# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1519378'
_audit_update_record             
;
2016-11-26 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 Cu Ni P4 S2, B F4, 2(C Cl2)'
_chemical_formula_sum            'C57 H80 B Cl4 Cu F4 Ni P4 S2'
_chemical_formula_weight         1304.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6179(3)
_cell_length_b                   19.8499(4)
_cell_length_c                   26.7528(5)
_cell_angle_alpha                85.6233(12)
_cell_angle_beta                 88.5791(15)
_cell_angle_gamma                87.8205(13)
_cell_volume                     6145.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.599
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56892
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14587
_reflns_number_total             21602
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         21602
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²+18.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F1 \\sim F1AA \\sim F4 \\sim F6 \\sim F14 \\sim F16 \\sim F26 \\sim B242:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
F1 \\sim F4 \\sim F6 \\sim F14 \\sim F16 \\sim F26 \\sim B242: within 1.7A with
sigma of 0.002 and sigma for terminal atoms of 0.004
F1 \\sim F4 \\sim F6 \\sim F14 \\sim F16 \\sim F26: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
2. Others
 Fixed Sof: C1AA(0.5) C109(0.5) F1(0.5) F4(0.5) F6(0.5) F14(0.5) F16(0.4)
 F26(0.6)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.17577(6) 0.24332(4) 0.68273(3) 0.01940(18) Uani 1 1 d . . . . .
Ni1 Ni 0.14324(6) 0.25540(4) 0.78448(3) 0.01685(18) Uani 1 1 d . . . . .
S1 S 0.25276(12) 0.32190(7) 0.73532(5) 0.0190(3) Uani 1 1 d . . . . .
S2 S 0.21369(13) 0.16200(7) 0.75146(6) 0.0214(3) Uani 1 1 d . . . . .
P1 P 0.04846(13) 0.19289(8) 0.83968(6) 0.0204(3) Uani 1 1 d . . . . .
P2 P 0.06198(13) 0.34199(8) 0.81801(6) 0.0195(3) Uani 1 1 d . . . . .
P3 P 0.00761(13) 0.22577(8) 0.64517(6) 0.0202(3) Uani 1 1 d . . . . .
P4 P 0.26977(13) 0.25604(8) 0.60610(6) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.1440(5) 0.3675(3) 0.8707(2) 0.0231(13) Uani 1 1 d . . . . .
C1AA C 0.4311(10) 0.2164(6) 0.7342(5) 0.023(3) Uani 0.5 1 d . . P A 2
C2 C 0.2631(5) 0.3657(4) 0.8676(3) 0.0332(16) Uani 1 1 d . . . . .
C3 C 0.3269(6) 0.3897(4) 0.9056(3) 0.0440(19) Uani 1 1 d . . . . .
C4 C 0.2696(7) 0.4136(4) 0.9470(3) 0.0404(18) Uani 1 1 d . . . . .
C5 C 0.1505(7) 0.4150(4) 0.9504(3) 0.0398(18) Uani 1 1 d . . . . .
C6 C 0.0864(6) 0.3921(4) 0.9125(2) 0.0334(16) Uani 1 1 d . . . . .
C7 C 0.0326(5) 0.4204(3) 0.7805(2) 0.0229(13) Uani 1 1 d . . . . .
C8 C 0.1225(6) 0.4653(3) 0.7696(3) 0.0307(15) Uani 1 1 d . . . . .
C9 C 0.1030(6) 0.5229(3) 0.7367(3) 0.0340(16) Uani 1 1 d . . . . .
C10 C -0.0032(7) 0.5353(4) 0.7152(3) 0.0421(19) Uani 1 1 d . . . . .
C11 C -0.0922(7) 0.4926(4) 0.7272(3) 0.047(2) Uani 1 1 d . . . . .
C12 C -0.0750(6) 0.4347(4) 0.7596(3) 0.0367(17) Uani 1 1 d . . . . .
C13 C -0.0762(5) 0.3142(3) 0.8455(3) 0.0289(15) Uani 1 1 d . . . . .
C14 C -0.0501(5) 0.2466(3) 0.8766(2) 0.0256(14) Uani 1 1 d . . . . .
C15 C 0.2462(5) 0.1797(3) 0.8952(2) 0.0289(15) Uani 1 1 d . . . . .
C16 C 0.3169(6) 0.1530(4) 0.9342(3) 0.0354(17) Uani 1 1 d . . . . .
C17 C 0.2798(6) 0.0981(4) 0.9655(2) 0.0338(16) Uani 1 1 d . . . . .
C18 C 0.1726(6) 0.0703(3) 0.9579(2) 0.0338(16) Uani 1 1 d . . . . .
C19 C 0.1034(6) 0.0972(3) 0.9196(2) 0.0260(14) Uani 1 1 d . . . . .
C20 C 0.1410(5) 0.1519(3) 0.8878(2) 0.0226(13) Uani 1 1 d . . . . .
C21 C -0.0385(5) 0.1272(3) 0.8181(2) 0.0252(14) Uani 1 1 d . . . . .
C22 C 0.0115(6) 0.0630(3) 0.8113(2) 0.0295(15) Uani 1 1 d . . . . .
C23 C -0.0562(7) 0.0126(4) 0.7947(2) 0.0364(17) Uani 1 1 d . . . . .
C24 C -0.1713(7) 0.0260(4) 0.7839(3) 0.0412(19) Uani 1 1 d . . . . .
C25 C -0.2191(6) 0.0910(4) 0.7888(3) 0.0380(18) Uani 1 1 d . . . . .
C26 C -0.1541(6) 0.1415(4) 0.8063(2) 0.0330(16) Uani 1 1 d . . . . .
C27 C 0.1827(6) 0.3883(3) 0.5952(3) 0.0319(16) Uani 1 1 d . . . . .
C28 C 0.1989(7) 0.4642(3) 0.5835(3) 0.0385(17) Uani 1 1 d . . . . .
C29 C 0.3022(7) 0.4879(4) 0.6119(3) 0.0429(19) Uani 1 1 d . . . . .
C30 C 0.4143(7) 0.4480(3) 0.5981(3) 0.0412(18) Uani 1 1 d . . . . .
C31 C 0.3980(5) 0.3721(3) 0.6105(3) 0.0304(15) Uani 1 1 d . . . . .
C32 C 0.2933(5) 0.3457(3) 0.5842(2) 0.0257(14) Uani 1 1 d . . . . .
C33 C 0.4072(5) 0.2123(3) 0.5896(2) 0.0230(13) Uani 1 1 d . . . . .
C34 C 0.4481(6) 0.2239(4) 0.5342(3) 0.0367(17) Uani 1 1 d . . . . .
C35 C 0.5718(6) 0.1913(4) 0.5279(3) 0.045(2) Uani 1 1 d . . . . .
C36 C 0.5703(6) 0.1147(4) 0.5441(3) 0.0422(19) Uani 1 1 d . . . . .
C37 C 0.5227(6) 0.1020(3) 0.5972(3) 0.0351(17) Uani 1 1 d . . . . .
C38 C 0.4018(5) 0.1356(3) 0.6040(3) 0.0290(15) Uani 1 1 d . . . . .
C39 C 0.1676(5) 0.2274(3) 0.5608(2) 0.0246(14) Uani 1 1 d . . . . .
C40 C 0.0390(5) 0.2379(3) 0.5764(2) 0.0244(14) Uani 1 1 d . . . . .
C41 C -0.0362(5) 0.1369(3) 0.6556(2) 0.0244(14) Uani 1 1 d . . . . .
C42 C -0.1435(5) 0.1189(3) 0.6273(3) 0.0317(16) Uani 1 1 d . . . . .
C43 C -0.1739(6) 0.0441(3) 0.6399(3) 0.0382(17) Uani 1 1 d . . . . .
C44 C -0.0696(6) -0.0031(3) 0.6281(3) 0.0350(16) Uani 1 1 d . . . . .
C45 C 0.0356(6) 0.0144(3) 0.6562(3) 0.0314(15) Uani 1 1 d . . . . .
C46 C 0.0665(6) 0.0880(3) 0.6428(2) 0.0289(15) Uani 1 1 d . . . . .
C47 C -0.1162(6) 0.3515(3) 0.6401(3) 0.0350(17) Uani 1 1 d . . . . .
C48 C -0.2359(7) 0.3880(4) 0.6376(3) 0.045(2) Uani 1 1 d . . . . .
C49 C -0.3091(6) 0.3713(4) 0.6862(3) 0.045(2) Uani 1 1 d . . . . .
C50 C -0.3145(6) 0.2956(4) 0.6981(3) 0.0386(18) Uani 1 1 d . . . . .
C51 C -0.1941(6) 0.2592(4) 0.6994(3) 0.0330(16) Uani 1 1 d . . . . .
C52 C -0.1321(5) 0.2745(3) 0.6484(2) 0.0235(14) Uani 1 1 d . . . . .
C108 C 0.3696(5) 0.1605(3) 0.7616(3) 0.0326(16) Uani 1 1 d . . . . .
C109 C 0.4238(13) 0.2247(8) 0.7720(7) 0.042(4) Uani 0.5 1 d . . P A 1
C110 C 0.4011(5) 0.2874(3) 0.7412(3) 0.0376(18) Uani 1 1 d . . . . .
Cu2 Cu 0.28634(6) 0.24073(4) 0.18294(3) 0.01865(18) Uani 1 1 d . . . . .
Ni2 Ni 0.32882(6) 0.25635(4) 0.28199(3) 0.01691(18) Uani 1 1 d . . . . .
S3 S 0.20266(12) 0.31920(7) 0.23699(5) 0.0182(3) Uani 1 1 d . . . . .
S4 S 0.26380(13) 0.16157(7) 0.25452(6) 0.0202(3) Uani 1 1 d . . . . .
P5 P 0.42892(13) 0.19365(8) 0.33637(6) 0.0201(3) Uani 1 1 d . . . . .
P6 P 0.40993(13) 0.34389(8) 0.31016(6) 0.0192(3) Uani 1 1 d . . . . .
P7 P 0.45844(13) 0.22388(8) 0.14348(6) 0.0199(3) Uani 1 1 d . . . . .
P8 P 0.19494(13) 0.25198(8) 0.10747(6) 0.0190(3) Uani 1 1 d . . . . .
C53 C 0.2284(6) 0.1797(3) 0.3937(2) 0.0296(15) Uani 1 1 d . . . . .
C54 C 0.1611(6) 0.1526(4) 0.4345(3) 0.0335(16) Uani 1 1 d . . . . .
C55 C 0.2039(6) 0.0992(4) 0.4658(2) 0.0336(16) Uani 1 1 d . . . . .
C56 C 0.3141(6) 0.0720(3) 0.4568(2) 0.0349(16) Uani 1 1 d . . . . .
C57 C 0.3826(6) 0.0989(3) 0.4173(2) 0.0280(15) Uani 1 1 d . . . . .
C58 C 0.3390(5) 0.1522(3) 0.3855(2) 0.0222(13) Uani 1 1 d . . . . .
C59 C 0.2092(6) 0.3623(3) 0.3679(2) 0.0308(15) Uani 1 1 d . . . . .
C60 C 0.1428(6) 0.3862(4) 0.4071(3) 0.0399(18) Uani 1 1 d . . . . .
C61 C 0.1939(7) 0.4244(4) 0.4423(3) 0.0440(19) Uani 1 1 d . . . . .
C62 C 0.3107(7) 0.4371(4) 0.4373(3) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.3775(7) 0.4128(4) 0.3978(3) 0.0403(18) Uani 1 1 d . . . . .
C64 C 0.3248(5) 0.3758(3) 0.3621(2) 0.0229(13) Uani 1 1 d . . . . .
C65 C 0.5178(6) 0.2473(3) 0.3726(2) 0.0281(15) Uani 1 1 d . . . . .
C66 C 0.5459(5) 0.3126(3) 0.3398(3) 0.0281(15) Uani 1 1 d . . . . .
C67 C 0.6421(6) 0.1413(4) 0.3040(3) 0.0367(17) Uani 1 1 d . . . . .
C68 C 0.5273(5) 0.1281(3) 0.3150(2) 0.0253(14) Uani 1 1 d . . . . .
C69 C 0.4866(6) 0.0630(3) 0.3082(2) 0.0319(16) Uani 1 1 d . . . . .
C70 C 0.5624(7) 0.0130(4) 0.2924(2) 0.0400(19) Uani 1 1 d . . . . .
C71 C 0.6782(7) 0.0268(4) 0.2826(3) 0.046(2) Uani 1 1 d . . . . .
C72 C 0.7178(6) 0.0908(4) 0.2884(3) 0.0427(19) Uani 1 1 d . . . . .
C73 C 0.5442(5) 0.4569(3) 0.2847(3) 0.0309(15) Uani 1 1 d . . . . .
C74 C 0.5693(6) 0.5184(3) 0.2582(3) 0.0356(17) Uani 1 1 d . . . . .
C75 C 0.5009(6) 0.5444(3) 0.2191(3) 0.0334(16) Uani 1 1 d . . . . .
C76 C 0.4062(7) 0.5085(4) 0.2070(3) 0.048(2) Uani 1 1 d . . . . .
C77 C 0.3806(7) 0.4480(4) 0.2334(3) 0.0417(19) Uani 1 1 d . . . . .
C78 C 0.4486(5) 0.4212(3) 0.2729(2) 0.0221(13) Uani 1 1 d . . . . .
C79 C 0.6631(6) 0.0417(3) 0.1394(3) 0.0339(16) Uani 1 1 d . . . . .
C80 C 0.5682(6) -0.0058(3) 0.1288(3) 0.0335(16) Uani 1 1 d . . . . .
C81 C 0.4556(6) 0.0123(3) 0.1573(3) 0.0325(16) Uani 1 1 d . . . . .
C82 C 0.4173(5) 0.0863(3) 0.1424(2) 0.0276(15) Uani 1 1 d . . . . .
C83 C 0.5121(5) 0.1350(3) 0.1548(2) 0.0234(14) Uani 1 1 d . . . . .
C84 C 0.6260(5) 0.1161(3) 0.1267(3) 0.0326(16) Uani 1 1 d . . . . .
C85 C 0.5909(5) 0.2725(3) 0.1460(2) 0.0250(14) Uani 1 1 d . . . . .
C86 C 0.6469(6) 0.2584(4) 0.1975(3) 0.0366(17) Uani 1 1 d . . . . .
C87 C 0.7596(6) 0.2976(4) 0.1992(3) 0.0410(18) Uani 1 1 d . . . . .
C88 C 0.7380(6) 0.3739(4) 0.1867(3) 0.0448(19) Uani 1 1 d . . . . .
C89 C 0.6775(6) 0.3890(4) 0.1366(3) 0.045(2) Uani 1 1 d . . . . .
C90 C 0.5647(6) 0.3498(3) 0.1369(3) 0.0345(16) Uani 1 1 d . . . . .
C91 C 0.0366(6) 0.4454(3) 0.1086(3) 0.0367(17) Uani 1 1 d . . . . .
C92 C 0.0555(5) 0.3685(3) 0.1170(3) 0.0303(15) Uani 1 1 d . . . . .
C93 C 0.1630(5) 0.3426(3) 0.0878(2) 0.0239(14) Uani 1 1 d . . . . .
C94 C 0.2688(6) 0.3829(3) 0.0957(2) 0.0276(15) Uani 1 1 d . . . . .
C95 C 0.2465(6) 0.4600(3) 0.0880(3) 0.0360(17) Uani 1 1 d . . . . .
C96 C 0.1452(7) 0.4822(3) 0.1212(3) 0.0397(18) Uani 1 1 d . . . . .
C97 C 0.0226(6) 0.2238(3) 0.0366(2) 0.0317(16) Uani 1 1 d . . . . .
C98 C -0.0951(6) 0.1927(4) 0.0313(3) 0.0396(18) Uani 1 1 d . . . . .
C99 C -0.0890(6) 0.1156(4) 0.0461(3) 0.0375(17) Uani 1 1 d . . . . .
C100 C -0.0422(6) 0.1006(3) 0.0990(3) 0.0328(16) Uani 1 1 d . . . . .
C101 C 0.0747(5) 0.1328(3) 0.1047(3) 0.0286(15) Uani 1 1 d . . . . .
