# 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 2018

####################################################################### 
# 
# 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_G185_2
_database_code_depnum_ccdc_archive 'CCDC 1852010'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 N2 Ni O2 S2'
_chemical_formula_sum            'C18 H18 N2 Ni O2 S2'
_chemical_formula_weight         417.17
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_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                   10.7771(7)
_cell_length_b                   8.1452(4)
_cell_length_c                   20.9571(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.414(2)
_cell_angle_gamma                90
_cell_volume                     1814.87(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    5408
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.36
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             864
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.924

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0537
_diffrn_reflns_av_uneti/neti     0.0494
_diffrn_reflns_number            14670
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.151
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             4139
_reflns_number_gt                2981
_reflns_threshold_expression     >2sigma(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.
;

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+3.0621P] 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         4139
_refine_ls_number_parameters     230
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.071

#...............................................................................
# .RES SHELXL file: t.res
# .HKL SHELXL file: t.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               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 0.0033 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

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 0.48674(5) 0.30411(6) 0.46600(2) 0.04250(17) Uani 1 1 d . . . . .
O1 O 0.3842(2) 0.4131(3) 0.40029(11) 0.0450(6) Uani 1 1 d . . . . .
O2 O 0.5985(2) 0.3045(3) 0.40741(13) 0.0526(7) Uani 1 1 d . . . . .
N1 N 0.3677(4) 0.3015(4) 0.52100(15) 0.0531(8) Uani 1 1 d . . . . .
N2 N 0.5923(4) 0.1913(4) 0.52985(17) 0.0597(10) Uani 1 1 d . . . . .
S1A S 0.28313(18) 0.5746(2) 0.28163(8) 0.0716(7) Uani 0.650(6) 1 d . . P A 1
C2A C 0.1534(11) 0.6535(15) 0.2348(6) 0.092(3) Uani 0.650(6) 1 d . . P A 1
H2A H 0.154612 0.697502 0.193912 0.111 Uiso 0.650(6) 1 calc R U P A 1
C3A C 0.0559(11) 0.6472(13) 0.2601(5) 0.092(3) Uani 0.650(6) 1 d . . P A 1
H3A H -0.022799 0.678418 0.238403 0.111 Uiso 0.650(6) 1 calc R U P A 1
C4A C 0.0729(3) 0.5964(5) 0.3160(2) 0.1121(15) Uani 0.650(6) 1 d . . P A 1
H4A H 0.010860 0.598067 0.342037 0.135 Uiso 0.650(6) 1 calc R U P A 1
C5A C 0.2073(4) 0.5294(5) 0.3392(2) 0.0595(11) Uani 0.650(6) 1 d . . P A 1
C6A C 0.2671(3) 0.4485(4) 0.39859(18) 0.0438(8) Uani 0.650(6) 1 d . . P A 1
C1B C 0.28313(18) 0.5746(2) 0.28163(8) 0.0716(7) Uani 0.350(6) 1 d . . P A 2
H1B H 0.369018 0.555594 0.284797 0.086 Uiso 0.350(6) 1 calc R U P A 2
C2B C 0.217(2) 0.639(3) 0.2302(11) 0.092(3) Uani 0.350(6) 1 d . . P A 2
H2B H 0.251969 0.658862 0.193216 0.111 Uiso 0.350(6) 1 calc R U P A 2
C3B C 0.107(2) 0.674(3) 0.2319(13) 0.092(3) Uani 0.350(6) 1 d . . P A 2
H3B H 0.051102 0.726526 0.199900 0.111 Uiso 0.350(6) 1 calc R U P A 2
S4B S 0.0729(3) 0.5964(5) 0.3160(2) 0.1121(15) Uani 0.350(6) 1 d . . P A 2
C5B C 0.2073(4) 0.5294(5) 0.3392(2) 0.0595(11) Uani 0.350(6) 1 d . . P A 2
C6B C 0.2671(3) 0.4485(4) 0.39859(18) 0.0438(8) Uani 0.350(6) 1 d . . P A 2
C7 C 0.1998(4) 0.4136(5) 0.4469(2) 0.0593(11) Uani 1 1 d . . . . .
H7 H 0.113911 0.435354 0.439013 0.071 Uiso 1 1 calc R U . A 1
C8 C 0.2501(5) 0.3480(5) 0.5071(2) 0.0572(11) Uani 1 1 d . . . . .
C9 C 0.1624(6) 0.3322(8) 0.5566(3) 0.0947(19) Uani 1 1 d . . . . .
H9A H 0.158779 0.219511 0.569558 0.142 Uiso 1 1 calc R U . . .
