0.9331(3) 0.8654(3) -0.0096(2) 0.0680(14) Uani 1 1 d D . . . .
F9 F 0.9687(3) 0.6050(4) -0.1064(2) 0.0810(16) Uani 1 1 d D . . . .
F10 F 0.8671(3) 0.5149(3) 0.0305(2) 0.0552(11) Uani 1 1 d . . . . .
F11 F 0.9559(2) 0.5655(2) 0.40242(18) 0.0305(7) Uani 1 1 d . . . . .
F12 F 1.1185(2) 0.5272(2) 0.43266(18) 0.0385(9) Uani 1 1 d D . . . .
F14 F 1.1022(2) 0.2282(2) 0.4192(2) 0.0442(9) Uani 1 1 d D . . . .
F15 F 0.9435(2) 0.2669(2) 0.38691(19) 0.0328(8) Uani 1 1 d . . . . .
F16 F 0.9393(2) 0.0904(2) 0.39640(18) 0.0298(7) Uani 1 1 d . . . . .
F17 F 1.0876(2) 0.0052(3) 0.43011(18) 0.0416(9) Uani 1 1 d D . . . .
F19 F 0.9960(3) -0.2629(2) 0.4015(2) 0.0569(11) Uani 1 1 d D . . . .
F20 F 0.8450(2) -0.1786(2) 0.36954(19) 0.0371(8) Uani 1 1 d . . . . .
F21 F 0.7335(3) -0.0383(2) 0.05185(19) 0.0446(9) Uani 1 1 d . . . . .
F22 F 0.8246(3) -0.0220(3) -0.0967(2) 0.0557(11) Uani 1 1 d D . . . .
F24 F 0.9398(3) 0.2549(3) -0.1079(2) 0.0664(13) Uani 1 1 d D . . . .
F25 F 0.8491(3) 0.2385(2) 0.04020(19) 0.0456(10) Uani 1 1 d . . . . .
F26 F 0.3152(2) -0.0302(2) 0.28478(19) 0.0341(8) Uani 1 1 d . . . . .
F27 F 0.1555(2) -0.0268(2) 0.25117(18) 0.0396(9) Uani 1 1 d D . . . .
F29 F 0.1259(3) 0.2831(3) 0.2344(2) 0.0513(10) Uani 1 1 d D . . . .
F30 F 0.2874(2) 0.2806(2) 0.2649(2) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.4837(3) 0.1323(3) 0.3722(2) 0.0135(8) Uani 1 1 d . . . . .
N2 N 0.6485(3) 0.0835(3) 0.4037(2) 0.0136(8) Uani 1 1 d . . . . .
N3 N 0.7399(3) 0.0578(3) 0.2602(2) 0.0126(8) Uani 1 1 d . . . . .
N4 N 0.5750(3) 0.1050(3) 0.2296(2) 0.0137(8) Uani 1 1 d . . . . .
N5 N 0.6830(3) 0.4098(2) 0.4152(2) 0.0122(8) Uani 1 1 d . . . . .
N6 N 0.5165(3) 0.4609(2) 0.3862(2) 0.0097(8) Uani 1 1 d . . . . .
N7 N 0.6208(3) 0.5577(2) 0.2476(2) 0.0111(8) Uani 1 1 d . . . . .
N8 N 0.7864(3) 0.5111(3) 0.2793(2) 0.0134(8) Uani 1 1 d . . . . .
