# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_sad1
_database_code_depnum_ccdc_archive 'CCDC 1566687'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;

_audit_creation_date             2017-08-03T17:08:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 B Cu N4 P S2'
_chemical_formula_sum            'C32 H24 B Cu N4 P S2'
_chemical_formula_weight         633.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6163(19)
_cell_length_b                   10.933(2)
_cell_length_c                   15.489(3)
_cell_angle_alpha                82.36(3)
_cell_angle_beta                 79.31(3)
_cell_angle_gamma                72.56(3)
_cell_volume                     1521.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1754
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      22.31

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293(2)
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             650
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -5 -3 0.059
0 5 3 0.048
9 2 1 0.128
-5 -5 -3 0.078
0 1 -5 0.125
0 -1 4 0.104
7 0 2 0.136
3 -1 5 0.143
-5 1 -6 0.154
-7 -1 3 0.122
0 -5 -3 0.063
-1 -7 -4 0.06

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_T_max  0.9125
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.2403
_diffrn_reflns_number            9366
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.342
_diffrn_reflns_theta_max         23.254
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.81
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.81
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.81
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             4349
_reflns_number_gt                754
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4349
_refine_ls_number_parameters     370
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.3028
_refine_ls_R_factor_gt           0.066
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.565
_refine_ls_restrained_S_all      0.545
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.001 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.32 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0169(2) 0.3185(2) 0.25806(12) 0.0723(8) Uani 1 d . .
S1 S 1.0047(5) 0.3786(4) 0.3941(3) 0.0781(14) Uani 1 d . .
S2 S 1.0101(5) 0.4865(5) 0.1532(3) 0.0772(14) Uani 1 d . .
P1 P 1.1450(5) 0.1240(4) 0.2208(2) 0.0584(12) Uani 1 d . .
N1 N 0.7223(14) 0.5022(12) 0.3605(7) 0.060(3) Uani 1 d . .
N2 N 0.7882(14) 0.5596(13) 0.4758(7) 0.069(4) Uani 1 d . .
N3 N 0.7119(13) 0.5063(11) 0.1942(6) 0.052(3) Uani 1 d . .
N4 N 0.7804(15) 0.6075(12) 0.0638(7) 0.071(3) Uani 1 d . .
C1 C 0.8349(17) 0.4809(17) 0.4070(9) 0.070(4) Uani 1 d . .
C2 C 0.5996(18) 0.5847(14) 0.4061(9) 0.057(4) Uani 1 d . .
C3 C 0.6453(19) 0.6276(16) 0.4757(9) 0.064(4) Uani 1 d . .
C4 C 0.5415(19) 0.7187(17) 0.5296(9) 0.086(5) Uani 1 d . .
H4 H 0.5704 0.7466 0.5758 0.103 Uiso 1 calc . .
C5 C 0.3972(18) 0.7665(17) 0.5140(9) 0.089(5) Uani 1 d . .
H3 H 0.3282 0.826 0.5494 0.107 Uiso 1 calc . .
C6 C 0.3579(17) 0.7243(15) 0.4450(9) 0.076(5) Uani 1 d . .
H2 H 0.2591 0.7512 0.4378 0.091 Uiso 1 calc . .
C7 C 0.4551(17) 0.6452(15) 0.3864(8) 0.069(4) Uani 1 d . .
H1 H 0.4276 0.6312 0.3349 0.082 Uiso 1 calc . .
C8 C 0.8234(17) 0.5324(15) 0.1370(9) 0.062(4) Uani 1 d . .
C9 C 0.6342(19) 0.6187(16) 0.0705(10) 0.069(4) Uani 1 d . .
C10 C 0.5877(18) 0.5576(14) 0.1493(8) 0.058(4) Uani 1 d . .
C11 C 0.4405(16) 0.5486(15) 0.1696(9) 0.067(4) Uani 1 d . .
H8 H 0.4074 0.505 0.2213 0.081 Uiso 1 calc . .
C12 C 0.351(2) 0.6080(18) 0.1085(10) 0.095(6) Uani 1 d . .
H7 H 0.2531 0.6055 0.1198 0.114 Uiso 1 calc . .
C13 C 0.397(2) 0.6706(18) 0.0322(10) 0.094(6) Uani 1 d . .
H6 H 0.3306 0.7107 -0.0064 0.113 Uiso 1 calc . .
C14 C 0.5380(19) 0.6763(18) 0.0106(10) 0.097(6) Uani 1 d . .
H5 H 0.5695 0.7174 -0.0427 0.116 Uiso 1 calc . .
C15 C 1.1619(17) 0.0940(15) 0.1055(9) 0.069(4) Uani 1 d . .
C16 C 1.0280(18) 0.1731(14) 0.0663(9) 0.082(5) Uani 1 d . .
H15 H 0.9467 0.2264 0.0988 0.098 Uiso 1 calc . .
C17 C 1.0356(19) 0.1600(16) -0.0228(10) 0.092(5) Uani 1 d . .
H14 H 0.9512 0.1999 -0.0483 0.11 Uiso 1 calc . .
C18 C 1.1549(19) 0.0944(17) -0.0748(10) 0.088(5) Uani 1 d . .
H13 H 1.1532 0.0899 -0.1342 0.106 Uiso 1 calc . .
C19 C 1.2860(18) 0.0309(18) -0.0359(9) 0.094(6) Uani 1 d . .
H12 H 1.3726 -0.0133 -0.0697 0.113 Uiso 1 calc . .
C20 C 1.2788(17) 0.0379(15) 0.0510(9) 0.078(5) Uani 1 d . .
H11 H 1.365 -0.0008 0.0748 0.093 Uiso 1 calc . .
C21 C 1.0794(14) 0.0012(14) 0.2752(9) 0.055(3) Uani 1 d . .
C22 C 0.9909(16) 0.0060(16) 0.3607(9) 0.063(4) Uani 1 d . .
H20 H 0.9643 0.0841 0.3857 0.076 Uiso 1 calc . .
C23 C 0.9401(18) -0.0907(19) 0.4108(10) 0.082(5) Uani 1 d . .
H19 H 0.8941 -0.0829 0.469 0.098 Uiso 1 calc . .
C24 C 0.9630(17) -0.2010(17) 0.3675(10) 0.071(4) Uani 1 d . .