H9B H 0.079713 0.368538 0.537771 0.142 Uiso 1 1 calc R U . . .
H9C H 0.193209 0.398554 0.593623 0.142 Uiso 1 1 calc R U . . .
C10 C 0.4224(6) 0.2555(7) 0.5875(2) 0.0792(16) Uani 1 1 d . . . . .
H10A H 0.360169 0.198796 0.607967 0.095 Uiso 1 1 calc R U . . .
H10B H 0.448870 0.353179 0.612585 0.095 Uiso 1 1 calc R U . . .
S11A S 0.9041(2) 0.1545(3) 0.34789(16) 0.1292(13) Uani 0.748(7) 1 d . . P B 1
C12A C 0.9070(8) 0.2336(12) 0.2759(5) 0.145(4) Uani 0.748(7) 1 d D . P B 1
H12A H 0.969105 0.207488 0.251572 0.174 Uiso 0.748(7) 1 calc R U P B 1
C13A C 0.8120(7) 0.3398(11) 0.2546(4) 0.124(3) Uani 0.748(7) 1 d D . P B 1
H13A H 0.801726 0.394394 0.215102 0.149 Uiso 0.748(7) 1 calc R U P B 1
C14A C 0.7271(3) 0.3565(5) 0.30308(18) 0.0944(17) Uani 0.748(7) 1 d . . P B 1
H14A H 0.655314 0.421663 0.298401 0.113 Uiso 0.748(7) 1 calc R U P B 1
C15A C 0.7727(4) 0.2562(7) 0.3587(3) 0.0776(16) Uani 0.748(7) 1 d . . P B 1
C11B C 0.9041(2) 0.1545(3) 0.34789(16) 0.1292(13) Uani 0.252(7) 1 d . . P B 2
H11B H 0.956135 0.080582 0.373412 0.155 Uiso 0.252(7) 1 calc R U P B 2
C12B C 0.9070(8) 0.2336(12) 0.2759(5) 0.145(4) Uani 0.252(7) 1 d D . P B 2
H12B H 0.969105 0.207488 0.251572 0.174 Uiso 0.252(7) 1 calc R U P B 2
C13B C 0.8120(7) 0.3398(11) 0.2546(4) 0.124(3) Uani 0.252(7) 1 d D . P B 2
H13B H 0.801726 0.394394 0.215102 0.149 Uiso 0.252(7) 1 calc R U P B 2
S14B S 0.7271(3) 0.3565(5) 0.30308(18) 0.0944(17) Uani 0.252(7) 1 d . . P B 2
C15B C 0.7727(4) 0.2562(7) 0.3587(3) 0.0776(16) Uani 0.252(7) 1 d . . P B 2
C16 C 0.7093(4) 0.2403(5) 0.4157(2) 0.0610(12) Uani 1 1 d . . . . .
C17 C 0.7644(5) 0.1642(6) 0.4715(3) 0.0830(18) Uani 1 1 d . . . . .
H17 H 0.846272 0.126092 0.473408 0.100 Uiso 1 1 calc R U . . .
C18 C 0.7058(6) 0.1393(6) 0.5263(3) 0.0756(16) Uani 1 1 d . . . . .
C19 C 0.7809(7) 0.0422(8) 0.5817(3) 0.123(3) Uani 1 1 d . . . . .
H19A H 0.799210 0.111087 0.619191 0.185 Uiso 1 1 calc R U . . .
H19B H 0.858220 0.005378 0.569278 0.185 Uiso 1 1 calc R U . . .
H19C H 0.732770 -0.050938 0.591377 0.185 Uiso 1 1 calc R U . . .
C20 C 0.5316(6) 0.1473(6) 0.5853(2) 0.0835(18) Uani 1 1 d . . . . .
H20A H 0.591327 0.158457 0.624997 0.100 Uiso 1 1 calc R U . . .
H20B H 0.504027 0.033799 0.581423 0.100 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
Ni1 O1 1.846(2) . ?
Ni1 N2 1.852(3) . ?
Ni1 O2 1.855(3) . ?
Ni1 N1 1.859(4) . ?
O1 C6B 1.289(4) . ?
O1 C6A 1.289(4) . ?
O2 C16 1.289(5) . ?
N1 C8 1.310(6) . ?
N1 C10 1.470(6) . ?
N2 C18 1.308(7) . ?
N2 C20 1.468(7) . ?
S1A C5A 1.607(5) . ?
S1A C2A 1.698(9) . ?
C2A C3A 1.254(17) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.227(10) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.550(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.461(6) . ?
C6A C7 1.369(6) . ?