H72 H 0.993(6) 0.767(2) -0.107(2) 0.016 Uiso 0.655(5) 1 d D U P A 1
H78 H 0.129(5) 0.662(2) 0.244(7) 0.016 Uiso 0.655(5) 1 d D U P A 1
H68 H 1.171(2) 0.3634(11) 0.437(3) 0.016 Uiso 0.655(5) 1 d D U P A 1
F18 F 1.1177(4) -0.1718(4) 0.4324(3) 0.058(2) Uani 0.655(5) 1 d D . P A 1
F23 F 0.9270(4) 0.1324(4) -0.1789(2) 0.0406(16) Uani 0.655(5) 1 d D . P A 1
F28 F 0.0603(4) 0.1263(4) 0.2263(4) 0.0449(16) Uani 0.655(5) 1 d D . P A 1
F8 F 0.9993(10) 0.7876(8) -0.1265(5) 0.058(3) Uani 0.345(5) 1 d D U P A 2
F3 F 0.1062(8) 0.6741(8) 0.2391(9) 0.051(3) Uani 0.345(5) 1 d D U P A 2
F13 F 1.1882(6) 0.3483(6) 0.4482(6) 0.033(3) Uani 0.345(5) 1 d D U P A 2
H50 H 1.0959(19) -0.1596(10) 0.428(2) 0.039 Uiso 0.345(5) 1 d D U P A 2
H56 H 0.924(12) 0.118(7) -0.154(4) 0.039 Uiso 0.345(5) 1 d D U P A 2
H62 H 0.084(11) 0.130(3) 0.230(15) 0.039 Uiso 0.345(5) 1 d D U P A 2
Ni1 Ni 0.61195(4) 0.09526(4) 0.31622(3) 0.01123(14) Uani 1 1 d . . . . .
Ni2 Ni 0.65194(4) 0.48450(4) 0.33180(3) 0.00984(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.381(6) . ?
C1 C20 1.388(7) . ?
C1 C2 1.423(7) . ?
C2 C3 1.345(7) . ?
C3 C4 1.433(6) . ?
C4 C5 1.383(7) . ?
C4 N1 1.385(6) . ?
C5 C6 1.384(6) . ?
C5 C41 1.497(6) . ?
C6 N2 1.385(6) . ?
C6 C7 1.445(7) . ?
C7 C8 1.344(7) . ?
C8 C9 1.440(6) . ?
C9 C10 1.377(7) . ?
C9 N2 1.379(6) . ?
C10 C11 1.390(6) . ?
C10 C47 1.495(7) . ?
C11 N3 1.374(6) . ?
C11 C12 1.431(7) . ?
C12 C13 1.344(7) . ?
C13 C14 1.430(7) . ?
C14 N3 1.385(6) . ?
C14 C15 1.388(7) . ?
C15 C16 1.386(7) . ?
C15 C53 1.496(6) . ?
C16 N4 1.385(6) . ?
C16 C17 1.432(7) . ?
C17 C18 1.346(7) . ?
C18 C19 1.440(6) . ?
C19 N4 1.373(6) . ?
C19 C20 1.387(7) . ?
C20 C59 1.491(7) . ?
C21 N5 1.384(6) . ?
C21 C22 1.391(6) . ?
C21 C40 1.431(7) . ?
C22 C23 1.382(6) . ?
C22 C42 1.504(6) . ?
C23 N6 1.379(5) . ?
C23 C24 1.439(6) . ?
C24 C25 1.344(7) . ?
C25 C26 1.431(6) . ?
C26 C27 1.375(6) . ?
C26 N6 1.383(6) . ?
C27 C28 1.387(6) . ?
C27 C75 1.510(6) . ?
C28 N7 1.375(6) . ?
C28 C29 1.428(6) . ?
C29 C30 1.345(7) . ?
C30 C31 1.435(7) . ?
C31 C32 1.379(6) . ?
C31 N7 1.389(6) . ?
C32 C33 1.385(7) . ?
C32 C69 1.493(7) . ?
C33 N8 1.381(6) . ?
C33 C34 1.434(7) . ?
C34 C35 1.340(7) . ?
C35 C36 1.440(6) . ?
C36 C37 1.374(7) . ?
C36 N8 1.381(6) . ?
C37 C38 1.383(6) . ?
C37 C65 1.497(7) . ?
C38 N5 1.377(6) . ?
C38 C39 1.432(6) . ?
C39 C40 1.330(7) . ?
C41 C46 1.391(6) . ?
C41 C42 1.400(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.380(7) . ?
C44 C45 1.386(7) . ?
C45 C46 1.391(7) . ?
C47 C48 1.387(7) . ?
C47 C52 1.399(7) . ?