H18 H 0.9229 -0.2656 0.3964 0.086 Uiso 1 calc . .
C25 C 1.0399(18) -0.2182(16) 0.2864(9) 0.076(5) Uani 1 d . .
H17 H 1.0572 -0.2947 0.2608 0.091 Uiso 1 calc . .
C26 C 1.0926(16) -0.1197(15) 0.2419(9) 0.061(4) Uani 1 d . .
H16 H 1.1416 -0.1323 0.1847 0.074 Uiso 1 calc . .
C27 C 1.3419(17) 0.0800(16) 0.2377(9) 0.062(4) Uani 1 d . .
C28 C 1.4033(18) 0.1760(18) 0.2279(9) 0.077(4) Uani 1 d . .
H25 H 1.3498 0.259 0.2108 0.093 Uiso 1 calc . .
C29 C 1.546(2) 0.1528(19) 0.2430(10) 0.086(5) Uani 1 d . .
H24 H 1.5908 0.2192 0.2324 0.103 Uiso 1 calc . .
C30 C 1.620(2) 0.038(2) 0.2723(10) 0.093(6) Uani 1 d . .
H23 H 1.713 0.0265 0.2865 0.112 Uiso 1 calc . .
C31 C 1.565(2) -0.067(2) 0.2828(11) 0.108(6) Uani 1 d . .
H22 H 1.6209 -0.1491 0.3005 0.13 Uiso 1 calc . .
C32 C 1.4197(19) -0.0443(18) 0.2652(9) 0.089(5) Uani 1 d . .
H21 H 1.3766 -0.1113 0.2719 0.107 Uiso 1 calc . .
B1 B 0.707(2) 0.4229(16) 0.2824(10) 0.054(3) Uani 1 d . .
H9 H 0.7982 0.3317 0.29 0.065 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P1 2.205(5) . ?
Cu1 S1 2.262(4) . ?
Cu1 S2 2.279(5) . ?
Cu1 B1 2.826(19) . ?
Cu1 H9 2.0349 . ?
S1 C1 1.674(16) . ?
S2 C8 1.769(16) . ?
P1 C21 1.709(15) . ?
P1 C15 1.827(13) . ?
P1 C27 1.867(15) . ?
N1 C1 1.356(16) . ?
N1 C2 1.387(17) . ?
N1 B1 1.630(16) . ?
N2 C3 1.353(17) . ?
N2 C1 1.383(15) . ?
N3 C8 1.334(15) . ?
N3 C10 1.423(16) . ?
N3 B1 1.541(17) . ?
N4 C9 1.360(18) . ?
N4 C8 1.362(16) . ?
C2 C3 1.417(16) . ?
C2 C7 1.420(18) . ?
C3 C4 1.416(19) . ?
C4 C5 1.384(18) . ?
C4 H4 0.93 . ?
C5 C6 1.372(17) . ?
C5 H3 0.93 . ?
C6 C7 1.362(17) . ?
C6 H2 0.93 . ?
C7 H1 0.93 . ?
C9 C10 1.377(18) . ?
C9 C14 1.388(19) . ?
C10 C11 1.423(17) . ?
C11 C12 1.366(19) . ?
C11 H8 0.93 . ?
C12 C13 1.36(2) . ?
C12 H7 0.93 . ?
C13 C14 1.35(2) . ?
C13 H6 0.93 . ?
C14 H5 0.93 . ?
C15 C20 1.313(16) . ?
C15 C16 1.503(18) . ?
C16 C17 1.393(15) . ?
C16 H15 0.93 . ?
C17 C18 1.340(19) . ?
C17 H14 0.93 . ?
C18 C19 1.44(2) . ?
C18 H13 0.93 . ?
C19 C20 1.347(15) . ?
C19 H12 0.93 . ?
C20 H11 0.93 . ?
C21 C22 1.434(16) . ?
C21 C26 1.444(17) . ?
C22 C23 1.381(19) . ?
C22 H20 0.93 . ?
C23 C24 1.398(19) . ?
C23 H19 0.93 . ?
C24 C25 1.340(16) . ?
C24 H18 0.93 . ?
C25 C26 1.374(18) . ?
C25 H17 0.93 . ?
C26 H16 0.93 . ?
C27 C28 1.330(18) . ?
C27 C32 1.394(19) . ?
C28 C29 1.380(19) . ?
C28 H25 0.93 . ?
C29 C30 1.31(2) . ?
C29 H24 0.93 . ?
C30 C31 1.38(2) . ?
C30 H23 0.93 . ?
C31 C32 1.42(2) . ?
C31 H22 0.93 . ?
C32 H21 0.93 . ?
B1 H9 1.1228 . ?

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
P1 Cu1 S1 121.32(17) . . ?
P1 Cu1 S2 118.21(17) . . ?
S1 Cu1 S2 111.67(18) . . ?
P1 Cu1 B1 127.4(3) . . ?
S1 Cu1 B1 86.0(3) . . ?
S2 Cu1 B1 83.3(3) . . ?
P1 Cu1 H9 110.9 . . ?
S1 Cu1 H9 87.3 . . ?
S2 Cu1 H9 100.5 . . ?
B1 Cu1 H9 19.1 . . ?
C1 S1 Cu1 100.3(5) . . ?
C8 S2 Cu1 101.8(5) . . ?
C21 P1 C15 102.0(7) . . ?
C21 P1 C27 105.2(7) . . ?
C15 P1 C27 102.3(7) . . ?
C21 P1 Cu1 115.5(5) . . ?
C15 P1 Cu1 116.6(6) . . ?
C27 P1 Cu1 113.5(5) . . ?
C1 N1 C2 107.2(12) . . ?
C1 N1 B1 129.5(13) . . ?
C2 N1 B1 121.3(12) . . ?
C3 N2 C1 109.8(12) . . ?
C8 N3 C10 104.1(12) . . ?
C8 N3 B1 132.1(13) . . ?
C10 N3 B1 123.1(13) . . ?
C9 N4 C8 105.1(13) . . ?
N1 C1 N2 108.5(14) . . ?
N1 C1 S1 130.9(12) . . ?
N2 C1 S1 120.6(11) . . ?
N1 C2 C3 108.2(14) . . ?
N1 C2 C7 132.1(13) . . ?
C3 C2 C7 118.7(14) . . ?