C102 C 0.0624(5) 0.2098(3) 0.0917(2) 0.0227(13) Uani 1 1 d . . . . .
C103 C 0.4288(5) 0.2341(3) 0.0750(2) 0.0244(14) Uani 1 1 d . . . . .
C104 C 0.3032(5) 0.2244(3) 0.0610(2) 0.0252(14) Uani 1 1 d . . . . .
C105 C 0.1092(5) 0.1599(3) 0.2691(2) 0.0264(14) Uani 1 1 d . . . . .
C106 C 0.0368(5) 0.2145(3) 0.2394(2) 0.0262(14) Uani 1 1 d . . . . .
C107 C 0.0591(5) 0.2864(3) 0.2523(2) 0.0257(14) Uani 1 1 d . . . . .
F1 F 0.8232(10) 0.2524(7) 0.3236(5) 0.0801(15) Uani 0.5 1 d . U P . .
F1AA F 0.7810(4) 0.2539(3) 0.40453(19) 0.0666(14) Uani 1 1 d . U . . .
F4 F 0.8812(10) 0.2074(7) 0.3428(5) 0.0816(16) Uani 0.5 1 d . U P . .
F6 F 0.9635(12) 0.2857(7) 0.3834(6) 0.0805(16) Uani 0.5 1 d . U P . .
F14 F 0.9685(12) 0.2528(7) 0.3787(6) 0.0807(16) Uani 0.5 1 d . U P . .
F16 F 0.8223(12) 0.3120(9) 0.3303(6) 0.0823(15) Uani 0.4 1 d . U P . .
F26 F 0.8535(8) 0.3429(5) 0.3604(4) 0.0833(16) Uani 0.6 1 d . U P . .
B242 B 0.8609(11) 0.2694(8) 0.3677(6) 0.0807(14) Uani 1 1 d . U . . .
F0AA F 0.4984(6) 0.7335(5) 0.1222(3) 0.146(3) Uani 1 1 d . . . . .
F2 F 0.3212(5) 0.7469(3) 0.0911(2) 0.0857(18) Uani 1 1 d . . . . .
F8 F 0.3415(6) 0.7405(6) 0.1717(3) 0.163(4) Uani 1 1 d . . . . .
F22 F 0.3843(8) 0.6534(4) 0.1315(3) 0.148(3) Uani 1 1 d . . . . .
B238 B 0.3906(9) 0.7261(6) 0.1304(5) 0.065(3) Uani 1 1 d . . . . .
Cl7 Cl 0.5777(2) 0.42114(15) 1.00098(10) 0.0755(7) Uani 1 1 d . . . . .
Cl14 Cl 0.8219(2) 0.38397(16) 0.99954(12) 0.0946(10) Uani 1 1 d . . . . .
C0BA C 0.6854(11) 0.3666(6) 0.9791(6) 0.109(5) Uani 1 1 d . . . . .
Cl5 Cl 0.4010(2) 0.92048(14) 0.01269(9) 0.0696(7) Uani 1 1 d . . . . .
Cl20 Cl 0.21174(19) 0.96455(13) 0.07620(8) 0.0584(6) Uani 1 1 d . . . . .
C128 C 0.3120(9) 0.8979(4) 0.0651(3) 0.062(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8835(2) 0.07996(16) 0.48653(10) 0.0770(8) Uani 1 1 d . . . . .
Cl12 Cl 0.70645(19) 0.03557(13) 0.42360(8) 0.0625(6) Uani 1 1 d . . . . .
C221 C 0.7995(9) 0.1016(4) 0.4335(3) 0.063(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1067(2) 0.59903(14) 0.49528(10) 0.0788(8) Uani 1 1 d . . . . .
Cl9 Cl 0.3524(3) 0.61851(16) 0.50348(11) 0.0918(9) Uani 1 1 d . . . . .
C167 C 0.2122(13) 0.6481(7) 0.5177(6) 0.118(5) 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
Cu1 Ni1 2.7662(10) . ?
Cu1 S1 2.3907(16) . ?
Cu1 S2 2.3903(16) . ?
Cu1 P3 2.2695(17) . ?
Cu1 P4 2.3001(16) . ?
Ni1 S1 2.2071(16) . ?
Ni1 S2 2.2329(16) . ?
Ni1 P1 2.1625(17) . ?
Ni1 P2 2.1724(17) . ?
S1 C110 1.837(6) . ?
S2 C108 1.837(6) . ?
P1 C14 1.853(6) . ?
P1 C20 1.821(6) . ?
P1 C21 1.816(6) . ?
P2 C1 1.834(6) . ?
P2 C7 1.811(6) . ?
P2 C13 1.835(6) . ?
P3 C40 1.867(6) . ?
P3 C41 1.852(6) . ?
P3 C52 1.861(6) . ?
P4 C32 1.858(6) . ?
P4 C33 1.849(6) . ?
P4 C39 1.851(6) . ?
C1 C2 1.384(9) . ?
C1 C6 1.400(9) . ?
C1AA C108 1.478(14) . ?
C1AA C110 1.463(14) . ?
C2 C3 1.396(10) . ?
C3 C4 1.383(10) . ?
C4 C5 1.384(10) . ?
C5 C6 1.386(10) . ?
C7 C8 1.410(9) . ?
C7 C12 1.394(9) . ?
C8 C9 1.403(9) . ?
C9 C10 1.379(10) . ?
C10 C11 1.378(11) . ?
C11 C12 1.397(10) . ?
C13 C14 1.549(9) . ?
C15 C16 1.404(9) . ?
C15 C20 1.384(9) . ?
C16 C17 1.396(10) . ?
C17 C18 1.408(10) . ?
C18 C19 1.379(9) . ?
C19 C20 1.404(9) . ?
C21 C22 1.402(9) . ?
C21 C26 1.401(9) . ?
C22 C23 1.401(9) . ?
C23 C24 1.386(11) . ?
C24 C25 1.399(11) . ?
C25 C26 1.394(10) . ?
C27 C28 1.534(9) . ?
C27 C32 1.546(9) . ?
C28 C29 1.542(11) . ?
C29 C30 1.550(11) . ?
C30 C31 1.535(9) . ?
C31 C32 1.549(9) . ?
C33 C34 1.548(9) . ?
C33 C38 1.545(8) . ?
C34 C35 1.564(9) . ?
C35 C36 1.549(11) . ?
C36 C37 1.520(10) . ?
C37 C38 1.544(9) . ?
C39 C40 1.552(8) . ?
C41 C42 1.543(8) . ?
C41 C46 1.558(8) . ?
C42 C43 1.550(9) . ?
C43 C44 1.545(10) . ?
C44 C45 1.516(10) . ?
C45 C46 1.531(9) . ?
C47 C48 1.544(9) . ?
C47 C52 1.544(9) . ?
C48 C49 1.557(10) . ?
C49 C50 1.514(11) . ?
C50 C51 1.549(9) . ?
C51 C52 1.542(8) . ?
C108 C109 1.491(17) . ?
C109 C110 1.456(17) . ?
Cu2 Ni2 2.7500(10) . ?
Cu2 S3 2.3709(16) . ?
Cu2 S4 2.3983(16) . ?
Cu2 P7 2.2633(16) . ?
Cu2 P8 2.2964(17) . ?
Ni2 S3 2.2075(16) . ?
Ni2 S4 2.2353(16) . ?
Ni2 P5 2.1716(17) . ?
Ni2 P6 2.1991(17) . ?
S3 C107 1.840(6) . ?
S4 C105 1.829(6) . ?
P5 C58 1.824(6) . ?
P5 C65 1.852(6) . ?
P5 C68 1.815(6) . ?
P6 C64 1.824(6) . ?
P6 C66 1.850(6) . ?
P6 C78 1.829(6) . ?
P7 C83 1.854(6) . ?
P7 C85 1.852(6) . ?
P7 C103 1.867(6) . ?
P8 C93 1.861(6) . ?
P8 C102 1.854(6) . ?
P8 C104 1.844(6) . ?
C53 C54 1.411(9) . ?
C53 C58 1.396(9) . ?
C54 C55 1.383(10) . ?
C55 C56 1.393(10) . ?
C56 C57 1.393(9) . ?
C57 C58 1.394(9) . ?
C59 C60 1.389(9) . ?
C59 C64 1.381(9) . ?
C60 C61 1.410(10) . ?
C61 C62 1.391(11) . ?
C62 C63 1.401(10) . ?
C63 C64 1.413(9) . ?
C65 C66 1.549(9) . ?
C67 C68 1.388(9) . ?
C67 C72 1.391(10) . ?
C68 C69 1.420(9) . ?
C69 C70 1.384(9) . ?
C70 C71 1.397(11) . ?
C71 C72 1.389(12) . ?
C73 C74 1.402(9) . ?
C73 C78 1.395(9) . ?
C74 C75 1.385(10) . ?
C75 C76 1.392(10) . ?
C76 C77 1.385(10) . ?
C77 C78 1.397(9) . ?
C79 C80 1.524(10) . ?
C79 C84 1.538(9) . ?
C80 C81 1.542(9) . ?
C81 C82 1.544(9) . ?
C82 C83 1.552(9) . ?
C83 C84 1.554(8) . ?
C85 C86 1.539(9) . ?
C85 C90 1.554(9) . ?
C86 C87 1.552(9) . ?
C87 C88 1.537(11) . ?
C88 C89 1.533(11) . ?
C89 C90 1.550(9) . ?
C91 C92 1.535(9) . ?
C91 C96 1.539(10) . ?
C92 C93 1.549(8) . ?
C93 C94 1.521(9) . ?
C94 C95 1.542(9) . ?
C95 C96 1.529(10) . ?
C97 C98 1.535(9) . ?
C97 C102 1.557(8) . ?
C98 C99 1.552(10) . ?
C99 C100 1.534(9) . ?
C100 C101 1.539(9) . ?
C101 C102 1.543(8) . ?
C103 C104 1.538(8) . ?
C105 C106 1.531(9) . ?
C106 C107 1.525(9) . ?
F1 F4 1.189(16) . ?
F1 F16 1.211(18) . ?
F1 B242 1.341(17) . ?
F1AA B242 1.363(14) . ?
F4 F14 1.736(17) . ?
F4 B242 1.452(18) . ?
F6 F14 0.675(17) . ?
F6 F26 1.768(18) . ?
F6 B242 1.333(19) . ?
F14 B242 1.315(19) . ?
F16 F26 1.124(16) . ?
F16 B242 1.34(2) . ?
F26 B242 1.457(17) . ?
F0AA B238 1.279(12) . ?
F2 B238 1.371(12) . ?
F8 B238 1.277(13) . ?
F22 B238 1.447(14) . ?
Cl7 C0BA 1.743(12) . ?
Cl14 C0BA 1.746(14) . ?
Cl5 C128 1.761(9) . ?
Cl20 C128 1.766(10) . ?
Cl2 C221 1.759(10) . ?
Cl12 C221 1.771(10) . ?
Cl3 C167 1.741(14) . ?
Cl9 C167 1.753(14) . ?

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
S1 Cu1 Ni1 50.03(4) . . ?
S2 Cu1 Ni1 50.68(4) . . ?
S2 Cu1 S1 84.62(5) . . ?
P3 Cu1 Ni1 111.56(5) . . ?
P3 Cu1 S1 138.76(6) . . ?
P3 Cu1 S2 112.28(6) . . ?
P3 Cu1 P4 90.96(6) . . ?
P4 Cu1 Ni1 156.14(5) . . ?
P4 Cu1 S1 107.62(6) . . ?
P4 Cu1 S2 128.78(6) . . ?
S1 Ni1 Cu1 56.12(4) . . ?
S1 Ni1 S2 92.91(6) . . ?
S2 Ni1 Cu1 55.91(4) . . ?
P1 Ni1 Cu1 129.78(5) . . ?
P1 Ni1 S1 173.36(7) . . ?
P1 Ni1 S2 89.26(6) . . ?
P1 Ni1 P2 86.91(6) . . ?
P2 Ni1 Cu1 125.37(5) . . ?
P2 Ni1 S1 91.19(6) . . ?
P2 Ni1 S2 175.38(7) . . ?
Ni1 S1 Cu1 73.85(5) . . ?
C110 S1 Cu1 100.3(2) . . ?
C110 S1 Ni1 106.7(2) . . ?
Ni1 S2 Cu1 73.41(5) . . ?
C108 S2 Cu1 106.9(2) . . ?
C108 S2 Ni1 105.6(2) . . ?
C14 P1 Ni1 109.9(2) . . ?
C20 P1 Ni1 112.4(2) . . ?
C20 P1 C14 102.2(3) . . ?
C21 P1 Ni1 118.4(2) . . ?
C21 P1 C14 106.2(3) . . ?
C21 P1 C20 106.3(3) . . ?
C1 P2 Ni1 111.9(2) . . ?
C1 P2 C13 105.4(3) . . ?
C7 P2 Ni1 120.7(2) . . ?
C7 P2 C1 104.1(3) . . ?
C7 P2 C13 107.0(3) . . ?
C13 P2 Ni1 106.8(2) . . ?
C40 P3 Cu1 105.6(2) . . ?
C41 P3 Cu1 112.3(2) . . ?
C41 P3 C40 104.7(3) . . ?
C41 P3 C52 102.9(3) . . ?
C52 P3 Cu1 128.9(2) . . ?
C52 P3 C40 99.6(3) . . ?
C32 P4 Cu1 113.5(2) . . ?
C33 P4 Cu1 125.1(2) . . ?
C33 P4 C32 103.5(3) . . ?
C33 P4 C39 103.5(3) . . ?
C39 P4 Cu1 105.0(2) . . ?
C39 P4 C32 104.2(3) . . ?
C2 C1 P2 119.4(5) . . ?
C2 C1 C6 120.3(6) . . ?
C6 C1 P2 120.2(5) . . ?
C110 C1AA C108 122.0(9) . . ?
C1 C2 C3 120.3(6) . . ?
C4 C3 C2 119.2(7) . . ?
C3 C4 C5 120.6(7) . . ?
C4 C5 C6 120.6(6) . . ?
C5 C6 C1 119.0(6) . . ?
C8 C7 P2 119.3(5) . . ?
C12 C7 P2 121.0(5) . . ?
C12 C7 C8 119.6(6) . . ?
C9 C8 C7 119.4(6) . . ?
C10 C9 C8 120.3(7) . . ?
C11 C10 C9 120.4(7) . . ?
C10 C11 C12 120.6(7) . . ?
C7 C12 C11 119.8(7) . . ?
C14 C13 P2 106.4(4) . . ?
C13 C14 P1 109.0(4) . . ?
C20 C15 C16 120.3(6) . . ?
C17 C16 C15 119.2(7) . . ?
C16 C17 C18 120.2(6) . . ?
C19 C18 C17 120.2(6) . . ?
C18 C19 C20 119.8(6) . . ?
C15 C20 P1 118.2(5) . . ?
C15 C20 C19 120.3(6) . . ?
C19 C20 P1 121.3(5) . . ?
C22 C21 P1 120.0(5) . . ?
C26 C21 P1 119.9(5) . . ?
C26 C21 C22 120.1(6) . . ?
C23 C22 C21 119.6(6) . . ?
C24 C23 C22 120.7(7) . . ?
C23 C24 C25 119.3(7) . . ?
C26 C25 C24 121.0(7) . . ?
C25 C26 C21 119.3(7) . . ?
C28 C27 C32 112.3(6) . . ?
C27 C28 C29 110.8(6) . . ?
C28 C29 C30 110.9(6) . . ?
C31 C30 C29 109.4(6) . . ?
C30 C31 C32 112.8(6) . . ?
C27 C32 P4 108.8(4) . . ?
C27 C32 C31 110.9(5) . . ?
C31 C32 P4 110.4(4) . . ?
C34 C33 P4 115.6(4) . . ?
C38 C33 P4 110.6(4) . . ?
C38 C33 C34 109.4(5) . . ?
C33 C34 C35 109.2(5) . . ?
C36 C35 C34 109.8(6) . . ?
C37 C36 C35 111.4(6) . . ?
C36 C37 C38 112.0(6) . . ?
C37 C38 C33 109.4(5) . . ?
C40 C39 P4 114.0(4) . . ?
C39 C40 P3 114.9(4) . . ?
C42 C41 P3 115.7(4) . . ?
C42 C41 C46 109.3(5) . . ?