C1B C2B 1.304(16) . ?
C1B C5B 1.607(5) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.22(3) . ?
C2B H2B 0.9300 . ?
C3B S4B 1.96(3) . ?
C3B H3B 0.9300 . ?
S4B C5B 1.550(5) . ?
C5B C6B 1.461(6) . ?
C6B C7 1.369(6) . ?
C7 C8 1.395(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.519(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C20 1.477(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
S11A C12A 1.645(10) . ?
S11A C15A 1.688(5) . ?
C12A C13A 1.359(9) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.481(7) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.442(7) . ?
C14A H14A 0.9300 . ?
C15A C16 1.477(8) . ?
C11B C12B 1.645(10) . ?
C11B C15B 1.688(5) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.359(9) . ?
C12B H12B 0.9300 . ?
C13B S14B 1.481(7) . ?
C13B H13B 0.9301 . ?
S14B C15B 1.442(7) . ?
C15B C16 1.477(8) . ?
C16 C17 1.369(7) . ?
C17 C18 1.413(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.523(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 178.05(15) . . ?
O1 Ni1 O2 83.09(11) . . ?
N2 Ni1 O2 95.19(16) . . ?
O1 Ni1 N1 94.51(14) . . ?
N2 Ni1 N1 87.18(18) . . ?
O2 Ni1 N1 176.89(13) . . ?
C6B O1 Ni1 126.3(2) . . ?
C6A O1 Ni1 126.3(2) . . ?
C16 O2 Ni1 126.7(3) . . ?
C8 N1 C10 120.5(4) . . ?
C8 N1 Ni1 126.8(3) . . ?
C10 N1 Ni1 112.4(3) . . ?
C18 N2 C20 120.6(4) . . ?
C18 N2 Ni1 126.1(4) . . ?
C20 N2 Ni1 113.1(4) . . ?
C5A S1A C2A 92.8(5) . . ?
C3A C2A S1A 114.0(10) . . ?
C3A C2A H2A 123.0 . . ?
S1A C2A H2A 123.0 . . ?
C4A C3A C2A 114.4(9) . . ?
C4A C3A H3A 122.8 . . ?
C2A C3A H3A 122.8 . . ?
C3A C4A C5A 113.9(6) . . ?
C3A C4A H4A 123.1 . . ?
C5A C4A H4A 123.1 . . ?
C6A C5A C4A 133.3(4) . . ?
C6A C5A S1A 122.3(3) . . ?
C4A C5A S1A 104.3(3) . . ?
O1 C6A C7 124.6(4) . . ?
O1 C6A C5A 114.7(4) . . ?
C7 C6A C5A 120.6(4) . . ?
C2B C1B C5B 115.9(12) . . ?
C2B C1B H1B 122.1 . . ?
C5B C1B H1B 122.1 . . ?
C3B C2B C1B 118(3) . . ?
C3B C2B H2B 121.0 . . ?
C1B C2B H2B 121.0 . . ?
C2B C3B S4B 106.1(19) . . ?
C2B C3B H3B 127.0 . . ?
S4B C3B H3B 127.0 . . ?
C5B S4B C3B 95.3(6) . . ?
C6B C5B S4B 133.3(4) . . ?
C6B C5B C1B 122.3(3) . . ?
S4B C5B C1B 104.3(3) . . ?
O1 C6B C7 124.6(4) . . ?
O1 C6B C5B 114.7(4) . . ?
C7 C6B C5B 120.6(4) . . ?
C6B C7 C8 125.0(4) . . ?
C6A C7 C8 125.0(4) . . ?
C6A C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
N1 C8 C7 122.1(4) . . ?
N1 C8 C9 120.7(5) . . ?
C7 C8 C9 117.2(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C20 108.6(4) . . ?
N1 C10 H10A 110.0 . . ?
C20 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C20 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C12A S11A C15A 94.2(4) . . ?
C13A C12A S11A 115.1(6) . . ?
C13A C12A H12A 122.4 . . ?
S11A C12A H12A 122.4 . . ?
C12A C13A C14A 110.5(7) . . ?
C12A C13A H13A 124.8 . . ?
C14A C13A H13A 124.8 . . ?
C15A C14A C13A 109.6(5) . . ?
C15A C14A H14A 125.2 . . ?
C13A C14A H14A 125.2 . . ?
C14A C15A C16 124.2(4) . . ?
C14A C15A S11A 110.6(4) . . ?
C16 C15A S11A 125.1(5) . . ?
C12B C11B C15B 94.2(4) . . ?
C12B C11B H11B 132.9 . . ?
C15B C11B H11B 132.9 . . ?