N2 C3 C4 134.8(15) . . ?
N2 C3 C2 105.8(13) . . ?
C4 C3 C2 119.4(16) . . ?
C5 C4 C3 120.3(15) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 118.6(15) . . ?
C6 C5 H3 120.7 . . ?
C4 C5 H3 120.7 . . ?
C7 C6 C5 123.9(16) . . ?
C7 C6 H2 118.1 . . ?
C5 C6 H2 118.1 . . ?
C6 C7 C2 118.1(14) . . ?
C6 C7 H1 120.9 . . ?
C2 C7 H1 120.9 . . ?
N3 C8 N4 113.5(14) . . ?
N3 C8 S2 125.7(11) . . ?
N4 C8 S2 120.6(11) . . ?
N4 C9 C10 109.4(15) . . ?
N4 C9 C14 129.5(16) . . ?
C10 C9 C14 121.1(16) . . ?
C9 C10 N3 107.4(15) . . ?
C9 C10 C11 120.3(15) . . ?
N3 C10 C11 132.2(14) . . ?
C12 C11 C10 115.9(15) . . ?
C12 C11 H8 122.1 . . ?
C10 C11 H8 122.1 . . ?
C13 C12 C11 123.0(17) . . ?
C13 C12 H7 118.5 . . ?
C11 C12 H7 118.5 . . ?
C14 C13 C12 121.8(18) . . ?
C14 C13 H6 119.1 . . ?
C12 C13 H6 119.1 . . ?
C13 C14 C9 117.8(16) . . ?
C13 C14 H5 121.1 . . ?
C9 C14 H5 121.1 . . ?
C20 C15 C16 117.4(13) . . ?
C20 C15 P1 129.8(13) . . ?
C16 C15 P1 111.2(10) . . ?
C17 C16 C15 114.6(13) . . ?
C17 C16 H15 122.7 . . ?
C15 C16 H15 122.7 . . ?
C18 C17 C16 125.2(17) . . ?
C18 C17 H14 117.4 . . ?
C16 C17 H14 117.4 . . ?
C17 C18 C19 117.9(15) . . ?
C17 C18 H13 121 . . ?
C19 C18 H13 121 . . ?
C20 C19 C18 117.7(15) . . ?
C20 C19 H12 121.1 . . ?
C18 C19 H12 121.1 . . ?
C15 C20 C19 126.4(16) . . ?
C15 C20 H11 116.8 . . ?
C19 C20 H11 116.8 . . ?
C22 C21 C26 108.1(13) . . ?
C22 C21 P1 124.7(12) . . ?
C26 C21 P1 127.0(11) . . ?
C23 C22 C21 128.3(16) . . ?
C23 C22 H20 115.9 . . ?
C21 C22 H20 115.9 . . ?
C22 C23 C24 115.0(15) . . ?
C22 C23 H19 122.5 . . ?
C24 C23 H19 122.5 . . ?
C25 C24 C23 123.3(17) . . ?
C25 C24 H18 118.4 . . ?
C23 C24 H18 118.4 . . ?
C24 C25 C26 118.3(17) . . ?
C24 C25 H17 120.9 . . ?
C26 C25 H17 120.9 . . ?
C25 C26 C21 126.5(14) . . ?
C25 C26 H16 116.7 . . ?
C21 C26 H16 116.7 . . ?
C28 C27 C32 120.5(16) . . ?
C28 C27 P1 116.4(13) . . ?
C32 C27 P1 122.9(13) . . ?
C27 C28 C29 120.2(18) . . ?
C27 C28 H25 119.9 . . ?
C29 C28 H25 119.9 . . ?
C30 C29 C28 121(2) . . ?
C30 C29 H24 119.7 . . ?
C28 C29 H24 119.7 . . ?
C29 C30 C31 123(2) . . ?
C29 C30 H23 118.6 . . ?
C31 C30 H23 118.6 . . ?
C30 C31 C32 117(2) . . ?
C30 C31 H22 121.7 . . ?
C32 C31 H22 121.7 . . ?
C27 C32 C31 119.2(18) . . ?
C27 C32 H21 120.4 . . ?
C31 C32 H21 120.4 . . ?
N3 B1 N1 109.5(11) . . ?
N3 B1 Cu1 92.4(9) . . ?
N1 B1 Cu1 88.2(8) . . ?
N3 B1 H9 118.7 . . ?
N1 B1 H9 101.2 . . ?
Cu1 B1 H9 36.4 . . ?

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
C2 N1 C1 N2 -6.3(18) . . . . ?
B1 N1 C1 N2 -170.1(12) . . . . ?
C2 N1 C1 S1 172.0(13) . . . . ?
B1 N1 C1 S1 8(3) . . . . ?
C3 N2 C1 N1 2.2(19) . . . . ?
C3 N2 C1 S1 -176.3(12) . . . . ?
Cu1 S1 C1 N1 13.2(17) . . . . ?
Cu1 S1 C1 N2 -168.6(12) . . . . ?
C1 N1 C2 C3 7.9(17) . . . . ?
B1 N1 C2 C3 173.4(12) . . . . ?
C1 N1 C2 C7 175.7(17) . . . . ?
B1 N1 C2 C7 -19(2) . . . . ?
C1 N2 C3 C4 178.8(18) . . . . ?
C1 N2 C3 C2 2.7(18) . . . . ?
N1 C2 C3 N2 -6.5(17) . . . . ?
C7 C2 C3 N2 -176.2(15) . . . . ?
N1 C2 C3 C4 176.6(14) . . . . ?
C7 C2 C3 C4 7(2) . . . . ?
N2 C3 C4 C5 -176.4(19) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C5 C6 C7 C2 12(2) . . . . ?
N1 C2 C7 C6 -178.9(15) . . . . ?
C3 C2 C7 C6 -12(2) . . . . ?
C10 N3 C8 N4 6.7(16) . . . . ?
B1 N3 C8 N4 177.2(13) . . . . ?
C10 N3 C8 S2 -177.3(11) . . . . ?
B1 N3 C8 S2 -7(2) . . . . ?
C9 N4 C8 N3 -6.6(18) . . . . ?
C9 N4 C8 S2 177.2(11) . . . . ?
Cu1 S2 C8 N3 21.5(14) . . . . ?
Cu1 S2 C8 N4 -162.7(11) . . . . ?
