# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tpp[Cu(3-cbdt)2]
_database_code_depnum_ccdc_archive 'CCDC 2283988'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P, C14 H6 Cu N2 S4'
_chemical_formula_sum            'C38 H26 Cu N2 P S4'
_chemical_formula_weight         733.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.2120(9)
_cell_length_b                   11.5626(6)
_cell_length_c                   11.6676(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.114(5)
_cell_angle_gamma                90
_cell_volume                     3401.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2740
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.28

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25420
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.1686
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2966
_reflns_number_gt                1502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2966
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.7500 0.5000 0.0614(3) Uani 1 2 d S . P . .
P1 P 0.0000 0.61415(13) 0.7500 0.0432(5) Uani 1 2 d S T P . .
S1 S 0.30519(6) 0.62886(13) 0.42260(16) 0.0828(5) Uani 1 1 d . . . . .
S2 S 0.24290(5) 0.84871(11) 0.34253(16) 0.0762(5) Uani 1 1 d . . . . .
N1 N 0.3958(2) 0.4389(5) 0.2630(5) 0.0960(18) Uani 1 1 d . . . . .
C1 C 0.30975(19) 0.6765(4) 0.2815(5) 0.0606(16) Uani 1 1 d . . . . .
C2 C 0.28248(18) 0.7725(4) 0.2449(6) 0.0617(16) Uani 1 1 d . . . . .
C3 C 0.2872(2) 0.8100(5) 0.1335(8) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.2700 0.8772 0.1104 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3172(3) 0.7485(6) 0.0555(7) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.3195 0.7733 -0.0201 0.109 Uiso 1 1 calc R U . . .
C5 C 0.3439(2) 0.6504(5) 0.0900(7) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.3640 0.6088 0.0376 0.099 Uiso 1 1 calc R U . . .
C6 C 0.3406(2) 0.6138(5) 0.2022(6) 0.0643(16) Uani 1 1 d . . . . .
C7 C 0.3705(2) 0.5149(5) 0.2357(6) 0.0714(17) Uani 1 1 d . . . . .
C8 C 0.05743(16) 0.5243(3) 0.7454(4) 0.0457(13) Uani 1 1 d . . . . .
C9 C 0.09796(18) 0.5440(4) 0.6683(5) 0.0603(16) Uani 1 1 d . . . . .
H9 H 0.0953 0.6037 0.6152 0.072 Uiso 1 1 calc R U . . .
C10 C 0.14247(19) 0.4742(5) 0.6709(6) 0.0766(19) Uani 1 1 d . . . . .
H10 H 0.1694 0.4857 0.6177 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1473(2) 0.3886(5) 0.7505(6) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.1780 0.3442 0.7533 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1075(2) 0.3680(5) 0.8256(6) 0.0743(17) Uani 1 1 d . . . . .
H12 H 0.1107 0.3085 0.8788 0.089 Uiso 1 1 calc R U . . .
C13 C 0.06259(18) 0.4346(4) 0.8233(5) 0.0586(15) Uani 1 1 d . . . . .
H13 H 0.0353 0.4194 0.8745 0.070 Uiso 1 1 calc R U . . .
C14 C -0.00226(17) 0.7056(3) 0.6267(4) 0.0448(12) Uani 1 1 d . . . . .
C15 C -0.03897(17) 0.6914(4) 0.5389(5) 0.0538(14) Uani 1 1 d . . . . .
H15 H -0.0643 0.6332 0.5438 0.065 Uiso 1 1 calc R U . . .
C16 C -0.0380(2) 0.7620(5) 0.4460(5) 0.0636(15) Uani 1 1 d . . . . .
H16 H -0.0636 0.7536 0.3891 0.076 Uiso 1 1 calc R U . . .
C17 C -0.0003(2) 0.8443(5) 0.4351(6) 0.0722(17) Uani 1 1 d . . . . .
H17 H 0.0005 0.8905 0.3699 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0370(2) 0.8599(5) 0.5206(6) 0.0797(19) Uani 1 1 d . . . . .
H18 H 0.0627 0.9172 0.5136 0.096 Uiso 1 1 calc R U . . .
C19 C 0.0360(2) 0.7915(4) 0.6147(5) 0.0707(18) Uani 1 1 d . . . . .
H19 H 0.0612 0.8020 0.6721 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.1700(17) . ?
Cu1 S2 2.1701(17) 7_566 ?
Cu1 S1 2.1722(15) . ?
Cu1 S1 2.1723(15) 7_566 ?
P1 C8 1.783(4) . ?
P1 C8 1.783(4) 2_556 ?
P1 C14 1.786(5) 2_556 ?
P1 C14 1.786(5) . ?
S1 C1 1.740(6) . ?
S2 C2 1.753(6) . ?
N1 C7 1.132(6) . ?
C1 C2 1.373(7) . ?
C1 C6 1.411(8) . ?
C2 C3 1.376(9) . ?
C3 C4 1.382(9) . ?
C4 C5 1.378(8) . ?
C5 C6 1.377(8) . ?
C6 C7 1.423(8) . ?
C8 C9 1.382(7) . ?
C8 C13 1.385(6) . ?
C9 C10 1.383(7) . ?
C10 C11 1.363(8) . ?
C11 C12 1.354(8) . ?
C12 C13 1.370(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.357(7) . ?
C16 C17 1.351(7) . ?
C17 C18 1.382(8) . ?
C18 C19 1.353(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
S2 Cu1 S2 180.0 . 7_566 ?
S2 Cu1 S1 92.24(6) . . ?
S2 Cu1 S1 87.76(6) 7_566 . ?
S2 Cu1 S1 87.76(6) . 7_566 ?
S2 Cu1 S1 92.24(6) 7_566 7_566 ?
S1 Cu1 S1 180.00(6) . 7_566 ?
C8 P1 C8 108.7(3) . 2_556 ?
C8 P1 C14 110.2(2) . 2_556 ?
C8 P1 C14 110.2(2) 2_556 2_556 ?
C8 P1 C14 110.2(2) . . ?
C8 P1 C14 110.2(2) 2_556 . ?
C14 P1 C14 107.4(3) 2_556 . ?
C1 S1 Cu1 103.46(19) . . ?
C2 S2 Cu1 103.9(2) . . ?
C2 C1 C6 119.2(6) . . ?
C2 C1 S1 121.0(5) . . ?
C6 C1 S1 119.7(4) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 S2 119.3(5) . . ?
C3 C2 S2 120.4(5) . . ?
C2 C3 C4 120.6(6) . . ?
C5 C4 C3 119.9(7) . . ?
C6 C5 C4 120.1(7) . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 C7 118.4(6) . . ?
C1 C6 C7 121.6(6) . . ?
N1 C7 C6 177.5(6) . . ?
C9 C8 C13 118.8(4) . . ?
C9 C8 P1 121.7(4) . . ?
C13 C8 P1 119.5(4) . . ?
C8 C9 C10 119.3(5) . . ?
C11 C10 C9 120.7(6) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C13 120.1(6) . . ?
C12 C13 C8 120.7(5) . . ?
C15 C14 C19 118.1(5) . . ?
C15 C14 P1 123.0(4) . . ?
C19 C14 P1 118.9(4) . . ?
C16 C15 C14 120.3(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 120.1(6) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C14 120.9(5) . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_tppNi3cbdt2
_database_code_depnum_ccdc_archive 'CCDC 2283989'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P, C14 H6 N2 Ni S4'
_chemical_formula_sum            'C38 H26 N2 Ni P S4'
_chemical_formula_weight         728.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.9983(7)
_cell_length_b                   11.6753(3)
_cell_length_c                   11.6640(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3960(10)
_cell_angle_gamma                90
_cell_volume                     3404.20(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.83

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51724
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3489
_reflns_number_gt                2792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+3.5773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3489
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2500 0.2500 0.0000 0.05972(18) Uani 1 2 d S . P . .
S1 S 0.30371(3) 0.37273(8) 0.07694(7) 0.0721(2) Uani 1 1 d . . . . .
S2 S 0.24318(3) 0.15596(7) 0.15677(8) 0.0701(2) Uani 1 1 d . . . . .
P1 P 0.0000 0.61482(7) 0.2500 0.0412(2) Uani 1 2 d S T P . .
N1 N 0.39577(14) 0.5655(3) 0.2357(3) 0.1007(11) Uani 1 1 d . . . . .
C1 C 0.30983(10) 0.3282(2) 0.2175(3) 0.0585(7) Uani 1 1 d . . . . .
C2 C 0.28328(11) 0.2300(3) 0.2545(3) 0.0634(7) Uani 1 1 d . . . . .
C3 C 0.28844(15) 0.1939(3) 0.3682(3) 0.0806(9) Uani 1 1 d . . . . .
H3 H 0.2716 0.1271 0.3922 0.097 Uiso 1 1 calc R U . . .
C4 C 0.31832(17) 0.2566(4) 0.4443(3) 0.0878(11) Uani 1 1 d . . . . .
H4 H 0.3208 0.2328 0.5203 0.105 Uiso 1 1 calc R U . . .
C5 C 0.34487(14) 0.3548(3) 0.4103(3) 0.0784(9) Uani 1 1 d . . . . .
H5 H 0.3648 0.3969 0.4631 0.094 Uiso 1 1 calc R U . . .
C6 C 0.34159(11) 0.3894(3) 0.2986(3) 0.0635(7) Uani 1 1 d . . . . .
C7 C 0.37092(13) 0.4891(3) 0.2636(3) 0.0731(8) Uani 1 1 d . . . . .
C8 C -0.00197(10) 0.7056(2) 0.3745(2) 0.0463(5) Uani 1 1 d . . . . .
C9 C 0.03582(13) 0.7917(3) 0.3839(3) 0.0693(8) Uani 1 1 d . . . . .
H9 H 0.0603 0.8032 0.3255 0.083 Uiso 1 1 calc R U . . .
C10 C 0.03713(15) 0.8601(3) 0.4797(3) 0.0830(10) Uani 1 1 d . . . . .
H10 H 0.0629 0.9172 0.4867 0.100 Uiso 1 1 calc R U . . .
C11 C 0.00001(15) 0.8438(3) 0.5656(3) 0.0729(9) Uani 1 1 d . . . . .
H11 H 0.0010 0.8898 0.6306 0.087 Uiso 1 1 calc R U . . .
C12 C -0.03780(13) 0.7609(3) 0.5553(2) 0.0639(8) Uani 1 1 d . . . . .
H12 H -0.0630 0.7514 0.6128 0.077 Uiso 1 1 calc R U . . .
C13 C -0.03914(11) 0.6902(2) 0.4599(2) 0.0516(6) Uani 1 1 d . . . . .
H13 H -0.0649 0.6330 0.4536 0.062 Uiso 1 1 calc R U . . .
C14 C 0.05811(9) 0.5249(2) 0.2553(2) 0.0443(5) Uani 1 1 d . . . . .
C15 C 0.06338(12) 0.4370(2) 0.1767(2) 0.0608(7) Uani 1 1 d . . . . .
H15 H 0.0360 0.4224 0.1243 0.073 Uiso 1 1 calc R U . . .
C16 C 0.10913(15) 0.3707(3) 0.1758(3) 0.0762(9) Uani 1 1 d . . . . .
H16 H 0.1127 0.3123 0.1222 0.091 Uiso 1 1 calc R U . . .
C17 C 0.14887(13) 0.3906(3) 0.2531(3) 0.0801(10) Uani 1 1 d . . . . .
H17 H 0.1798 0.3464 0.2515 0.096 Uiso 1 1 calc R U . . .
C18 C 0.14383(12) 0.4758(3) 0.3339(3) 0.0781(10) Uani 1 1 d . . . . .
H18 H 0.1709 0.4874 0.3877 0.094 Uiso 1 1 calc R U . . .
C19 C 0.09888(11) 0.5438(2) 0.3353(3) 0.0589(7) Uani 1 1 d . . . . .
H19 H 0.0957 0.6020 0.3893 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1407(9) 7 ?
Ni1 S2 2.1407(9) . ?
Ni1 S1 2.1551(8) 7 ?
Ni1 S1 2.1551(8) . ?
S1 C1 1.725(3) . ?
S2 C2 1.742(3) . ?
P1 C14 1.793(2) 2 ?
P1 C14 1.793(2) . ?
P1 C8 1.798(2) . ?
P1 C8 1.798(2) 2 ?
N1 C7 1.136(5) . ?
C1 C2 1.395(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.397(5) . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(5) . ?
C8 C13 1.379(3) . ?
C8 C9 1.384(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
S2 Ni1 S2 180.0 7 . ?
S2 Ni1 S1 92.20(3) 7 7 ?
S2 Ni1 S1 87.80(3) . 7 ?
S2 Ni1 S1 87.80(3) 7 . ?
S2 Ni1 S1 92.20(3) . . ?
S1 Ni1 S1 180.00(4) 7 . ?
C1 S1 Ni1 104.24(11) . . ?
C2 S2 Ni1 104.80(11) . . ?
C14 P1 C14 108.34(16) 2 . ?
C14 P1 C8 110.24(11) 2 . ?
C14 P1 C8 110.12(11) . . ?
C14 P1 C8 110.12(11) 2 2 ?
C14 P1 C8 110.24(11) . 2 ?
C8 P1 C8 107.78(16) . 2 ?
C2 C1 C6 118.1(3) . . ?
C2 C1 S1 120.2(2) . . ?
C6 C1 S1 121.7(2) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 S2 118.6(3) . . ?
C3 C2 S2 121.4(3) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 118.9(3) . . ?
C1 C6 C7 120.1(3) . . ?
N1 C7 C6 177.5(4) . . ?
C13 C8 C9 120.0(2) . . ?
C13 C8 P1 121.94(19) . . ?
C9 C8 P1 118.1(2) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 P1 119.53(19) . . ?
C19 C14 P1 121.2(2) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?