C46 C41 P3 110.0(4) . . ?
C41 C42 C43 111.2(5) . . ?
C44 C43 C42 110.1(6) . . ?
C45 C44 C43 111.1(6) . . ?
C44 C45 C46 110.7(6) . . ?
C45 C46 C41 110.6(5) . . ?
C48 C47 C52 109.0(6) . . ?
C47 C48 C49 111.5(6) . . ?
C50 C49 C48 111.2(6) . . ?
C49 C50 C51 113.1(6) . . ?
C52 C51 C50 108.8(5) . . ?
C47 C52 P3 112.0(4) . . ?
C51 C52 P3 111.0(4) . . ?
C51 C52 C47 108.8(5) . . ?
C1AA C108 S2 114.7(6) . . ?
C109 C108 S2 118.5(7) . . ?
C110 C109 C108 121.7(11) . . ?
C1AA C110 S1 121.9(6) . . ?
C109 C110 S1 119.7(7) . . ?
S3 Cu2 Ni2 50.41(4) . . ?
S3 Cu2 S4 83.77(5) . . ?
S4 Cu2 Ni2 50.91(4) . . ?
P7 Cu2 Ni2 107.50(5) . . ?
P7 Cu2 S3 137.02(6) . . ?
P7 Cu2 S4 111.12(6) . . ?
P7 Cu2 P8 90.82(6) . . ?
P8 Cu2 Ni2 159.37(5) . . ?
P8 Cu2 S3 109.47(6) . . ?
P8 Cu2 S4 131.38(6) . . ?
S3 Ni2 Cu2 55.86(4) . . ?
S3 Ni2 S4 91.56(6) . . ?
S4 Ni2 Cu2 56.38(4) . . ?
P5 Ni2 Cu2 130.91(5) . . ?
P5 Ni2 S3 169.86(7) . . ?
P5 Ni2 S4 88.13(6) . . ?
P5 Ni2 P6 87.12(6) . . ?
P6 Ni2 Cu2 125.19(5) . . ?
P6 Ni2 S3 93.73(6) . . ?
P6 Ni2 S4 174.08(6) . . ?
Ni2 S3 Cu2 73.74(5) . . ?
C107 S3 Cu2 103.7(2) . . ?
C107 S3 Ni2 107.6(2) . . ?
Ni2 S4 Cu2 72.71(5) . . ?
C105 S4 Cu2 106.4(2) . . ?
C105 S4 Ni2 107.6(2) . . ?
C58 P5 Ni2 112.5(2) . . ?
C58 P5 C65 102.0(3) . . ?
C65 P5 Ni2 110.0(2) . . ?
C68 P5 Ni2 119.5(2) . . ?
C68 P5 C58 105.8(3) . . ?
C68 P5 C65 105.4(3) . . ?
C64 P6 Ni2 110.5(2) . . ?
C64 P6 C66 103.4(3) . . ?
C64 P6 C78 103.0(3) . . ?
C66 P6 Ni2 107.3(2) . . ?
C78 P6 Ni2 126.0(2) . . ?
C78 P6 C66 104.4(3) . . ?
C83 P7 Cu2 111.05(19) . . ?
C83 P7 C103 104.8(3) . . ?
C85 P7 Cu2 128.7(2) . . ?
C85 P7 C83 103.1(3) . . ?
C85 P7 C103 101.1(3) . . ?
C103 P7 Cu2 105.74(19) . . ?
C93 P8 Cu2 111.0(2) . . ?
C102 P8 Cu2 126.5(2) . . ?
C102 P8 C93 103.5(3) . . ?
C104 P8 Cu2 105.3(2) . . ?
C104 P8 C93 104.5(3) . . ?
C104 P8 C102 104.1(3) . . ?
C58 C53 C54 119.1(6) . . ?
C55 C54 C53 120.5(6) . . ?
C54 C55 C56 119.7(6) . . ?
C57 C56 C55 120.7(6) . . ?
C56 C57 C58 119.6(6) . . ?
C53 C58 P5 118.0(5) . . ?
C57 C58 P5 121.3(5) . . ?
C57 C58 C53 120.4(6) . . ?
C64 C59 C60 121.4(6) . . ?
C59 C60 C61 119.8(7) . . ?
C62 C61 C60 119.2(7) . . ?
C61 C62 C63 120.9(7) . . ?
C62 C63 C64 119.4(7) . . ?
C59 C64 P6 120.5(5) . . ?
C59 C64 C63 119.3(6) . . ?
C63 C64 P6 120.1(5) . . ?
C66 C65 P5 109.1(4) . . ?
C65 C66 P6 106.7(4) . . ?
C68 C67 C72 120.7(7) . . ?
C67 C68 P5 120.7(5) . . ?
C67 C68 C69 119.3(6) . . ?
C69 C68 P5 120.0(5) . . ?
C70 C69 C68 119.7(7) . . ?
C69 C70 C71 120.3(7) . . ?
C72 C71 C70 120.2(7) . . ?
C71 C72 C67 119.9(7) . . ?
C78 C73 C74 120.7(6) . . ?
C75 C74 C73 120.7(6) . . ?
C74 C75 C76 118.7(6) . . ?
C77 C76 C75 120.8(7) . . ?
C76 C77 C78 121.2(6) . . ?
C73 C78 P6 120.8(5) . . ?
C73 C78 C77 118.0(6) . . ?
C77 C78 P6 121.1(5) . . ?
C80 C79 C84 111.6(6) . . ?
C79 C80 C81 111.0(5) . . ?
C80 C81 C82 109.8(5) . . ?
C81 C82 C83 110.5(5) . . ?
C82 C83 P7 109.9(4) . . ?
C82 C83 C84 109.4(5) . . ?
C84 C83 P7 115.7(4) . . ?
C79 C84 C83 111.2(5) . . ?
C86 C85 P7 110.3(4) . . ?
C86 C85 C90 108.8(6) . . ?
C90 C85 P7 111.5(4) . . ?
C85 C86 C87 110.3(6) . . ?
C88 C87 C86 111.6(6) . . ?
C89 C88 C87 112.1(6) . . ?
C88 C89 C90 109.8(6) . . ?
C89 C90 C85 110.5(6) . . ?
C92 C91 C96 111.0(5) . . ?
C91 C92 C93 112.0(5) . . ?
C92 C93 P8 109.9(4) . . ?
C94 C93 P8 109.1(4) . . ?
C94 C93 C92 112.4(5) . . ?
C93 C94 C95 113.4(5) . . ?
C96 C95 C94 110.4(6) . . ?
C95 C96 C91 109.7(6) . . ?
C98 C97 C102 109.0(5) . . ?
C97 C98 C99 111.1(6) . . ?
C100 C99 C98 111.0(6) . . ?
C99 C100 C101 111.7(6) . . ?
C100 C101 C102 109.6(5) . . ?
C97 C102 P8 115.6(4) . . ?
C101 C102 P8 110.6(4) . . ?
C101 C102 C97 109.6(5) . . ?
C104 C103 P7 115.3(4) . . ?
C103 C104 P8 114.5(4) . . ?
C106 C105 S4 114.4(4) . . ?
C107 C106 C105 114.0(5) . . ?
C106 C107 S3 117.6(4) . . ?
F4 F1 F16 128.8(15) . . ?
F4 F1 B242 69.7(11) . . ?
F16 F1 B242 62.9(11) . . ?
F1 F4 F14 100.1(11) . . ?
F1 F4 B242 60.0(10) . . ?
B242 F4 F14 47.7(8) . . ?
F14 F6 F26 125(2) . . ?
F14 F6 B242 74(2) . . ?
B242 F6 F26 53.9(9) . . ?
F6 F14 F4 129(3) . . ?
F6 F14 B242 77(2) . . ?
B242 F14 F4 54.7(9) . . ?
F1 F16 B242 63.3(12) . . ?
F26 F16 F1 135.2(18) . . ?
F26 F16 B242 72.1(12) . . ?
F16 F26 F6 97.7(12) . . ?
F16 F26 B242 60.7(11) . . ?
B242 F26 F6 47.7(7) . . ?
F1 B242 F1AA 109.7(10) . . ?
F1 B242 F4 50.2(8) . . ?
F1 B242 F26 100.9(13) . . ?
F1AA B242 F4 105.1(10) . . ?
F1AA B242 F26 104.4(10) . . ?
F4 B242 F26 144.5(13) . . ?
F6 B242 F1 133.4(13) . . ?
F6 B242 F1AA 115.5(13) . . ?
F6 B242 F4 105.7(13) . . ?
F6 B242 F16 112.5(13) . . ?
F6 B242 F26 78.5(10) . . ?
F14 B242 F1 117.4(13) . . ?
F14 B242 F1AA 115.8(14) . . ?
F14 B242 F4 77.5(11) . . ?
F14 B242 F6 29.5(8) . . ?
F14 B242 F16 127.9(14) . . ?
F14 B242 F26 106.5(11) . . ?
F16 B242 F1 53.8(10) . . ?
F16 B242 F1AA 114.5(13) . . ?
F16 B242 F4 101.8(13) . . ?
F16 B242 F26 47.2(9) . . ?
F0AA B238 F2 115.3(11) . . ?
F0AA B238 F22 101.0(9) . . ?
F2 B238 F22 101.8(10) . . ?
F8 B238 F0AA 121.8(12) . . ?
F8 B238 F2 110.0(8) . . ?
F8 B238 F22 103.5(11) . . ?
Cl7 C0BA Cl14 112.7(7) . . ?
Cl5 C128 Cl20 110.3(5) . . ?
Cl2 C221 Cl12 110.2(5) . . ?
Cl3 C167 Cl9 112.9(6) . . ?

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
Cu1 S1 C110 C1AA -23.8(9) . . . . ?
Cu1 S1 C110 C109 -72.6(10) . . . . ?
Cu1 S2 C108 C1AA 11.8(8) . . . . ?
Cu1 S2 C108 C109 57.6(9) . . . . ?
Cu1 P3 C40 C39 23.4(5) . . . . ?
Cu1 P3 C41 C42 -174.4(4) . . . . ?
Cu1 P3 C41 C46 -49.9(5) . . . . ?
Cu1 P3 C52 C47 47.2(5) . . . . ?
Cu1 P3 C52 C51 -74.6(5) . . . . ?
Cu1 P4 C32 C27 -42.3(5) . . . . ?
Cu1 P4 C32 C31 79.6(4) . . . . ?
Cu1 P4 C33 C34 174.6(4) . . . . ?
Cu1 P4 C33 C38 49.6(5) . . . . ?
Cu1 P4 C39 C40 29.1(5) . . . . ?
Ni1 S1 C110 C1AA 52.2(9) . . . . ?
Ni1 S1 C110 C109 3.5(10) . . . . ?
Ni1 S2 C108 C1AA -65.2(8) . . . . ?
Ni1 S2 C108 C109 -19.4(9) . . . . ?
Ni1 P1 C14 C13 23.4(5) . . . . ?
Ni1 P1 C20 C15 21.2(5) . . . . ?
Ni1 P1 C20 C19 -164.2(4) . . . . ?
Ni1 P1 C21 C22 86.9(5) . . . . ?
Ni1 P1 C21 C26 -90.3(5) . . . . ?
Ni1 P2 C1 C2 39.2(6) . . . . ?
Ni1 P2 C1 C6 -144.4(5) . . . . ?
Ni1 P2 C7 C8 -80.2(5) . . . . ?
Ni1 P2 C7 C12 95.4(5) . . . . ?
Ni1 P2 C13 C14 48.5(5) . . . . ?
S2 C108 C109 C110 -48.3(17) . . . . ?
P1 C21 C22 C23 179.9(5) . . . . ?
P1 C21 C26 C25 178.7(5) . . . . ?
P2 C1 C2 C3 175.0(6) . . . . ?
P2 C1 C6 C5 -175.9(5) . . . . ?
P2 C7 C8 C9 174.0(5) . . . . ?
P2 C7 C12 C11 -174.3(6) . . . . ?
P2 C13 C14 P1 -44.3(5) . . . . ?
P3 C41 C42 C43 -178.5(5) . . . . ?
P3 C41 C46 C45 174.3(4) . . . . ?
P4 C33 C34 C35 173.0(5) . . . . ?
P4 C33 C38 C37 -171.5(5) . . . . ?
P4 C39 C40 P3 -35.4(6) . . . . ?
C1 P2 C7 C8 46.5(6) . . . . ?
C1 P2 C7 C12 -138.0(6) . . . . ?
C1 P2 C13 C14 -70.7(5) . . . . ?
C1 C2 C3 C4 1.8(12) . . . . ?
C1AA C108 C109 C110 47.4(12) . . . . ?
C2 C1 C6 C5 0.5(10) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C1 0.0(11) . . . . ?
C6 C1 C2 C3 -1.4(10) . . . . ?
C7 P2 C1 C2 -92.8(6) . . . . ?
C7 P2 C1 C6 83.7(6) . . . . ?
C7 P2 C13 C14 179.0(4) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C8 C7 C12 C11 1.2(10) . . . . ?
C8 C9 C10 C11 2.2(11) . . . . ?
C9 C10 C11 C12 -2.6(13) . . . . ?
C10 C11 C12 C7 0.8(12) . . . . ?
C12 C7 C8 C9 -1.6(10) . . . . ?
C13 P2 C1 C2 154.8(5) . . . . ?
C13 P2 C1 C6 -28.7(6) . . . . ?
C13 P2 C7 C8 157.7(5) . . . . ?
C13 P2 C7 C12 -26.8(6) . . . . ?
C14 P1 C20 C15 -96.5(5) . . . . ?
C14 P1 C20 C19 78.0(5) . . . . ?
C14 P1 C21 C22 -149.0(5) . . . . ?
C14 P1 C21 C26 33.7(6) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C16 C15 C20 P1 175.2(5) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C17 C18 C19 C20 0.9(10) . . . . ?
C18 C19 C20 P1 -175.5(5) . . . . ?
C18 C19 C20 C15 -1.1(9) . . . . ?
C20 P1 C14 C13 142.9(4) . . . . ?
C20 P1 C21 C22 -40.6(6) . . . . ?
C20 P1 C21 C26 142.1(5) . . . . ?
C20 C15 C16 C17 0.0(10) . . . . ?
C21 P1 C14 C13 -105.8(5) . . . . ?
C21 P1 C20 C15 152.2(5) . . . . ?
C21 P1 C20 C19 -33.2(6) . . . . ?
C21 C22 C23 C24 1.6(9) . . . . ?
C22 C21 C26 C25 1.4(9) . . . . ?
C22 C23 C24 C25 1.0(10) . . . . ?
C23 C24 C25 C26 -2.5(10) . . . . ?
C24 C25 C26 C21 1.2(10) . . . . ?
C26 C21 C22 C23 -2.8(9) . . . . ?
C27 C28 C29 C30 58.0(8) . . . . ?
C28 C27 C32 P4 173.9(5) . . . . ?
C28 C27 C32 C31 52.3(7) . . . . ?
C28 C29 C30 C31 -58.0(8) . . . . ?
C29 C30 C31 C32 56.1(8) . . . . ?
C30 C31 C32 P4 -174.0(5) . . . . ?
C30 C31 C32 C27 -53.4(7) . . . . ?
C32 P4 C33 C34 -53.4(5) . . . . ?
C32 P4 C33 C38 -178.4(4) . . . . ?
C32 P4 C39 C40 -90.4(5) . . . . ?
C32 C27 C28 C29 -55.1(8) . . . . ?
C33 P4 C32 C27 179.2(4) . . . . ?
C33 P4 C32 C31 -58.9(5) . . . . ?
C33 P4 C39 C40 161.7(4) . . . . ?
C33 C34 C35 C36 58.5(8) . . . . ?
C34 C33 C38 C37 60.0(7) . . . . ?
C34 C35 C36 C37 -55.5(8) . . . . ?
C35 C36 C37 C38 55.4(8) . . . . ?
C36 C37 C38 C33 -57.2(8) . . . . ?
C38 C33 C34 C35 -61.4(7) . . . . ?
C39 P4 C32 C27 71.3(5) . . . . ?
C39 P4 C32 C31 -166.8(4) . . . . ?
C39 P4 C33 C34 55.1(5) . . . . ?
C39 P4 C33 C38 -69.9(5) . . . . ?