C8 N4 C9 C10 3.5(18) . . . . ?
C8 N4 C9 C14 -174.4(18) . . . . ?
N4 C9 C10 N3 0.3(18) . . . . ?
C14 C9 C10 N3 178.5(15) . . . . ?
N4 C9 C10 C11 -176.0(14) . . . . ?
C14 C9 C10 C11 2(2) . . . . ?
C8 N3 C10 C9 -4.1(16) . . . . ?
B1 N3 C10 C9 -175.8(12) . . . . ?
C8 N3 C10 C11 171.6(15) . . . . ?
B1 N3 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
N3 C10 C11 C12 -177.9(15) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C12 C13 C14 C9 -2(3) . . . . ?
N4 C9 C14 C13 177.8(17) . . . . ?
C10 C9 C14 C13 0(3) . . . . ?
C21 P1 C15 C20 -99.4(17) . . . . ?
C27 P1 C15 C20 9.3(19) . . . . ?
Cu1 P1 C15 C20 133.7(15) . . . . ?
C21 P1 C15 C16 95.8(12) . . . . ?
C27 P1 C15 C16 -155.5(12) . . . . ?
Cu1 P1 C15 C16 -31.1(13) . . . . ?
C20 C15 C16 C17 10(2) . . . . ?
P1 C15 C16 C17 177.1(11) . . . . ?
C15 C16 C17 C18 -7(3) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C16 C15 C20 C19 -9(3) . . . . ?
P1 C15 C20 C19 -172.6(14) . . . . ?
C18 C19 C20 C15 2(3) . . . . ?
C15 P1 C21 C22 -152.8(12) . . . . ?
C27 P1 C21 C22 100.8(12) . . . . ?
Cu1 P1 C21 C22 -25.2(13) . . . . ?
C15 P1 C21 C26 22.3(14) . . . . ?
C27 P1 C21 C26 -84.2(13) . . . . ?
Cu1 P1 C21 C26 149.9(11) . . . . ?
C26 C21 C22 C23 8(2) . . . . ?
P1 C21 C22 C23 -176.3(13) . . . . ?
C21 C22 C23 C24 -9(2) . . . . ?
C22 C23 C24 C25 6(2) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C22 C21 C26 C25 -5(2) . . . . ?
P1 C21 C26 C25 179.7(13) . . . . ?
C21 P1 C27 C28 -158.4(12) . . . . ?
C15 P1 C27 C28 95.3(12) . . . . ?
Cu1 P1 C27 C28 -31.2(13) . . . . ?
C21 P1 C27 C32 17.1(14) . . . . ?
C15 P1 C27 C32 -89.2(13) . . . . ?
Cu1 P1 C27 C32 144.3(11) . . . . ?
C32 C27 C28 C29 1(2) . . . . ?
P1 C27 C28 C29 177.1(11) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C29 C30 C31 5(3) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
P1 C27 C32 C31 -175.2(12) . . . . ?
C30 C31 C32 C27 1(2) . . . . ?
C8 N3 B1 N1 79.6(18) . . . . ?
C10 N3 B1 N1 -111.4(13) . . . . ?
C8 N3 B1 Cu1 -9.3(15) . . . . ?
C10 N3 B1 Cu1 159.7(10) . . . . ?
C1 N1 B1 N3 -111.1(17) . . . . ?
C2 N1 B1 N3 87.0(16) . . . . ?
C1 N1 B1 Cu1 -19.2(16) . . . . ?
C2 N1 B1 Cu1 178.9(11) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         17 %     
RESPONSE: The quality of the diffraction data is poor due to the small-sized, 
and poorly reflecting plate.
;
####################################################################### 
# 
# 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_sad1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1566688'
_audit_update_record             
;
2017-08-03 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;

_audit_creation_date             2017-08-03T15:37:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H43 B Cu N2 P S4'
_chemical_formula_sum            'C32 H43 B Cu N2 P S4'
_chemical_formula_weight         688.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.495(2)
_cell_length_b                   23.223(5)
_cell_length_c                   14.166(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.50(3)
_cell_angle_gamma                90
_cell_volume                     3452.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5308
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      25.1

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -3 0.233
-5 -1 5 0.137
5 0 -4 0.137
1 -6 4 0.246
-2 8 -3 0.305
1 6 2 0.209
-1 -4 -2 0.123
0 -6 -1 0.111
1 -7 2 0.204
-4 3 1 0.28

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7934
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.778
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_number            12927
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.684
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.96
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.96
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             5835
_reflns_number_gt                2549
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5835
_refine_ls_number_parameters     370
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_restrained_S_all      0.793
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.04
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.001 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.32 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3752(6) 0.0444(2) 0.1843(4) 0.0502(15) Uani 1 d . .
C2 C 0.1480(7) 0.0145(3) 0.1576(4) 0.0640(17) Uani 1 d . .
C3 C 0.1634(6) 0.0632(2) 0.2189(4) 0.0519(15) Uani 1 d . .
C4 C 0.5473(6) 0.1266(2) 0.4026(4) 0.0454(13) Uani 1 d . .
C5 C 0.4513(6) 0.0695(2) 0.5344(4) 0.0446(14) Uani 1 d . .
C6 C 0.3732(6) 0.0764(2) 0.4572(4) 0.0428(13) Uani 1 d . .
C7 C 0.2513(6) 0.0508(2) 0.4589(4) 0.0509(15) Uani 1 d . .
H4 H 0.1956 0.0541 0.4078 0.061 Uiso 1 calc . .
C8 C 0.2178(7) 0.0212(2) 0.5370(4) 0.0623(18) Uani 1 d . .
H3 H 0.1379 0.0039 0.5384 0.075 Uiso 1 calc . .
C9 C 0.2961(7) 0.0155(2) 0.6143(4) 0.0622(17) Uani 1 d . .
H2 H 0.2686 -0.0045 0.6674 0.075 Uiso 1 calc . .
C10 C 0.4173(7) 0.0398(2) 0.6126(4) 0.0574(17) Uani 1 d . .
H1 H 0.4731 0.0357 0.6635 0.069 Uiso 1 calc . .
C11 C 0.0567(6) 0.0910(3) 0.2519(4) 0.0616(17) Uani 1 d . .
H10 H 0.0655 0.1232 0.2903 0.074 Uiso 1 calc . .