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
Ni1 S1 C1 C2 1.3(2) . . . . ?
Ni1 S1 C1 C6 -178.6(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
S1 C1 C2 C3 179.8(2) . . . . ?
C6 C1 C2 S2 178.7(2) . . . . ?
S1 C1 C2 S2 -1.2(3) . . . . ?
Ni1 S2 C2 C1 0.4(2) . . . . ?
Ni1 S2 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
S2 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 2.1(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
S1 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
S1 C1 C6 C7 -1.9(4) . . . . ?
C14 P1 C8 C13 9.9(3) 2 . . . ?
C14 P1 C8 C13 -109.6(2) . . . . ?
C8 P1 C8 C13 130.1(3) 2 . . . ?
C14 P1 C8 C9 -171.1(2) 2 . . . ?
C14 P1 C8 C9 69.4(3) . . . . ?
C8 P1 C8 C9 -50.9(2) 2 . . . ?
C13 C8 C9 C10 1.5(5) . . . . ?
P1 C8 C9 C10 -177.4(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
P1 C8 C13 C12 178.2(2) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C14 P1 C14 C15 49.95(19) 2 . . . ?
C8 P1 C14 C15 170.6(2) . . . . ?
C8 P1 C14 C15 -70.6(2) 2 . . . ?
C14 P1 C14 C19 -131.8(2) 2 . . . ?
C8 P1 C14 C19 -11.1(2) . . . . ?
C8 P1 C14 C19 107.7(2) 2 . . . ?
C19 C14 C15 C16 -1.6(4) . . . . ?
P1 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C15 C14 C19 C18 0.8(4) . . . . ?
P1 C14 C19 C18 -177.5(2) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_TPP2[Ni(3-cbdt)2]
_database_code_depnum_ccdc_archive 'CCDC 2283992'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 N2 Ni S4'
_chemical_formula_sum            'C62 H46 N2 Ni P2 S4'
_chemical_formula_weight         1067.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6337(3)
_cell_length_b                   10.8969(3)
_cell_length_c                   13.2465(4)
_cell_angle_alpha                80.1380(10)
_cell_angle_beta                 89.4560(10)
_cell_angle_gamma                87.2700(10)
_cell_volume                     1368.48(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.16

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             554
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28512
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5189
_reflns_number_gt                4273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5189
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 0.0000 0.03381(11) Uani 1 2 d S . P . .
S2 S -0.02949(6) 0.67545(5) 0.05716(4) 0.04656(14) Uani 1 1 d . . . . .
S1 S -0.04430(6) 0.39407(5) 0.14969(4) 0.04828(15) Uani 1 1 d . . . . .
P1 P 0.47263(6) 0.84158(5) 0.27750(4) 0.04170(14) Uani 1 1 d . . . . .
N1 N -0.1316(4) 0.2431(3) 0.4125(2) 0.1147(12) Uani 1 1 d . . . . .
C17 C 0.7619(3) 1.1206(3) 0.1012(3) 0.0846(10) Uani 1 1 d . . . . .
H17 H 0.8179 1.1792 0.0637 0.101 Uiso 1 1 calc R U . . .
C18 C 0.7634(3) 1.0018(3) 0.0798(2) 0.0748(8) Uani 1 1 d . . . . .
H18 H 0.8236 0.9793 0.0300 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6762(2) 0.9149(2) 0.13177(18) 0.0559(6) Uani 1 1 d . . . . .
H19 H 0.6758 0.8351 0.1159 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5897(2) 0.9481(2) 0.20738(18) 0.0494(5) Uani 1 1 d . . . . .
C27 C 0.2187(2) 0.9044(2) 0.36141(19) 0.0544(6) Uani 1 1 d . . . . .
H27 H 0.2439 0.8463 0.4190 0.065 Uiso 1 1 calc R U . . .
C28 C 0.0926(3) 0.9717(3) 0.3587(2) 0.0652(7) Uani 1 1 d . . . . .
H28 H 0.0327 0.9582 0.4146 0.078 Uiso 1 1 calc R U . . .
C29 C 0.0560(3) 1.0576(3) 0.2748(2) 0.0713(8) Uani 1 1 d . . . . .
H29 H -0.0281 1.1033 0.2742 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5327(2) 0.7906(2) 0.40714(17) 0.0497(5) Uani 1 1 d . . . . .
C9 C 0.6330(3) 0.8507(3) 0.4506(2) 0.0725(8) Uani 1 1 d . . . . .
H9 H 0.6717 0.9210 0.4133 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6762(4) 0.8056(4) 0.5509(3) 0.0953(11) Uani 1 1 d . . . . .
H10 H 0.7447 0.8456 0.5801 0.114 Uiso 1 1 calc R U . . .
C11 C 0.6195(5) 0.7045(4) 0.6058(3) 0.1051(13) Uani 1 1 d . . . . .
H11 H 0.6497 0.6747 0.6723 0.126 Uiso 1 1 calc R U . . .
C12 C 0.5184(5) 0.6458(3) 0.5644(3) 0.1029(12) Uani 1 1 d . . . . .
H12 H 0.4781 0.5774 0.6034 0.123 Uiso 1 1 calc R U . . .
C13 C 0.4750(4) 0.6872(3) 0.4645(2) 0.0764(8) Uani 1 1 d . . . . .
H13 H 0.4072 0.6456 0.4360 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6785(3) 1.1532(3) 0.1772(3) 0.0919(11) Uani 1 1 d . . . . .
H16 H 0.6801 1.2332 0.1927 0.110 Uiso 1 1 calc R U . . .
C15 C 0.5919(3) 1.0678(2) 0.2312(3) 0.0773(8) Uani 1 1 d . . . . .
H15 H 0.5353 1.0900 0.2831 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4600(2) 0.70603(19) 0.21903(16) 0.0414(5) Uani 1 1 d . . . . .
C21 C 0.3374(2) 0.6792(2) 0.1750(2) 0.0600(6) Uani 1 1 d . . . . .
H21 H 0.2590 0.7325 0.1748 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3324(3) 0.5730(3) 0.1315(2) 0.0751(8) Uani 1 1 d . . . . .
H22 H 0.2497 0.5535 0.1037 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4485(3) 0.4965(3) 0.1291(2) 0.0666(7) Uani 1 1 d . . . . .
H23 H 0.4446 0.4261 0.0985 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5713(3) 0.5226(2) 0.1716(2) 0.0595(6) Uani 1 1 d . . . . .
H24 H 0.6503 0.4708 0.1687 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5768(2) 0.6256(2) 0.21840(18) 0.0493(5) Uani 1 1 d . . . . .
H25 H 0.6585 0.6415 0.2497 0.059 Uiso 1 1 calc R U . . .
C31 C 0.2669(3) 1.0104(3) 0.1931(2) 0.0698(8) Uani 1 1 d . . . . .
H31 H 0.3250 1.0238 0.1362 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1413(3) 1.0767(3) 0.1923(2) 0.0825(9) Uani 1 1 d . . . . .
H30 H 0.1150 1.1347 0.1349 0.099 Uiso 1 1 calc R U . . .
C3 C -0.0571(2) 0.7191(2) 0.25484(19) 0.0543(6) Uani 1 1 d . . . . .
H3 H -0.0428 0.8023 0.2285 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0839(3) 0.6845(3) 0.3582(2) 0.0665(7) Uani 1 1 d . . . . .
H4 H -0.0872 0.7443 0.4007 0.080 Uiso 1 1 calc R U . . .
C5 C -0.1059(3) 0.5626(3) 0.39820(19) 0.0653(7) Uani 1 1 d . . . . .
H5 H -0.1280 0.5399 0.4672 0.078 Uiso 1 1 calc R U . . .
C6 C -0.0949(2) 0.4721(2) 0.33480(17) 0.0530(6) Uani 1 1 d . . . . .
C7 C -0.1149(3) 0.3445(3) 0.37722(19) 0.0740(8) Uani 1 1 d . . . . .
C1 C -0.0641(2) 0.5045(2) 0.22928(16) 0.0424(5) Uani 1 1 d . . . . .
C2 C -0.0509(2) 0.6315(2) 0.18907(16) 0.0416(5) Uani 1 1 d . . . . .
C26 C 0.3067(2) 0.9242(2) 0.27799(17) 0.0460(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
Ni1 S1 2.1664(5) 2_565 ?
Ni1 S1 2.1664(5) . ?
Ni1 S2 2.1792(5) 2_565 ?
Ni1 S2 2.1792(5) . ?
S2 C2 1.744(2) . ?
S1 C1 1.734(2) . ?
P1 C20 1.791(2) . ?
P1 C14 1.794(2) . ?
P1 C26 1.797(2) . ?
P1 C8 1.804(2) . ?
N1 C7 1.142(4) . ?
C17 C16 1.366(5) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C14 1.381(3) . ?
C19 H19 0.9300 . ?
C14 C15 1.394(3) . ?
C27 C26 1.380(3) . ?
C27 C28 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(4) . ?
C29 H29 0.9300 . ?
C8 C9 1.375(4) . ?
C8 C13 1.384(4) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 C15 1.382(4) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 C21 1.387(3) . ?
C20 C25 1.394(3) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C31 C30 1.378(4) . ?
C31 C26 1.381(3) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C3 C4 1.382(4) . ?
C3 C2 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C1 1.414(3) . ?
C6 C7 1.430(4) . ?
C1 C2 1.406(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
S1 Ni1 S1 180.0 2_565 . ?
S1 Ni1 S2 91.41(2) 2_565 2_565 ?
S1 Ni1 S2 88.59(2) . 2_565 ?
S1 Ni1 S2 88.59(2) 2_565 . ?
S1 Ni1 S2 91.41(2) . . ?
S2 Ni1 S2 180.0 2_565 . ?
C2 S2 Ni1 104.60(7) . . ?
C1 S1 Ni1 104.82(8) . . ?
C20 P1 C14 110.89(10) . . ?
C20 P1 C26 110.79(10) . . ?
C14 P1 C26 106.77(10) . . ?
C20 P1 C8 107.75(10) . . ?
C14 P1 C8 110.67(11) . . ?
C26 P1 C8 109.99(10) . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C14 C15 119.9(2) . . ?
C19 C14 P1 122.10(18) . . ?
C15 C14 P1 118.03(19) . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 P1 122.5(2) . . ?
C13 C8 P1 118.3(2) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C21 C20 C25 119.5(2) . . ?
C21 C20 P1 121.74(16) . . ?
C25 C20 P1 118.74(16) . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 C7 119.6(2) . . ?
C1 C6 C7 119.2(2) . . ?
N1 C7 C6 178.9(3) . . ?
C2 C1 C6 117.7(2) . . ?
C2 C1 S1 119.94(16) . . ?
C6 C1 S1 122.31(18) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 S2 121.74(18) . . ?
C1 C2 S2 118.62(16) . . ?
C27 C26 C31 119.2(2) . . ?
C27 C26 P1 121.63(18) . . ?
C31 C26 P1 119.16(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C17 C18 C19 2.9(5) . . . . ?
C17 C18 C19 C14 -1.6(4) . . . . ?
C18 C19 C14 C15 -0.5(4) . . . . ?
C18 C19 C14 P1 179.5(2) . . . . ?
C20 P1 C14 C19 -11.7(2) . . . . ?
C26 P1 C14 C19 -132.5(2) . . . . ?
C8 P1 C14 C19 107.8(2) . . . . ?
C20 P1 C14 C15 168.4(2) . . . . ?
C26 P1 C14 C15 47.6(2) . . . . ?
C8 P1 C14 C15 -72.1(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C20 P1 C8 C9 136.6(2) . . . . ?
C14 P1 C8 C9 15.2(2) . . . . ?
C26 P1 C8 C9 -102.5(2) . . . . ?
C20 P1 C8 C13 -43.4(2) . . . . ?
C14 P1 C8 C13 -164.8(2) . . . . ?
C26 P1 C8 C13 77.4(2) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
P1 C8 C9 C10 -179.2(2) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
P1 C8 C13 C12 -179.8(3) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C18 C17 C16 C15 -1.9(5) . . . . ?
C17 C16 C15 C14 -0.2(5) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
P1 C14 C15 C16 -178.6(3) . . . . ?
C14 P1 C20 C21 -114.1(2) . . . . ?
C26 P1 C20 C21 4.2(2) . . . . ?
C8 P1 C20 C21 124.6(2) . . . . ?
C14 P1 C20 C25 66.1(2) . . . . ?
C26 P1 C20 C25 -175.52(17) . . . . ?
C8 P1 C20 C25 -55.2(2) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
P1 C20 C21 C22 -179.5(2) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C20 -2.7(4) . . . . ?
C21 C20 C25 C24 2.0(4) . . . . ?
P1 C20 C25 C24 -178.23(19) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C26 C31 C30 C29 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 2.8(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
C5 C6 C1 C2 -2.7(3) . . . . ?
C7 C6 C1 C2 177.3(2) . . . . ?
C5 C6 C1 S1 177.89(18) . . . . ?
C7 C6 C1 S1 -2.0(3) . . . . ?
Ni1 S1 C1 C2 0.41(18) . . . . ?
Ni1 S1 C1 C6 179.77(16) . . . . ?
C4 C3 C2 C1 -3.8(3) . . . . ?
C4 C3 C2 S2 175.30(18) . . . . ?
C6 C1 C2 C3 5.2(3) . . . . ?
S1 C1 C2 C3 -175.45(15) . . . . ?
C6 C1 C2 S2 -173.95(15) . . . . ?
S1 C1 C2 S2 5.4(2) . . . . ?
Ni1 S2 C2 C3 172.68(16) . . . . ?
Ni1 S2 C2 C1 -8.23(17) . . . . ?
C28 C27 C26 C31 -0.4(4) . . . . ?
C28 C27 C26 P1 179.07(19) . . . . ?
C30 C31 C26 C27 0.7(4) . . . . ?
C30 C31 C26 P1 -178.8(2) . . . . ?
C20 P1 C26 C27 94.6(2) . . . . ?
C14 P1 C26 C27 -144.5(2) . . . . ?
C8 P1 C26 C27 -24.4(2) . . . . ?
C20 P1 C26 C31 -85.9(2) . . . . ?
C14 P1 C26 C31 34.9(2) . . . . ?
C8 P1 C26 C31 155.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27 N1 0.93 2.53 3.270(4) 136.5 2_566
C27 H27 N1 0.93 2.53 3.270(4) 136.5 2_566

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_tpp[Cu(3-cbdt)2]_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2283993'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P, C14 H6 Cu N2 S4'
_chemical_formula_sum            'C38 H26 Cu N2 P S4'
_chemical_formula_weight         733.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   7.7936(4)
_cell_length_b                   15.7909(9)
_cell_length_c                   14.0517(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.771(2)
_cell_angle_gamma                90
_cell_volume                     1720.55(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3873
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.88