C13B C12B C11B 115.1(6) . . ?
C13B C12B H12B 122.4 . . ?
C11B C12B H12B 122.5 . . ?
C12B C13B S14B 110.5(7) . . ?
C12B C13B H13B 124.8 . . ?
S14B C13B H13B 124.8 . . ?
C15B S14B C13B 109.6(5) . . ?
S14B C15B C16 124.2(4) . . ?
S14B C15B C11B 110.6(4) . . ?
C16 C15B C11B 125.1(5) . . ?
O2 C16 C17 124.2(5) . . ?
O2 C16 C15A 113.3(4) . . ?
C17 C16 C15A 122.5(5) . . ?
O2 C16 C15B 113.3(4) . . ?
C17 C16 C15B 122.5(5) . . ?
C16 C17 C18 124.7(5) . . ?
C16 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
N2 C18 C17 123.1(4) . . ?
N2 C18 C19 120.7(6) . . ?
C17 C18 C19 116.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C10 109.9(4) . . ?
N2 C20 H20A 109.7 . . ?
C10 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C10 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?

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
O2 Ni1 O1 C6B 171.3(3) . . . . ?
N1 Ni1 O1 C6B -6.7(3) . . . . ?
O2 Ni1 O1 C6A 171.3(3) . . . . ?
N1 Ni1 O1 C6A -6.7(3) . . . . ?
O1 Ni1 O2 C16 -178.5(3) . . . . ?
N2 Ni1 O2 C16 0.6(3) . . . . ?
O1 Ni1 N1 C8 7.1(4) . . . . ?
N2 Ni1 N1 C8 -171.9(4) . . . . ?
O1 Ni1 N1 C10 -166.9(3) . . . . ?
N2 Ni1 N1 C10 14.1(3) . . . . ?
O2 Ni1 N2 C18 0.3(4) . . . . ?
N1 Ni1 N2 C18 178.3(4) . . . . ?
O2 Ni1 N2 C20 -173.6(3) . . . . ?
N1 Ni1 N2 C20 4.4(3) . . . . ?
C5A S1A C2A C3A -0.2(10) . . . . ?
S1A C2A C3A C4A 5.1(14) . . . . ?
C2A C3A C4A C5A -7.9(12) . . . . ?
C3A C4A C5A C6A -175.2(7) . . . . ?
C3A C4A C5A S1A 7.3(7) . . . . ?
C2A S1A C5A C6A 178.7(5) . . . . ?
C2A S1A C5A C4A -3.5(5) . . . . ?
Ni1 O1 C6A C7 1.7(5) . . . . ?
Ni1 O1 C6A C5A -177.5(2) . . . . ?
C4A C5A C6A O1 -178.7(4) . . . . ?
S1A C5A C6A O1 -1.6(5) . . . . ?
C4A C5A C6A C7 2.2(7) . . . . ?
S1A C5A C6A C7 179.3(3) . . . . ?
C5B C1B C2B C3B 6(2) . . . . ?
C1B C2B C3B S4B -4(3) . . . . ?
C3B S4B C5B C6B 179.8(9) . . . . ?
C3B S4B C5B C1B 2.3(8) . . . . ?
C2B C1B C5B C6B 176.9(11) . . . . ?
C2B C1B C5B S4B -5.3(11) . . . . ?
Ni1 O1 C6B C7 1.7(5) . . . . ?
Ni1 O1 C6B C5B -177.5(2) . . . . ?
S4B C5B C6B O1 -178.7(4) . . . . ?
C1B C5B C6B O1 -1.6(5) . . . . ?
S4B C5B C6B C7 2.2(7) . . . . ?
C1B C5B C6B C7 179.3(3) . . . . ?
O1 C6B C7 C8 5.9(7) . . . . ?
C5B C6B C7 C8 -175.0(4) . . . . ?
O1 C6A C7 C8 5.9(7) . . . . ?
C5A C6A C7 C8 -175.0(4) . . . . ?
C10 N1 C8 C7 171.1(4) . . . . ?
Ni1 N1 C8 C7 -2.5(6) . . . . ?
C10 N1 C8 C9 -8.9(6) . . . . ?
Ni1 N1 C8 C9 177.5(3) . . . . ?
C6B C7 C8 N1 -5.3(7) . . . . ?
C6A C7 C8 N1 -5.3(7) . . . . ?
C6B C7 C8 C9 174.6(4) . . . . ?
C6A C7 C8 C9 174.6(4) . . . . ?
C8 N1 C10 C20 156.8(4) . . . . ?
Ni1 N1 C10 C20 -28.8(5) . . . . ?