C12 C -0.0651(7) 0.0708(3) 0.2281(5) 0.074(2) Uani 1 d . .
H9 H -0.1371 0.0888 0.2519 0.089 Uiso 1 calc . .
C13 C -0.0771(8) 0.0241(4) 0.1689(5) 0.088(2) Uani 1 d . .
H8 H -0.1582 0.0113 0.1522 0.105 Uiso 1 calc . .
C14 C 0.0236(8) -0.0035(3) 0.1348(5) 0.085(2) Uani 1 d . .
H7 H 0.0116 -0.0351 0.0954 0.102 Uiso 1 calc . .
C15 C 0.7271(6) 0.2181(2) 0.0198(4) 0.0527(14) Uani 1 d . .
H21 H 0.721 0.2461 -0.0317 0.063 Uiso 1 calc . .
C16 C 0.8077(6) 0.2447(3) 0.0988(5) 0.0716(19) Uani 1 d . .
H19 H 0.7687 0.2804 0.1192 0.086 Uiso 1 calc . .
H20 H 0.8103 0.2187 0.1524 0.086 Uiso 1 calc . .
C17 C 0.9405(7) 0.2564(3) 0.0666(6) 0.095(2) Uani 1 d . .
H17 H 0.9901 0.2713 0.1193 0.114 Uiso 1 calc . .
H18 H 0.9381 0.2857 0.0179 0.114 Uiso 1 calc . .
C18 C 1.0052(8) 0.2037(4) 0.0286(6) 0.101(3) Uani 1 d . .
H15 H 1.0155 0.1756 0.0787 0.121 Uiso 1 calc . .
H16 H 1.0892 0.2139 0.006 0.121 Uiso 1 calc . .
C19 C 0.9282(8) 0.1777(4) -0.0511(6) 0.098(2) Uani 1 d . .
H13 H 0.9696 0.1429 -0.0728 0.117 Uiso 1 calc . .
H14 H 0.9244 0.2046 -0.1034 0.117 Uiso 1 calc . .
C20 C 0.7918(7) 0.1633(3) -0.0188(5) 0.075(2) Uani 1 d . .
H11 H 0.7949 0.134 0.03 0.09 Uiso 1 calc . .
H12 H 0.7427 0.1483 -0.0717 0.09 Uiso 1 calc . .
C21 C 0.4813(6) 0.2746(2) 0.0699(4) 0.0455(14) Uani 1 d . .
H32 H 0.3935 0.2675 0.049 0.055 Uiso 1 calc . .
C22 C 0.5311(6) 0.3219(2) 0.0063(4) 0.0561(16) Uani 1 d . .
H30 H 0.532 0.3086 -0.0586 0.067 Uiso 1 calc . .
H31 H 0.6177 0.3317 0.0246 0.067 Uiso 1 calc . .
C23 C 0.4433(6) 0.3766(2) 0.0145(4) 0.0599(17) Uani 1 d . .
H28 H 0.4783 0.4076 -0.0232 0.072 Uiso 1 calc . .
H29 H 0.3591 0.3677 -0.0102 0.072 Uiso 1 calc . .
C24 C 0.4327(7) 0.3957(3) 0.1133(5) 0.0719(19) Uani 1 d . .
H26 H 0.3747 0.4282 0.1163 0.086 Uiso 1 calc . .
H27 H 0.5156 0.4087 0.1355 0.086 Uiso 1 calc . .
C25 C 0.3860(7) 0.3491(3) 0.1769(4) 0.075(2) Uani 1 d . .
H24 H 0.2993 0.339 0.1593 0.09 Uiso 1 calc . .
H25 H 0.3855 0.3629 0.2415 0.09 Uiso 1 calc . .
C26 C 0.4720(7) 0.2948(2) 0.1703(4) 0.0627(18) Uani 1 d . .
H22 H 0.5565 0.3038 0.1944 0.075 Uiso 1 calc . .
H23 H 0.4368 0.2643 0.209 0.075 Uiso 1 calc . .
C27 C 0.4855(6) 0.1646(2) -0.0365(4) 0.0547(15) Uani 1 d . .
H43 H 0.5305 0.1277 -0.0415 0.066 Uiso 1 calc . .
C28 C 0.3473(6) 0.1490(3) -0.0081(4) 0.0643(17) Uani 1 d . .
H41 H 0.3485 0.1308 0.0536 0.077 Uiso 1 calc . .
H42 H 0.2971 0.1839 -0.0036 0.077 Uiso 1 calc . .
C29 C 0.2850(8) 0.1085(3) -0.0792(5) 0.090(2) Uani 1 d . .
H39 H 0.329 0.0718 -0.0781 0.108 Uiso 1 calc . .
H40 H 0.1972 0.1018 -0.0614 0.108 Uiso 1 calc . .
C30 C 0.2880(9) 0.1319(4) -0.1743(6) 0.105(3) Uani 1 d . .
H37 H 0.2343 0.1658 -0.1776 0.126 Uiso 1 calc . .
H38 H 0.2537 0.1036 -0.2182 0.126 Uiso 1 calc . .
C31 C 0.4238(9) 0.1479(4) -0.2038(5) 0.100(3) Uani 1 d . .
H35 H 0.4211 0.1654 -0.266 0.12 Uiso 1 calc . .
H36 H 0.4749 0.1132 -0.2077 0.12 Uiso 1 calc . .
C32 C 0.4861(7) 0.1897(3) -0.1341(4) 0.074(2) Uani 1 d . .
H33 H 0.5732 0.1972 -0.153 0.088 Uiso 1 calc . .
H34 H 0.4401 0.2259 -0.1345 0.088 Uiso 1 calc . .
B1 B 0.3407(7) 0.1291(3) 0.2961(5) 0.0473(15) Uani 1 d . .
H5 H 0.3986 0.1596 0.2459 0.057 Uiso 1 d . .
H6 H 0.2567 0.1542 0.3291 0.057 Uiso 1 d . .
Cu1 Cu 0.55986(8) 0.15174(3) 0.19311(5) 0.0541(2) Uani 1 d . .
N1 N 0.2947(5) 0.07695(19) 0.2329(3) 0.0472(12) Uani 1 d . .
N2 N 0.4232(5) 0.10830(18) 0.3829(3) 0.0455(11) Uani 1 d . .