C40 P3 C41 C42 -60.4(5) . . . . ?
C40 P3 C41 C46 64.1(5) . . . . ?
C40 P3 C52 C47 -72.0(5) . . . . ?
C40 P3 C52 C51 166.2(5) . . . . ?
C41 P3 C40 C39 -95.3(5) . . . . ?
C41 P3 C52 C47 -179.6(5) . . . . ?
C41 P3 C52 C51 58.6(5) . . . . ?
C41 C42 C43 C44 -56.4(8) . . . . ?
C42 C41 C46 C45 -57.6(7) . . . . ?
C42 C43 C44 C45 56.7(8) . . . . ?
C43 C44 C45 C46 -58.2(7) . . . . ?
C44 C45 C46 C41 58.7(7) . . . . ?
C46 C41 C42 C43 56.7(7) . . . . ?
C47 C48 C49 C50 -52.3(9) . . . . ?
C48 C47 C52 P3 173.9(5) . . . . ?
C48 C47 C52 C51 -63.0(7) . . . . ?
C48 C49 C50 C51 52.1(9) . . . . ?
C49 C50 C51 C52 -57.1(8) . . . . ?
C50 C51 C52 P3 -174.7(5) . . . . ?
C50 C51 C52 C47 61.7(7) . . . . ?
C52 P3 C40 C39 158.6(5) . . . . ?
C52 P3 C41 C42 43.3(5) . . . . ?
C52 P3 C41 C46 167.8(4) . . . . ?
C52 C47 C48 C49 58.0(8) . . . . ?
C108 C1AA C110 S1 -52.4(15) . . . . ?
C108 C1AA C110 C109 47.9(12) . . . . ?
C108 C109 C110 S1 58.8(17) . . . . ?
C108 C109 C110 C1AA -47.1(12) . . . . ?
C110 C1AA C108 S2 58.4(13) . . . . ?
C110 C1AA C108 C109 -47.3(12) . . . . ?
Cu2 S3 C107 C106 13.6(5) . . . . ?
Cu2 S4 C105 C106 -9.1(5) . . . . ?
Cu2 P7 C83 C82 51.6(4) . . . . ?
Cu2 P7 C83 C84 176.0(4) . . . . ?
Cu2 P7 C85 C86 71.7(5) . . . . ?
Cu2 P7 C85 C90 -49.2(5) . . . . ?
Cu2 P7 C103 C104 -21.7(5) . . . . ?
Cu2 P8 C93 C92 -78.5(4) . . . . ?
Cu2 P8 C93 C94 45.2(5) . . . . ?
Cu2 P8 C102 C97 -177.0(4) . . . . ?
Cu2 P8 C102 C101 -51.7(5) . . . . ?
Cu2 P8 C104 C103 -27.5(5) . . . . ?
Ni2 S3 C107 C106 -63.4(5) . . . . ?
Ni2 S4 C105 C106 67.5(5) . . . . ?
Ni2 P5 C58 C53 -20.7(5) . . . . ?
Ni2 P5 C58 C57 165.7(4) . . . . ?
Ni2 P5 C65 C66 -28.2(5) . . . . ?
Ni2 P5 C68 C67 92.2(5) . . . . ?
Ni2 P5 C68 C69 -86.3(5) . . . . ?
Ni2 P6 C64 C59 -22.1(6) . . . . ?
Ni2 P6 C64 C63 155.8(5) . . . . ?
Ni2 P6 C66 C65 -45.0(5) . . . . ?
Ni2 P6 C78 C73 -147.7(4) . . . . ?
Ni2 P6 C78 C77 35.4(7) . . . . ?
S4 C105 C106 C107 -66.8(6) . . . . ?
P5 C65 C66 P6 45.3(5) . . . . ?
P5 C68 C69 C70 -179.2(5) . . . . ?
P7 C83 C84 C79 179.2(5) . . . . ?
P7 C85 C86 C87 178.5(5) . . . . ?
P7 C85 C90 C89 -177.2(5) . . . . ?
P7 C103 C104 P8 33.1(6) . . . . ?
P8 C93 C94 C95 -171.5(4) . . . . ?
C53 C54 C55 C56 -0.2(10) . . . . ?
C54 C53 C58 P5 -174.1(5) . . . . ?
C54 C53 C58 C57 -0.5(9) . . . . ?
C54 C55 C56 C57 1.4(10) . . . . ?
C55 C56 C57 C58 -2.1(10) . . . . ?
C56 C57 C58 P5 175.0(5) . . . . ?
C56 C57 C58 C53 1.6(9) . . . . ?
C58 P5 C65 C66 -147.8(4) . . . . ?
C58 P5 C68 C67 -139.7(5) . . . . ?
C58 P5 C68 C69 41.8(6) . . . . ?
C58 C53 C54 C55 -0.2(10) . . . . ?
C59 C60 C61 C62 -0.5(12) . . . . ?
C60 C59 C64 P6 -179.9(5) . . . . ?
C60 C59 C64 C63 2.2(10) . . . . ?
C60 C61 C62 C63 0.4(13) . . . . ?
C61 C62 C63 C64 0.9(12) . . . . ?
C62 C63 C64 P6 179.8(6) . . . . ?
C62 C63 C64 C59 -2.2(11) . . . . ?
C64 P6 C66 C65 71.8(5) . . . . ?
C64 P6 C78 C73 84.5(6) . . . . ?
C64 P6 C78 C77 -92.4(6) . . . . ?
C64 C59 C60 C61 -0.8(11) . . . . ?
C65 P5 C58 C53 97.1(5) . . . . ?
C65 P5 C58 C57 -76.4(6) . . . . ?
C65 P5 C68 C67 -32.1(6) . . . . ?
C65 P5 C68 C69 149.4(5) . . . . ?
C66 P6 C64 C59 -136.7(5) . . . . ?
C66 P6 C64 C63 41.3(6) . . . . ?
C66 P6 C78 C73 -23.3(6) . . . . ?
C66 P6 C78 C77 159.8(6) . . . . ?
C67 C68 C69 C70 2.3(9) . . . . ?
C68 P5 C58 C53 -152.9(5) . . . . ?
C68 P5 C58 C57 33.6(6) . . . . ?
C68 P5 C65 C66 101.9(5) . . . . ?
C68 C67 C72 C71 1.3(11) . . . . ?
C68 C69 C70 C71 -1.0(10) . . . . ?
C69 C70 C71 C72 -0.2(11) . . . . ?
C70 C71 C72 C67 0.1(11) . . . . ?
C72 C67 C68 P5 179.1(5) . . . . ?
C72 C67 C68 C69 -2.5(10) . . . . ?
C73 C74 C75 C76 0.6(11) . . . . ?
C74 C73 C78 P6 -175.8(5) . . . . ?
C74 C73 C78 C77 1.2(10) . . . . ?
C74 C75 C76 C77 -0.1(12) . . . . ?
C75 C76 C77 C78 0.1(13) . . . . ?
C76 C77 C78 P6 176.3(6) . . . . ?
C76 C77 C78 C73 -0.7(11) . . . . ?
C78 P6 C64 C59 114.8(5) . . . . ?
C78 P6 C64 C63 -67.3(6) . . . . ?
C78 P6 C66 C65 179.3(4) . . . . ?
C78 C73 C74 C75 -1.2(11) . . . . ?
C79 C80 C81 C82 57.7(7) . . . . ?
C80 C79 C84 C83 55.5(8) . . . . ?
C80 C81 C82 C83 -59.2(7) . . . . ?
C81 C82 C83 P7 -173.7(4) . . . . ?
C81 C82 C83 C84 58.3(7) . . . . ?
C82 C83 C84 C79 -56.0(7) . . . . ?
C83 P7 C85 C86 -59.4(5) . . . . ?
C83 P7 C85 C90 179.7(5) . . . . ?
C83 P7 C103 C104 95.7(5) . . . . ?
C84 C79 C80 C81 -56.1(7) . . . . ?
C85 P7 C83 C82 -167.5(4) . . . . ?
C85 P7 C83 C84 -43.0(5) . . . . ?
C85 P7 C103 C104 -157.4(5) . . . . ?
C85 C86 C87 C88 56.0(8) . . . . ?
C86 C85 C90 C89 61.0(7) . . . . ?
C86 C87 C88 C89 -54.1(8) . . . . ?
C87 C88 C89 C90 55.0(8) . . . . ?
C88 C89 C90 C85 -58.7(8) . . . . ?
C90 C85 C86 C87 -58.9(7) . . . . ?
C91 C92 C93 P8 170.9(5) . . . . ?
C91 C92 C93 C94 49.2(7) . . . . ?
C92 C91 C96 C95 59.7(8) . . . . ?
C92 C93 C94 C95 -49.5(7) . . . . ?
C93 P8 C102 C97 53.6(5) . . . . ?
C93 P8 C102 C101 178.8(4) . . . . ?
C93 P8 C104 C103 89.5(5) . . . . ?
C93 C94 C95 C96 54.6(8) . . . . ?
C94 C95 C96 C91 -58.8(7) . . . . ?
C96 C91 C92 C93 -54.6(8) . . . . ?
C97 C98 C99 C100 55.2(8) . . . . ?
C98 C97 C102 P8 -173.1(5) . . . . ?
C98 C97 C102 C101 61.1(7) . . . . ?
C98 C99 C100 C101 -54.4(8) . . . . ?
C99 C100 C101 C102 57.2(8) . . . . ?
C100 C101 C102 P8 171.2(5) . . . . ?
C100 C101 C102 C97 -60.2(7) . . . . ?
C102 P8 C93 C92 59.9(5) . . . . ?
C102 P8 C93 C94 -176.5(4) . . . . ?
C102 P8 C104 C103 -162.3(4) . . . . ?
C102 C97 C98 C99 -58.3(8) . . . . ?
C103 P7 C83 C82 -62.2(5) . . . . ?
C103 P7 C83 C84 62.3(5) . . . . ?
C103 P7 C85 C86 -167.6(5) . . . . ?
C103 P7 C85 C90 71.5(5) . . . . ?
C104 P8 C93 C92 168.6(4) . . . . ?
C104 P8 C93 C94 -67.8(5) . . . . ?
C104 P8 C102 C97 -55.4(5) . . . . ?
C104 P8 C102 C101 69.9(5) . . . . ?
C105 C106 C107 S3 65.3(7) . . . . ?
F1 F4 F14 F6 10(3) . . . . ?
F1 F4 F14 B242 32.0(12) . . . . ?
F1 F4 B242 F1AA 103.4(12) . . . . ?
F1 F4 B242 F6 -134.0(14) . . . . ?
F1 F4 B242 F14 -142.9(13) . . . . ?
F1 F4 B242 F16 -16.3(11) . . . . ?
F1 F4 B242 F26 -42(2) . . . . ?
F1 F16 F26 F6 25(2) . . . . ?
F1 F16 F26 B242 -5.7(17) . . . . ?
F1 F16 B242 F1AA -97.3(13) . . . . ?
F1 F16 B242 F4 15.5(10) . . . . ?
F1 F16 B242 F6 128.2(15) . . . . ?
F1 F16 B242 F14 98.8(18) . . . . ?
F1 F16 B242 F26 175.5(14) . . . . ?
F4 F1 F16 F26 -18(3) . . . . ?
F4 F1 F16 B242 -24.2(16) . . . . ?
F4 F1 B242 F1AA -93.5(13) . . . . ?
F4 F1 B242 F6 72(2) . . . . ?
F4 F1 B242 F14 41.5(15) . . . . ?
F4 F1 B242 F16 160.1(13) . . . . ?
F4 F1 B242 F26 156.8(11) . . . . ?
F4 F14 B242 F1 -31.5(11) . . . . ?
F4 F14 B242 F1AA 100.9(13) . . . . ?
F4 F14 B242 F6 -162(2) . . . . ?
F4 F14 B242 F16 -95.4(18) . . . . ?
F4 F14 B242 F26 -143.6(14) . . . . ?
F6 F14 B242 F1 131(2) . . . . ?
F6 F14 B242 F1AA -97(2) . . . . ?
F6 F14 B242 F4 162(2) . . . . ?
F6 F14 B242 F16 67(3) . . . . ?
F6 F14 B242 F26 19(2) . . . . ?
F6 F26 B242 F1 -132.4(13) . . . . ?
F6 F26 B242 F1AA 113.7(13) . . . . ?
F6 F26 B242 F4 -101(2) . . . . ?
F6 F26 B242 F14 -9.3(12) . . . . ?
F6 F26 B242 F16 -136.1(14) . . . . ?
F14 F4 B242 F1 142.9(13) . . . . ?
F14 F4 B242 F1AA -113.7(14) . . . . ?
F14 F4 B242 F6 9.0(12) . . . . ?
F14 F4 B242 F16 126.7(14) . . . . ?
F14 F4 B242 F26 101(2) . . . . ?
F14 F6 F26 F16 -16(3) . . . . ?
F14 F6 F26 B242 22(3) . . . . ?
F14 F6 B242 F1 -68(3) . . . . ?
F14 F6 B242 F1AA 98(2) . . . . ?
F14 F6 B242 F4 -18(2) . . . . ?
F14 F6 B242 F16 -128(2) . . . . ?
F14 F6 B242 F26 -162(2) . . . . ?
F16 F1 F4 F14 -4.0(19) . . . . ?
F16 F1 F4 B242 22.9(15) . . . . ?
F16 F1 B242 F1AA 106.4(14) . . . . ?
F16 F1 B242 F4 -160.1(13) . . . . ?
F16 F1 B242 F6 -88(2) . . . . ?
F16 F1 B242 F14 -118.6(16) . . . . ?
F16 F1 B242 F26 -3.3(10) . . . . ?
F16 F26 B242 F1 3.7(11) . . . . ?
F16 F26 B242 F1AA -110.2(13) . . . . ?
F16 F26 B242 F4 35(2) . . . . ?
F16 F26 B242 F6 136.1(14) . . . . ?
F16 F26 B242 F14 126.8(15) . . . . ?
F26 F6 F14 F4 1(4) . . . . ?
F26 F6 F14 B242 -18(2) . . . . ?
F26 F6 B242 F1 94(2) . . . . ?
F26 F6 B242 F1AA -100.6(13) . . . . ?
F26 F6 B242 F4 143.7(14) . . . . ?
F26 F6 B242 F14 162(2) . . . . ?
F26 F6 B242 F16 33.4(11) . . . . ?
F26 F16 B242 F1 -175.5(14) . . . . ?
F26 F16 B242 F1AA 87.2(13) . . . . ?
F26 F16 B242 F4 -160.1(11) . . . . ?
F26 F16 B242 F6 -47.3(14) . . . . ?
F26 F16 B242 F14 -76.7(18) . . . . ?
B242 F1 F4 F14 -26.9(9) . . . . ?
B242 F1 F16 F26 6.0(18) . . . . ?
B242 F4 F14 F6 -22(3) . . . . ?
B242 F6 F14 F4 19(2) . . . . ?
B242 F6 F26 F16 -37.6(12) . . . . ?
B242 F16 F26 F6 31.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1519376'
_audit_update_record             
;
2016-11-26 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H54 Cu Ni P4 S2, 2(C2 H3 N), B F4'
_chemical_formula_sum            'C59 H60 B Cu F4 N2 Ni P4 S2'
_chemical_formula_weight         1194.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.202(5)
_cell_length_b                   12.646(5)
_cell_length_c                   19.879(8)
_cell_angle_alpha                87.047(4)
_cell_angle_beta                 81.675(4)
_cell_angle_gamma                66.275(3)
_cell_volume                     2778.5(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.491
_cell_measurement_theta_min      2.577
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25625
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.575
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6320
_reflns_number_total             9784
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9784
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C56 \\sim C57: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.90557(5) 0.04228(5) 0.23840(3) 0.02271(17) Uani 1 1 d . . . . .
Ni1 Ni 0.97199(5) -0.19612(5) 0.22888(3) 0.01938(16) Uani 1 1 d . . . . .
S1 S 1.03641(11) -0.08836(11) 0.15429(6) 0.0236(3) Uani 1 1 d . . . . .
S2 S 0.99055(11) -0.10480(11) 0.31648(6) 0.0243(3) Uani 1 1 d . . . . .
P1 P 0.91370(12) 0.21625(11) 0.25936(6) 0.0242(3) Uani 1 1 d . . . . .