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33080
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6083
_reflns_number_gt                3750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6083
_refine_ls_number_parameters     416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73709(13) 0.56008(7) 0.51658(6) 0.0512(3) Uani 1 1 d . . . . .
P1 P 0.3400(3) 0.31335(12) 0.15056(14) 0.0464(5) Uani 1 1 d . . . . .
S1 S 0.8675(3) 0.52314(13) 0.65467(15) 0.0641(7) Uani 1 1 d . . . . .
S2 S 0.6638(4) 0.43050(15) 0.48210(17) 0.0829(9) Uani 1 1 d . . . . .
S3 S 0.6072(3) 0.59250(12) 0.37706(15) 0.0616(6) Uani 1 1 d . . . . .
S4 S 0.8110(3) 0.69134(14) 0.54556(17) 0.0746(8) Uani 1 1 d . . . . .
N1 N 1.0925(11) 0.4299(6) 0.8785(6) 0.090(3) Uani 1 1 d . . . . .
N2 N 0.4302(12) 0.6619(5) 0.1405(6) 0.090(3) Uani 1 1 d . . . . .
C1 C 0.8438(10) 0.4128(5) 0.6546(5) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.7560(11) 0.3722(5) 0.5783(6) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.7385(11) 0.2839(6) 0.5786(6) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.6761 0.2570 0.5274 0.076 Uiso 1 1 calc R U . . .
C4 C 0.8128(13) 0.2367(6) 0.6541(7) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.8031 0.1780 0.6528 0.090 Uiso 1 1 calc R U . . .
C5 C 0.9000(12) 0.2753(6) 0.7301(7) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.9484 0.2430 0.7812 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9178(10) 0.3630(6) 0.7322(6) 0.057(2) Uani 1 1 d . . . . .
C7 C 1.0161(12) 0.4021(6) 0.8135(7) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.6484(10) 0.6997(5) 0.3645(6) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.7361(10) 0.7463(5) 0.4406(6) 0.054(2) Uani 1 1 d . . . . .
C10 C 0.7627(11) 0.8320(6) 0.4317(7) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.8231 0.8618 0.4814 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7004(13) 0.8733(6) 0.3499(8) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.7167 0.9314 0.3452 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6146(13) 0.8307(6) 0.2749(7) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.5734 0.8597 0.2197 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5892(11) 0.7441(6) 0.2816(6) 0.055(2) Uani 1 1 d . . . . .
C14 C 0.4993(13) 0.6990(6) 0.2041(7) 0.066(3) Uani 1 1 d . . . . .
C15 C 0.4919(9) 0.2534(5) 0.2282(5) 0.0440(18) Uani 1 1 d . . . . .
C16 C 0.6411(10) 0.2922(5) 0.2681(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.6611 0.3489 0.2553 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7591(12) 0.2474(6) 0.3262(6) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.8586 0.2743 0.3530 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7339(14) 0.1646(8) 0.3456(7) 0.090(3) Uani 1 1 d . . . . .
H18 H 0.8163 0.1343 0.3841 0.108 Uiso 1 1 calc R U . . .
C19 C 0.5830(15) 0.1255(6) 0.3069(7) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.5626 0.0690 0.3205 0.108 Uiso 1 1 calc R U . . .
C20 C 0.4638(12) 0.1706(5) 0.2484(6) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.3631 0.1442 0.2224 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4629(9) 0.3704(4) 0.0719(5) 0.0467(19) Uani 1 1 d . . . . .
C22 C 0.4419(11) 0.4566(5) 0.0557(6) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.3593 0.4863 0.0856 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5420(14) 0.4985(6) -0.0042(7) 0.080(3) Uani 1 1 d . . . . .
H23 H 0.5284 0.5565 -0.0138 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6626(14) 0.4547(7) -0.0502(7) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.7289 0.4832 -0.0914 0.100 Uiso 1 1 calc R U . . .
C25 C 0.6851(13) 0.3704(6) -0.0357(6) 0.076(3) Uani 1 1 d . . . . .
H25 H 0.7658 0.3412 -0.0675 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5885(11) 0.3279(5) 0.0262(5) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.6073 0.2704 0.0375 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2168(9) 0.3862(4) 0.2140(5) 0.0499(19) Uani 1 1 d . . . . .
C28 C 0.2759(11) 0.4144(5) 0.3044(6) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.3788 0.3940 0.3352 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1789(15) 0.4739(7) 0.3487(7) 0.086(3) Uani 1 1 d . . . . .
H29 H 0.2192 0.4945 0.4089 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0264(16) 0.5023(7) 0.3054(9) 0.092(4) Uani 1 1 d . . . . .
H30 H -0.0372 0.5417 0.3363 0.110 Uiso 1 1 calc R U . . .
C31 C -0.0344(13) 0.4738(6) 0.2173(9) 0.084(3) Uani 1 1 d . . . . .
H31 H -0.1403 0.4926 0.1887 0.101 Uiso 1 1 calc R U . . .
C32 C 0.0619(11) 0.4165(5) 0.1701(6) 0.066(2) Uani 1 1 d . . . . .
H32 H 0.0224 0.3983 0.1089 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1907(10) 0.2419(4) 0.0877(6) 0.0486(19) Uani 1 1 d . . . . .
C34 C 0.0648(11) 0.2056(5) 0.1373(7) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.0547 0.2211 0.2003 0.090 Uiso 1 1 calc R U . . .
C35 C -0.0463(13) 0.1462(6) 0.0923(9) 0.093(3) Uani 1 1 d . . . . .
H35 H -0.1311 0.1210 0.1250 0.112 Uiso 1 1 calc R U . . .
C36 C -0.0296(16) 0.1250(6) -0.0010(10) 0.098(4) Uani 1 1 d . . . . .
H36 H -0.1048 0.0857 -0.0319 0.118 Uiso 1 1 calc R U . . .
C37 C 0.0940(17) 0.1601(6) -0.0488(7) 0.094(4) Uani 1 1 d . . . . .
H37 H 0.1053 0.1441 -0.1115 0.112 Uiso 1 1 calc R U . . .
C38 C 0.2036(12) 0.2199(5) -0.0045(6) 0.066(3) Uani 1 1 d . . . . .
H38 H 0.2868 0.2452 -0.0381 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.166(3) . ?
Cu1 S3 2.175(2) . ?
Cu1 S1 2.177(2) . ?
Cu1 S4 2.179(2) . ?
P1 C21 1.779(8) . ?
P1 C33 1.789(7) . ?
P1 C27 1.792(7) . ?
P1 C15 1.797(7) . ?
S1 C1 1.751(8) . ?
S2 C2 1.731(8) . ?
S3 C8 1.736(8) . ?
S4 C9 1.760(8) . ?
N1 C7 1.127(10) . ?
N2 C14 1.155(11) . ?
C1 C2 1.372(10) . ?
C1 C6 1.419(10) . ?
C2 C3 1.400(11) . ?
C3 C4 1.376(11) . ?
C4 C5 1.351(12) . ?
C5 C6 1.392(11) . ?
C6 C7 1.448(12) . ?
C8 C13 1.398(10) . ?
C8 C9 1.415(11) . ?
C9 C10 1.376(11) . ?
C10 C11 1.368(11) . ?
C11 C12 1.366(12) . ?
C12 C13 1.387(12) . ?
C13 C14 1.425(12) . ?
C15 C20 1.360(9) . ?
C15 C16 1.382(10) . ?
C16 C17 1.364(11) . ?
C17 C18 1.355(13) . ?
C18 C19 1.390(14) . ?
C19 C20 1.375(11) . ?
C21 C22 1.388(9) . ?
C21 C26 1.396(9) . ?
C22 C23 1.373(11) . ?
C23 C24 1.379(12) . ?
C24 C25 1.355(12) . ?
C25 C26 1.380(11) . ?
C27 C28 1.381(9) . ?
C27 C32 1.384(10) . ?
C28 C29 1.392(12) . ?
C29 C30 1.356(13) . ?
C30 C31 1.357(13) . ?
C31 C32 1.386(12) . ?
C33 C38 1.355(10) . ?
C33 C34 1.383(11) . ?
C34 C35 1.385(12) . ?
C35 C36 1.373(13) . ?
C36 C37 1.348(14) . ?
C37 C38 1.378(12) . ?

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
S2 Cu1 S3 86.12(9) . . ?
S2 Cu1 S1 92.02(9) . . ?
S3 Cu1 S1 178.05(11) . . ?
S2 Cu1 S4 177.86(11) . . ?
S3 Cu1 S4 92.00(9) . . ?
S1 Cu1 S4 89.84(9) . . ?
C21 P1 C33 112.1(4) . . ?
C21 P1 C27 109.4(3) . . ?
C33 P1 C27 107.3(4) . . ?
C21 P1 C15 106.3(3) . . ?
C33 P1 C15 108.9(3) . . ?
C27 P1 C15 112.9(3) . . ?
C1 S1 Cu1 103.1(3) . . ?
C2 S2 Cu1 104.4(3) . . ?
C8 S3 Cu1 104.3(3) . . ?
C9 S4 Cu1 104.7(3) . . ?
C2 C1 C6 118.3(8) . . ?
C2 C1 S1 120.6(6) . . ?
C6 C1 S1 121.1(6) . . ?
C1 C2 C3 120.2(8) . . ?
C1 C2 S2 119.8(7) . . ?
C3 C2 S2 119.9(7) . . ?
C4 C3 C2 120.6(9) . . ?
C5 C4 C3 120.3(9) . . ?
C4 C5 C6 120.4(9) . . ?
C5 C6 C1 120.2(9) . . ?
C5 C6 C7 119.0(9) . . ?
C1 C6 C7 120.8(8) . . ?
N1 C7 C6 177.6(11) . . ?
C13 C8 C9 117.6(8) . . ?
C13 C8 S3 121.7(7) . . ?
C9 C8 S3 120.7(6) . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 S4 121.3(7) . . ?
C8 C9 S4 118.1(6) . . ?
C11 C10 C9 120.0(9) . . ?
C12 C11 C10 121.2(9) . . ?
C11 C12 C13 119.7(9) . . ?
C12 C13 C8 120.9(9) . . ?
C12 C13 C14 120.3(8) . . ?
C8 C13 C14 118.8(9) . . ?
N2 C14 C13 178.4(11) . . ?
C20 C15 C16 119.2(7) . . ?
C20 C15 P1 121.5(6) . . ?
C16 C15 P1 119.3(6) . . ?
C17 C16 C15 120.2(8) . . ?
C18 C17 C16 121.2(10) . . ?
C17 C18 C19 118.9(9) . . ?
C20 C19 C18 119.9(9) . . ?
C15 C20 C19 120.6(9) . . ?
C22 C21 C26 118.2(7) . . ?
C22 C21 P1 122.5(6) . . ?
C26 C21 P1 119.3(6) . . ?
C23 C22 C21 120.6(8) . . ?
C22 C23 C24 120.1(9) . . ?
C25 C24 C23 120.5(9) . . ?
C24 C25 C26 120.1(9) . . ?
C25 C26 C21 120.5(8) . . ?
C28 C27 C32 119.6(7) . . ?
C28 C27 P1 121.3(6) . . ?
C32 C27 P1 119.1(6) . . ?
C27 C28 C29 118.9(9) . . ?
C30 C29 C28 120.9(10) . . ?
C29 C30 C31 120.6(11) . . ?
C30 C31 C32 119.8(10) . . ?
C27 C32 C31 120.1(9) . . ?
C38 C33 C34 120.0(7) . . ?
C38 C33 P1 121.8(7) . . ?
C34 C33 P1 118.1(6) . . ?
C33 C34 C35 119.6(9) . . ?
C36 C35 C34 119.1(10) . . ?
C37 C36 C35 121.1(10) . . ?
C36 C37 C38 119.9(11) . . ?
C33 C38 C37 120.3(9) . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_tpp2Ni3cbdt
_database_code_depnum_ccdc_archive 'CCDC 2283990'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 N2 Ni S4'
_chemical_formula_sum            'C62 H46 N2 Ni P2 S4'
_chemical_formula_weight         1067.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

_cell_length_a                   13.5065(8)
_cell_length_b                   14.3303(9)
_cell_length_c                   14.8428(10)
_cell_angle_alpha                86.334(2)
_cell_angle_beta                 77.455(2)
_cell_angle_gamma                70.668(2)
_cell_volume                     2646.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4087
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.25