P1 P 0.56454(16) 0.20334(6) 0.06159(10) 0.0452(4) Uani 1 d . .
S1 S 0.53215(17) 0.05109(7) 0.17347(12) 0.0617(5) Uani 1 d . .
S2 S 0.2945(2) -0.01075(7) 0.12251(14) 0.0776(6) Uani 1 d . .
S3 S 0.64291(17) 0.16799(7) 0.33834(11) 0.0639(5) Uani 1 d . .
S4 S 0.59598(16) 0.10421(7) 0.51376(10) 0.0559(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(7) . ?
C1 S1 1.663(7) . ?
C1 S2 1.764(6) . ?
C2 C14 1.406(9) . ?
C2 C3 1.435(8) . ?
C2 S2 1.723(8) . ?
C3 C11 1.377(8) . ?
C3 N1 1.426(7) . ?
C4 N2 1.396(7) . ?
C4 S3 1.665(6) . ?
C4 S4 1.732(5) . ?
C5 C10 1.357(7) . ?
C5 C6 1.370(7) . ?
C5 S4 1.746(6) . ?
C6 N2 1.393(7) . ?
C6 C7 1.412(8) . ?
C7 C8 1.352(7) . ?
C7 H4 0.93 . ?
C8 C9 1.370(8) . ?
C8 H3 0.93 . ?
C9 C10 1.392(9) . ?
C9 H2 0.93 . ?
C10 H1 0.93 . ?
C11 C12 1.399(9) . ?
C11 H10 0.93 . ?
C12 C13 1.377(9) . ?
C12 H9 0.93 . ?
C13 C14 1.330(10) . ?
C13 H8 0.93 . ?
C14 H7 0.93 . ?
C15 C16 1.528(8) . ?
C15 C20 1.544(8) . ?
C15 P1 1.842(6) . ?
C15 H21 0.98 . ?
C16 C17 1.495(10) . ?
C16 H19 0.97 . ?
C16 H20 0.97 . ?
C17 C18 1.502(10) . ?
C17 H17 0.97 . ?
C17 H18 0.97 . ?
C18 C19 1.508(10) . ?
C18 H15 0.97 . ?
C18 H16 0.97 . ?
C19 C20 1.543(10) . ?
C19 H13 0.97 . ?
C19 H14 0.97 . ?
C20 H11 0.97 . ?
C20 H12 0.97 . ?
C21 C26 1.502(7) . ?
C21 C22 1.517(7) . ?
C21 P1 1.875(5) . ?
C21 H32 0.98 . ?
C22 C23 1.575(8) . ?
C22 H30 0.97 . ?
C22 H31 0.97 . ?
C23 C24 1.473(8) . ?
C23 H28 0.97 . ?
C23 H29 0.97 . ?
C24 C25 1.495(9) . ?
C24 H26 0.97 . ?
C24 H27 0.97 . ?
C25 C26 1.553(8) . ?
C25 H24 0.97 . ?
C25 H25 0.97 . ?
C26 H22 0.97 . ?
C26 H23 0.97 . ?
C27 C32 1.500(7) . ?
C27 C28 1.552(9) . ?
C27 P1 1.847(5) . ?
C27 H43 0.98 . ?
C28 C29 1.521(8) . ?
C28 H41 0.97 . ?
C28 H42 0.97 . ?
C29 C30 1.453(10) . ?
C29 H39 0.97 . ?
C29 H40 0.97 . ?
C30 C31 1.534(12) . ?
C30 H37 0.97 . ?
C30 H38 0.97 . ?
C31 C32 1.527(8) . ?
C31 H35 0.97 . ?
C31 H36 0.97 . ?
C32 H33 0.97 . ?
C32 H34 0.97 . ?
B1 N1 1.579(7) . ?
B1 N2 1.573(7) . ?
B1 Cu1 2.785(8) . ?
B1 H5 1.1766 . ?
B1 H6 1.1595 . ?
Cu1 P1 2.2161(16) . ?
Cu1 S3 2.2591(17) . ?
Cu1 S1 2.3715(18) . ?
Cu1 H5 1.8657 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S1 129.0(4) . . ?
N1 C1 S2 111.4(5) . . ?
S1 C1 S2 119.6(4) . . ?
C14 C2 C3 118.3(7) . . ?
C14 C2 S2 131.4(6) . . ?
C3 C2 S2 110.3(5) . . ?
C11 C3 N1 129.5(6) . . ?
C11 C3 C2 119.1(6) . . ?
N1 C3 C2 111.3(6) . . ?
N2 C4 S3 129.2(4) . . ?
N2 C4 S4 111.0(4) . . ?
S3 C4 S4 119.7(3) . . ?
C10 C5 C6 123.5(6) . . ?
C10 C5 S4 127.4(5) . . ?
C6 C5 S4 109.1(4) . . ?
C5 C6 N2 116.0(5) . . ?
C5 C6 C7 118.2(5) . . ?
N2 C6 C7 125.8(5) . . ?
C8 C7 C6 118.1(6) . . ?
C8 C7 H4 120.9 . . ?
C6 C7 H4 120.9 . . ?
C7 C8 C9 123.1(7) . . ?
C7 C8 H3 118.5 . . ?
C9 C8 H3 118.5 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H2 120.4 . . ?
C10 C9 H2 120.4 . . ?
C5 C10 C9 117.9(6) . . ?
C5 C10 H1 121.1 . . ?
C9 C10 H1 121.1 . . ?
C3 C11 C12 120.4(7) . . ?
C3 C11 H10 119.8 . . ?
C12 C11 H10 119.8 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H9 120.4 . . ?
C11 C12 H9 120.4 . . ?
C14 C13 C12 122.2(8) . . ?
C14 C13 H8 118.9 . . ?
C12 C13 H8 118.9 . . ?
C13 C14 C2 120.8(7) . . ?
C13 C14 H7 119.6 . . ?
C2 C14 H7 119.6 . . ?
C16 C15 C20 110.5(5) . . ?
C16 C15 P1 110.4(4) . . ?
C20 C15 P1 111.9(4) . . ?
C16 C15 H21 108 . . ?
C20 C15 H21 108 . . ?
P1 C15 H21 108 . . ?
C17 C16 C15 111.2(6) . . ?
C17 C16 H19 109.4 . . ?