P2 P 0.71117(11) 0.13622(11) 0.22111(6) 0.0222(3) Uani 1 1 d . . . . .
P3 P 0.90946(12) -0.30175(11) 0.30010(6) 0.0235(3) Uani 1 1 d . . . . .
P4 P 0.96311(11) -0.30120(11) 0.14838(6) 0.0224(3) Uani 1 1 d . . . . .
C1 C 1.1505(5) -0.1278(5) 0.3030(3) 0.0350(13) Uani 1 1 d . . . . .
H1A H 1.1671 -0.0968 0.3433 0.042 Uiso 1 1 calc R . . . .
H1B H 1.1991 -0.2121 0.3017 0.042 Uiso 1 1 calc R . . . .
C2 C 1.1960(5) -0.0774(5) 0.2416(3) 0.0436(15) Uani 1 1 d . . . . .
H2A H 1.2822 -0.0949 0.2436 0.052 Uiso 1 1 calc R . . . .
H2B H 1.1521 0.0076 0.2447 0.052 Uiso 1 1 calc R . . . .
C3 C 1.1870(4) -0.1144(5) 0.1733(3) 0.0364(14) Uani 1 1 d . . . . .
H3A H 1.2371 -0.1983 0.1683 0.044 Uiso 1 1 calc R . . . .
H3B H 1.2231 -0.0747 0.1385 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8523(5) -0.3870(5) 0.2550(2) 0.0307(12) Uani 1 1 d . . . . .
H4A H 0.8548 -0.4560 0.2817 0.037 Uiso 1 1 calc R . . . .
H4B H 0.7677 -0.3404 0.2476 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9335(5) -0.4233(4) 0.1869(2) 0.0303(12) Uani 1 1 d . . . . .
H5A H 0.8936 -0.4508 0.1559 0.036 Uiso 1 1 calc R . . . .
H5B H 1.0108 -0.4876 0.1939 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7746(4) 0.3209(4) 0.2294(3) 0.0285(12) Uani 1 1 d . . . . .
H6A H 0.7545 0.3985 0.2481 0.034 Uiso 1 1 calc R . . . .
H6B H 0.7870 0.3252 0.1792 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6702(4) 0.2829(4) 0.2525(2) 0.0280(12) Uani 1 1 d . . . . .
H7A H 0.5962 0.3367 0.2345 0.034 Uiso 1 1 calc R . . . .
H7B H 0.6535 0.2846 0.3028 0.034 Uiso 1 1 calc R . . . .
C8 C 1.1518(4) -0.4230(4) 0.3154(2) 0.0259(12) Uani 1 1 d . . . . .
H8 H 1.1672 -0.3752 0.2801 0.031 Uiso 1 1 calc R . . . .
C9 C 1.2468(5) -0.5047(5) 0.3437(3) 0.0347(13) Uani 1 1 d . . . . .
H9 H 1.3273 -0.5140 0.3272 0.042 Uiso 1 1 calc R . . . .
C10 C 1.2254(5) -0.5736(5) 0.3961(3) 0.0366(14) Uani 1 1 d . . . . .
H10 H 1.2906 -0.6282 0.4168 0.044 Uiso 1 1 calc R . . . .
C11 C 1.1091(5) -0.5620(4) 0.4178(3) 0.0365(14) Uani 1 1 d . . . . .
H11 H 1.0944 -0.6108 0.4527 0.044 Uiso 1 1 calc R . . . .
C12 C 1.0136(5) -0.4808(4) 0.3898(2) 0.0328(13) Uani 1 1 d . . . . .
H12 H 0.9334 -0.4729 0.4056 0.039 Uiso 1 1 calc R . . . .
C13 C 1.0349(4) -0.4097(4) 0.3377(2) 0.0224(11) Uani 1 1 d . . . . .
C14 C 0.8281(5) -0.2202(4) 0.4332(2) 0.0280(12) Uani 1 1 d . . . . .
H14 H 0.9110 -0.2403 0.4366 0.034 Uiso 1 1 calc R . . . .
C15 C 0.7945(4) -0.2381(4) 0.3720(2) 0.0261(12) Uani 1 1 d . . . . .
C16 C 0.6734(5) -0.2068(5) 0.3679(3) 0.0434(15) Uani 1 1 d . . . . .
H16 H 0.6487 -0.2179 0.3266 0.052 Uiso 1 1 calc R . . . .
C17 C 0.5881(5) -0.1598(6) 0.4236(3) 0.0495(16) Uani 1 1 d . . . . .
H17 H 0.5050 -0.1382 0.4202 0.059 Uiso 1 1 calc R . . . .
C18 C 0.6220(5) -0.1437(5) 0.4841(3) 0.0423(15) Uani 1 1 d . . . . .
H18 H 0.5626 -0.1121 0.5223 0.051 Uiso 1 1 calc R . . . .
C19 C 0.7426(5) -0.1737(5) 0.4889(3) 0.0346(13) Uani 1 1 d . . . . .
H19 H 0.7665 -0.1623 0.5304 0.041 Uiso 1 1 calc R . . . .
C20 C 1.2117(5) -0.4005(4) 0.1112(3) 0.0295(12) Uani 1 1 d . . . . .
H20 H 1.2156 -0.3792 0.1556 0.035 Uiso 1 1 calc R . . . .
C21 C 1.3173(5) -0.4610(5) 0.0692(3) 0.0352(13) Uani 1 1 d . . . . .
H21 H 1.3931 -0.4815 0.0849 0.042 Uiso 1 1 calc R . . . .
C22 C 1.3127(5) -0.4914(5) 0.0044(3) 0.0392(14) Uani 1 1 d . . . . .
H22 H 1.3853 -0.5323 -0.0248 0.047 Uiso 1 1 calc R . . . .
C23 C 1.2030(5) -0.4626(5) -0.0178(3) 0.0402(14) Uani 1 1 d . . . . .
H23 H 1.2000 -0.4834 -0.0626 0.048 Uiso 1 1 calc R . . . .
C24 C 1.0959(5) -0.4033(4) 0.0246(2) 0.0323(13) Uani 1 1 d . . . . .
H24 H 1.0203 -0.3853 0.0091 0.039 Uiso 1 1 calc R . . . .
C25 C 1.0996(4) -0.3703(4) 0.0896(2) 0.0237(11) Uani 1 1 d . . . . .
C26 C 0.7376(5) -0.2451(5) 0.1052(3) 0.0429(15) Uani 1 1 d . . . . .
H26 H 0.7275 -0.3002 0.1370 0.051 Uiso 1 1 calc R . . . .
C27 C 0.8433(4) -0.2260(4) 0.0966(2) 0.0286(12) Uani 1 1 d . . . . .
C28 C 0.8564(6) -0.1448(5) 0.0506(3) 0.0433(15) Uani 1 1 d . . . . .
H28 H 0.9279 -0.1305 0.0458 0.052 Uiso 1 1 calc R . . . .
C29 C 0.7656(7) -0.0841(5) 0.0116(3) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.7751 -0.0289 -0.0204 0.074 Uiso 1 1 calc R . . . .
C30 C 0.6618(7) -0.1042(6) 0.0193(4) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.6003 -0.0639 -0.0081 0.080 Uiso 1 1 calc R . . . .
C31 C 0.6467(6) -0.1816(7) 0.0661(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.5732 -0.1924 0.0722 0.077 Uiso 1 1 calc R . . . .
C32 C 0.5861(4) 0.0976(4) 0.2564(2) 0.0236(11) Uani 1 1 d . . . . .
C33 C 0.5840(5) -0.0017(5) 0.2310(3) 0.0345(13) Uani 1 1 d . . . . .
H33 H 0.6475 -0.0476 0.1978 0.041 Uiso 1 1 calc R . . . .
C34 C 0.4891(5) -0.0339(5) 0.2540(3) 0.0420(15) Uani 1 1 d . . . . .
H34 H 0.4864 -0.1004 0.2354 0.050 Uiso 1 1 calc R . . . .
C35 C 0.3982(5) 0.0303(5) 0.3041(3) 0.0416(15) Uani 1 1 d . . . . .
H35 H 0.3345 0.0071 0.3211 0.050 Uiso 1 1 calc R . . . .
C36 C 0.4019(5) 0.1277(5) 0.3286(3) 0.0355(14) Uani 1 1 d . . . . .
H36 H 0.3391 0.1727 0.3624 0.043 Uiso 1 1 calc R . . . .
C37 C 0.4939(5) 0.1622(5) 0.3056(2) 0.0315(13) Uani 1 1 d . . . . .
H37 H 0.4942 0.2303 0.3234 0.038 Uiso 1 1 calc R . . . .
C38 C 0.5486(5) 0.2332(5) 0.0480(2) 0.0338(13) Uani 1 1 d . . . . .
H38 H 0.4694 0.2580 0.0361 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6428(5) 0.2261(5) -0.0009(3) 0.0350(13) Uani 1 1 d . . . . .
H39 H 0.6287 0.2474 -0.0464 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7588(5) 0.1878(5) 0.0160(3) 0.0350(13) Uani 1 1 d . . . . .
H40 H 0.8242 0.1823 -0.0180 0.042 Uiso 1 1 calc R . . . .
C41 C 0.7795(5) 0.1574(4) 0.0826(2) 0.0269(12) Uani 1 1 d . . . . .
H41 H 0.8592 0.1301 0.0940 0.032 Uiso 1 1 calc R . . . .
C42 C 0.6836(4) 0.1670(4) 0.1322(2) 0.0243(11) Uani 1 1 d . . . . .
C43 C 0.5683(5) 0.2046(5) 0.1142(3) 0.0331(13) Uani 1 1 d . . . . .
H43 H 0.5023 0.2107 0.1479 0.040 Uiso 1 1 calc R . . . .
C44 C 0.9727(5) 0.1722(5) 0.3904(3) 0.0352(13) Uani 1 1 d . . . . .
H44 H 1.0307 0.1008 0.3714 0.042 Uiso 1 1 calc R . . . .
C45 C 0.9629(5) 0.1934(5) 0.4588(3) 0.0407(15) Uani 1 1 d . . . . .
H45 H 1.0142 0.1368 0.4864 0.049 Uiso 1 1 calc R . . . .
C46 C 0.8798(5) 0.2952(6) 0.4871(3) 0.0428(15) Uani 1 1 d . . . . .
H46 H 0.8739 0.3098 0.5342 0.051 Uiso 1 1 calc R . . . .
C47 C 0.8042(5) 0.3773(5) 0.4472(3) 0.0409(15) Uani 1 1 d . . . . .
H47 H 0.7458 0.4477 0.4672 0.049 Uiso 1 1 calc R . . . .
C48 C 0.8131(5) 0.3576(5) 0.3778(3) 0.0345(13) Uani 1 1 d . . . . .
H48 H 0.7613 0.4143 0.3505 0.041 Uiso 1 1 calc R . . . .
C49 C 0.8992(4) 0.2533(4) 0.3487(2) 0.0255(11) Uani 1 1 d . . . . .
C50 C 1.0314(4) 0.2612(4) 0.2172(2) 0.0245(11) Uani 1 1 d . . . . .
C51 C 1.1093(4) 0.2843(4) 0.2522(3) 0.0299(12) Uani 1 1 d . . . . .
H51 H 1.0993 0.2829 0.3005 0.036 Uiso 1 1 calc R . . . .
C52 C 1.2024(5) 0.3097(5) 0.2164(3) 0.0362(13) Uani 1 1 d . . . . .
H52 H 1.2570 0.3237 0.2405 0.043 Uiso 1 1 calc R . . . .
C53 C 1.2162(5) 0.3148(5) 0.1472(3) 0.0364(14) Uani 1 1 d . . . . .
H53 H 1.2787 0.3344 0.1235 0.044 Uiso 1 1 calc R . . . .
C54 C 1.1400(5) 0.2916(5) 0.1118(3) 0.0363(13) Uani 1 1 d . . . . .
H54 H 1.1502 0.2942 0.0635 0.044 Uiso 1 1 calc R . . . .
C55 C 1.0484(5) 0.2644(5) 0.1464(3) 0.0331(13) Uani 1 1 d . . . . .
H55 H 0.9962 0.2475 0.1217 0.040 Uiso 1 1 calc R . . . .
N1 N 0.5046(6) 0.3969(7) 0.4286(4) 0.095(2) Uani 1 1 d . U . . .
C56 C 0.4513(7) 0.6240(6) 0.4074(4) 0.078(2) Uani 1 1 d . U . . .
H56A H 0.5064 0.6351 0.3694 0.117 Uiso 1 1 calc GR . . . .
H56B H 0.4601 0.6563 0.4490 0.117 Uiso 1 1 calc GR . . . .
H56C H 0.3679 0.6633 0.3977 0.117 Uiso 1 1 calc GR . . . .
C57 C 0.4804(7) 0.5005(9) 0.4164(4) 0.081(2) Uani 1 1 d . U . . .
N2 N 0.7528(5) 0.0713(5) 0.5502(3) 0.0605(15) Uani 1 1 d . . . . .
C58 C 0.7089(5) 0.1048(5) 0.4262(3) 0.0471(16) Uani 1 1 d . . . . .
H58A H 0.7833 0.0939 0.3957 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.6489 0.1837 0.4217 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.6769 0.0496 0.4143 0.071 Uiso 1 1 calc GR . . . .
C59 C 0.7347(5) 0.0861(5) 0.4957(3) 0.0389(14) Uani 1 1 d . . . . .
F1 F 0.4694(4) 0.7158(5) 0.1662(3) 0.148(3) Uani 1 1 d . . . . .
F2 F 0.5945(6) 0.5441(4) 0.1615(3) 0.162(3) Uani 1 1 d . . . . .
F3 F 0.4293(5) 0.5871(5) 0.2339(2) 0.1193(19) Uani 1 1 d . . . . .
F4 F 0.5722(6) 0.6383(7) 0.2489(3) 0.171(3) Uani 1 1 d . . . . .
B1 B 0.5142(7) 0.6195(6) 0.2041(4) 0.0443(18) 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
Cu1 Ni1 2.7983(14) . ?
Cu1 S1 2.3373(15) . ?
Cu1 S2 2.3580(15) . ?
Cu1 P1 2.3034(16) . ?
Cu1 P2 2.2544(16) . ?
Ni1 S1 2.2337(14) . ?
Ni1 S2 2.2246(14) . ?
Ni1 P3 2.1642(14) . ?
Ni1 P4 2.1736(15) . ?
S1 C3 1.825(5) . ?
S2 C1 1.835(5) . ?
P1 C6 1.841(5) . ?
P1 C49 1.826(5) . ?
P1 C50 1.830(5) . ?
P2 C7 1.833(5) . ?
P2 C32 1.820(5) . ?
P2 C42 1.840(5) . ?
P3 C4 1.827(5) . ?
P3 C13 1.819(5) . ?
P3 C15 1.812(5) . ?
P4 C5 1.829(5) . ?
P4 C25 1.809(5) . ?
P4 C27 1.821(5) . ?
C1 C2 1.487(7) . ?
C2 C3 1.490(7) . ?
C4 C5 1.527(7) . ?
C6 C7 1.538(6) . ?
C8 C9 1.376(7) . ?
C8 C13 1.375(6) . ?
C9 C10 1.387(7) . ?
C10 C11 1.373(7) . ?
C11 C12 1.375(7) . ?
C12 C13 1.401(6) . ?
C14 C15 1.396(7) . ?
C14 C19 1.377(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.377(7) . ?
C17 C18 1.376(8) . ?
C18 C19 1.381(7) . ?
C20 C21 1.380(7) . ?
C20 C25 1.389(7) . ?
C21 C22 1.379(7) . ?
C22 C23 1.372(8) . ?
C23 C24 1.392(7) . ?
C24 C25 1.392(6) . ?
C26 C27 1.391(7) . ?
C26 C31 1.396(8) . ?
C27 C28 1.381(7) . ?
C28 C29 1.387(8) . ?
C29 C30 1.375(10) . ?
C30 C31 1.363(10) . ?
C32 C33 1.390(7) . ?
C32 C37 1.382(7) . ?
C33 C34 1.387(7) . ?
C34 C35 1.384(8) . ?
C35 C36 1.367(8) . ?
C36 C37 1.373(7) . ?
C38 C39 1.370(7) . ?