C48 F16 1.345(6) . ?
C48 C49 1.378(7) . ?
C49 F17 1.338(6) . ?
C49 C50 1.367(8) . ?
C50 F18 1.337(6) . ?
C50 C51 1.364(9) . ?
C51 F19 1.349(7) . ?
C51 C52 1.373(8) . ?
C52 F20 1.347(6) . ?
C53 C54 1.381(7) . ?
C53 C58 1.382(7) . ?
C54 F21 1.332(7) . ?
C54 C55 1.391(7) . ?
C55 F22 1.338(7) . ?
C55 C56 1.362(9) . ?
C56 F23 1.344(6) . ?
C56 C57 1.373(9) . ?
C57 F24 1.341(7) . ?
C57 C58 1.381(8) . ?
C58 F25 1.339(6) . ?
C59 C64 1.381(7) . ?
C59 C60 1.389(7) . ?
C60 F26 1.348(6) . ?
C60 C61 1.372(7) . ?
C61 F27 1.341(6) . ?
C61 C62 1.369(8) . ?
C62 F28 1.339(6) . ?
C62 C63 1.381(8) . ?
C63 F29 1.336(7) . ?
C63 C64 1.377(7) . ?
C64 F30 1.345(6) . ?
C65 C66 1.377(7) . ?
C65 C81 1.387(7) . ?
C66 F15 1.337(6) . ?
C66 C67 1.384(7) . ?
C67 F14 1.348(6) . ?
C67 C68 1.370(9) . ?
C68 F13 1.338(7) . ?
C68 C82 1.371(9) . ?
C69 C74 1.374(8) . ?
C69 C70 1.377(8) . ?
C70 F6 1.338(7) . ?
C70 C71 1.393(8) . ?
C71 F7 1.351(8) . ?
C71 C72 1.365(10) . ?
C72 F8 1.338(8) . ?
C72 C73 1.356(10) . ?
C73 F9 1.341(8) . ?
C73 C74 1.399(8) . ?
C74 F10 1.342(7) . ?
C75 C76 1.382(7) . ?
C75 C80 1.397(7) . ?
C76 F5 1.339(6) . ?
C76 C77 1.382(8) . ?
C77 F4 1.346(7) . ?
C77 C78 1.366(9) . ?
C78 F3 1.345(7) . ?
C78 C79 1.369(9) . ?
C79 F2 1.344(7) . ?
C79 C80 1.370(7) . ?
C80 F1 1.341(6) . ?
C81 F11 1.342(6) . ?
C81 C82 1.386(7) . ?
C82 F12 1.342(6) . ?
C1S C2S 1.514(10) . ?
C2S C3S 1.500(10) . ?
C3S C4S 1.510(9) . ?
C4S C5S 1.487(9) . ?
C6S Cl1S 1.735(7) . ?
C6S Cl2S 1.748(6) . ?
C6S Cl3S 1.759(7) . ?
C7S C10S 1.509(13) . ?
C7S C9S 1.565(13) . ?
C8S C9S 1.543(13) . ?
C10S C11S 1.507(13) . ?
N1 Ni1 1.936(4) . ?
N2 Ni1 1.939(4) . ?
N3 Ni1 1.934(4) . ?
N4 Ni1 1.931(4) . ?
N5 Ni2 1.944(4) . ?
N6 Ni2 1.947(4) . ?
N7 Ni2 1.947(4) . ?
N8 Ni2 1.939(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 124.1(4) . . ?
N1 C1 C2 110.7(4) . . ?
C20 C1 C2 124.9(4) . . ?
C3 C2 C1 107.2(4) . . ?
C2 C3 C4 107.2(4) . . ?
C5 C4 N1 125.7(4) . . ?
C5 C4 C3 123.8(4) . . ?
N1 C4 C3 110.0(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 C41 118.2(4) . . ?
C6 C5 C41 119.4(4) . . ?
C5 C6 N2 125.4(4) . . ?
C5 C6 C7 124.3(4) . . ?
N2 C6 C7 110.0(4) . . ?