C15 C16 H19 109.4 . . ?
C17 C16 H20 109.4 . . ?
C15 C16 H20 109.4 . . ?
H19 C16 H20 108 . . ?
C16 C17 C18 112.8(6) . . ?
C16 C17 H17 109 . . ?
C18 C17 H17 109 . . ?
C16 C17 H18 109 . . ?
C18 C17 H18 109 . . ?
H17 C17 H18 107.8 . . ?
C17 C18 C19 110.7(7) . . ?
C17 C18 H15 109.5 . . ?
C19 C18 H15 109.5 . . ?
C17 C18 H16 109.5 . . ?
C19 C18 H16 109.5 . . ?
H15 C18 H16 108.1 . . ?
C18 C19 C20 111.0(7) . . ?
C18 C19 H13 109.4 . . ?
C20 C19 H13 109.4 . . ?
C18 C19 H14 109.4 . . ?
C20 C19 H14 109.4 . . ?
H13 C19 H14 108 . . ?
C19 C20 C15 109.8(6) . . ?
C19 C20 H11 109.7 . . ?
C15 C20 H11 109.7 . . ?
C19 C20 H12 109.7 . . ?
C15 C20 H12 109.7 . . ?
H11 C20 H12 108.2 . . ?
C26 C21 C22 111.2(5) . . ?
C26 C21 P1 111.7(4) . . ?
C22 C21 P1 116.0(4) . . ?
C26 C21 H32 105.7 . . ?
C22 C21 H32 105.7 . . ?
P1 C21 H32 105.7 . . ?
C21 C22 C23 109.6(5) . . ?
C21 C22 H30 109.8 . . ?
C23 C22 H30 109.8 . . ?
C21 C22 H31 109.8 . . ?
C23 C22 H31 109.8 . . ?
H30 C22 H31 108.2 . . ?
C24 C23 C22 111.2(5) . . ?
C24 C23 H28 109.4 . . ?
C22 C23 H28 109.4 . . ?
C24 C23 H29 109.4 . . ?
C22 C23 H29 109.4 . . ?
H28 C23 H29 108 . . ?
C23 C24 C25 112.4(5) . . ?
C23 C24 H26 109.1 . . ?
C25 C24 H26 109.1 . . ?
C23 C24 H27 109.1 . . ?
C25 C24 H27 109.1 . . ?
H26 C24 H27 107.8 . . ?
C24 C25 C26 111.0(6) . . ?
C24 C25 H24 109.4 . . ?
C26 C25 H24 109.4 . . ?
C24 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
H24 C25 H25 108 . . ?
C21 C26 C25 110.7(5) . . ?
C21 C26 H22 109.5 . . ?
C25 C26 H22 109.5 . . ?
C21 C26 H23 109.5 . . ?
C25 C26 H23 109.5 . . ?
H22 C26 H23 108.1 . . ?
C32 C27 C28 110.0(5) . . ?
C32 C27 P1 119.9(4) . . ?
C28 C27 P1 109.5(4) . . ?
C32 C27 H43 105.5 . . ?
C28 C27 H43 105.5 . . ?
P1 C27 H43 105.5 . . ?
C29 C28 C27 111.7(6) . . ?
C29 C28 H41 109.3 . . ?
C27 C28 H41 109.3 . . ?
C29 C28 H42 109.3 . . ?
C27 C28 H42 109.3 . . ?
H41 C28 H42 107.9 . . ?
C30 C29 C28 111.8(6) . . ?
C30 C29 H39 109.3 . . ?
C28 C29 H39 109.3 . . ?
C30 C29 H40 109.3 . . ?
C28 C29 H40 109.3 . . ?
H39 C29 H40 107.9 . . ?
C29 C30 C31 111.8(7) . . ?
C29 C30 H37 109.3 . . ?
C31 C30 H37 109.3 . . ?
C29 C30 H38 109.3 . . ?
C31 C30 H38 109.3 . . ?
H37 C30 H38 107.9 . . ?
C30 C31 C32 111.9(7) . . ?
C30 C31 H35 109.2 . . ?
C32 C31 H35 109.2 . . ?
C30 C31 H36 109.2 . . ?
C32 C31 H36 109.2 . . ?
H35 C31 H36 107.9 . . ?
C27 C32 C31 110.1(6) . . ?
C27 C32 H33 109.6 . . ?
C31 C32 H33 109.6 . . ?
C27 C32 H34 109.6 . . ?
C31 C32 H34 109.6 . . ?
H33 C32 H34 108.2 . . ?
N1 B1 N2 111.8(4) . . ?
N1 B1 Cu1 95.6(4) . . ?
N2 B1 Cu1 90.9(4) . . ?
N1 B1 H5 106.1 . . ?
N2 B1 H5 111.9 . . ?
Cu1 B1 H5 30.3 . . ?
N1 B1 H6 112.7 . . ?
N2 B1 H6 104.7 . . ?
Cu1 B1 H6 138.6 . . ?
H5 B1 H6 109.8 . . ?
P1 Cu1 S3 131.61(7) . . ?
P1 Cu1 S1 115.97(6) . . ?
S3 Cu1 S1 108.50(6) . . ?
P1 Cu1 B1 124.55(14) . . ?
S3 Cu1 B1 82.44(13) . . ?
S1 Cu1 B1 76.94(14) . . ?
P1 Cu1 H5 108.1 . . ?
S3 Cu1 H5 87.9 . . ?
S1 Cu1 H5 91.9 . . ?
B1 Cu1 H5 18.6 . . ?
C1 N1 C3 114.8(5) . . ?
C1 N1 B1 122.4(5) . . ?
C3 N1 B1 122.7(5) . . ?
C4 N2 C6 111.6(4) . . ?
C4 N2 B1 124.7(5) . . ?
C6 N2 B1 123.0(5) . . ?
C15 P1 C27 105.1(3) . . ?
C15 P1 C21 106.8(3) . . ?
C27 P1 C21 105.7(3) . . ?
C15 P1 Cu1 113.4(2) . . ?
C27 P1 Cu1 110.85(19) . . ?
C21 P1 Cu1 114.23(18) . . ?
C1 S1 Cu1 101.6(2) . . ?
C2 S2 C1 92.0(3) . . ?
C4 S3 Cu1 99.89(19) . . ?