C38 C43 1.376(7) . ?
C39 C40 1.385(7) . ?
C40 C41 1.388(7) . ?
C41 C42 1.386(6) . ?
C42 C43 1.387(7) . ?
C44 C45 1.379(7) . ?
C44 C49 1.390(7) . ?
C45 C46 1.365(8) . ?
C46 C47 1.384(8) . ?
C47 C48 1.395(7) . ?
C48 C49 1.401(7) . ?
C50 C51 1.382(7) . ?
C50 C55 1.393(7) . ?
C51 C52 1.391(7) . ?
C52 C53 1.363(7) . ?
C53 C54 1.370(7) . ?
C54 C55 1.380(7) . ?
N1 C57 1.241(10) . ?
C56 C57 1.463(11) . ?
N2 C59 1.128(7) . ?
C58 C59 1.448(8) . ?
F1 B1 1.356(8) . ?
F2 B1 1.295(8) . ?
F3 B1 1.315(8) . ?
F4 B1 1.300(8) . ?

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
S1 Cu1 Ni1 50.59(4) . . ?
S1 Cu1 S2 85.99(5) . . ?
S2 Cu1 Ni1 50.23(4) . . ?
P1 Cu1 Ni1 160.46(4) . . ?
P1 Cu1 S1 123.59(5) . . ?
P1 Cu1 S2 114.80(5) . . ?
P2 Cu1 Ni1 109.52(4) . . ?
P2 Cu1 S1 117.26(5) . . ?
P2 Cu1 S2 129.60(5) . . ?
P2 Cu1 P1 89.76(5) . . ?
S1 Ni1 Cu1 53.95(4) . . ?
S2 Ni1 Cu1 54.56(4) . . ?
S2 Ni1 S1 91.81(6) . . ?
P3 Ni1 Cu1 126.61(5) . . ?
P3 Ni1 S1 179.28(5) . . ?
P3 Ni1 S2 88.91(6) . . ?
P3 Ni1 P4 87.24(6) . . ?
P4 Ni1 Cu1 131.08(5) . . ?
P4 Ni1 S1 92.04(6) . . ?
P4 Ni1 S2 174.34(6) . . ?
Ni1 S1 Cu1 75.46(5) . . ?
C3 S1 Cu1 104.25(18) . . ?
C3 S1 Ni1 104.75(18) . . ?
Ni1 S2 Cu1 75.21(5) . . ?
C1 S2 Cu1 102.91(17) . . ?
C1 S2 Ni1 103.62(18) . . ?
C6 P1 Cu1 102.18(16) . . ?
C49 P1 Cu1 115.99(16) . . ?
C49 P1 C6 104.9(2) . . ?
C49 P1 C50 104.2(2) . . ?
C50 P1 Cu1 123.58(16) . . ?
C50 P1 C6 103.8(2) . . ?
C7 P2 Cu1 103.74(16) . . ?
C7 P2 C42 100.3(2) . . ?
C32 P2 Cu1 126.15(16) . . ?
C32 P2 C7 105.3(2) . . ?
C32 P2 C42 101.7(2) . . ?
C42 P2 Cu1 116.39(16) . . ?
C4 P3 Ni1 109.91(17) . . ?
C13 P3 Ni1 110.66(16) . . ?
C13 P3 C4 103.9(2) . . ?
C15 P3 Ni1 121.31(16) . . ?
C15 P3 C4 105.2(2) . . ?
C15 P3 C13 104.4(2) . . ?
C5 P4 Ni1 108.68(16) . . ?
C25 P4 Ni1 116.93(16) . . ?
C25 P4 C5 103.1(2) . . ?
C25 P4 C27 106.3(2) . . ?
C27 P4 Ni1 114.30(16) . . ?
C27 P4 C5 106.5(2) . . ?
C2 C1 S2 118.6(4) . . ?
C1 C2 C3 118.6(5) . . ?
C2 C3 S1 117.3(4) . . ?
C5 C4 P3 107.1(3) . . ?
C4 C5 P4 110.2(3) . . ?
C7 C6 P1 109.5(3) . . ?
C6 C7 P2 109.5(3) . . ?
C13 C8 C9 120.7(5) . . ?
C8 C9 C10 120.2(5) . . ?
C11 C10 C9 119.3(5) . . ?
C12 C11 C10 120.9(5) . . ?
C11 C12 C13 119.8(5) . . ?
C8 C13 P3 120.7(4) . . ?
C8 C13 C12 119.0(5) . . ?
C12 C13 P3 120.3(4) . . ?
C19 C14 C15 120.9(5) . . ?
C14 C15 P3 119.8(4) . . ?
C16 C15 P3 121.6(4) . . ?
C16 C15 C14 118.6(5) . . ?
C17 C16 C15 120.3(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 119.7(5) . . ?
C14 C19 C18 119.7(5) . . ?
C21 C20 C25 121.2(5) . . ?
C22 C21 C20 119.9(5) . . ?
C23 C22 C21 119.8(5) . . ?
C22 C23 C24 120.7(5) . . ?
C23 C24 C25 119.9(5) . . ?
C20 C25 P4 119.8(4) . . ?
C20 C25 C24 118.5(5) . . ?
C24 C25 P4 121.4(4) . . ?
C27 C26 C31 118.6(6) . . ?
C26 C27 P4 121.0(4) . . ?
C28 C27 P4 118.8(4) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 120.2(6) . . ?
C30 C29 C28 119.7(7) . . ?
C31 C30 C29 120.4(6) . . ?
C30 C31 C26 120.9(7) . . ?
C33 C32 P2 117.0(4) . . ?
C37 C32 P2 123.8(4) . . ?
C37 C32 C33 119.2(4) . . ?
C32 C33 C34 120.0(5) . . ?
C35 C34 C33 120.3(5) . . ?
C36 C35 C34 118.8(5) . . ?
C35 C36 C37 121.8(5) . . ?
C36 C37 C32 119.9(5) . . ?
C39 C38 C43 120.2(5) . . ?
C38 C39 C40 120.0(5) . . ?
C39 C40 C41 120.0(5) . . ?
C42 C41 C40 119.9(5) . . ?
C41 C42 P2 119.2(4) . . ?
C41 C42 C43 119.3(5) . . ?
C43 C42 P2 121.5(4) . . ?
C38 C43 C42 120.6(5) . . ?
C45 C44 C49 121.2(5) . . ?
C46 C45 C44 120.3(6) . . ?
C45 C46 C47 120.0(5) . . ?
C46 C47 C48 120.5(6) . . ?
C47 C48 C49 119.4(5) . . ?
C44 C49 P1 118.5(4) . . ?
C44 C49 C48 118.6(5) . . ?
C48 C49 P1 122.9(4) . . ?
C51 C50 P1 122.9(4) . . ?
C51 C50 C55 118.7(5) . . ?
C55 C50 P1 118.3(4) . . ?
C50 C51 C52 119.7(5) . . ?
C53 C52 C51 120.9(5) . . ?
C52 C53 C54 120.1(5) . . ?
C53 C54 C55 119.7(5) . . ?
C54 C55 C50 120.9(5) . . ?
N1 C57 C56 175.8(9) . . ?
N2 C59 C58 178.7(6) . . ?
F2 B1 F1 104.0(7) . . ?
F2 B1 F3 113.9(7) . . ?
F2 B1 F4 106.6(7) . . ?
F3 B1 F1 112.3(6) . . ?
F4 B1 F1 109.0(7) . . ?
F4 B1 F3 110.6(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1519375'
_audit_update_record             
;
2016-11-26 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H54 Cu Ni P4 S2, B F4'
_chemical_formula_sum            'C59 H54 B Cu F4 Ni P4 S2'
_chemical_formula_weight         1160.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.637(4)
_cell_length_b                   14.059(5)
_cell_length_c                   19.665(7)
_cell_angle_alpha                87.551(3)
_cell_angle_beta                 77.012(3)
_cell_angle_gamma                83.794(3)
_cell_volume                     3116.1(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.555
_cell_measurement_theta_min      2.252
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       solid
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5175
_reflns_number_total             10763
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      0.687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1666P)²+0.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.2039
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B1-F1
 1.31 with sigma of 0.01
 B1-F4
 1.31 with sigma of 0.01
 B1-F3
 1.31 with sigma of 0.01
 B1-F2
 1.31 with sigma of 0.01
 F1-F4
 2.2 with sigma of 0.01
 F1-F3
 2.2 with sigma of 0.01
 F3-F4
 2.2 with sigma of 0.01
 F2-F4
 2.2 with sigma of 0.01
 F2-F1
 2.2 with sigma of 0.01
 F2-F3
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C46(H46A,H46B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.2568(6) -0.0112(5) 0.8627(3) 0.0441(18) Uani 1 d . . . .
H1A H 0.2545 -0.0800 0.8757 0.053 Uiso 1 calc . . R .
H1B H 0.2030 0.0254 0.9012 0.053 Uiso 1 calc . . R .
C2 C 0.2078(6) 0.0069(5) 0.7974(4) 0.0420(17) Uani 1 d . . . .
H2A H 0.1242 -0.0079 0.8090 0.050 Uiso 1 calc . . R .
H2B H 0.2072 0.0761 0.7858 0.050 Uiso 1 calc . . R .
C3 C 0.2700(6) -0.0469(5) 0.7332(4) 0.0431(18) Uani 1 d . . . .
H3A H 0.2230 -0.0328 0.6972 0.052 Uiso 1 calc . . R .
H3B H 0.2702 -0.1162 0.7445 0.052 Uiso 1 calc . . R .
C4 C 0.1040(10) 0.2512(6) 0.9589(4) 0.072(3) Uani 1 d . . . .
H4 H 0.1114 0.2419 1.0059 0.086 Uiso 1 calc . . R .
C5 C -0.0054(8) 0.2607(6) 0.9442(6) 0.068(3) Uani 1 d . . . .
H5 H -0.0741 0.2611 0.9810 0.081 Uiso 1 calc . . R .
C6 C -0.0163(8) 0.2696(7) 0.8772(6) 0.080(3) Uani 1 d . . . .
H6 H -0.0930 0.2725 0.8674 0.096 Uiso 1 calc . . R .
C7 C 0.0810(6) 0.2745(6) 0.8227(4) 0.052(2) Uani 1 d . . . .
H7 H 0.0709 0.2821 0.7761 0.062 Uiso 1 calc . . R .
C8 C 0.1942(6) 0.2682(5) 0.8361(3) 0.0384(16) Uani 1 d . . . .
C9 C 0.2072(7) 0.2551(5) 0.9048(4) 0.050(2) Uani 1 d . . . .
H9 H 0.2836 0.2489 0.9151 0.061 Uiso 1 calc . . R .
C10 C 0.2383(6) 0.4119(5) 0.6915(4) 0.0441(18) Uani 1 d . . . .
H10 H 0.2326 0.4484 0.7319 0.053 Uiso 1 calc . . R .
C11 C 0.2071(7) 0.4551(6) 0.6335(4) 0.057(2) Uani 1 d . . . .
H11 H 0.1807 0.5215 0.6340 0.069 Uiso 1 calc . . R .
C12 C 0.2138(7) 0.4027(7) 0.5737(4) 0.059(2) Uani 1 d . . . .
H12 H 0.1925 0.4329 0.5335 0.071 Uiso 1 calc . . R .
C13 C 0.2516(7) 0.3074(7) 0.5742(4) 0.063(2) Uani 1 d . . . .
H13 H 0.2561 0.2712 0.5338 0.076 Uiso 1 calc . . R .
C14 C 0.2840(6) 0.2619(5) 0.6326(3) 0.0411(17) Uani 1 d . . . .
H14 H 0.3096 0.1954 0.6323 0.049 Uiso 1 calc . . R .
C15 C 0.2781(5) 0.3155(5) 0.6914(3) 0.0310(15) Uani 1 d . . . .
C16 C 0.3855(6) 0.4201(5) 0.8246(3) 0.0376(17) Uani 1 d . . . .
H16 H 0.3030 0.4367 0.8419 0.045 Uiso 1 calc . . R .
C17 C 0.4631(7) 0.4782(5) 0.8382(3) 0.0425(18) Uani 1 d . . . .
H17 H 0.4350 0.5337 0.8654 0.051 Uiso 1 calc . . R .
C18 C 0.5837(7) 0.4565(5) 0.8122(4) 0.0476(19) Uani 1 d . . . .
H18 H 0.6382 0.4973 0.8213 0.057 Uiso 1 calc . . R .
C19 C 0.6250(6) 0.3748(5) 0.7728(3) 0.0373(16) Uani 1 d . . . .
H19 H 0.7077 0.3607 0.7547 0.045 Uiso 1 calc . . R .
C20 C 0.5457(6) 0.3130(4) 0.7595(3) 0.0322(15) Uani 1 d . . . .
C21 C 0.4227(6) 0.3360(4) 0.7858(3) 0.0307(15) Uani 1 d . . . .
C22 C 0.7529(5) 0.1798(4) 0.7078(3) 0.0314(15) Uani 1 d . . . .
C23 C 0.8367(6) 0.2170(6) 0.6557(4) 0.053(2) Uani 1 d . . . .
H23 H 0.8122 0.2595 0.6216 0.064 Uiso 1 calc . . R .
C24 C 0.9569(6) 0.1928(6) 0.6523(4) 0.058(2) Uani 1 d . . . .
H24 H 1.0144 0.2181 0.6159 0.070 Uiso 1 calc . . R .
C25 C 0.9914(6) 0.1328(6) 0.7014(4) 0.055(2) Uani 1 d . . . .
H25 H 1.0733 0.1158 0.6997 0.066 Uiso 1 calc . . R .
C26 C 0.9067(7) 0.0968(6) 0.7540(5) 0.065(2) Uani 1 d . . . .
H26 H 0.9313 0.0556 0.7887 0.078 Uiso 1 calc . . R .
C27 C 0.7892(6) 0.1187(6) 0.7575(4) 0.050(2) Uani 1 d . . . .
H27 H 0.7323 0.0923 0.7937 0.060 Uiso 1 calc . . R .
C28 C 0.5893(5) 0.1596(5) 0.5765(3) 0.0334(15) Uani 1 d . . . .
H28 H 0.5903 0.0953 0.5935 0.040 Uiso 1 calc . . R .
C29 C 0.5872(6) 0.1787(5) 0.5072(3) 0.0424(18) Uani 1 d . . . .
H29 H 0.5888 0.1279 0.4766 0.051 Uiso 1 calc . . R .
C30 C 0.5827(7) 0.2733(5) 0.4826(4) 0.0481(19) Uani 1 d . . . .
H30 H 0.5773 0.2872 0.4357 0.058 Uiso 1 calc . . R .
C31 C 0.5861(7) 0.3448(5) 0.5253(4) 0.055(2) Uani 1 d . . . .
H31 H 0.5867 0.4089 0.5078 0.065 Uiso 1 calc . . R .
C32 C 0.5888(6) 0.3253(5) 0.5955(4) 0.0406(17) Uani 1 d . . . .
H32 H 0.5897 0.3766 0.6253 0.049 Uiso 1 calc . . R .
C33 C 0.5902(5) 0.2332(4) 0.6220(3) 0.0289(14) Uani 1 d . . . .
C34 C 0.7107(6) -0.1053(4) 0.6169(3) 0.0335(15) Uani 1 d . . . .
C35 C 0.6673(7) -0.1119(5) 0.5573(3) 0.0413(17) Uani 1 d . . . .
H35 H 0.6024 -0.1482 0.5590 0.050 Uiso 1 calc . . R .
C36 C 0.7168(8) -0.0668(5) 0.4957(4) 0.052(2) Uani 1 d . . . .
H36 H 0.6861 -0.0729 0.4554 0.063 Uiso 1 calc . . R .
C37 C 0.8084(8) -0.0140(5) 0.4920(4) 0.056(2) Uani 1 d . . . .
H37 H 0.8433 0.0159 0.4492 0.067 Uiso 1 calc . . R .
C38 C 0.8510(7) -0.0040(5) 0.5521(4) 0.054(2) Uani 1 d . . . .
H38 H 0.9140 0.0343 0.5506 0.065 Uiso 1 calc . . R .
C39 C 0.8022(6) -0.0490(5) 0.6129(4) 0.0402(17) Uani 1 d . . . .