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51398
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9333
_reflns_number_gt                4225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9333
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.0000 0.0713(3) Uani 1 2 d S . P . .
Ni2 Ni 0.0000 0.5000 0.5000 0.0788(3) Uani 1 2 d S . P . .
P1 P 0.80741(10) 0.02888(9) 0.40743(9) 0.0561(4) Uani 1 1 d . . . . .
P2 P 0.75822(11) 0.57686(10) 0.10121(9) 0.0625(4) Uani 1 1 d . . . . .
S1 S 0.63371(13) 0.05600(12) -0.01271(10) 0.0853(5) Uani 1 1 d . . . . .
S2 S 0.39543(13) 0.12614(13) 0.08555(11) 0.0953(5) Uani 1 1 d . . . . .
S3 S 0.16896(14) 0.45395(11) 0.44427(11) 0.0900(5) Uani 1 1 d . . . . .
S4 S 0.02201(15) 0.38792(11) 0.60779(11) 0.0899(5) Uani 1 1 d . . . . .
C1 C 0.5858(7) 0.1552(5) 0.0641(4) 0.0849(18) Uani 1 1 d . . . . .
C2 C 0.4762(7) 0.1892(5) 0.1069(5) 0.0923(19) Uani 1 1 d . . . . .
C3 C 0.4374(7) 0.2695(6) 0.1670(5) 0.121(3) Uani 1 1 d . . . . .
H3 H 0.3645 0.2936 0.1932 0.145 Uiso 1 1 calc R U . . .
C4 C 0.5074(11) 0.3149(7) 0.1887(7) 0.158(4) Uani 1 1 d . . . . .
H4 H 0.4802 0.3691 0.2286 0.190 Uiso 1 1 calc R U . . .
C5 C 0.6153(10) 0.2799(7) 0.1513(6) 0.133(3) Uani 1 1 d . . . . .
H5 H 0.6617 0.3089 0.1668 0.160 Uiso 1 1 calc R U . . .
C6 C 0.6541(8) 0.2005(6) 0.0899(5) 0.105(2) Uani 1 1 d . . . . .
C7 C 0.7666(10) 0.1612(7) 0.0573(5) 0.125(3) Uani 1 1 d . . . . .
C8 C 0.2245(6) 0.3736(4) 0.5263(4) 0.0769(17) Uani 1 1 d . . . . .
C9 C 0.1585(5) 0.3415(4) 0.5986(4) 0.0764(16) Uani 1 1 d . . . . .
C10 C 0.2056(6) 0.2727(4) 0.6618(4) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.1618 0.2500 0.7090 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3139(8) 0.2384(5) 0.6555(5) 0.104(2) Uani 1 1 d . . . . .
H11 H 0.3432 0.1928 0.6979 0.124 Uiso 1 1 calc R U . . .
C12 C 0.3789(6) 0.2711(5) 0.5869(5) 0.101(2) Uani 1 1 d . . . . .
H12 H 0.4528 0.2483 0.5823 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3334(7) 0.3396(4) 0.5230(5) 0.0914(19) Uani 1 1 d . . . . .
C14 C 0.4014(8) 0.3759(6) 0.4554(7) 0.119(3) Uani 1 1 d . . . . .
C15 C 0.7978(4) 0.1539(4) 0.4256(3) 0.0634(14) Uani 1 1 d . . . . .
C16 C 0.8826(5) 0.1693(4) 0.4537(4) 0.0817(17) Uani 1 1 d . . . . .
H16 H 0.9447 0.1166 0.4560 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8745(7) 0.2638(6) 0.4785(5) 0.107(2) Uani 1 1 d . . . . .
H17 H 0.9309 0.2750 0.4975 0.128 Uiso 1 1 calc R U . . .
C18 C 0.7843(8) 0.3388(6) 0.4745(5) 0.126(3) Uani 1 1 d . . . . .
H18 H 0.7783 0.4019 0.4920 0.151 Uiso 1 1 calc R U . . .
C19 C 0.7019(6) 0.3252(5) 0.4457(6) 0.123(3) Uani 1 1 d . . . . .
H19 H 0.6402 0.3786 0.4441 0.147 Uiso 1 1 calc R U . . .
C20 C 0.7088(5) 0.2317(4) 0.4184(4) 0.0922(19) Uani 1 1 d . . . . .
H20 H 0.6537 0.2227 0.3956 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7997(3) -0.0318(3) 0.5174(3) 0.0515(12) Uani 1 1 d . . . . .
C22 C 0.7868(4) 0.0172(4) 0.5981(4) 0.0695(15) Uani 1 1 d . . . . .
H22 H 0.7849 0.0827 0.5967 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7767(4) -0.0316(5) 0.6806(4) 0.0787(16) Uani 1 1 d . . . . .
H23 H 0.7676 0.0018 0.7351 0.094 Uiso 1 1 calc R U . . .
C24 C 0.7798(4) -0.1278(5) 0.6844(4) 0.0734(15) Uani 1 1 d . . . . .
H24 H 0.7736 -0.1597 0.7409 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7921(4) -0.1770(4) 0.6050(4) 0.0733(15) Uani 1 1 d . . . . .
H25 H 0.7953 -0.2429 0.6069 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7996(4) -0.1283(4) 0.5215(3) 0.0671(14) Uani 1 1 d . . . . .
H26 H 0.8047 -0.1609 0.4677 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9309(4) -0.0300(4) 0.3279(3) 0.0585(13) Uani 1 1 d . . . . .
C28 C 0.9927(4) -0.1259(4) 0.3382(4) 0.0675(14) Uani 1 1 d . . . . .
H28 H 0.9726 -0.1626 0.3885 0.081 Uiso 1 1 calc R U . . .
C29 C 1.0840(5) -0.1670(5) 0.2738(5) 0.0835(17) Uani 1 1 d . . . . .
H29 H 1.1265 -0.2317 0.2814 0.100 Uiso 1 1 calc R U . . .
C30 C 1.1144(5) -0.1158(6) 0.1990(5) 0.0886(19) Uani 1 1 d . . . . .
H30 H 1.1773 -0.1443 0.1560 0.106 Uiso 1 1 calc R U . . .
C31 C 1.0499(6) -0.0208(6) 0.1880(4) 0.0934(19) Uani 1 1 d . . . . .
H31 H 1.0681 0.0142 0.1357 0.112 Uiso 1 1 calc R U . . .
C32 C 0.9604(5) 0.0227(4) 0.2521(4) 0.0772(16) Uani 1 1 d . . . . .
H32 H 0.9190 0.0879 0.2449 0.093 Uiso 1 1 calc R U . . .
C33 C 0.6975(4) 0.0269(3) 0.3606(4) 0.0576(13) Uani 1 1 d . . . . .
C34 C 0.7087(4) 0.0005(4) 0.2714(4) 0.0659(14) Uani 1 1 d . . . . .
H34 H 0.7767 -0.0199 0.2334 0.079 Uiso 1 1 calc R U . . .
C35 C 0.6212(6) 0.0035(4) 0.2367(4) 0.0827(17) Uani 1 1 d . . . . .
H35 H 0.6299 -0.0151 0.1758 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5221(6) 0.0339(5) 0.2921(5) 0.092(2) Uani 1 1 d . . . . .
H36 H 0.4628 0.0366 0.2686 0.110 Uiso 1 1 calc R U . . .
C37 C 0.5083(5) 0.0603(5) 0.3808(5) 0.096(2) Uani 1 1 d . . . . .
H37 H 0.4399 0.0810 0.4179 0.116 Uiso 1 1 calc R U . . .
C38 C 0.5967(5) 0.0563(4) 0.4166(4) 0.0784(16) Uani 1 1 d . . . . .
H38 H 0.5877 0.0734 0.4779 0.094 Uiso 1 1 calc R U . . .
C39 C 0.6241(4) 0.6238(4) 0.1672(4) 0.0662(14) Uani 1 1 d . . . . .
C40 C 0.5521(5) 0.7071(5) 0.1385(4) 0.107(2) Uani 1 1 d . . . . .
H40 H 0.5738 0.7392 0.0851 0.128 Uiso 1 1 calc R U . . .
C41 C 0.4484(6) 0.7433(6) 0.1880(6) 0.125(3) Uani 1 1 d . . . . .
H41 H 0.4010 0.8005 0.1688 0.150 Uiso 1 1 calc R U . . .
C42 C 0.4154(5) 0.6964(6) 0.2639(5) 0.104(2) Uani 1 1 d . . . . .
H42 H 0.3455 0.7214 0.2977 0.125 Uiso 1 1 calc R U . . .
C43 C 0.4836(7) 0.6137(6) 0.2907(5) 0.102(2) Uani 1 1 d . . . . .
H43 H 0.4595 0.5805 0.3422 0.123 Uiso 1 1 calc R U . . .
C44 C 0.5883(6) 0.5766(4) 0.2440(4) 0.0939(19) Uani 1 1 d . . . . .
H44 H 0.6346 0.5196 0.2645 0.113 Uiso 1 1 calc R U . . .
C45 C 0.8335(4) 0.4698(4) 0.1560(3) 0.0632(14) Uani 1 1 d . . . . .
C46 C 0.8559(5) 0.4803(4) 0.2401(4) 0.0874(18) Uani 1 1 d . . . . .
H46 H 0.8269 0.5414 0.2702 0.105 Uiso 1 1 calc R U . . .
C47 C 0.9213(6) 0.4004(5) 0.2804(4) 0.099(2) Uani 1 1 d . . . . .
H47 H 0.9377 0.4085 0.3365 0.118 Uiso 1 1 calc R U . . .
C48 C 0.9618(5) 0.3101(5) 0.2379(5) 0.0917(19) Uani 1 1 d . . . . .
H48 H 1.0057 0.2565 0.2649 0.110 Uiso 1 1 calc R U . . .
C49 C 0.9373(5) 0.2989(4) 0.1552(5) 0.0888(18) Uani 1 1 d . . . . .
H49 H 0.9644 0.2373 0.1262 0.107 Uiso 1 1 calc R U . . .
C50 C 0.8726(4) 0.3783(4) 0.1148(4) 0.0735(15) Uani 1 1 d . . . . .
H50 H 0.8555 0.3697 0.0592 0.088 Uiso 1 1 calc R U . . .
C51 C 0.7520(5) 0.5429(4) -0.0102(4) 0.0660(14) Uani 1 1 d . . . . .
C52 C 0.8182(4) 0.5598(4) -0.0888(4) 0.0703(15) Uani 1 1 d . . . . .
H52 H 0.8651 0.5938 -0.0849 0.084 Uiso 1 1 calc R U . . .
C53 C 0.8165(5) 0.5274(5) -0.1729(4) 0.0886(18) Uani 1 1 d . . . . .
H53 H 0.8620 0.5396 -0.2255 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7491(6) 0.4777(5) -0.1800(5) 0.101(2) Uani 1 1 d . . . . .
H54 H 0.7483 0.4561 -0.2375 0.121 Uiso 1 1 calc R U . . .
C55 C 0.6826(6) 0.4593(5) -0.1038(5) 0.107(2) Uani 1 1 d . . . . .
H55 H 0.6373 0.4242 -0.1091 0.129 Uiso 1 1 calc R U . . .
C56 C 0.6820(5) 0.4925(5) -0.0184(4) 0.0930(19) Uani 1 1 d . . . . .
H56 H 0.6349 0.4812 0.0337 0.112 Uiso 1 1 calc R U . . .
C57 C 0.8264(4) 0.6660(4) 0.0917(3) 0.0621(13) Uani 1 1 d . . . . .
C58 C 0.7807(5) 0.7596(4) 0.0630(4) 0.0937(19) Uani 1 1 d . . . . .
H58 H 0.7136 0.7777 0.0478 0.112 Uiso 1 1 calc R U . . .
C59 C 0.8350(6) 0.8284(4) 0.0565(5) 0.100(2) Uani 1 1 d . . . . .
H59 H 0.8036 0.8922 0.0367 0.120 Uiso 1 1 calc R U . . .
C60 C 0.9314(5) 0.8037(5) 0.0784(4) 0.0823(17) Uani 1 1 d . . . . .
H60 H 0.9662 0.8505 0.0745 0.099 Uiso 1 1 calc R U . . .
C61 C 0.9781(5) 0.7116(5) 0.1060(4) 0.0892(18) Uani 1 1 d . . . . .
H61 H 1.0452 0.6943 0.1210 0.107 Uiso 1 1 calc R U . . .
C62 C 0.9261(5) 0.6430(4) 0.1121(4) 0.0786(16) Uani 1 1 d . . . . .
H62 H 0.9594 0.5791 0.1307 0.094 Uiso 1 1 calc R U . . .
N1 N 0.8587(7) 0.1286(8) 0.0366(6) 0.176(4) Uani 1 1 d . . . . .
N2 N 0.4591(6) 0.4075(6) 0.4037(6) 0.169(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1677(17) . ?
Ni1 S2 2.1677(17) 2_655 ?
Ni1 S1 2.1755(16) 2_655 ?
Ni1 S1 2.1756(16) . ?
Ni2 S3 2.1402(18) 2_566 ?
Ni2 S3 2.1402(18) . ?
Ni2 S4 2.1885(14) 2_566 ?
Ni2 S4 2.1886(14) . ?
P1 C33 1.779(5) . ?
P1 C15 1.787(5) . ?
P1 C27 1.797(5) . ?
P1 C21 1.799(5) . ?
P2 C51 1.780(5) . ?
P2 C57 1.788(5) . ?
P2 C39 1.789(5) . ?
P2 C45 1.793(5) . ?
S1 C1 1.737(7) . ?
S2 C2 1.716(7) . ?
S3 C8 1.737(6) . ?
S4 C9 1.718(6) . ?
C1 C2 1.409(8) . ?
C1 C6 1.415(9) . ?
C2 C3 1.386(9) . ?
C3 C4 1.410(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(11) . ?
C7 N1 1.152(11) . ?
C8 C13 1.378(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.408(7) . ?
C10 C11 1.364(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(10) . ?
C14 N2 1.154(9) . ?
C15 C20 1.361(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.342(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.376(6) . ?
C21 C26 1.381(6) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.371(7) . ?
C27 C32 1.375(7) . ?
C28 C29 1.364(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.353(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.364(6) . ?
C33 C38 1.376(7) . ?
C34 C35 1.376(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.349(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.366(7) . ?
C39 C40 1.379(7) . ?
C40 C41 1.375(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.343(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.337(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.369(7) . ?
C45 C46 1.376(6) . ?
C46 C47 1.386(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.363(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.371(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.378(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.369(7) . ?
C51 C56 1.394(7) . ?
C52 C53 1.367(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.353(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.362(7) . ?
C57 C62 1.373(7) . ?
C58 C59 1.398(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.339(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.342(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.373(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