C15A S11A C12A C13A -0.1(7) . . . . ?
S11A C12A C13A C14A -0.5(9) . . . . ?
C12A C13A C14A C15A 0.8(8) . . . . ?
C13A C14A C15A C16 -178.6(5) . . . . ?
C13A C14A C15A S11A -0.9(5) . . . . ?
C12A S11A C15A C14A 0.6(5) . . . . ?
C12A S11A C15A C16 178.2(5) . . . . ?
C15B C11B C12B C13B -0.1(7) . . . . ?
C11B C12B C13B S14B -0.5(9) . . . . ?
C12B C13B S14B C15B 0.8(8) . . . . ?
C13B S14B C15B C16 -178.6(5) . . . . ?
C13B S14B C15B C11B -0.9(5) . . . . ?
C12B C11B C15B S14B 0.6(5) . . . . ?
C12B C11B C15B C16 178.2(5) . . . . ?
Ni1 O2 C16 C17 -2.1(6) . . . . ?
Ni1 O2 C16 C15A 177.8(3) . . . . ?
Ni1 O2 C16 C15B 177.8(3) . . . . ?
C14A C15A C16 O2 10.1(6) . . . . ?
S11A C15A C16 O2 -167.2(3) . . . . ?
C14A C15A C16 C17 -170.0(4) . . . . ?
S11A C15A C16 C17 12.7(7) . . . . ?
S14B C15B C16 O2 10.1(6) . . . . ?
C11B C15B C16 O2 -167.2(3) . . . . ?
S14B C15B C16 C17 -170.0(4) . . . . ?
C11B C15B C16 C17 12.7(7) . . . . ?
O2 C16 C17 C18 2.8(7) . . . . ?
C15A C16 C17 C18 -177.0(4) . . . . ?
C15B C16 C17 C18 -177.0(4) . . . . ?
C20 N2 C18 C17 173.7(4) . . . . ?
Ni1 N2 C18 C17 0.3(7) . . . . ?
C20 N2 C18 C19 -4.3(6) . . . . ?
Ni1 N2 C18 C19 -177.8(4) . . . . ?
C16 C17 C18 N2 -1.9(8) . . . . ?
C16 C17 C18 C19 176.3(5) . . . . ?
C18 N2 C20 C10 164.2(4) . . . . ?
Ni1 N2 C20 C10 -21.5(5) . . . . ?
N1 C10 C20 N2 31.5(5) . . . . ?
####################################################################### 
# 
# 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_G186
_database_code_depnum_ccdc_archive 'CCDC 1852011'
_audit_update_record             
;
2018-06-27 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                            CHEMICAL_INFORMATION                            #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 Cu N2 O2 S2'
_chemical_formula_sum            'C18 H18 Cu N2 O2 S2'
_chemical_formula_weight         422.00
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                           UNIT CELL INFORMATION                            #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_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                   10.974(6)
_cell_length_b                   8.129(3)
_cell_length_c                   20.893(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.866(15)
_cell_angle_gamma                90
_cell_volume                     1836.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    3364
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      23.79
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       board
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             868
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.958

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.1449
_diffrn_reflns_av_uneti/neti     0.1682
_diffrn_reflns_number            9473
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.135
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.955
_reflns_number_total             4036
_reflns_number_gt                1897
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

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

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+2.9216P] 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         4036
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.1103
_refine_ls_wR_factor_ref         0.2798
_refine_ls_wR_factor_gt          0.2398
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.105

#...............................................................................
# .RES SHELXL file: renum.res
# .HKL SHELXL file: renum.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#              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 0.0033 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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_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 0.49008(10) 0.30646(13) 0.46570(5) 0.0502(4) Uani 1 1 d . . . . .
O1 O 0.3820(5) 0.4163(7) 0.3980(3) 0.0508(15) Uani 1 1 d . . . . .
O2 O 0.6057(5) 0.3018(8) 0.4066(3) 0.0635(18) Uani 1 1 d . . . . .
N1 N 0.3699(8) 0.3054(10) 0.5245(3) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.5960(8) 0.1899(10) 0.5325(4) 0.069(2) Uani 1 1 d . . . . .