C8 C7 C6 107.1(4) . . ?
C7 C8 C9 107.4(4) . . ?
C10 C9 N2 125.1(4) . . ?
C10 C9 C8 124.4(4) . . ?
N2 C9 C8 110.3(4) . . ?
C9 C10 C11 122.6(4) . . ?
C9 C10 C47 119.6(4) . . ?
C11 C10 C47 117.7(4) . . ?
N3 C11 C10 124.9(4) . . ?
N3 C11 C12 110.8(4) . . ?
C10 C11 C12 123.9(5) . . ?
C13 C12 C11 107.1(5) . . ?
C12 C13 C14 107.0(4) . . ?
N3 C14 C15 124.4(4) . . ?
N3 C14 C13 110.6(4) . . ?
C15 C14 C13 124.8(4) . . ?
C16 C15 C14 123.1(4) . . ?
C16 C15 C53 118.2(4) . . ?
C14 C15 C53 118.5(4) . . ?
N4 C16 C15 124.5(4) . . ?
N4 C16 C17 110.5(4) . . ?
C15 C16 C17 124.8(4) . . ?
C18 C17 C16 107.0(4) . . ?
C17 C18 C19 106.9(4) . . ?
N4 C19 C20 125.7(4) . . ?
N4 C19 C18 110.6(4) . . ?
C20 C19 C18 123.4(4) . . ?
C19 C20 C1 122.1(4) . . ?
C19 C20 C59 117.6(4) . . ?
C1 C20 C59 120.0(4) . . ?
N5 C21 C22 125.8(4) . . ?
N5 C21 C40 110.0(4) . . ?
C22 C21 C40 123.9(4) . . ?
C23 C22 C21 122.2(4) . . ?
C23 C22 C42 119.2(4) . . ?
C21 C22 C42 118.4(4) . . ?
N6 C23 C22 124.9(4) . . ?
N6 C23 C24 111.4(4) . . ?
C22 C23 C24 123.5(4) . . ?
C25 C24 C23 106.0(4) . . ?
C24 C25 C26 107.7(4) . . ?
C27 C26 N6 125.1(4) . . ?
C27 C26 C25 124.0(4) . . ?
N6 C26 C25 110.7(4) . . ?
C26 C27 C28 123.2(4) . . ?
C26 C27 C75 118.7(4) . . ?
C28 C27 C75 117.7(4) . . ?
N7 C28 C27 124.8(4) . . ?
N7 C28 C29 111.1(4) . . ?
C27 C28 C29 124.1(4) . . ?
C30 C29 C28 107.3(4) . . ?
C29 C30 C31 106.6(4) . . ?
C32 C31 N7 125.0(4) . . ?
C32 C31 C30 124.1(4) . . ?
N7 C31 C30 110.8(4) . . ?
C31 C32 C33 123.4(4) . . ?
C31 C32 C69 118.7(4) . . ?
C33 C32 C69 117.9(4) . . ?
N8 C33 C32 125.0(4) . . ?
N8 C33 C34 111.1(4) . . ?
C32 C33 C34 123.9(4) . . ?
C35 C34 C33 107.0(4) . . ?
C34 C35 C36 107.0(4) . . ?
C37 C36 N8 125.8(4) . . ?
C37 C36 C35 123.3(4) . . ?
N8 C36 C35 110.8(4) . . ?
C36 C37 C38 122.8(4) . . ?
C36 C37 C65 117.7(4) . . ?
C38 C37 C65 119.2(4) . . ?
N5 C38 C37 124.6(4) . . ?
N5 C38 C39 111.1(4) . . ?
C37 C38 C39 124.1(4) . . ?
C40 C39 C38 106.6(4) . . ?
C39 C40 C21 108.0(4) . . ?
C46 C41 C42 118.5(4) . . ?
C46 C41 C5 119.2(4) . . ?
C42 C41 C5 122.2(4) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 C22 119.2(4) . . ?
C41 C42 C22 121.3(4) . . ?
C44 C43 C42 121.0(5) . . ?
C43 C44 C45 120.2(4) . . ?