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
S2 Ni1 S2 180.0 . 2_655 ?
S2 Ni1 S1 89.58(7) . 2_655 ?
S2 Ni1 S1 90.42(7) 2_655 2_655 ?
S2 Ni1 S1 90.42(7) . . ?
S2 Ni1 S1 89.58(7) 2_655 . ?
S1 Ni1 S1 180.0 2_655 . ?
S3 Ni2 S3 180.0 2_566 . ?
S3 Ni2 S4 91.30(6) 2_566 2_566 ?
S3 Ni2 S4 88.70(6) . 2_566 ?
S3 Ni2 S4 88.70(6) 2_566 . ?
S3 Ni2 S4 91.30(6) . . ?
S4 Ni2 S4 180.0 2_566 . ?
C33 P1 C15 109.7(2) . . ?
C33 P1 C27 109.5(2) . . ?
C15 P1 C27 108.9(2) . . ?
C33 P1 C21 108.2(2) . . ?
C15 P1 C21 108.3(2) . . ?
C27 P1 C21 112.2(2) . . ?
C51 P2 C57 110.4(3) . . ?
C51 P2 C39 108.1(2) . . ?
C57 P2 C39 111.7(2) . . ?
C51 P2 C45 109.2(2) . . ?
C57 P2 C45 107.5(2) . . ?
C39 P2 C45 110.0(2) . . ?
C1 S1 Ni1 104.6(3) . . ?
C2 S2 Ni1 106.2(3) . . ?
C8 S3 Ni2 104.2(3) . . ?
C9 S4 Ni2 104.3(2) . . ?
C2 C1 C6 117.9(7) . . ?
C2 C1 S1 119.7(6) . . ?
C6 C1 S1 122.4(7) . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 S2 122.0(7) . . ?
C1 C2 S2 118.2(6) . . ?
C2 C3 C4 120.6(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.8(10) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 122.1(9) . . ?
C5 C6 C7 117.9(9) . . ?
C1 C6 C7 119.9(8) . . ?
N1 C7 C6 175.6(9) . . ?
C13 C8 C9 117.8(6) . . ?
C13 C8 S3 122.1(5) . . ?
C9 C8 S3 120.1(5) . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 S4 118.7(5) . . ?
C10 C9 S4 122.1(6) . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.4(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C14 119.4(6) . . ?
C8 C13 C12 122.1(7) . . ?
C14 C13 C12 118.5(8) . . ?
N2 C14 C13 176.2(11) . . ?
C20 C15 C16 120.1(5) . . ?
C20 C15 P1 122.4(4) . . ?
C16 C15 P1 117.3(4) . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.8(7) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 118.7(6) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 P1 121.8(4) . . ?
C26 C21 P1 118.9(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.7(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.8(5) . . ?
C28 C27 P1 122.3(4) . . ?
C32 C27 P1 117.9(4) . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.4(6) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 119.1(5) . . ?
C34 C33 P1 122.8(4) . . ?
C38 C33 P1 118.2(4) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 119.6(6) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C44 C39 C40 118.1(6) . . ?
C44 C39 P2 121.9(5) . . ?
C40 C39 P2 120.0(4) . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.3(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.7(7) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C43 119.8(6) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C50 C45 C46 119.0(5) . . ?
C50 C45 P2 121.8(4) . . ?
C46 C45 P2 119.2(4) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 120.4(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.4(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C56 118.2(5) . . ?
C52 C51 P2 122.1(4) . . ?
C56 C51 P2 119.6(5) . . ?
C53 C52 C51 121.0(6) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.3(7) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.2(7) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 119.9(6) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C58 C57 C62 117.6(5) . . ?
C58 C57 P2 120.6(4) . . ?
C62 C57 P2 121.8(4) . . ?
C57 C58 C59 119.8(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.9(5) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.1(6) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 119.6(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C57 121.9(5) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ACNTPP2Ni3cbdt2
_database_code_depnum_ccdc_archive 'CCDC 2283991'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 N2 Ni S4, C2 H3 N'
_chemical_formula_sum            'C64 H49 N3 Ni P2 S4'
_chemical_formula_weight         1108.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2071(4)
_cell_length_b                   12.4949(5)
_cell_length_c                   20.7404(8)
_cell_angle_alpha                84.3920(10)
_cell_angle_beta                 80.9410(10)
_cell_angle_gamma                76.7470(10)
_cell_volume                     2785.96(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48752
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10552
_reflns_number_gt                8000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+3.3958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10552
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.0000 0.0626(2) Uani 1 2 d S . P . .
Ni2 Ni 1.0000 0.0000 0.5000 0.03848(14) Uani 1 2 d S . P . .
S2 S 0.44011(10) 0.34465(10) 0.01838(5) 0.0747(3) Uani 1 1 d . . . . .
S1 S 0.69320(10) 0.41471(10) -0.00166(5) 0.0747(3) Uani 1 1 d . . . . .
S3 S 0.86558(8) 0.14330(7) 0.46964(4) 0.0477(2) Uani 1 1 d . . . . .
S4 S 0.91351(7) 0.01065(7) 0.60127(4) 0.04503(19) Uani 1 1 d . . . . .
P1 P 0.34428(7) 0.28581(7) 0.29565(4) 0.03991(18) Uani 1 1 d . . . . .
P2 P 0.83692(7) 0.86711(7) 0.25318(4) 0.04114(19) Uani 1 1 d . . . . .
N2 N 0.6351(4) 0.4079(3) 0.43812(18) 0.0870(11) Uani 1 1 d . . . . .
C1 C 0.6904(4) 0.2758(3) 0.01001(15) 0.0605(10) Uani 1 1 d . . . . .
C2 C 0.5771(4) 0.2442(4) 0.01729(16) 0.0689(11) Uani 1 1 d . . . . .
C3 C 0.5767(5) 0.1299(4) 0.02299(19) 0.0810(13) Uani 1 1 d . . . . .
H3 H 0.5017 0.1084 0.0264 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6833(6) 0.0507(5) 0.0237(2) 0.0962(15) Uani 1 1 d . . . . .
H4 H 0.6801 -0.0234 0.0271 0.115 Uiso 1 1 calc R U . . .
C5 C 0.7956(5) 0.0804(4) 0.0192(2) 0.0889(14) Uani 1 1 d . . . . .
H5 H 0.8681 0.0267 0.0209 0.107 Uiso 1 1 calc R U . . .
C6 C 0.7990(4) 0.1908(4) 0.01232(17) 0.0717(11) Uani 1 1 d . . . . .
C7 C 0.9170(5) 0.2203(4) 0.0068(2) 0.0857(13) Uani 1 1 d . . . . .
C8 C 0.7828(3) 0.1950(3) 0.54243(15) 0.0413(7) Uani 1 1 d . . . . .
C9 C 0.8066(3) 0.1367(3) 0.60247(15) 0.0425(7) Uani 1 1 d . . . . .
C10 C 0.7424(3) 0.1793(3) 0.66072(16) 0.0545(8) Uani 1 1 d . . . . .
H10 H 0.7598 0.1417 0.7003 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6534(3) 0.2763(3) 0.66092(18) 0.0615(9) Uani 1 1 d . . . . .
H11 H 0.6121 0.3036 0.7004 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6257(3) 0.3324(3) 0.60315(17) 0.0547(8) Uani 1 1 d . . . . .
H12 H 0.5641 0.3965 0.6032 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6909(3) 0.2924(3) 0.54410(15) 0.0445(7) Uani 1 1 d . . . . .
C14 C 0.6614(3) 0.3559(3) 0.48419(19) 0.0580(9) Uani 1 1 d . . . . .
C15 C 0.4427(3) 0.3776(2) 0.26206(14) 0.0405(7) Uani 1 1 d . . . . .
C16 C 0.5050(3) 0.4203(3) 0.30348(15) 0.0447(7) Uani 1 1 d . . . . .
H16 H 0.4947 0.4009 0.3481 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5815(3) 0.4908(3) 0.27848(17) 0.0538(8) Uani 1 1 d . . . . .
H17 H 0.6244 0.5176 0.3060 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5942(3) 0.5215(3) 0.21276(19) 0.0586(9) Uani 1 1 d . . . . .
H18 H 0.6450 0.5699 0.1959 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5325(3) 0.4813(3) 0.17179(18) 0.0622(10) Uani 1 1 d . . . . .
H19 H 0.5413 0.5031 0.1274 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4575(3) 0.4086(3) 0.19563(15) 0.0513(8) Uani 1 1 d . . . . .
H20 H 0.4172 0.3807 0.1674 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2930(3) 0.2297(3) 0.23119(15) 0.0454(7) Uani 1 1 d . . . . .
C22 C 0.3681(4) 0.1408(3) 0.20033(19) 0.0654(10) Uani 1 1 d . . . . .
H22 H 0.4448 0.1093 0.2135 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3305(4) 0.0979(3) 0.1498(2) 0.0750(12) Uani 1 1 d . . . . .
H23 H 0.3815 0.0375 0.1293 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2183(4) 0.1444(3) 0.1300(2) 0.0732(11) Uani 1 1 d . . . . .
H24 H 0.1929 0.1157 0.0960 0.088 Uiso 1 1 calc R U . . .
C25 C 0.1441(4) 0.2325(4) 0.1600(2) 0.0846(14) Uani 1 1 d . . . . .
H25 H 0.0681 0.2642 0.1461 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1802(4) 0.2755(3) 0.2107(2) 0.0710(11) Uani 1 1 d . . . . .
H26 H 0.1282 0.3355 0.2312 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4252(3) 0.1729(3) 0.34386(15) 0.0424(7) Uani 1 1 d . . . . .
C28 C 0.5416(3) 0.1673(3) 0.35857(19) 0.0609(10) Uani 1 1 d . . . . .
H28 H 0.5831 0.2229 0.3426 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5976(3) 0.0792(3) 0.3971(2) 0.0673(10) Uani 1 1 d . . . . .
H29 H 0.6760 0.0768 0.4074 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5397(3) -0.0039(3) 0.42005(18) 0.0592(9) Uani 1 1 d . . . . .
H30 H 0.5776 -0.0624 0.4463 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4268(4) -0.0005(4) 0.4043(2) 0.0892(15) Uani 1 1 d . . . . .
H31 H 0.3875 -0.0581 0.4190 0.107 Uiso 1 1 calc R U . . .
C32 C 0.3684(4) 0.0877(4) 0.3665(2) 0.0848(15) Uani 1 1 d . . . . .
H32 H 0.2900 0.0891 0.3565 0.102 Uiso 1 1 calc R U . . .
C33 C 0.2113(3) 0.3626(3) 0.34427(15) 0.0435(7) Uani 1 1 d . . . . .
C34 C 0.1147(4) 0.3127(3) 0.3717(2) 0.0720(11) Uani 1 1 d . . . . .
H34 H 0.1200 0.2388 0.3659 0.086 Uiso 1 1 calc R U . . .
C35 C 0.0113(4) 0.3727(4) 0.4073(2) 0.0866(14) Uani 1 1 d . . . . .
H35 H -0.0535 0.3393 0.4253 0.104 Uiso 1 1 calc R U . . .
C36 C 0.0030(4) 0.4811(4) 0.4165(2) 0.0777(12) Uani 1 1 d . . . . .
H36 H -0.0677 0.5211 0.4403 0.093 Uiso 1 1 calc R U . . .
C37 C 0.0976(4) 0.5307(3) 0.3911(2) 0.0739(11) Uani 1 1 d . . . . .
H37 H 0.0922 0.6041 0.3980 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2016(3) 0.4716(3) 0.35492(18) 0.0576(9) Uani 1 1 d . . . . .
H38 H 0.2661 0.5058 0.3375 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8132(3) 1.0148(3) 0.24596(15) 0.0437(7) Uani 1 1 d . . . . .
C40 C 0.7492(3) 1.0746(3) 0.19777(16) 0.0572(9) Uani 1 1 d . . . . .
H40 H 0.7121 1.0388 0.1718 0.069 Uiso 1 1 calc R U . . .
C41 C 0.7396(4) 1.1872(3) 0.18772(18) 0.0679(11) Uani 1 1 d . . . . .
H41 H 0.6974 1.2267 0.1547 0.081 Uiso 1 1 calc R U . . .
C42 C 0.7924(4) 1.2403(3) 0.2264(2) 0.0656(10) Uani 1 1 d . . . . .
H42 H 0.7851 1.3162 0.2200 0.079 Uiso 1 1 calc R U . . .
C43 C 0.8556(4) 1.1827(3) 0.2741(2) 0.0813(13) Uani 1 1 d . . . . .
H43 H 0.8912 1.2193 0.3003 0.098 Uiso 1 1 calc R U . . .
C44 C 0.8672(4) 1.0700(3) 0.2840(2) 0.0718(12) Uani 1 1 d . . . . .
H44 H 0.9116 1.0311 0.3164 0.086 Uiso 1 1 calc R U . . .
C45 C 0.8054(3) 0.8087(2) 0.33534(14) 0.0398(7) Uani 1 1 d . . . . .
C46 C 0.7286(4) 0.7352(3) 0.35067(18) 0.0617(10) Uani 1 1 d . . . . .
H46 H 0.6921 0.7143 0.3180 0.074 Uiso 1 1 calc R U . . .
C47 C 0.7055(4) 0.6922(3) 0.4143(2) 0.0702(11) Uani 1 1 d . . . . .
H47 H 0.6537 0.6426 0.4241 0.084 Uiso 1 1 calc R U . . .
C48 C 0.7584(3) 0.7221(3) 0.46283(18) 0.0599(9) Uani 1 1 d . . . . .
H48 H 0.7412 0.6946 0.5058 0.072 Uiso 1 1 calc R U . . .
C49 C 0.8367(4) 0.7927(3) 0.44780(17) 0.0635(10) Uani 1 1 d . . . . .
H49 H 0.8743 0.8120 0.4806 0.076 Uiso 1 1 calc R U . . .
C50 C 0.8609(3) 0.8358(3) 0.38464(16) 0.0561(9) Uani 1 1 d . . . . .
H50 H 0.9148 0.8835 0.3751 0.067 Uiso 1 1 calc R U . . .
C51 C 0.7349(3) 0.8319(3) 0.20428(15) 0.0432(7) Uani 1 1 d . . . . .
C52 C 0.6077(3) 0.8579(3) 0.22519(17) 0.0536(8) Uani 1 1 d . . . . .
H52 H 0.5774 0.8903 0.2647 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5268(3) 0.8355(3) 0.18715(18) 0.0589(9) Uani 1 1 d . . . . .
H53 H 0.4420 0.8519 0.2012 0.071 Uiso 1 1 calc R U . . .
C54 C 0.5722(3) 0.7887(3) 0.12821(18) 0.0579(9) Uani 1 1 d . . . . .
H54 H 0.5176 0.7734 0.1027 0.069 Uiso 1 1 calc R U . . .
C55 C 0.6969(3) 0.7646(3) 0.10685(16) 0.0557(9) Uani 1 1 d . . . . .
H55 H 0.7264 0.7338 0.0668 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7794(3) 0.7860(3) 0.14501(16) 0.0493(8) Uani 1 1 d . . . . .
H56 H 0.8641 0.7693 0.1306 0.059 Uiso 1 1 calc R U . . .
C57 C 0.9948(3) 0.8107(3) 0.22093(15) 0.0441(7) Uani 1 1 d . . . . .
C58 C 1.0656(3) 0.8744(3) 0.18000(17) 0.0567(9) Uani 1 1 d . . . . .
H58 H 1.0336 0.9491 0.1714 0.068 Uiso 1 1 calc R U . . .
C59 C 1.1835(3) 0.8265(3) 0.15215(18) 0.0639(10) Uani 1 1 d . . . . .
H59 H 1.2309 0.8695 0.1250 0.077 Uiso 1 1 calc R U . . .
C60 C 1.2313(3) 0.7172(4) 0.16384(18) 0.0645(10) Uani 1 1 d . . . . .
H60 H 1.3106 0.6854 0.1444 0.077 Uiso 1 1 calc R U . . .
C61 C 1.1615(4) 0.6540(3) 0.2046(2) 0.0709(11) Uani 1 1 d . . . . .
H61 H 1.1941 0.5793 0.2126 0.085 Uiso 1 1 calc R U . . .
C62 C 1.0438(3) 0.7000(3) 0.23374(18) 0.0588(9) Uani 1 1 d . . . . .
H62 H 0.9978 0.6569 0.2617 0.071 Uiso 1 1 calc R U . . .
N1 N 1.0138(4) 0.2385(4) 0.0028(2) 0.1181(16) Uani 1 1 d . . . . .
C63 C 0.9386(6) 0.4971(4) 0.1553(4) 0.1031(19) Uani 1 1 d . . . . .
C64 C 0.9707(9) 0.5025(6) 0.0850(4) 0.194(4) Uani 1 1 d . . . . .
H64A H 0.9017 0.4947 0.0651 0.291 Uiso 1 1 calc R U . . .
H64B H 1.0407 0.4442 0.0728 0.291 Uiso 1 1 calc R U . . .
H64C H 0.9911 0.5723 0.0704 0.291 Uiso 1 1 calc R U . . .
N3 N 0.9125(5) 0.4935(4) 0.2092(3) 0.1156(17) 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
Ni1 S2 2.1762(11) . ?
Ni1 S2 2.1762(11) 2_665 ?
Ni1 S1 2.1796(11) 2_665 ?
Ni1 S1 2.1796(11) . ?
Ni2 S3 2.1711(8) . ?
Ni2 S3 2.1711(8) 2_756 ?
Ni2 S4 2.1733(8) . ?
Ni2 S4 2.1734(8) 2_756 ?
S2 C2 1.745(5) . ?
S1 C1 1.735(4) . ?
S3 C8 1.741(3) . ?
S4 C9 1.746(3) . ?
P1 C15 1.789(3) . ?
P1 C21 1.794(3) . ?
P1 C33 1.794(3) . ?
P1 C27 1.799(3) . ?
P2 C51 1.792(3) . ?
P2 C57 1.795(3) . ?
P2 C39 1.798(3) . ?
P2 C45 1.802(3) . ?
N2 C14 1.141(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.424(6) . ?
C2 C3 1.423(6) . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(7) . ?
C7 N1 1.147(6) . ?
C8 C13 1.403(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.449(5) . ?
C15 C20 1.389(4) . ?
C15 C16 1.400(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 C26 1.376(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.371(4) . ?
C27 C32 1.371(5) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.347(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.377(4) . ?
C33 C34 1.389(5) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.380(4) . ?
C39 C44 1.383(5) . ?
C40 C41 1.385(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.380(4) . ?
C45 C50 1.382(4) . ?
C46 C47 1.383(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.364(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.380(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.392(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.383(4) . ?
C57 C58 1.389(4) . ?
C58 C59 1.379(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.361(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.376(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.381(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 N3 1.107(7) . ?
C63 C64 1.445(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S2 180.0 . 2_665 ?
S2 Ni1 S1 88.83(4) . 2_665 ?
S2 Ni1 S1 91.17(4) 2_665 2_665 ?
S2 Ni1 S1 91.17(4) . . ?
S2 Ni1 S1 88.83(4) 2_665 . ?
S1 Ni1 S1 180.0 2_665 . ?
S3 Ni2 S3 180.0 . 2_756 ?
S3 Ni2 S4 91.34(3) . . ?
S3 Ni2 S4 88.65(3) 2_756 . ?
S3 Ni2 S4 88.65(3) . 2_756 ?
S3 Ni2 S4 91.35(3) 2_756 2_756 ?
S4 Ni2 S4 180.0 . 2_756 ?
C2 S2 Ni1 104.64(15) . . ?
C1 S1 Ni1 105.07(14) . . ?
C8 S3 Ni2 104.66(11) . . ?
C9 S4 Ni2 104.66(11) . . ?
C15 P1 C21 110.18(14) . . ?
C15 P1 C33 108.32(14) . . ?
C21 P1 C33 108.52(14) . . ?
C15 P1 C27 110.94(14) . . ?
C21 P1 C27 107.94(14) . . ?
C33 P1 C27 110.91(14) . . ?
C51 P2 C57 109.85(14) . . ?
C51 P2 C39 106.57(14) . . ?
C57 P2 C39 108.11(14) . . ?
C51 P2 C45 108.57(14) . . ?
C57 P2 C45 108.89(14) . . ?
C39 P2 C45 114.78(14) . . ?
C2 C1 C6 117.5(4) . . ?
C2 C1 S1 119.3(3) . . ?
C6 C1 S1 123.2(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 S2 119.7(3) . . ?
C3 C2 S2 121.6(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 122.4(4) . . ?
C5 C6 C7 118.4(5) . . ?
C1 C6 C7 119.1(4) . . ?
N1 C7 C6 176.6(6) . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 S3 122.6(2) . . ?
C9 C8 S3 119.5(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 S4 121.8(3) . . ?
C8 C9 S4 118.7(2) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 C14 117.7(3) . . ?
C8 C13 C14 120.7(3) . . ?
N2 C14 C13 177.9(4) . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 P1 121.3(2) . . ?
C16 C15 P1 119.6(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 P1 119.9(3) . . ?
C26 C21 P1 121.2(3) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C32 118.3(3) . . ?
C28 C27 P1 123.2(2) . . ?
C32 C27 P1 118.5(2) . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 P1 121.4(2) . . ?
C34 C33 P1 120.1(3) . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.9(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 P2 119.9(3) . . ?
C44 C39 P2 121.3(2) . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C46 C45 C50 118.4(3) . . ?
C46 C45 P2 121.8(2) . . ?
C50 C45 P2 119.8(2) . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.4(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.5(3) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C56 C51 C52 119.9(3) . . ?
C56 C51 P2 121.2(2) . . ?
C52 C51 P2 118.8(2) . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.6(3) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C57 C58 119.5(3) . . ?
C62 C57 P2 119.1(2) . . ?
C58 C57 P2 121.2(3) . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.9(4) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.5(4) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C62 120.9(4) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 119.4(3) . . ?
C61 C62 H62 120.3 . . ?
C57 C62 H62 120.3 . . ?
N3 C63 C64 179.1(9) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 0.5(3) . . . . ?
Ni1 S1 C1 C6 -179.8(3) . . . . ?
C6 C1 C2 C3 -3.3(5) . . . . ?
S1 C1 C2 C3 176.4(3) . . . . ?
C6 C1 C2 S2 177.3(2) . . . . ?
S1 C1 C2 S2 -3.0(4) . . . . ?
Ni1 S2 C2 C1 3.8(3) . . . . ?
Ni1 S2 C2 C3 -175.5(3) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
S2 C2 C3 C4 -178.5(3) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -179.1(4) . . . . ?
C2 C1 C6 C5 2.2(5) . . . . ?
S1 C1 C6 C5 -177.5(3) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
S1 C1 C6 C7 2.0(5) . . . . ?
Ni2 S3 C8 C13 176.2(2) . . . . ?
Ni2 S3 C8 C9 -4.8(2) . . . . ?
C13 C8 C9 C10 -2.3(4) . . . . ?
S3 C8 C9 C10 178.6(2) . . . . ?
C13 C8 C9 S4 175.9(2) . . . . ?
S3 C8 C9 S4 -3.2(3) . . . . ?
Ni2 S4 C9 C10 -172.4(2) . . . . ?
Ni2 S4 C9 C8 9.4(2) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
S4 C9 C10 C11 -176.6(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C13 -1.9(5) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
S3 C8 C13 C12 -179.9(2) . . . . ?
C9 C8 C13 C14 -179.7(3) . . . . ?
S3 C8 C13 C14 -0.7(4) . . . . ?
C21 P1 C15 C20 8.4(3) . . . . ?
C33 P1 C15 C20 -110.1(3) . . . . ?
C27 P1 C15 C20 127.9(3) . . . . ?
C21 P1 C15 C16 -172.3(2) . . . . ?
C33 P1 C15 C16 69.1(3) . . . . ?
C27 P1 C15 C16 -52.9(3) . . . . ?
C20 C15 C16 C17 -1.0(5) . . . . ?
P1 C15 C16 C17 179.8(2) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 1.2(5) . . . . ?
C16 C15 C20 C19 -0.4(5) . . . . ?
P1 C15 C20 C19 178.8(3) . . . . ?
C15 P1 C21 C22 82.4(3) . . . . ?
C33 P1 C21 C22 -159.2(3) . . . . ?
C27 P1 C21 C22 -38.9(3) . . . . ?
C15 P1 C21 C26 -96.2(3) . . . . ?
C33 P1 C21 C26 22.3(4) . . . . ?
C27 P1 C21 C26 142.6(3) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
P1 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C22 C21 C26 C25 -0.2(6) . . . . ?
P1 C21 C26 C25 178.4(4) . . . . ?
C24 C25 C26 C21 0.6(7) . . . . ?
C15 P1 C27 C28 7.3(3) . . . . ?
C21 P1 C27 C28 128.1(3) . . . . ?
C33 P1 C27 C28 -113.1(3) . . . . ?
C15 P1 C27 C32 -172.1(3) . . . . ?
C21 P1 C27 C32 -51.2(4) . . . . ?
C33 P1 C27 C32 67.5(4) . . . . ?
C32 C27 C28 C29 -2.0(6) . . . . ?
P1 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C28 C27 C32 C31 1.2(7) . . . . ?
P1 C27 C32 C31 -179.4(4) . . . . ?
C30 C31 C32 C27 0.6(8) . . . . ?
C15 P1 C33 C38 -4.8(3) . . . . ?
C21 P1 C33 C38 -124.4(3) . . . . ?
C27 P1 C33 C38 117.1(3) . . . . ?
C15 P1 C33 C34 174.7(3) . . . . ?
C21 P1 C33 C34 55.0(3) . . . . ?
C27 P1 C33 C34 -63.4(3) . . . . ?
C38 C33 C34 C35 1.4(6) . . . . ?
P1 C33 C34 C35 -178.1(4) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C34 C33 C38 C37 -1.1(6) . . . . ?
P1 C33 C38 C37 178.4(3) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C51 P2 C39 C40 -13.7(3) . . . . ?
C57 P2 C39 C40 104.4(3) . . . . ?
C45 P2 C39 C40 -133.9(3) . . . . ?
C51 P2 C39 C44 172.2(3) . . . . ?
C57 P2 C39 C44 -69.8(3) . . . . ?
C45 P2 C39 C44 52.0(4) . . . . ?
C44 C39 C40 C41 0.2(5) . . . . ?
P2 C39 C40 C41 -174.1(3) . . . . ?
C39 C40 C41 C42 -1.0(6) . . . . ?
C40 C41 C42 C43 0.9(6) . . . . ?
C41 C42 C43 C44 0.0(7) . . . . ?
C42 C43 C44 C39 -0.9(7) . . . . ?
C40 C39 C44 C43 0.7(6) . . . . ?
P2 C39 C44 C43 175.0(3) . . . . ?
C51 P2 C45 C46 9.6(3) . . . . ?
C57 P2 C45 C46 -110.0(3) . . . . ?
C39 P2 C45 C46 128.7(3) . . . . ?
C51 P2 C45 C50 -171.7(3) . . . . ?
C57 P2 C45 C50 68.7(3) . . . . ?
C39 P2 C45 C50 -52.6(3) . . . . ?
C50 C45 C46 C47 1.7(6) . . . . ?
P2 C45 C46 C47 -179.6(3) . . . . ?
C45 C46 C47 C48 0.1(6) . . . . ?
C46 C47 C48 C49 -1.6(6) . . . . ?
C47 C48 C49 C50 1.4(6) . . . . ?
C48 C49 C50 C45 0.4(6) . . . . ?
C46 C45 C50 C49 -1.9(5) . . . . ?
P2 C45 C50 C49 179.4(3) . . . . ?
C57 P2 C51 C56 -10.6(3) . . . . ?
C39 P2 C51 C56 106.3(3) . . . . ?
C45 P2 C51 C56 -129.6(3) . . . . ?
C57 P2 C51 C52 173.2(3) . . . . ?
C39 P2 C51 C52 -69.9(3) . . . . ?
C45 P2 C51 C52 54.2(3) . . . . ?
C56 C51 C52 C53 1.3(5) . . . . ?
P2 C51 C52 C53 177.5(3) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C52 C51 C56 C55 -0.8(5) . . . . ?
P2 C51 C56 C55 -176.9(2) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C51 P2 C57 C62 -78.2(3) . . . . ?
C39 P2 C57 C62 165.9(3) . . . . ?
C45 P2 C57 C62 40.6(3) . . . . ?
C51 P2 C57 C58 97.5(3) . . . . ?
C39 P2 C57 C58 -18.4(3) . . . . ?
C45 P2 C57 C58 -143.7(3) . . . . ?
C62 C57 C58 C59 0.5(5) . . . . ?
P2 C57 C58 C59 -175.2(3) . . . . ?
C57 C58 C59 C60 0.5(6) . . . . ?
C58 C59 C60 C61 -0.8(6) . . . . ?
C59 C60 C61 C62 0.0(6) . . . . ?
C60 C61 C62 C57 1.0(6) . . . . ?
C58 C57 C62 C61 -1.2(5) . . . . ?
P2 C57 C62 C61 174.5(3) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_TPP2Cu3-cbdt
_database_code_depnum_ccdc_archive 'CCDC 2283994'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 Cu N2 S4'
_chemical_formula_sum            'C62 H46 Cu N2 P2 S4'
_chemical_formula_weight         1072.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5644(5)
_cell_length_b                   14.4462(5)
_cell_length_c                   14.8839(5)
_cell_angle_alpha                86.1770(10)
_cell_angle_beta                 76.3890(10)
_cell_angle_gamma                70.7470(10)
_cell_volume                     2675.93(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.45