S1A S 0.2704(3) 0.5861(5) 0.28183(18) 0.0780(16) Uani 0.713(12) 1 d . . P A 1
C2A C 0.1403(17) 0.663(3) 0.2374(13) 0.098(5) Uani 0.713(12) 1 d . . P A 1
H2A H 0.137078 0.711523 0.196790 0.117 Uiso 0.713(12) 1 calc R U P A 1
C3A C 0.0447(18) 0.648(2) 0.2664(12) 0.098(5) Uani 0.713(12) 1 d . . P A 1
H3A H -0.035136 0.676249 0.246819 0.117 Uiso 0.713(12) 1 calc R U P A 1
C4A C 0.0698(6) 0.5934(13) 0.3223(6) 0.123(4) Uani 0.713(12) 1 d . . P A 1
H4A H 0.012538 0.591358 0.350332 0.147 Uiso 0.713(12) 1 calc R U P A 1
C5A C 0.2000(8) 0.5300(12) 0.3415(5) 0.064(3) Uani 0.713(12) 1 d . . P A 1
C6A C 0.2658(7) 0.4524(10) 0.3988(4) 0.045(2) Uani 0.713(12) 1 d . . P A 1
C1B C 0.2704(3) 0.5861(5) 0.28183(18) 0.0780(16) Uani 0.287(12) 1 d . . P A 2
H1B H 0.354417 0.565351 0.284322 0.094 Uiso 0.287(12) 1 calc R U P A 2
C2B C 0.212(4) 0.656(6) 0.233(3) 0.098(5) Uani 0.287(12) 1 d . . P A 2
H2B H 0.247652 0.691391 0.198353 0.117 Uiso 0.287(12) 1 calc R U P A 2
C3B C 0.091(4) 0.677(8) 0.236(4) 0.098(5) Uani 0.287(12) 1 d . . P A 2
H3B H 0.029877 0.720425 0.203799 0.117 Uiso 0.287(12) 1 calc R U P A 2
S4B S 0.0698(6) 0.5934(13) 0.3223(6) 0.123(4) Uani 0.287(12) 1 d . . P A 2
C5B C 0.2000(8) 0.5300(12) 0.3415(5) 0.064(3) Uani 0.287(12) 1 d . . P A 2
C6B C 0.2658(7) 0.4524(10) 0.3988(4) 0.045(2) Uani 0.287(12) 1 d . . P A 2
C7 C 0.2062(9) 0.4199(12) 0.4503(5) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.122559 0.446458 0.444056 0.073 Uiso 1 1 calc R U . A 1
C8 C 0.2545(10) 0.3530(11) 0.5101(5) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.1713(12) 0.3383(16) 0.5600(7) 0.106(5) Uani 1 1 d . . . . .
H9A H 0.138932 0.228501 0.559508 0.158 Uiso 1 1 calc R U . . .
H9B H 0.104246 0.415074 0.550151 0.158 Uiso 1 1 calc R U . . .
H9C H 0.217675 0.361958 0.602283 0.158 Uiso 1 1 calc R U . . .
C10 C 0.4268(13) 0.2535(15) 0.5883(6) 0.086(4) Uani 1 1 d . . . . .
H10A H 0.365706 0.197301 0.608885 0.104 Uiso 1 1 calc R U . . .
H10B H 0.454378 0.349742 0.614248 0.104 Uiso 1 1 calc R U . . .
S11A S 0.9057(4) 0.1323(7) 0.3541(4) 0.154(3) Uani 0.798(16) 1 d . . P B 1
C12A C 0.9147(19) 0.205(3) 0.2819(15) 0.204(12) Uani 0.798(16) 1 d . . P B 1
H12A H 0.975073 0.173027 0.258039 0.245 Uiso 0.798(16) 1 calc R U P B 1
C13A C 0.8270(16) 0.313(3) 0.2612(9) 0.155(9) Uani 0.798(16) 1 d . . P B 1
H13A H 0.822078 0.367485 0.221711 0.186 Uiso 0.798(16) 1 calc R U P B 1
C14A C 0.7381(8) 0.3400(13) 0.3047(5) 0.103(5) Uani 0.798(16) 1 d . . P B 1
H14A H 0.668827 0.407649 0.297228 0.124 Uiso 0.798(16) 1 calc R U P B 1
C15A C 0.7791(10) 0.2415(17) 0.3614(8) 0.091(4) Uani 0.798(16) 1 d . . P B 1
C11B C 0.9057(4) 0.1323(7) 0.3541(4) 0.154(3) Uani 0.202(16) 1 d . . P B 2
H11B H 0.953514 0.057585 0.381271 0.185 Uiso 0.202(16) 1 calc R U P B 2
C12B C 0.9147(19) 0.205(3) 0.2819(15) 0.204(12) Uani 0.202(16) 1 d . . P B 2
H12B H 0.975073 0.173027 0.258039 0.245 Uiso 0.202(16) 1 calc R U P B 2
C13B C 0.8270(16) 0.313(3) 0.2612(9) 0.155(9) Uani 0.202(16) 1 d . . P B 2
H13B H 0.822078 0.367485 0.221711 0.186 Uiso 0.202(16) 1 calc R U P B 2
S14B S 0.7381(8) 0.3400(13) 0.3047(5) 0.103(5) Uani 0.202(16) 1 d . . P B 2
C15B C 0.7791(10) 0.2415(17) 0.3614(8) 0.091(4) Uani 0.202(16) 1 d . . P B 2
C16 C 0.7121(9) 0.2314(12) 0.4185(6) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.7617(11) 0.1554(14) 0.4750(8) 0.088(4) Uani 1 1 d . . . . .