H39 H 0.8319 -0.0415 0.6534 0.048 Uiso 1 calc . . R .
C40 C 0.5815(6) -0.2658(4) 0.6755(3) 0.0330(15) Uani 1 d . . . .
C41 C 0.4668(6) -0.2827(5) 0.7097(3) 0.0351(16) Uani 1 d . . . .
H41 H 0.4195 -0.2372 0.7414 0.042 Uiso 1 calc . . R .
C42 C 0.4217(7) -0.3669(5) 0.6973(3) 0.0416(17) Uani 1 d . . . .
H42 H 0.3437 -0.3788 0.7208 0.050 Uiso 1 calc . . R .
C43 C 0.4890(7) -0.4325(5) 0.6514(4) 0.0422(17) Uani 1 d . . . .
H43 H 0.4573 -0.4889 0.6423 0.051 Uiso 1 calc . . R .
C44 C 0.6042(7) -0.4160(5) 0.6183(4) 0.0468(19) Uani 1 d . . . .
H44 H 0.6516 -0.4621 0.5872 0.056 Uiso 1 calc . . R .
C45 C 0.6502(6) -0.3336(5) 0.6301(3) 0.0389(17) Uani 1 d . . . .
H45 H 0.7290 -0.3231 0.6072 0.047 Uiso 1 calc . . R .
C46 C 0.7663(6) -0.2158(5) 0.7350(3) 0.0399(17) Uani 1 d . . . .
H46A H 0.8095 -0.2705 0.7068 0.048 Uiso 1 calc . . R .
H46B H 0.8227 -0.1684 0.7368 0.048 Uiso 1 calc . . R .
C47 C 0.7094(6) -0.2496(5) 0.8088(3) 0.0394(17) Uani 1 d . . . .
H47A H 0.7715 -0.2724 0.8346 0.047 Uiso 1 calc . . R .
H47B H 0.6613 -0.3029 0.8067 0.047 Uiso 1 calc . . R .
C48 C 0.5217(6) -0.2025(4) 0.9267(3) 0.0343(16) Uani 1 d . . . .
C49 C 0.4298(6) -0.2489(5) 0.9148(4) 0.0422(17) Uani 1 d . . . .
H49 H 0.4135 -0.2460 0.8695 0.051 Uiso 1 calc . . R .
C50 C 0.3610(7) -0.2995(5) 0.9674(4) 0.051(2) Uani 1 d . . . .
H50 H 0.2993 -0.3325 0.9581 0.061 Uiso 1 calc . . R .
C51 C 0.3834(8) -0.3017(6) 1.0352(4) 0.059(2) Uani 1 d . . . .
H51 H 0.3375 -0.3366 1.0721 0.070 Uiso 1 calc . . R .
C52 C 0.4735(7) -0.2521(6) 1.0470(4) 0.060(2) Uani 1 d . . . .
H52 H 0.4884 -0.2522 1.0926 0.072 Uiso 1 calc . . R .
C53 C 0.5413(6) -0.2031(5) 0.9943(4) 0.0473(19) Uani 1 d . . . .
H53 H 0.6022 -0.1691 1.0036 0.057 Uiso 1 calc . . R .
C54 C 0.8329(6) -0.1134(5) 0.8816(3) 0.0390(17) Uani 1 d . . . .
H54 H 0.8645 -0.1698 0.8561 0.047 Uiso 1 calc . . R .
C55 C 0.7142(5) -0.0824(5) 0.8891(3) 0.0309(15) Uani 1 d . . . .
C56 C 0.6687(6) -0.0014(5) 0.9270(3) 0.0416(17) Uani 1 d . . . .
H56 H 0.5869 0.0204 0.9333 0.050 Uiso 1 calc . . R .
C57 C 0.7417(7) 0.0485(5) 0.9561(4) 0.0469(19) Uani 1 d . . . .
H57 H 0.7103 0.1045 0.9821 0.056 Uiso 1 calc . . R .
C58 C 0.8599(7) 0.0162(6) 0.9471(4) 0.0444(18) Uani 1 d . . . .
H58 H 0.9099 0.0507 0.9668 0.053 Uiso 1 calc . . R .
C59 C 0.9068(7) -0.0645(6) 0.9103(4) 0.0466(19) Uani 1 d . . . .
H59 H 0.9885 -0.0865 0.9045 0.056 Uiso 1 calc . . R .
Cu1 Cu 0.44360(7) 0.11323(5) 0.75515(4) 0.0303(2) Uani 1 d . . . .
Ni1 Ni 0.52335(7) -0.07525(5) 0.77669(4) 0.0273(2) Uani 1 d . . . .
P1 P 0.32458(14) 0.25547(12) 0.76551(9) 0.0304(4) Uani 1 d . . . .
P2 P 0.59297(14) 0.20211(11) 0.71191(8) 0.0283(4) Uani 1 d . . . .
P3 P 0.61539(15) -0.14738(12) 0.85284(8) 0.0309(4) Uani 1 d . . . .
P4 P 0.64464(15) -0.16170(12) 0.69794(9) 0.0318(4) Uani 1 d . . . .
S1 S 0.42283(14) -0.02235(11) 0.69505(8) 0.0319(4) Uani 1 d . . . .
S2 S 0.40755(14) 0.01930(11) 0.85742(8) 0.0304(4) Uani 1 d . . . .
B1 B 0.1402(9) -0.3340(7) 0.8471(6) 0.1590(18) Uani 1 d . . D U
F1 F 0.0267(5) -0.2998(5) 0.8691(4) 0.160(2) Uani 1 d . . D U
F2 F 0.2125(6) -0.2650(4) 0.8291(4) 0.1549(19) Uani 1 d . . D U
F3 F 0.1687(6) -0.3909(5) 0.9013(4) 0.167(2) Uani 1 d . . D U
F4 F 0.1552(6) -0.3969(5) 0.7966(4) 0.1546(19) Uani 1 d . . D 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
C1 C2 1.519(9) . ?
C1 S2 1.831(7) . ?
C2 C3 1.498(9) . ?
C3 S1 1.832(7) . ?
C4 C5 1.359(12) . ?
C4 C9 1.419(11) . ?
C5 C6 1.353(13) . ?
C6 C7 1.378(11) . ?
C7 C8 1.394(10) . ?
C8 C9 1.395(9) . ?
C8 P1 1.810(7) . ?
C10 C11 1.372(10) . ?
C10 C15 1.384(9) . ?
C11 C12 1.397(11) . ?
C12 C13 1.365(11) . ?
C13 C14 1.398(10) . ?
C14 C15 1.392(9) . ?
C15 P1 1.810(6) . ?
C16 C17 1.358(9) . ?
C16 C21 1.409(8) . ?
C17 C18 1.386(10) . ?
C18 C19 1.393(9) . ?
C19 C20 1.406(9) . ?
C20 C21 1.415(9) . ?
C20 P2 1.822(7) . ?
C21 P1 1.808(6) . ?
C22 C23 1.374(9) . ?
C22 C27 1.379(9) . ?
C22 P2 1.838(6) . ?
C23 C24 1.391(10) . ?
C24 C25 1.355(10) . ?
C25 C26 1.380(10) . ?
C26 C27 1.356(10) . ?
C28 C29 1.382(9) . ?
C28 C33 1.399(8) . ?
C29 C30 1.395(10) . ?
C30 C31 1.347(9) . ?
C31 C32 1.403(9) . ?
C32 C33 1.375(9) . ?
C33 P2 1.809(6) . ?
C34 C35 1.386(9) . ?
C34 C39 1.381(9) . ?
C34 P4 1.797(6) . ?
C35 C36 1.380(10) . ?
C36 C37 1.350(10) . ?
C37 C38 1.400(11) . ?
C38 C39 1.364(10) . ?
C40 C41 1.394(9) . ?
C40 C45 1.390(9) . ?
C40 P4 1.819(7) . ?
C41 C42 1.399(9) . ?
C42 C43 1.368(9) . ?
C43 C44 1.392(10) . ?
C44 C45 1.377(9) . ?
C46 C47 1.532(9) . ?
C46 P4 1.817(6) . ?
C47 P3 1.831(6) . ?
C48 C49 1.378(9) . ?
C48 C53 1.399(9) . ?
C48 P3 1.809(7) . ?
C49 C50 1.380(9) . ?
C50 C51 1.414(10) . ?
C51 C52 1.387(11) . ?
C52 C53 1.363(10) . ?
C54 C55 1.379(9) . ?
C54 C59 1.382(9) . ?
C55 C56 1.378(9) . ?
C55 P3 1.822(6) . ?
C56 C57 1.386(9) . ?
C57 C58 1.376(10) . ?
C58 C59 1.367(10) . ?
Cu1 Ni1 2.7588(13) . ?
Cu1 P1 2.2952(19) . ?
Cu1 P2 2.2406(19) . ?
Cu1 S1 2.3470(18) . ?
Cu1 S2 2.3406(18) . ?
Ni1 P3 2.1850(18) . ?
Ni1 P4 2.1621(19) . ?
Ni1 S1 2.2480(18) . ?
Ni1 S2 2.2215(18) . ?
B1 F1 1.337(9) . ?
B1 F2 1.336(8) . ?
B1 F3 1.384(9) . ?
B1 F4 1.328(9) . ?

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
C2 C1 S2 116.8(5) . . ?
C3 C2 C1 117.8(6) . . ?
C2 C3 S1 116.7(5) . . ?
C5 C4 C9 120.7(9) . . ?
C4 C5 C6 119.9(8) . . ?
C5 C6 C7 121.6(9) . . ?
C8 C7 C6 119.9(8) . . ?
C7 C8 C9 119.1(7) . . ?
C7 C8 P1 120.8(5) . . ?
C9 C8 P1 119.2(5) . . ?
C8 C9 C4 118.6(8) . . ?
C11 C10 C15 120.3(7) . . ?
C10 C11 C12 120.8(7) . . ?
C13 C12 C11 118.7(7) . . ?
C12 C13 C14 121.5(7) . . ?
C13 C14 C15 119.0(7) . . ?
C10 C15 P1 122.3(5) . . ?
C14 C15 C10 119.7(6) . . ?
C14 C15 P1 118.0(5) . . ?
C17 C16 C21 122.4(7) . . ?
C16 C17 C18 119.8(6) . . ?
C17 C18 C19 120.1(7) . . ?
C18 C19 C20 120.7(7) . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 P2 123.4(5) . . ?
C21 C20 P2 117.7(5) . . ?
C16 C21 C20 118.1(6) . . ?
C16 C21 P1 124.8(5) . . ?
C20 C21 P1 117.0(4) . . ?
C23 C22 C27 119.3(6) . . ?
C23 C22 P2 122.8(5) . . ?
C27 C22 P2 117.7(5) . . ?
C22 C23 C24 120.6(7) . . ?
C25 C24 C23 119.5(7) . . ?
C24 C25 C26 119.4(7) . . ?
C27 C26 C25 121.7(7) . . ?
C26 C27 C22 119.4(7) . . ?
C29 C28 C33 121.2(6) . . ?
C28 C29 C30 119.5(6) . . ?
C31 C30 C29 120.1(6) . . ?
C30 C31 C32 120.4(7) . . ?
C31 C32 C33 121.1(6) . . ?
C28 C33 C32 117.7(6) . . ?
C28 C33 P2 118.5(4) . . ?
C32 C33 P2 123.8(5) . . ?
C35 C34 C39 117.5(6) . . ?
C35 C34 P4 121.4(5) . . ?
C39 C34 P4 121.0(5) . . ?
C36 C35 C34 121.1(7) . . ?
C37 C36 C35 120.7(7) . . ?
C36 C37 C38 119.0(7) . . ?
C39 C38 C37 120.1(7) . . ?
C38 C39 C34 121.5(7) . . ?
C41 C40 C45 119.5(6) . . ?
C41 C40 P4 119.4(5) . . ?
C45 C40 P4 120.7(5) . . ?
C42 C41 C40 119.7(6) . . ?
C41 C42 C43 120.5(7) . . ?
C44 C43 C42 119.6(7) . . ?
C43 C44 C45 120.7(6) . . ?
C44 C45 C40 120.1(6) . . ?
C47 C46 P4 105.8(4) . . ?
C46 C47 P3 107.3(4) . . ?
C49 C48 C53 119.0(6) . . ?
C49 C48 P3 118.1(5) . . ?
C53 C48 P3 122.9(5) . . ?
C48 C49 C50 121.4(7) . . ?
C49 C50 C51 119.2(7) . . ?
C52 C51 C50 118.8(7) . . ?
C53 C52 C51 121.2(7) . . ?
C52 C53 C48 120.3(7) . . ?
C55 C54 C59 121.5(7) . . ?
C54 C55 C56 118.9(6) . . ?
C54 C55 P3 121.9(5) . . ?
C56 C55 P3 119.2(5) . . ?
C57 C56 C55 120.2(7) . . ?
C56 C57 C58 119.5(7) . . ?
C59 C58 C57 121.3(7) . . ?
C58 C59 C54 118.6(7) . . ?
P1 Cu1 Ni1 160.71(6) . . ?
P1 Cu1 S1 127.04(7) . . ?
P1 Cu1 S2 112.17(7) . . ?
P2 Cu1 Ni1 112.08(6) . . ?
P2 Cu1 P1 85.66(7) . . ?
P2 Cu1 S1 119.59(7) . . ?
P2 Cu1 S2 130.03(7) . . ?
S1 Cu1 Ni1 51.47(5) . . ?
S2 Cu1 Ni1 50.85(4) . . ?
S2 Cu1 S1 87.21(7) . . ?
P3 Ni1 Cu1 133.29(6) . . ?
P3 Ni1 S1 171.67(7) . . ?
P3 Ni1 S2 91.98(7) . . ?
P4 Ni1 Cu1 123.74(6) . . ?
P4 Ni1 P3 87.31(7) . . ?
P4 Ni1 S1 88.46(7) . . ?
P4 Ni1 S2 176.48(7) . . ?
S1 Ni1 Cu1 54.77(5) . . ?
S2 Ni1 Cu1 54.79(5) . . ?
S2 Ni1 S1 92.66(7) . . ?
C8 P1 Cu1 118.9(2) . . ?
C15 P1 C8 104.7(3) . . ?
C15 P1 Cu1 122.1(2) . . ?
C21 P1 C8 105.0(3) . . ?
C21 P1 C15 102.1(3) . . ?
C21 P1 Cu1 101.3(2) . . ?
C20 P2 C22 105.1(3) . . ?
C20 P2 Cu1 102.4(2) . . ?
C22 P2 Cu1 131.4(2) . . ?
C33 P2 C20 105.4(3) . . ?
C33 P2 C22 101.8(3) . . ?
C33 P2 Cu1 108.4(2) . . ?
C47 P3 Ni1 106.8(2) . . ?
C48 P3 C47 103.1(3) . . ?
C48 P3 C55 105.8(3) . . ?
C48 P3 Ni1 115.3(2) . . ?
C55 P3 C47 105.1(3) . . ?
C55 P3 Ni1 119.2(2) . . ?
C34 P4 C40 106.6(3) . . ?
C34 P4 C46 106.4(3) . . ?
C34 P4 Ni1 118.7(2) . . ?
C40 P4 Ni1 112.9(2) . . ?
C46 P4 C40 102.3(3) . . ?
C46 P4 Ni1 108.4(2) . . ?
C3 S1 Cu1 103.0(2) . . ?
C3 S1 Ni1 104.2(2) . . ?
Ni1 S1 Cu1 73.76(6) . . ?
C1 S2 Cu1 102.6(2) . . ?
C1 S2 Ni1 105.5(2) . . ?
Ni1 S2 Cu1 74.37(6) . . ?
F1 B1 F3 105.9(8) . . ?
F2 B1 F1 112.9(8) . . ?
F2 B1 F3 111.6(8) . . ?
F4 B1 F1 112.4(8) . . ?
F4 B1 F2 111.4(8) . . ?