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89126
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10162
_reflns_number_gt                6449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+0.4396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10162
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.05508(14) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.5000 0.5000 0.06079(16) Uani 1 2 d S . P . .
S1 S 0.63738(7) 0.06185(6) -0.01122(5) 0.0665(2) Uani 1 1 d . . . . .
S2 S 0.38816(7) 0.13138(7) 0.08686(6) 0.0771(3) Uani 1 1 d . . . . .
S3 S 0.17913(8) 0.44691(5) 0.44142(5) 0.0677(2) Uani 1 1 d . . . . .
S4 S 0.02052(8) 0.38199(6) 0.61023(6) 0.0706(2) Uani 1 1 d . . . . .
P1 P 0.80863(6) 0.03104(5) 0.40702(5) 0.04529(17) Uani 1 1 d . . . . .
P2 P 0.75445(6) 0.57719(5) 0.10253(5) 0.05288(19) Uani 1 1 d . . . . .
N2 N 0.4676(3) 0.4068(3) 0.4100(3) 0.1268(14) Uani 1 1 d . . . . .
N1 N 0.8541(4) 0.1387(4) 0.0432(3) 0.154(2) Uani 1 1 d . . . . .
C1 C 0.5819(3) 0.1599(2) 0.0675(2) 0.0648(8) Uani 1 1 d . . . . .
C2 C 0.4717(3) 0.1917(2) 0.1085(2) 0.0686(9) Uani 1 1 d . . . . .
C3 C 0.6474(4) 0.2058(3) 0.0949(2) 0.0833(11) Uani 1 1 d . . . . .
C4 C 0.4301(4) 0.2713(3) 0.1709(3) 0.0929(12) Uani 1 1 d . . . . .
H4 H 0.3569 0.2933 0.1972 0.111 Uiso 1 1 calc R U . . .
C5 C 0.6027(5) 0.2849(3) 0.1578(3) 0.1078(15) Uani 1 1 d . . . . .
H5 H 0.6466 0.3149 0.1749 0.129 Uiso 1 1 calc R U . . .
C6 C 0.4946(5) 0.3178(3) 0.1941(3) 0.1165(16) Uani 1 1 d . . . . .
H6 H 0.4646 0.3714 0.2344 0.140 Uiso 1 1 calc R U . . .
C7 C 0.7620(5) 0.1680(4) 0.0635(3) 0.1074(15) Uani 1 1 d . . . . .
C8 C 0.2277(3) 0.36983(19) 0.5282(2) 0.0601(8) Uani 1 1 d . . . . .
C9 C 0.1586(3) 0.33796(19) 0.6000(2) 0.0623(8) Uani 1 1 d . . . . .
C10 C 0.3371(3) 0.3379(2) 0.5268(2) 0.0711(9) Uani 1 1 d . . . . .
C11 C 0.2037(3) 0.2709(2) 0.6633(2) 0.0705(9) Uani 1 1 d . . . . .
H11 H 0.1589 0.2478 0.7098 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3797(3) 0.2714(2) 0.5919(3) 0.0839(11) Uani 1 1 d . . . . .
H12 H 0.4529 0.2503 0.5896 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3117(4) 0.2380(2) 0.6589(2) 0.0824(11) Uani 1 1 d . . . . .
H13 H 0.3390 0.1928 0.7016 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4090(4) 0.3752(3) 0.4602(3) 0.0904(12) Uani 1 1 d . . . . .
C15 C 0.9311(2) -0.0272(2) 0.32468(18) 0.0489(6) Uani 1 1 d . . . . .
C16 C 0.9608(3) 0.0250(3) 0.2476(2) 0.0694(9) Uani 1 1 d . . . . .
H16 H 0.9194 0.0896 0.2406 0.083 Uiso 1 1 calc R U . . .
C17 C 1.0525(3) -0.0190(3) 0.1808(2) 0.0824(10) Uani 1 1 d . . . . .
H17 H 1.0722 0.0160 0.1289 0.099 Uiso 1 1 calc R U . . .
C18 C 1.1135(3) -0.1131(3) 0.1906(3) 0.0808(10) Uani 1 1 d . . . . .
H18 H 1.1754 -0.1420 0.1459 0.097 Uiso 1 1 calc R U . . .
C19 C 1.0844(3) -0.1651(3) 0.2657(2) 0.0731(9) Uani 1 1 d . . . . .
H19 H 1.1266 -0.2296 0.2719 0.088 Uiso 1 1 calc R U . . .
C20 C 0.9929(2) -0.1234(2) 0.3331(2) 0.0594(8) Uani 1 1 d . . . . .
H20 H 0.9731 -0.1598 0.3838 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8033(2) 0.15359(19) 0.42696(19) 0.0516(7) Uani 1 1 d . . . . .
C22 C 0.8893(3) 0.1670(2) 0.4537(2) 0.0661(8) Uani 1 1 d . . . . .
H22 H 0.9516 0.1143 0.4527 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8823(3) 0.2584(3) 0.4815(2) 0.0820(11) Uani 1 1 d . . . . .
H23 H 0.9395 0.2675 0.4999 0.098 Uiso 1 1 calc R U . . .
C24 C 0.7914(4) 0.3355(3) 0.4821(3) 0.0923(12) Uani 1 1 d . . . . .
H24 H 0.7860 0.3967 0.5029 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7082(3) 0.3243(2) 0.4526(3) 0.0920(12) Uani 1 1 d . . . . .
H25 H 0.6479 0.3783 0.4511 0.110 Uiso 1 1 calc R U . . .
C26 C 0.7130(3) 0.2332(2) 0.4248(2) 0.0691(9) Uani 1 1 d . . . . .
H26 H 0.6560 0.2255 0.4050 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8008(2) -0.03046(18) 0.51624(17) 0.0440(6) Uani 1 1 d . . . . .
C28 C 0.7913(2) 0.0160(2) 0.5978(2) 0.0599(8) Uani 1 1 d . . . . .
H28 H 0.7917 0.0803 0.5968 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7812(3) -0.0332(3) 0.6803(2) 0.0684(9) Uani 1 1 d . . . . .
H29 H 0.7728 -0.0010 0.7351 0.082 Uiso 1 1 calc R U . . .
C30 C 0.7835(2) -0.1288(2) 0.6826(2) 0.0649(8) Uani 1 1 d . . . . .
H30 H 0.7791 -0.1620 0.7384 0.078 Uiso 1 1 calc R U . . .
C31 C 0.7922(3) -0.1754(2) 0.6025(2) 0.0644(8) Uani 1 1 d . . . . .
H31 H 0.7935 -0.2403 0.6039 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7991(2) -0.1263(2) 0.51999(19) 0.0570(7) Uani 1 1 d . . . . .
H32 H 0.8026 -0.1576 0.4662 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6963(2) 0.03167(19) 0.36325(19) 0.0497(7) Uani 1 1 d . . . . .
C34 C 0.7078(3) 0.0059(2) 0.2727(2) 0.0580(7) Uani 1 1 d . . . . .
H34 H 0.7753 -0.0149 0.2331 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6173(3) 0.0115(2) 0.2414(2) 0.0731(10) Uani 1 1 d . . . . .
H35 H 0.6246 -0.0069 0.1809 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5179(3) 0.0437(3) 0.2988(3) 0.0818(11) Uani 1 1 d . . . . .
H36 H 0.4577 0.0481 0.2770 0.098 Uiso 1 1 calc R U . . .
C37 C 0.5065(3) 0.0696(3) 0.3883(3) 0.0820(10) Uani 1 1 d . . . . .
H37 H 0.4384 0.0920 0.4269 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5951(2) 0.0629(2) 0.4216(2) 0.0667(8) Uani 1 1 d . . . . .
H38 H 0.5871 0.0792 0.4829 0.080 Uiso 1 1 calc R U . . .
C39 C 0.8284(2) 0.4722(2) 0.15834(18) 0.0556(7) Uani 1 1 d . . . . .
C40 C 0.8686(3) 0.3801(2) 0.1176(2) 0.0644(8) Uani 1 1 d . . . . .
H40 H 0.8526 0.3705 0.0622 0.077 Uiso 1 1 calc R U . . .
C41 C 0.9319(3) 0.3026(2) 0.1587(2) 0.0776(10) Uani 1 1 d . . . . .
H41 H 0.9589 0.2409 0.1307 0.093 Uiso 1 1 calc R U . . .
C42 C 0.9558(3) 0.3154(3) 0.2404(3) 0.0829(11) Uani 1 1 d . . . . .
H42 H 0.9994 0.2627 0.2675 0.100 Uiso 1 1 calc R U . . .
C43 C 0.9150(3) 0.4065(3) 0.2823(2) 0.0866(11) Uani 1 1 d . . . . .
H43 H 0.9311 0.4155 0.3378 0.104 Uiso 1 1 calc R U . . .
C44 C 0.8505(3) 0.4843(2) 0.2425(2) 0.0784(10) Uani 1 1 d . . . . .
H44 H 0.8216 0.5453 0.2719 0.094 Uiso 1 1 calc R U . . .
C45 C 0.8237(2) 0.66599(19) 0.09225(18) 0.0502(7) Uani 1 1 d . . . . .
C46 C 0.9247(2) 0.6411(2) 0.1087(2) 0.0660(8) Uani 1 1 d . . . . .
H46 H 0.9586 0.5771 0.1246 0.079 Uiso 1 1 calc R U . . .
C47 C 0.9765(3) 0.7101(3) 0.1018(2) 0.0764(9) Uani 1 1 d . . . . .
H47 H 1.0446 0.6924 0.1137 0.092 Uiso 1 1 calc R U . . .
C48 C 0.9282(3) 0.8037(2) 0.0776(2) 0.0708(9) Uani 1 1 d . . . . .
H48 H 0.9631 0.8501 0.0725 0.085 Uiso 1 1 calc R U . . .
C49 C 0.8297(3) 0.8285(2) 0.0612(3) 0.0869(11) Uani 1 1 d . . . . .
H49 H 0.7966 0.8925 0.0448 0.104 Uiso 1 1 calc R U . . .
C50 C 0.7761(3) 0.7608(2) 0.0682(3) 0.0806(10) Uani 1 1 d . . . . .
H50 H 0.7079 0.7796 0.0565 0.097 Uiso 1 1 calc R U . . .
C51 C 0.7518(2) 0.5419(2) -0.01006(19) 0.0567(7) Uani 1 1 d . . . . .
C52 C 0.8199(3) 0.5597(2) -0.0883(2) 0.0641(8) Uani 1 1 d . . . . .
H52 H 0.8654 0.5946 -0.0841 0.077 Uiso 1 1 calc R U . . .
C53 C 0.8208(3) 0.5257(3) -0.1734(2) 0.0795(10) Uani 1 1 d . . . . .
H53 H 0.8673 0.5373 -0.2264 0.095 Uiso 1 1 calc R U . . .
C54 C 0.7540(4) 0.4755(3) -0.1796(3) 0.0887(12) Uani 1 1 d . . . . .
H54 H 0.7550 0.4531 -0.2370 0.106 Uiso 1 1 calc R U . . .
C55 C 0.6853(4) 0.4572(3) -0.1029(3) 0.0964(12) Uani 1 1 d . . . . .
H55 H 0.6402 0.4223 -0.1080 0.116 Uiso 1 1 calc R U . . .
C56 C 0.6831(3) 0.4914(3) -0.0165(2) 0.0805(10) Uani 1 1 d . . . . .
H56 H 0.6358 0.4803 0.0361 0.097 Uiso 1 1 calc R U . . .
C57 C 0.6183(2) 0.6231(2) 0.16768(19) 0.0574(7) Uani 1 1 d . . . . .
C58 C 0.5811(3) 0.5774(3) 0.2459(2) 0.0777(10) Uani 1 1 d . . . . .
H58 H 0.6273 0.5217 0.2670 0.093 Uiso 1 1 calc R U . . .
C59 C 0.4754(4) 0.6138(3) 0.2936(3) 0.0926(12) Uani 1 1 d . . . . .
H59 H 0.4509 0.5818 0.3460 0.111 Uiso 1 1 calc R U . . .
C60 C 0.4070(3) 0.6955(3) 0.2649(3) 0.0926(12) Uani 1 1 d . . . . .
H60 H 0.3366 0.7209 0.2984 0.111 Uiso 1 1 calc R U . . .
C61 C 0.4424(3) 0.7396(3) 0.1867(3) 0.1044(14) Uani 1 1 d . . . . .
H61 H 0.3952 0.7950 0.1663 0.125 Uiso 1 1 calc R U . . .
C62 C 0.5458(3) 0.7046(3) 0.1374(3) 0.0867(11) Uani 1 1 d . . . . .
H62 H 0.5679 0.7354 0.0832 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.2539(9) . ?
Cu1 S2 2.2539(9) 2_655 ?
Cu1 S1 2.2869(8) 2_655 ?
Cu1 S1 2.2869(8) . ?
Cu2 S3 2.2618(10) . ?
Cu2 S3 2.2618(10) 2_566 ?
Cu2 S4 2.2814(8) . ?
Cu2 S4 2.2814(8) 2_566 ?
S1 C1 1.747(3) . ?
S2 C2 1.734(4) . ?
S3 C8 1.751(3) . ?
S4 C9 1.740(4) . ?
P1 C33 1.789(3) . ?
P1 C21 1.790(3) . ?
P1 C15 1.796(3) . ?
P1 C27 1.798(3) . ?
P2 C39 1.794(3) . ?
P2 C51 1.795(3) . ?
P2 C57 1.796(3) . ?
P2 C45 1.803(3) . ?
N2 C14 1.145(5) . ?
N1 C7 1.150(6) . ?
C1 C2 1.405(4) . ?
C1 C3 1.410(5) . ?
C2 C4 1.404(5) . ?
C3 C5 1.403(5) . ?
C3 C7 1.437(6) . ?
C4 C6 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C10 1.397(5) . ?
C8 C9 1.408(4) . ?
C9 C11 1.400(4) . ?
C10 C12 1.403(5) . ?
C10 C14 1.430(6) . ?
C11 C13 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.381(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.381(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.385(3) . ?
C27 C32 1.390(4) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 C38 1.388(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.381(4) . ?
C39 C44 1.389(4) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.374(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.372(4) . ?
C45 C46 1.374(4) . ?
C46 C47 1.384(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.359(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.342(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.373(4) . ?
C51 C56 1.382(4) . ?
C52 C53 1.385(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.355(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.365(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.398(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.374(4) . ?
C57 C62 1.389(4) . ?
C58 C59 1.382(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.353(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.353(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.364(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