H17 H 0.841777 0.115152 0.478016 0.106 Uiso 1 1 calc R U . . .
C18 C 0.7038(12) 0.1318(13) 0.5293(6) 0.076(3) Uani 1 1 d . . . . .
C19 C 0.7793(12) 0.0323(17) 0.5847(6) 0.120(5) Uani 1 1 d . . . . .
H19A H 0.827705 0.105891 0.614850 0.180 Uiso 1 1 calc R U . . .
H19B H 0.833122 -0.042016 0.567266 0.180 Uiso 1 1 calc R U . . .
H19C H 0.724200 -0.029133 0.606735 0.180 Uiso 1 1 calc R U . . .
C20 C 0.5351(12) 0.1408(15) 0.5874(5) 0.083(4) Uani 1 1 d . . . . .
H20A H 0.592877 0.149575 0.627971 0.100 Uiso 1 1 calc R U . . .
H20B H 0.507151 0.027624 0.582115 0.100 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                             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 O1 1.905(6) . ?
Cu1 N2 1.908(9) . ?
Cu1 O2 1.917(6) . ?
Cu1 N1 1.950(8) . ?
O1 C6B 1.311(9) . ?
O1 C6A 1.311(9) . ?
O2 C16 1.286(11) . ?
N1 C8 1.309(12) . ?
N1 C10 1.436(13) . ?
N2 C18 1.285(14) . ?
N2 C20 1.479(14) . ?
S1A C5A 1.640(11) . ?
S1A C2A 1.69(2) . ?
C2A C3A 1.30(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.23(2) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.508(11) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.433(12) . ?
C6A C7 1.377(12) . ?
C1B C2B 1.25(4) . ?
C1B C5B 1.640(11) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.35(6) . ?
C2B H2B 0.9300 . ?
C3B S4B 1.98(8) . ?
C3B H3B 0.9300 . ?
S4B C5B 1.508(11) . ?
C5B C6B 1.433(12) . ?
C6B C7 1.377(12) . ?
C7 C8 1.381(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.505(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C20 1.504(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
S11A C12A 1.64(3) . ?
S11A C15A 1.677(12) . ?
C12A C13A 1.32(3) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.460(16) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.437(17) . ?
C14A H14A 0.9300 . ?
C15A C16 1.506(18) . ?
C11B C12B 1.64(3) . ?
C11B C15B 1.677(12) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.32(3) . ?
C12B H12B 0.9300 . ?
C13B S14B 1.460(16) . ?
C13B H13B 0.9300 . ?
S14B C15B 1.437(17) . ?
C15B C16 1.506(18) . ?
C16 C17 1.360(16) . ?
C17 C18 1.405(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.533(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 178.2(3) . . ?
O1 Cu1 O2 85.9(3) . . ?
N2 Cu1 O2 94.2(4) . . ?
O1 Cu1 N1 93.8(3) . . ?
N2 Cu1 N1 86.0(4) . . ?
O2 Cu1 N1 178.2(3) . . ?
C6B O1 Cu1 125.4(5) . . ?
C6A O1 Cu1 125.4(5) . . ?
C16 O2 Cu1 124.3(7) . . ?
C8 N1 C10 123.4(9) . . ?
C8 N1 Cu1 125.9(7) . . ?
C10 N1 Cu1 110.7(7) . . ?
C18 N2 C20 118.9(11) . . ?
C18 N2 Cu1 126.6(9) . . ?
C20 N2 Cu1 113.7(7) . . ?
C5A S1A C2A 93.3(9) . . ?
C3A C2A S1A 112.5(19) . . ?
C3A C2A H2A 123.8 . . ?
S1A C2A H2A 123.8 . . ?
C4A C3A C2A 114.0(18) . . ?
C4A C3A H3A 123.0 . . ?
C2A C3A H3A 123.0 . . ?
C3A C4A C5A 115.0(13) . . ?
C3A C4A H4A 122.5 . . ?