C44 C45 C46 118.8(4) . . ?
C41 C46 C45 121.9(5) . . ?
C48 C47 C52 115.1(5) . . ?
C48 C47 C10 122.8(5) . . ?
C52 C47 C10 122.0(5) . . ?
F16 C48 C49 117.5(5) . . ?
F16 C48 C47 119.4(4) . . ?
C49 C48 C47 123.1(5) . . ?
F17 C49 C50 120.1(5) . . ?
F17 C49 C48 120.4(5) . . ?
C50 C49 C48 119.6(5) . . ?
F18 C50 C51 119.9(6) . . ?
F18 C50 C49 120.4(6) . . ?
C51 C50 C49 119.7(5) . . ?
F19 C51 C50 120.4(5) . . ?
F19 C51 C52 119.3(6) . . ?
C50 C51 C52 120.3(5) . . ?
F20 C52 C51 119.2(5) . . ?
F20 C52 C47 118.5(5) . . ?
C51 C52 C47 122.3(5) . . ?
C54 C53 C58 116.5(5) . . ?
C54 C53 C15 122.3(5) . . ?
C58 C53 C15 121.2(5) . . ?
F21 C54 C53 119.5(4) . . ?
F21 C54 C55 118.5(5) . . ?
C53 C54 C55 122.0(5) . . ?
F22 C55 C56 120.9(5) . . ?
F22 C55 C54 119.4(6) . . ?
C56 C55 C54 119.8(5) . . ?
F23 C56 C55 124.0(6) . . ?
F23 C56 C57 116.2(6) . . ?
C55 C56 C57 119.7(5) . . ?
F24 C57 C56 120.2(5) . . ?
F24 C57 C58 119.9(6) . . ?
C56 C57 C58 119.8(6) . . ?
F25 C58 C57 117.7(5) . . ?
F25 C58 C53 120.1(5) . . ?
C57 C58 C53 122.1(5) . . ?
C64 C59 C60 115.8(5) . . ?
C64 C59 C20 123.5(5) . . ?
C60 C59 C20 120.5(5) . . ?
F26 C60 C61 118.2(5) . . ?
F26 C60 C59 119.2(4) . . ?
C61 C60 C59 122.5(5) . . ?
F27 C61 C62 119.9(5) . . ?
F27 C61 C60 120.5(5) . . ?
C62 C61 C60 119.6(5) . . ?
F28 C62 C61 118.3(6) . . ?
F28 C62 C63 121.5(6) . . ?
C61 C62 C63 120.2(5) . . ?
F29 C63 C64 120.7(5) . . ?
F29 C63 C62 120.6(5) . . ?
C64 C63 C62 118.7(5) . . ?
F30 C64 C63 117.6(5) . . ?
F30 C64 C59 119.2(5) . . ?
C63 C64 C59 123.1(5) . . ?
C66 C65 C81 116.5(5) . . ?
C66 C65 C37 121.5(5) . . ?
C81 C65 C37 122.0(5) . . ?
F15 C66 C65 120.4(5) . . ?
F15 C66 C67 117.5(5) . . ?
C65 C66 C67 122.1(5) . . ?
F14 C67 C68 120.8(5) . . ?
F14 C67 C66 118.8(5) . . ?
C68 C67 C66 120.5(5) . . ?
F13 C68 C67 114.9(7) . . ?
F13 C68 C82 126.1(7) . . ?
C67 C68 C82 118.7(5) . . ?
C74 C69 C70 117.7(5) . . ?
C74 C69 C32 121.6(5) . . ?
C70 C69 C32 120.6(5) . . ?
F6 C70 C69 120.1(5) . . ?
F6 C70 C71 118.7(6) . . ?
C69 C70 C71 121.2(6) . . ?
F7 C71 C72 121.5(5) . . ?
F7 C71 C70 118.5(6) . . ?
C72 C71 C70 120.0(6) . . ?
F8 C72 C73 124.9(9) . . ?
F8 C72 C71 115.2(9) . . ?
C73 C72 C71 119.9(5) . . ?