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
S2 Cu1 S2 180.00(4) . 2_655 ?
S2 Cu1 S1 90.61(3) . 2_655 ?
S2 Cu1 S1 89.39(3) 2_655 2_655 ?
S2 Cu1 S1 89.39(3) . . ?
S2 Cu1 S1 90.61(3) 2_655 . ?
S1 Cu1 S1 180.0 2_655 . ?
S3 Cu2 S3 180.0 . 2_566 ?
S3 Cu2 S4 89.85(3) . . ?
S3 Cu2 S4 90.15(3) 2_566 . ?
S3 Cu2 S4 90.15(3) . 2_566 ?
S3 Cu2 S4 89.85(3) 2_566 2_566 ?
S4 Cu2 S4 180.0 . 2_566 ?
C1 S1 Cu1 103.25(12) . . ?
C2 S2 Cu1 104.36(12) . . ?
C8 S3 Cu2 102.73(13) . . ?
C9 S4 Cu2 103.18(10) . . ?
C33 P1 C21 110.64(13) . . ?
C33 P1 C15 109.85(13) . . ?
C21 P1 C15 108.26(13) . . ?
C33 P1 C27 107.86(12) . . ?
C21 P1 C27 107.81(12) . . ?
C15 P1 C27 112.41(12) . . ?
C39 P2 C51 109.35(13) . . ?
C39 P2 C57 110.02(14) . . ?
C51 P2 C57 107.70(14) . . ?
C39 P2 C45 106.96(13) . . ?
C51 P2 C45 110.07(13) . . ?
C57 P2 C45 112.72(13) . . ?
C2 C1 C3 118.5(3) . . ?
C2 C1 S1 120.6(3) . . ?
C3 C1 S1 120.8(3) . . ?
C4 C2 C1 118.9(3) . . ?
C4 C2 S2 119.9(3) . . ?
C1 C2 S2 121.2(2) . . ?
C5 C3 C1 120.8(4) . . ?
C5 C3 C7 118.8(4) . . ?
C1 C3 C7 120.3(4) . . ?
C6 C4 C2 121.8(4) . . ?
C6 C4 H4 119.1 . . ?
C2 C4 H4 119.1 . . ?
C6 C5 C3 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C6 C4 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
N1 C7 C3 176.2(5) . . ?
C10 C8 C9 118.5(3) . . ?
C10 C8 S3 120.2(3) . . ?
C9 C8 S3 121.3(3) . . ?
C11 C9 C8 118.3(3) . . ?
C11 C9 S4 121.0(3) . . ?
C8 C9 S4 120.7(2) . . ?
C8 C10 C12 121.7(4) . . ?
C8 C10 C14 120.5(3) . . ?
C12 C10 C14 117.8(4) . . ?
C13 C11 C9 122.2(4) . . ?
C13 C11 H11 118.9 . . ?
C9 C11 H11 118.9 . . ?
C13 C12 C10 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C10 C12 H12 120.6 . . ?
C12 C13 C11 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
N2 C14 C10 177.0(5) . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 P1 122.4(2) . . ?
C16 C15 P1 118.4(2) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 P1 121.9(2) . . ?
C22 C21 P1 118.3(2) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.2(3) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 P1 122.2(2) . . ?
C32 C27 P1 119.09(19) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C38 119.8(3) . . ?
C34 C33 P1 121.7(2) . . ?
C38 C33 P1 118.4(2) . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C40 C39 C44 119.0(3) . . ?
C40 C39 P2 121.6(2) . . ?
C44 C39 P2 119.3(2) . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C50 C45 C46 118.2(3) . . ?
C50 C45 P2 120.6(2) . . ?
C46 C45 P2 121.2(2) . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.5(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C45 C50 C49 120.0(3) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C56 120.0(3) . . ?
C52 C51 P2 121.4(2) . . ?
C56 C51 P2 118.5(2) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 119.5(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.3(4) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C62 117.9(3) . . ?
C58 C57 P2 121.9(3) . . ?
C62 C57 P2 120.2(2) . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 120.9(4) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 C59 119.1(4) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 121.4(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C57 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?

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 C1 C2 -9.5(3) . . . . ?
Cu1 S1 C1 C3 167.4(2) . . . . ?
C3 C1 C2 C4 3.6(4) . . . . ?
S1 C1 C2 C4 -179.5(2) . . . . ?
C3 C1 C2 S2 -173.8(2) . . . . ?
S1 C1 C2 S2 3.1(4) . . . . ?
Cu1 S2 C2 C4 -172.2(2) . . . . ?
Cu1 S2 C2 C1 5.2(3) . . . . ?
C2 C1 C3 C5 -3.4(5) . . . . ?
S1 C1 C3 C5 179.7(3) . . . . ?
C2 C1 C3 C7 172.3(3) . . . . ?
S1 C1 C3 C7 -4.6(5) . . . . ?
C1 C2 C4 C6 -1.2(5) . . . . ?
S2 C2 C4 C6 176.2(3) . . . . ?
C1 C3 C5 C6 0.6(6) . . . . ?
C7 C3 C5 C6 -175.2(4) . . . . ?
C3 C5 C6 C4 1.9(7) . . . . ?
C2 C4 C6 C5 -1.6(7) . . . . ?
Cu2 S3 C8 C10 -166.9(2) . . . . ?
Cu2 S3 C8 C9 13.7(2) . . . . ?
C10 C8 C9 C11 -4.0(4) . . . . ?
S3 C8 C9 C11 175.49(19) . . . . ?
C10 C8 C9 S4 175.4(2) . . . . ?
S3 C8 C9 S4 -5.1(3) . . . . ?
Cu2 S4 C9 C11 172.97(19) . . . . ?
Cu2 S4 C9 C8 -6.4(2) . . . . ?
C9 C8 C10 C12 3.4(4) . . . . ?
S3 C8 C10 C12 -176.0(2) . . . . ?
C9 C8 C10 C14 -174.3(3) . . . . ?
S3 C8 C10 C14 6.2(4) . . . . ?
C8 C9 C11 C13 2.0(4) . . . . ?
S4 C9 C11 C13 -177.4(2) . . . . ?
C8 C10 C12 C13 -0.7(5) . . . . ?
C14 C10 C12 C13 177.1(3) . . . . ?
C10 C12 C13 C11 -1.4(5) . . . . ?
C9 C11 C13 C12 0.8(5) . . . . ?
C33 P1 C15 C20 -99.8(2) . . . . ?
C21 P1 C15 C20 139.3(2) . . . . ?
C27 P1 C15 C20 20.3(3) . . . . ?
C33 P1 C15 C16 76.5(2) . . . . ?
C21 P1 C15 C16 -44.4(3) . . . . ?
C27 P1 C15 C16 -163.4(2) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
P1 C15 C16 C17 -177.3(2) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C16 C15 C20 C19 1.4(4) . . . . ?
P1 C15 C20 C19 177.7(2) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C33 P1 C21 C26 11.4(3) . . . . ?
C15 P1 C21 C26 131.8(3) . . . . ?
C27 P1 C21 C26 -106.3(3) . . . . ?
C33 P1 C21 C22 -174.6(2) . . . . ?
C15 P1 C21 C22 -54.2(3) . . . . ?
C27 P1 C21 C22 67.6(3) . . . . ?
C26 C21 C22 C23 2.7(5) . . . . ?
P1 C21 C22 C23 -171.4(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 -2.1(6) . . . . ?
C23 C24 C25 C26 2.6(6) . . . . ?
C22 C21 C26 C25 -2.3(5) . . . . ?
P1 C21 C26 C25 171.6(3) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C33 P1 C27 C28 -118.9(2) . . . . ?
C21 P1 C27 C28 0.6(3) . . . . ?
C15 P1 C27 C28 119.9(2) . . . . ?
C33 P1 C27 C32 58.0(3) . . . . ?
C21 P1 C27 C32 177.5(2) . . . . ?
C15 P1 C27 C32 -63.3(2) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
P1 C27 C28 C29 177.4(2) . . . . ?
C27 C28 C29 C30 1.8(5) . . . . ?
C28 C29 C30 C31 -2.2(5) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C27 2.1(5) . . . . ?
C28 C27 C32 C31 -2.5(4) . . . . ?
P1 C27 C32 C31 -179.5(2) . . . . ?
C21 P1 C33 C34 109.1(2) . . . . ?
C15 P1 C33 C34 -10.4(3) . . . . ?
C27 P1 C33 C34 -133.2(2) . . . . ?
C21 P1 C33 C38 -68.2(3) . . . . ?
C15 P1 C33 C38 172.3(2) . . . . ?
C27 P1 C33 C38 49.5(3) . . . . ?
C38 C33 C34 C35 -0.2(4) . . . . ?
P1 C33 C34 C35 -177.4(2) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 1.5(5) . . . . ?
C34 C33 C38 C37 -1.1(4) . . . . ?
P1 C33 C38 C37 176.2(3) . . . . ?
C51 P2 C39 C40 -3.5(3) . . . . ?
C57 P2 C39 C40 114.6(3) . . . . ?
C45 P2 C39 C40 -122.7(3) . . . . ?
C51 P2 C39 C44 173.3(3) . . . . ?
C57 P2 C39 C44 -68.7(3) . . . . ?
C45 P2 C39 C44 54.1(3) . . . . ?
C44 C39 C40 C41 -1.9(5) . . . . ?
P2 C39 C40 C41 174.9(3) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C39 -1.7(6) . . . . ?
C40 C39 C44 C43 2.6(5) . . . . ?
P2 C39 C44 C43 -174.2(3) . . . . ?
C39 P2 C45 C50 -167.8(3) . . . . ?
C51 P2 C45 C50 73.5(3) . . . . ?
C57 P2 C45 C50 -46.7(3) . . . . ?
C39 P2 C45 C46 11.9(3) . . . . ?
C51 P2 C45 C46 -106.8(3) . . . . ?
C57 P2 C45 C46 132.9(2) . . . . ?
C50 C45 C46 C47 0.5(5) . . . . ?
P2 C45 C46 C47 -179.1(2) . . . . ?
C45 C46 C47 C48 -0.7(5) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C46 C45 C50 C49 -0.2(5) . . . . ?
P2 C45 C50 C49 179.5(3) . . . . ?
C48 C49 C50 C45 0.0(6) . . . . ?
C39 P2 C51 C52 -100.0(3) . . . . ?
C57 P2 C51 C52 140.5(2) . . . . ?
C45 P2 C51 C52 17.2(3) . . . . ?
C39 P2 C51 C56 76.7(3) . . . . ?
C57 P2 C51 C56 -42.9(3) . . . . ?
C45 P2 C51 C56 -166.1(3) . . . . ?
C56 C51 C52 C53 -1.0(5) . . . . ?
P2 C51 C52 C53 175.6(2) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C53 C54 C55 -0.2(6) . . . . ?
C53 C54 C55 C56 0.5(6) . . . . ?
C52 C51 C56 C55 1.2(5) . . . . ?
P2 C51 C56 C55 -175.5(3) . . . . ?
C54 C55 C56 C51 -1.0(6) . . . . ?
C39 P2 C57 C58 -2.7(3) . . . . ?
C51 P2 C57 C58 116.4(3) . . . . ?
C45 P2 C57 C58 -122.0(3) . . . . ?
C39 P2 C57 C62 180.0(3) . . . . ?
C51 P2 C57 C62 -60.9(3) . . . . ?
C45 P2 C57 C62 60.7(3) . . . . ?
C62 C57 C58 C59 -1.6(5) . . . . ?
P2 C57 C58 C59 -179.0(3) . . . . ?
C57 C58 C59 C60 -0.8(6) . . . . ?
C58 C59 C60 C61 2.2(6) . . . . ?
C59 C60 C61 C62 -1.2(7) . . . . ?
C60 C61 C62 C57 -1.3(7) . . . . ?
C58 C57 C62 C61 2.7(6) . . . . ?
P2 C57 C62 C61 -180.0(3) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.042