C4 S4 C5 92.3(3) . . ?

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
C14 C2 C3 C11 -0.9(9) . . . . ?
S2 C2 C3 C11 177.7(5) . . . . ?
C14 C2 C3 N1 -178.3(6) . . . . ?
S2 C2 C3 N1 0.3(6) . . . . ?
C10 C5 C6 N2 179.9(5) . . . . ?
S4 C5 C6 N2 -0.3(6) . . . . ?
C10 C5 C6 C7 -0.6(8) . . . . ?
S4 C5 C6 C7 179.1(4) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
N2 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C7 C8 C9 C10 -1.6(10) . . . . ?
C6 C5 C10 C9 -0.5(8) . . . . ?
S4 C5 C10 C9 179.8(5) . . . . ?
C8 C9 C10 C5 1.6(9) . . . . ?
N1 C3 C11 C12 178.6(6) . . . . ?
C2 C3 C11 C12 1.8(9) . . . . ?
C3 C11 C12 C13 -2.0(10) . . . . ?
C11 C12 C13 C14 1.3(11) . . . . ?
C12 C13 C14 C2 -0.5(12) . . . . ?
C3 C2 C14 C13 0.2(11) . . . . ?
S2 C2 C14 C13 -178.0(6) . . . . ?
C20 C15 C16 C17 55.1(8) . . . . ?
P1 C15 C16 C17 179.4(5) . . . . ?
C15 C16 C17 C18 -55.8(9) . . . . ?
C16 C17 C18 C19 56.5(10) . . . . ?
C17 C18 C19 C20 -56.7(9) . . . . ?
C18 C19 C20 C15 56.8(8) . . . . ?
C16 C15 C20 C19 -55.5(7) . . . . ?
P1 C15 C20 C19 -179.0(5) . . . . ?
C26 C21 C22 C23 -56.3(6) . . . . ?
P1 C21 C22 C23 174.5(4) . . . . ?
C21 C22 C23 C24 55.5(7) . . . . ?
C22 C23 C24 C25 -55.9(7) . . . . ?
C23 C24 C25 C26 55.7(8) . . . . ?
C22 C21 C26 C25 56.9(7) . . . . ?
P1 C21 C26 C25 -171.7(5) . . . . ?
C24 C25 C26 C21 -55.5(7) . . . . ?
C32 C27 C28 C29 55.8(7) . . . . ?
P1 C27 C28 C29 -170.5(4) . . . . ?
C27 C28 C29 C30 -55.2(8) . . . . ?
C28 C29 C30 C31 54.4(9) . . . . ?
C29 C30 C31 C32 -55.5(9) . . . . ?
C28 C27 C32 C31 -55.9(7) . . . . ?
P1 C27 C32 C31 175.9(5) . . . . ?
C30 C31 C32 C27 56.2(8) . . . . ?
S1 C1 N1 C3 173.3(4) . . . . ?
S2 C1 N1 C3 -4.5(6) . . . . ?
S1 C1 N1 B1 -3.1(8) . . . . ?
S2 C1 N1 B1 179.0(4) . . . . ?
C11 C3 N1 C1 -174.2(6) . . . . ?
C2 C3 N1 C1 2.8(6) . . . . ?
C11 C3 N1 B1 2.2(9) . . . . ?
C2 C3 N1 B1 179.2(5) . . . . ?
N2 B1 N1 C1 -66.1(7) . . . . ?
Cu1 B1 N1 C1 27.1(5) . . . . ?
N2 B1 N1 C3 117.7(6) . . . . ?
Cu1 B1 N1 C3 -149.1(4) . . . . ?
S3 C4 N2 C6 -176.9(4) . . . . ?
S4 C4 N2 C6 -0.9(5) . . . . ?
S3 C4 N2 B1 -6.4(8) . . . . ?
S4 C4 N2 B1 169.6(4) . . . . ?
C5 C6 N2 C4 0.8(6) . . . . ?
C7 C6 N2 C4 -178.6(5) . . . . ?
C5 C6 N2 B1 -169.9(5) . . . . ?
C7 C6 N2 B1 10.7(8) . . . . ?
N1 B1 N2 C4 123.0(6) . . . . ?
Cu1 B1 N2 C4 26.6(5) . . . . ?
N1 B1 N2 C6 -67.6(7) . . . . ?
Cu1 B1 N2 C6 -164.0(4) . . . . ?
C16 C15 P1 C27 -174.1(4) . . . . ?
C20 C15 P1 C27 -50.6(5) . . . . ?
C16 C15 P1 C21 73.9(5) . . . . ?
C20 C15 P1 C21 -162.6(4) . . . . ?
C16 C15 P1 Cu1 -52.9(5) . . . . ?
C20 C15 P1 Cu1 70.6(5) . . . . ?
C32 C27 P1 C15 -52.5(6) . . . . ?
C28 C27 P1 C15 179.0(4) . . . . ?
C32 C27 P1 C21 60.2(6) . . . . ?
C28 C27 P1 C21 -68.2(4) . . . . ?
C32 C27 P1 Cu1 -175.4(4) . . . . ?
C28 C27 P1 Cu1 56.1(4) . . . . ?
C26 C21 P1 C15 -103.5(5) . . . . ?
C22 C21 P1 C15 25.4(5) . . . . ?
C26 C21 P1 C27 145.0(5) . . . . ?
C22 C21 P1 C27 -86.1(5) . . . . ?
C26 C21 P1 Cu1 22.8(5) . . . . ?
C22 C21 P1 Cu1 151.7(4) . . . . ?
N1 C1 S1 Cu1 -28.4(5) . . . . ?
S2 C1 S1 Cu1 149.3(3) . . . . ?
C14 C2 S2 C1 176.1(7) . . . . ?
C3 C2 S2 C1 -2.3(5) . . . . ?
N1 C1 S2 C2 3.9(4) . . . . ?
S1 C1 S2 C2 -174.2(4) . . . . ?
N2 C4 S3 Cu1 -24.8(5) . . . . ?
S4 C4 S3 Cu1 159.5(3) . . . . ?
N2 C4 S4 C5 0.6(4) . . . . ?
S3 C4 S4 C5 177.0(3) . . . . ?
C10 C5 S4 C4 179.6(5) . . . . ?
C6 C5 S4 C4 -0.2(4) . . . . ?