F9 C73 C72 121.2(6) . . ?
F9 C73 C74 118.8(7) . . ?
C72 C73 C74 120.0(6) . . ?
F10 C74 C69 120.6(5) . . ?
F10 C74 C73 118.2(6) . . ?
C69 C74 C73 121.2(6) . . ?
C76 C75 C80 116.3(5) . . ?
C76 C75 C27 123.5(5) . . ?
C80 C75 C27 120.2(5) . . ?
F5 C76 C75 119.3(5) . . ?
F5 C76 C77 119.2(5) . . ?
C75 C76 C77 121.5(5) . . ?
F4 C77 C78 120.0(5) . . ?
F4 C77 C76 119.0(6) . . ?
C78 C77 C76 121.0(6) . . ?
F3 C78 C77 118.3(8) . . ?
F3 C78 C79 123.0(8) . . ?
C77 C78 C79 118.6(5) . . ?
F2 C79 C78 120.6(5) . . ?
F2 C79 C80 118.8(6) . . ?
C78 C79 C80 120.6(6) . . ?
F1 C80 C79 118.6(5) . . ?
F1 C80 C75 119.4(4) . . ?
C79 C80 C75 122.0(5) . . ?
F11 C81 C82 118.5(5) . . ?
F11 C81 C65 119.7(4) . . ?
C82 C81 C65 121.8(5) . . ?
F12 C82 C68 120.3(5) . . ?
F12 C82 C81 119.3(5) . . ?
C68 C82 C81 120.4(5) . . ?
C3S C2S C1S 113.9(7) . . ?
C2S C3S C4S 114.9(6) . . ?
C5S C4S C3S 112.5(6) . . ?
Cl1S C6S Cl2S 112.1(4) . . ?
Cl1S C6S Cl3S 109.8(3) . . ?
Cl2S C6S Cl3S 111.1(3) . . ?
C10S C7S C9S 111.7(8) . . ?
C8S C9S C7S 110.4(8) . . ?
C11S C10S C7S 112.2(9) . . ?
C1 N1 C4 104.7(4) . . ?
C1 N1 Ni1 128.3(3) . . ?
C4 N1 Ni1 126.9(3) . . ?
C9 N2 C6 105.3(4) . . ?
C9 N2 Ni1 127.5(3) . . ?
C6 N2 Ni1 127.2(3) . . ?
C11 N3 C14 104.5(4) . . ?
C11 N3 Ni1 127.9(3) . . ?
C14 N3 Ni1 127.6(3) . . ?
C19 N4 C16 104.8(4) . . ?
C19 N4 Ni1 127.5(3) . . ?
C16 N4 Ni1 127.6(3) . . ?
C38 N5 C21 104.3(4) . . ?
C38 N5 Ni2 128.5(3) . . ?
C21 N5 Ni2 127.2(3) . . ?
C23 N6 C26 104.0(4) . . ?
C23 N6 Ni2 128.4(3) . . ?
C26 N6 Ni2 127.6(3) . . ?
C28 N7 C31 104.2(4) . . ?
C28 N7 Ni2 128.2(3) . . ?
C31 N7 Ni2 127.6(3) . . ?
C33 N8 C36 104.2(4) . . ?
C33 N8 Ni2 128.1(3) . . ?
C36 N8 Ni2 127.7(3) . . ?
N4 Ni1 N3 90.13(16) . . ?
N4 Ni1 N1 89.78(16) . . ?
N3 Ni1 N1 179.74(17) . . ?
N4 Ni1 N2 179.04(17) . . ?
N3 Ni1 N2 89.84(16) . . ?
N1 Ni1 N2 90.25(16) . . ?
N8 Ni2 N5 89.85(16) . . ?
N8 Ni2 N6 178.13(17) . . ?
N5 Ni2 N6 89.99(15) . . ?
N8 Ni2 N7 90.27(15) . . ?
N5 Ni2 N7 179.14(16) . . ?
N6 Ni2 N7 89.92(15) . . ?

_refine_diff_density_max         1.263
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.112