F4 B1 F3 102.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.030 0.500 0.386 656 191 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1519377'
_audit_update_record             
;
2016-11-26 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H60 Ag2 Ni2 P4 S4, 2(B F4)'
_chemical_formula_sum            'C58 H60 Ag2 B2 F8 Ni2 P4 S4'
_chemical_formula_weight         1515.96
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   33.906(2)
_cell_length_b                   11.5072(6)
_cell_length_c                   19.2841(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.577(3)
_cell_angle_gamma                90
_cell_volume                     6728.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.613
_cell_measurement_theta_min      2.542
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       solid
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28546
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4131
_reflns_number_total             5919
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+102.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
F0AA \\sim F1 \\sim F2 \\sim F4 \\sim F6 \\sim F7 \\sim F9 \\sim B5: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.08
C58: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: F0AA(0.5) F2(0.5) F4(0.5) F6(0.5) F7(0.5) F9(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C27(H27A,H27B), C29(H29A,H29B), C58(H58A,H58B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ag1 Ag 0.22862(2) 0.25073(5) 0.05516(3) 0.03750(17) Uani 1 1 d . . . . .
Ni1 Ni 0.32734(3) 0.33889(7) 0.11457(4) 0.0281(2) Uani 1 1 d . . . . .
S1 S 0.31844(6) 0.41279(16) 0.00376(9) 0.0349(4) Uani 1 1 d . . . . .
S2 S 0.27067(6) 0.41646(17) 0.12323(11) 0.0413(4) Uani 1 1 d . . . . .
P1 P 0.34429(5) 0.25346(16) 0.22558(9) 0.0299(4) Uani 1 1 d . . . . .
P2 P 0.38771(5) 0.26070(16) 0.12097(8) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.3804(2) 0.4613(6) 0.2997(4) 0.0329(16) Uani 1 1 d . . . . .
H1 H 0.3688 0.4930 0.2501 0.039 Uiso 1 1 calc R . . . .
C2 C 0.4019(2) 0.5335(7) 0.3639(4) 0.0399(17) Uani 1 1 d . . . . .
H2 H 0.4044 0.6128 0.3574 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4193(3) 0.4860(8) 0.4364(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.4332 0.5337 0.4796 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4166(4) 0.3691(9) 0.4462(4) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.4293 0.3372 0.4958 0.098 Uiso 1 1 calc R . . . .
C5 C 0.3950(3) 0.2987(8) 0.3827(4) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.3931 0.2192 0.3896 0.080 Uiso 1 1 calc R . . . .
C6 C 0.3760(2) 0.3451(6) 0.3083(4) 0.0361(16) Uani 1 1 d . . . . .
C7 C 0.2843(4) 0.2719(9) 0.2845(7) 0.098(4) Uani 1 1 d . . . . .
H7 H 0.3007 0.3359 0.3114 0.118 Uiso 1 1 calc R . . . .
C8 C 0.2990(2) 0.2032(6) 0.2435(4) 0.0355(16) Uani 1 1 d . . . . .
C9 C 0.2756(3) 0.1042(7) 0.2093(4) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.2859 0.0526 0.1840 0.063 Uiso 1 1 calc R . . . .
C10 C 0.2365(3) 0.0826(9) 0.2129(5) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.2202 0.0172 0.1879 0.083 Uiso 1 1 calc R . . . .
C11 C 0.2213(3) 0.1517(8) 0.2506(4) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.1949 0.1346 0.2523 0.062 Uiso 1 1 calc R . . . .
C12 C 0.2445(4) 0.2465(9) 0.2863(7) 0.094(4) Uani 1 1 d . . . . .
H12 H 0.2340 0.2958 0.3125 0.113 Uiso 1 1 calc R . . . .
C13 C 0.3793(2) 0.1282(6) 0.2344(4) 0.0378(17) Uani 1 1 d . . . . .
H13A H 0.3936 0.1007 0.2875 0.045 Uiso 1 1 calc R . . . .
H13B H 0.3621 0.0653 0.2013 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4136(2) 0.1707(6) 0.2091(4) 0.0370(16) Uani 1 1 d . . . . .
H14A H 0.4280 0.1044 0.1991 0.044 Uiso 1 1 calc R . . . .
H14B H 0.4359 0.2159 0.2506 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4233(2) 0.4831(6) 0.1401(3) 0.0389(17) Uani 1 1 d . . . . .
H15 H 0.3972 0.5086 0.1398 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4564(3) 0.5611(7) 0.1509(4) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.4525 0.6393 0.1582 0.058 Uiso 1 1 calc R . . . .
C17 C 0.4947(3) 0.5255(9) 0.1511(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.5165 0.5792 0.1573 0.069 Uiso 1 1 calc R . . . .
C18 C 0.5009(2) 0.4083(9) 0.1420(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.5274 0.3836 0.1435 0.070 Uiso 1 1 calc R . . . .
C19 C 0.4687(2) 0.3289(7) 0.1308(4) 0.0457(19) Uani 1 1 d . . . . .
H19 H 0.4730 0.2507 0.1239 0.055 Uiso 1 1 calc R . . . .
C20 C 0.4292(2) 0.3662(6) 0.1298(3) 0.0321(16) Uani 1 1 d . . . . .
C21 C 0.3802(2) 0.1671(6) 0.0404(3) 0.0335(15) Uani 1 1 d . . . . .
C22 C 0.3790(3) 0.2137(7) -0.0270(4) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.3846 0.2923 -0.0295 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3692(3) 0.1419(8) -0.0908(4) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.3675 0.1730 -0.1365 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3622(3) 0.0262(8) -0.0862(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.3554 -0.0206 -0.1294 0.072 Uiso 1 1 calc R . . . .
C25 C 0.3650(3) -0.0228(7) -0.0191(5) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.3609 -0.1023 -0.0164 0.070 Uiso 1 1 calc R . . . .
C26 C 0.3739(2) 0.0479(7) 0.0445(4) 0.0444(19) Uani 1 1 d . . . . .
H26 H 0.3757 0.0158 0.0900 0.053 Uiso 1 1 calc R . . . .
C27 C 0.2864(3) 0.5460(7) -0.0229(5) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.3047 0.6089 0.0087 0.067 Uiso 1 1 calc R . . A .
H27B H 0.2788 0.5638 -0.0765 0.067 Uiso 1 1 calc R . . A .
C29 C 0.2491(3) 0.5440(8) 0.0645(6) 0.071(3) Uani 1 1 d . . . . .
H29A H 0.2209 0.5619 0.0636 0.086 Uiso 1 1 calc R . . B .
H29B H 0.2688 0.6081 0.0902 0.086 Uiso 1 1 calc R . . B .
C58 C 0.2428(4) 0.5409(10) -0.0129(7) 0.095(4) Uani 1 1 d . U . C 2
H58A H 0.2242 0.6060 -0.0406 0.113 Uiso 1 1 calc R . . C 2
H58B H 0.2270 0.4702 -0.0370 0.113 Uiso 1 1 calc R . . C 2
F0AA F 0.3948(7) 0.8165(14) 0.1475(11) 0.129(2) Uani 0.5 1 d . U P . .
F1 F 0.3400(3) 0.8626(6) 0.1785(6) 0.150(3) Uani 1 1 d . U . . .
F2 F 0.3496(6) 0.6757(13) 0.1583(10) 0.130(2) Uani 0.5 1 d . U P . .
F4 F 0.3632(7) 0.7674(13) 0.1058(10) 0.130(2) Uani 0.5 1 d . U P . .
F6 F 0.3770(7) 0.6931(14) 0.2171(10) 0.131(2) Uani 0.5 1 d . U P . .
F7 F 0.3996(6) 0.7709(13) 0.2589(10) 0.132(2) Uani 0.5 1 d . U P . .
F9 F 0.4077(6) 0.8600(13) 0.2029(10) 0.131(2) Uani 0.5 1 d . U P . .
B5 B 0.3682(8) 0.7880(17) 0.1791(12) 0.130(2) Uani 1 1 d . 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
Ag1 Ag1 3.0642(10) 7 ?
Ag1 Ni1 3.1337(9) 7 ?
Ag1 Ni1 3.1803(10) . ?
Ag1 S1 2.3989(18) 7 ?
Ag1 S2 2.3913(19) . ?
Ni1 Ag1 3.1337(9) 7 ?
Ni1 S1 2.1918(18) . ?
Ni1 S2 2.192(2) . ?
Ni1 P1 2.1859(18) . ?
Ni1 P2 2.1883(19) . ?
S1 Ag1 2.3990(18) 7 ?
S1 C27 1.814(8) . ?
S2 C29 1.797(9) . ?
P1 C6 1.811(6) . ?
P1 C8 1.812(7) . ?
P1 C13 1.827(7) . ?
P2 C14 1.844(6) . ?
P2 C20 1.809(7) . ?
P2 C21 1.813(6) . ?
C1 C2 1.396(9) . ?
C1 C6 1.364(9) . ?
C2 C3 1.366(10) . ?
C3 C4 1.368(12) . ?
C4 C5 1.374(11) . ?
C5 C6 1.389(9) . ?
C7 C8 1.361(11) . ?
C7 C12 1.395(12) . ?
C8 C9 1.378(10) . ?
C9 C10 1.379(11) . ?
C10 C11 1.329(12) . ?
C11 C12 1.341(12) . ?
C13 C14 1.527(9) . ?
C15 C16 1.378(10) . ?
C15 C20 1.388(10) . ?
C16 C17 1.359(12) . ?
C17 C18 1.388(12) . ?
C18 C19 1.365(11) . ?
C19 C20 1.398(9) . ?
C21 C22 1.387(9) . ?
C21 C26 1.396(10) . ?
C22 C23 1.394(10) . ?
C23 C24 1.362(12) . ?
C24 C25 1.375(12) . ?
C25 C26 1.388(10) . ?
C27 C58 1.577(14) . ?
C29 C58 1.410(14) . ?
F0AA F4 1.16(2) . ?
F0AA F9 1.079(19) . ?
F0AA B5 1.34(2) . ?
F1 B5 1.28(2) . ?
F2 F4 1.66(2) . ?
F2 F6 1.12(2) . ?
F2 B5 1.41(2) . ?
F4 B5 1.37(2) . ?
F6 F7 1.22(2) . ?
F6 B5 1.27(2) . ?
F7 F9 1.60(2) . ?
F7 B5 1.44(2) . ?
F9 B5 1.46(3) . ?

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
Ag1 Ag1 Ni1 61.73(2) 7 7 ?
Ag1 Ag1 Ni1 60.21(2) 7 . ?
Ni1 Ag1 Ni1 121.94(2) 7 . ?
S1 Ag1 Ag1 95.04(5) 7 7 ?
S1 Ag1 Ni1 44.24(4) 7 7 ?
S1 Ag1 Ni1 142.24(5) 7 . ?
S2 Ag1 Ag1 91.97(5) . 7 ?
S2 Ag1 Ni1 140.31(5) . 7 ?
S2 Ag1 Ni1 43.52(5) . . ?
S2 Ag1 S1 172.93(7) . 7 ?
Ag1 Ni1 Ag1 58.06(2) 7 . ?
S1 Ni1 Ag1 96.25(5) . . ?
S1 Ni1 Ag1 49.79(5) . 7 ?
S1 Ni1 S2 99.98(7) . . ?
S2 Ni1 Ag1 48.71(5) . . ?
S2 Ni1 Ag1 94.12(5) . 7 ?
P1 Ni1 Ag1 130.23(6) . 7 ?
P1 Ni1 Ag1 89.00(5) . . ?
P1 Ni1 S1 172.09(8) . . ?
P1 Ni1 S2 87.94(7) . . ?
P1 Ni1 P2 86.00(7) . . ?
P2 Ni1 Ag1 134.13(6) . . ?
P2 Ni1 Ag1 92.15(5) . 7 ?
P2 Ni1 S1 86.09(7) . . ?
P2 Ni1 S2 173.20(7) . . ?
Ni1 S1 Ag1 85.97(6) . 7 ?
C27 S1 Ag1 110.0(3) . 7 ?
C27 S1 Ni1 114.1(3) . . ?
Ni1 S2 Ag1 87.77(7) . . ?
C29 S2 Ag1 109.3(3) . . ?
C29 S2 Ni1 114.1(3) . . ?
C6 P1 Ni1 113.2(2) . . ?
C6 P1 C8 103.7(3) . . ?
C6 P1 C13 105.8(3) . . ?
C8 P1 Ni1 117.2(2) . . ?
C8 P1 C13 107.6(3) . . ?
C13 P1 Ni1 108.7(2) . . ?
C14 P2 Ni1 109.3(2) . . ?
C20 P2 Ni1 113.5(2) . . ?
C20 P2 C14 105.1(3) . . ?
C20 P2 C21 106.5(3) . . ?
C21 P2 Ni1 115.3(2) . . ?
C21 P2 C14 106.4(3) . . ?
C6 C1 C2 121.1(6) . . ?
C3 C2 C1 119.1(7) . . ?
C2 C3 C4 120.6(7) . . ?
C3 C4 C5 119.9(8) . . ?
C4 C5 C6 120.6(8) . . ?
C1 C6 P1 121.1(5) . . ?
C1 C6 C5 118.5(6) . . ?
C5 C6 P1 120.3(6) . . ?
C8 C7 C12 120.3(9) . . ?
C7 C8 P1 119.3(6) . . ?
C7 C8 C9 118.3(7) . . ?
C9 C8 P1 121.9(6) . . ?
C8 C9 C10 119.1(8) . . ?
C11 C10 C9 122.5(8) . . ?
C10 C11 C12 118.9(8) . . ?
C11 C12 C7 120.7(9) . . ?
C14 C13 P1 105.9(5) . . ?
C13 C14 P2 110.9(4) . . ?
C16 C15 C20 119.5(7) . . ?
C17 C16 C15 121.1(8) . . ?
C16 C17 C18 119.5(8) . . ?
C19 C18 C17 120.9(8) . . ?
C18 C19 C20 119.3(8) . . ?
C15 C20 P2 120.5(5) . . ?
C15 C20 C19 119.7(7) . . ?
C19 C20 P2 119.7(6) . . ?
C22 C21 P2 120.5(6) . . ?
C22 C21 C26 119.4(6) . . ?
C26 C21 P2 120.1(5) . . ?
C21 C22 C23 119.5(8) . . ?
C24 C23 C22 120.1(8) . . ?
C23 C24 C25 121.4(7) . . ?
C24 C25 C26 119.1(8) . . ?
C25 C26 C21 120.3(7) . . ?
C58 C27 S1 114.2(6) . . ?
C58 C29 S2 118.2(7) . . ?
C29 C58 C27 114.9(9) . . ?
F4 F0AA B5 66.0(15) . . ?
F9 F0AA F4 139(2) . . ?
F9 F0AA B5 73.7(16) . . ?
F6 F2 F4 99.9(16) . . ?
F6 F2 B5 59.0(14) . . ?
B5 F2 F4 51.9(11) . . ?
F0AA F4 F2 108.1(16) . . ?
F0AA F4 B5 63.3(14) . . ?
B5 F4 F2 54.6(11) . . ?
F2 F6 F7 143(2) . . ?
F2 F6 B5 72.2(16) . . ?
F7 F6 B5 70.6(15) . . ?
F6 F7 F9 105.8(15) . . ?
F6 F7 B5 56.5(12) . . ?
B5 F7 F9 57.3(11) . . ?
F0AA F9 F7 104.8(16) . . ?
F0AA F9 B5 61.2(15) . . ?
B5 F9 F7 55.9(11) . . ?
F0AA B5 F2 113.6(18) . . ?
F0AA B5 F4 50.8(12) . . ?
F0AA B5 F7 101(2) . . ?
F0AA B5 F9 45.1(11) . . ?
F1 B5 F0AA 119.0(17) . . ?
F1 B5 F2 112(2) . . ?
F1 B5 F4 111.2(19) . . ?
F1 B5 F7 107.1(17) . . ?
F1 B5 F9 101.3(15) . . ?
F2 B5 F7 101.6(15) . . ?
F2 B5 F9 147(2) . . ?
F4 B5 F2 73.4(14) . . ?
F4 B5 F7 140(2) . . ?
F4 B5 F9 95.4(16) . . ?
F6 B5 F0AA 116(2) . . ?
F6 B5 F1 124(2) . . ?
F6 B5 F2 48.8(11) . . ?
F6 B5 F4 109.6(18) . . ?
F6 B5 F7 52.9(12) . . ?
F6 B5 F9 111(2) . . ?
F7 B5 F9 66.8(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.420 496 75 ' '
2 0.000 0.500 0.067 496 75 ' '
_platon_squeeze_details          ?