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

data_tpp2Cu3-cbdt2
_database_code_depnum_ccdc_archive 'CCDC 2283995'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), C14 H6 Cu N2 S4'
_chemical_formula_sum            'C62 H46 Cu N2 P2 S4'
_chemical_formula_weight         1072.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6136(4)
_cell_length_b                   10.9075(5)
_cell_length_c                   13.3709(6)
_cell_angle_alpha                79.7640(10)
_cell_angle_beta                 89.3240(10)
_cell_angle_gamma                87.2920(10)
_cell_volume                     1378.21(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8920
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.11

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             555
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27412
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5025
_reflns_number_gt                3830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+1.9740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5025
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.0000 0.03438(14) Uani 1 2 d S . P . .
S2 S 0.46848(9) 0.68155(7) 0.06081(6) 0.0473(2) Uani 1 1 d . . . . .
S1 S 0.45159(10) 0.39148(7) 0.15517(6) 0.0512(2) Uani 1 1 d . . . . .
P1 P 0.02902(8) 0.15711(7) 0.72266(6) 0.0409(2) Uani 1 1 d . . . . .
N1 N 0.3677(6) 0.2432(4) 0.4144(3) 0.1192(18) Uani 1 1 d . . . . .
C1 C 0.4341(3) 0.5045(3) 0.2305(2) 0.0419(7) Uani 1 1 d . . . . .
C2 C 0.4479(3) 0.6320(3) 0.1909(2) 0.0396(7) Uani 1 1 d . . . . .
C3 C 0.4417(3) 0.7180(3) 0.2567(3) 0.0527(8) Uani 1 1 d . . . . .
H3 H 0.4558 0.8014 0.2307 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4153(4) 0.6832(4) 0.3589(3) 0.0656(11) Uani 1 1 d . . . . .
H4 H 0.4121 0.7429 0.4007 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4045(3) 0.4722(3) 0.3351(2) 0.0519(8) Uani 1 1 d . . . . .
C5 C 0.3937(4) 0.5616(4) 0.3992(3) 0.0642(10) Uani 1 1 d . . . . .
H5 H 0.3724 0.5383 0.4678 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3839(5) 0.3442(4) 0.3779(3) 0.0753(12) Uani 1 1 d . . . . .
C8 C 0.1955(3) 0.0749(3) 0.7221(2) 0.0427(7) Uani 1 1 d . . . . .
C9 C 0.2821(3) 0.0940(3) 0.6389(3) 0.0502(8) Uani 1 1 d . . . . .
H9 H 0.2560 0.1513 0.5814 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4090(4) 0.0270(3) 0.6412(3) 0.0605(10) Uani 1 1 d . . . . .
H10 H 0.4682 0.0404 0.5852 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4471(4) -0.0574(4) 0.7243(3) 0.0670(11) Uani 1 1 d . . . . .
H11 H 0.5313 -0.1031 0.7244 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3627(4) -0.0758(4) 0.8077(3) 0.0789(13) Uani 1 1 d . . . . .
H12 H 0.3901 -0.1328 0.8651 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2370(4) -0.0102(4) 0.8071(3) 0.0663(11) Uani 1 1 d . . . . .
H13 H 0.1796 -0.0230 0.8641 0.080 Uiso 1 1 calc R U . . .
C14 C -0.0319(3) 0.2080(3) 0.5948(3) 0.0489(8) Uani 1 1 d . . . . .
C15 C -0.1317(4) 0.1472(4) 0.5521(3) 0.0712(11) Uani 1 1 d . . . . .
H15 H -0.1698 0.0764 0.5894 0.085 Uiso 1 1 calc R U . . .
C16 C -0.1755(6) 0.1920(6) 0.4528(4) 0.0980(16) Uani 1 1 d . . . . .
H16 H -0.2444 0.1518 0.4247 0.118 Uiso 1 1 calc R U . . .
C17 C -0.1192(7) 0.2934(6) 0.3970(4) 0.110(2) Uani 1 1 d . . . . .
H17 H -0.1491 0.3222 0.3307 0.132 Uiso 1 1 calc R U . . .
C18 C -0.0190(7) 0.3529(5) 0.4374(4) 0.1055(19) Uani 1 1 d . . . . .
H18 H 0.0204 0.4220 0.3984 0.127 Uiso 1 1 calc R U . . .
C19 C 0.0252(5) 0.3115(4) 0.5367(3) 0.0754(12) Uani 1 1 d . . . . .
H19 H 0.0933 0.3534 0.5642 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0413(3) 0.2925(3) 0.7795(2) 0.0405(7) Uani 1 1 d . . . . .
C21 C -0.0755(3) 0.3730(3) 0.7799(3) 0.0513(8) Uani 1 1 d . . . . .
H21 H -0.1574 0.3570 0.7493 0.062 Uiso 1 1 calc R U . . .
C22 C -0.0698(4) 0.4760(3) 0.8255(3) 0.0599(10) Uani 1 1 d . . . . .
H22 H -0.1485 0.5284 0.8274 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0519(4) 0.5011(4) 0.8680(3) 0.0715(11) Uani 1 1 d . . . . .
H23 H 0.0557 0.5713 0.8983 0.086 Uiso 1 1 calc R U . . .
C24 C 0.1684(4) 0.4242(4) 0.8664(4) 0.0837(14) Uani 1 1 d . . . . .
H24 H 0.2510 0.4430 0.8946 0.100 Uiso 1 1 calc R U . . .
C25 C 0.1635(4) 0.3191(3) 0.8231(3) 0.0634(10) Uani 1 1 d . . . . .
H25 H 0.2422 0.2661 0.8232 0.076 Uiso 1 1 calc R U . . .
C26 C -0.0875(3) 0.0505(3) 0.7928(3) 0.0476(8) Uani 1 1 d . . . . .
C27 C -0.0887(4) -0.0693(3) 0.7702(4) 0.0756(12) Uani 1 1 d . . . . .
H27 H -0.0316 -0.0917 0.7191 0.091 Uiso 1 1 calc R U . . .
C28 C -0.1759(5) -0.1548(4) 0.8249(4) 0.0915(16) Uani 1 1 d . . . . .
H28 H -0.1768 -0.2352 0.8106 0.110 Uiso 1 1 calc R U . . .
C29 C -0.2604(5) -0.1221(4) 0.8995(4) 0.0819(13) Uani 1 1 d . . . . .
H29 H -0.3169 -0.1807 0.9366 0.098 Uiso 1 1 calc R U . . .
C30 C -0.2625(4) -0.0039(4) 0.9200(3) 0.0710(11) Uani 1 1 d . . . . .
H30 H -0.3226 0.0184 0.9694 0.085 Uiso 1 1 calc R U . . .
C31 C -0.1751(4) 0.0834(3) 0.8674(3) 0.0543(9) Uani 1 1 d . . . . .
H31 H -0.1754 0.1635 0.8823 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2536(8) 2_665 ?
Cu1 S1 2.2536(8) . ?
Cu1 S2 2.2769(8) . ?
Cu1 S2 2.2770(8) 2_665 ?
S2 C2 1.739(3) . ?
S1 C1 1.727(3) . ?
P1 C20 1.786(3) . ?
P1 C26 1.789(3) . ?
P1 C14 1.797(3) . ?
P1 C8 1.798(3) . ?
N1 C7 1.139(5) . ?
C1 C6 1.409(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C6 C5 1.408(5) . ?
C6 C7 1.434(6) . ?
C5 H5 0.9300 . ?
C8 C9 1.373(4) . ?
C8 C13 1.383(4) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 C19 1.385(5) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.351(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.383(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.382(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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 S1 180.0 2_665 . ?
S1 Cu1 S2 90.05(3) 2_665 . ?
S1 Cu1 S2 89.95(3) . . ?
S1 Cu1 S2 89.95(3) 2_665 2_665 ?
S1 Cu1 S2 90.05(3) . 2_665 ?
S2 Cu1 S2 180.0 . 2_665 ?
C2 S2 Cu1 103.43(10) . . ?
C1 S1 Cu1 103.74(11) . . ?
C20 P1 C26 110.96(15) . . ?
C20 P1 C14 107.55(14) . . ?
C26 P1 C14 110.52(16) . . ?
C20 P1 C8 110.86(14) . . ?
C26 P1 C8 106.78(14) . . ?
C14 P1 C8 110.19(15) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 S1 120.8(3) . . ?
C2 C1 S1 122.0(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 S2 120.5(3) . . ?
C1 C2 S2 120.1(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 C7 118.7(3) . . ?
C1 C6 C7 119.1(3) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C7 C6 178.2(5) . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 P1 121.5(2) . . ?
C13 C8 P1 119.3(2) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 P1 122.6(3) . . ?
C19 C14 P1 118.6(3) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 P1 121.7(2) . . ?
C21 C20 P1 119.0(2) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C31 C26 C27 119.8(3) . . ?
C31 C26 P1 122.2(3) . . ?
C27 C26 P1 118.0(3) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.6(3) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?

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 C1 C6 -179.3(2) . . . . ?
Cu1 S1 C1 C2 1.0(3) . . . . ?
C6 C1 C2 C3 4.4(4) . . . . ?
S1 C1 C2 C3 -175.9(2) . . . . ?
C6 C1 C2 S2 -174.1(2) . . . . ?
S1 C1 C2 S2 5.6(4) . . . . ?
Cu1 S2 C2 C3 172.7(2) . . . . ?
Cu1 S2 C2 C1 -8.8(2) . . . . ?
C1 C2 C3 C4 -3.4(5) . . . . ?
S2 C2 C3 C4 175.1(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
S1 C1 C6 C5 178.0(3) . . . . ?
C2 C1 C6 C7 177.5(3) . . . . ?
S1 C1 C6 C7 -2.2(5) . . . . ?
C3 C4 C5 C6 2.5(6) . . . . ?
C1 C6 C5 C4 -1.2(5) . . . . ?
C7 C6 C5 C4 179.1(4) . . . . ?
C20 P1 C8 C9 -95.3(3) . . . . ?
C26 P1 C8 C9 143.7(3) . . . . ?
C14 P1 C8 C9 23.6(3) . . . . ?
C20 P1 C8 C13 85.1(3) . . . . ?
C26 P1 C8 C13 -35.9(3) . . . . ?
C14 P1 C8 C13 -155.9(3) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
P1 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
C9 C8 C13 C12 -0.8(6) . . . . ?
P1 C8 C13 C12 178.8(3) . . . . ?
C20 P1 C14 C15 -137.1(3) . . . . ?
C26 P1 C14 C15 -15.8(3) . . . . ?
C8 P1 C14 C15 101.9(3) . . . . ?
C20 P1 C14 C19 43.7(3) . . . . ?
C26 P1 C14 C19 165.0(3) . . . . ?
C8 P1 C14 C19 -77.2(3) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
P1 C14 C15 C16 179.4(3) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C15 C14 C19 C18 0.4(6) . . . . ?
P1 C14 C19 C18 179.7(4) . . . . ?
C17 C18 C19 C14 0.7(8) . . . . ?
C26 P1 C20 C25 113.7(3) . . . . ?
C14 P1 C20 C25 -125.3(3) . . . . ?
C8 P1 C20 C25 -4.8(3) . . . . ?
C26 P1 C20 C21 -66.2(3) . . . . ?
C14 P1 C20 C21 54.8(3) . . . . ?
C8 P1 C20 C21 175.3(3) . . . . ?
C25 C20 C21 C22 -1.6(5) . . . . ?
P1 C20 C21 C22 178.3(3) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C20 1.2(7) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
P1 C20 C25 C24 -179.8(3) . . . . ?
C20 P1 C26 C31 12.0(3) . . . . ?
C14 P1 C26 C31 -107.2(3) . . . . ?
C8 P1 C26 C31 133.0(3) . . . . ?
C20 P1 C26 C27 -168.0(3) . . . . ?
C14 P1 C26 C27 72.8(3) . . . . ?
C8 P1 C26 C27 -47.1(3) . . . . ?
C31 C26 C27 C28 -1.4(6) . . . . ?
P1 C26 C27 C28 178.6(4) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
C28 C29 C30 C31 -2.2(7) . . . . ?
C27 C26 C31 C30 0.7(6) . . . . ?
P1 C26 C31 C30 -179.4(3) . . . . ?
C29 C30 C31 C26 1.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 N1 0.93 2.53 3.266(5) 136.5 .
C9 H9 N1 0.93 2.53 3.266(5) 136.5 .
C9 H9 N1 0.93 2.53 3.266(5) 136.5 .

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062