C5A C4A H4A 122.5 . . ?
C6A C5A C4A 133.7(9) . . ?
C6A C5A S1A 121.5(7) . . ?
C4A C5A S1A 104.5(7) . . ?
O1 C6A C7 124.0(8) . . ?
O1 C6A C5A 116.1(8) . . ?
C7 C6A C5A 119.9(8) . . ?
C2B C1B C5B 120(3) . . ?
C2B C1B H1B 119.9 . . ?
C5B C1B H1B 119.9 . . ?
C1B C2B C3B 113(5) . . ?
C1B C2B H2B 123.3 . . ?
C3B C2B H2B 123.3 . . ?
C2B C3B S4B 105(4) . . ?
C2B C3B H3B 127.3 . . ?
S4B C3B H3B 127.3 . . ?
C5B S4B C3B 96.2(15) . . ?
C6B C5B S4B 133.7(9) . . ?
C6B C5B C1B 121.5(7) . . ?
S4B C5B C1B 104.5(7) . . ?
O1 C6B C7 124.0(8) . . ?
O1 C6B C5B 116.1(8) . . ?
C7 C6B C5B 119.9(8) . . ?
C6B C7 C8 128.4(9) . . ?
C6A C7 C8 128.4(9) . . ?
C6A C7 H7 115.8 . . ?
C8 C7 H7 115.8 . . ?
N1 C8 C7 122.0(9) . . ?
N1 C8 C9 119.7(10) . . ?
C7 C8 C9 118.3(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C20 112.7(10) . . ?
N1 C10 H10A 109.1 . . ?
C20 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C20 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12A S11A C15A 94.4(11) . . ?
C13A C12A S11A 112.6(14) . . ?
C13A C12A H12A 123.7 . . ?
S11A C12A H12A 123.7 . . ?
C12A C13A C14A 115(2) . . ?
C12A C13A H13A 122.4 . . ?
C14A C13A H13A 122.4 . . ?
C15A C14A C13A 106.4(13) . . ?
C15A C14A H14A 126.8 . . ?
C13A C14A H14A 126.8 . . ?
C14A C15A C16 123.9(10) . . ?
C14A C15A S11A 111.5(10) . . ?
C16 C15A S11A 124.6(13) . . ?
C12B C11B C15B 94.4(11) . . ?
C12B C11B H11B 132.8 . . ?
C15B C11B H11B 132.8 . . ?
C13B C12B C11B 112.6(14) . . ?
C13B C12B H12B 123.7 . . ?
C11B C12B H12B 123.7 . . ?
C12B C13B S14B 115(2) . . ?
C12B C13B H13B 122.5 . . ?
S14B C13B H13B 122.4 . . ?
C15B S14B C13B 106.4(13) . . ?
S14B C15B C16 123.9(10) . . ?
S14B C15B C11B 111.5(10) . . ?
C16 C15B C11B 124.6(13) . . ?
O2 C16 C17 125.8(11) . . ?
O2 C16 C15A 111.9(11) . . ?
C17 C16 C15A 122.4(11) . . ?
O2 C16 C15B 111.9(11) . . ?
C17 C16 C15B 122.4(11) . . ?
C16 C17 C18 126.4(11) . . ?
C16 C17 H17 116.8 . . ?
C18 C17 H17 116.8 . . ?
N2 C18 C17 122.5(11) . . ?
N2 C18 C19 122.5(13) . . ?
C17 C18 C19 114.9(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C10 108.0(9) . . ?
N2 C20 H20A 110.1 . . ?
C10 C20 H20A 110.1 . . ?
N2 C20 H20B 110.1 . . ?
C10 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?

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
C5A S1A C2A C3A 0.0(19) . . . . ?
S1A C2A C3A C4A 6(3) . . . . ?
C2A C3A C4A C5A -9(2) . . . . ?
C3A C4A C5A C6A -177.3(14) . . . . ?
C3A C4A C5A S1A 8.8(15) . . . . ?
C2A S1A C5A C6A -179.2(12) . . . . ?
C2A S1A C5A C4A -4.4(11) . . . . ?
Cu1 O1 C6A C7 2.1(11) . . . . ?
Cu1 O1 C6A C5A -177.7(6) . . . . ?
C4A C5A C6A O1 -178.9(9) . . . . ?
S1A C5A C6A O1 -5.8(11) . . . . ?
C4A C5A C6A C7 1.3(15) . . . . ?
S1A C5A C6A C7 174.4(7) . . . . ?
C5B C1B C2B C3B -1(6) . . . . ?
C1B C2B C3B S4B 4(6) . . . . ?
C3B S4B C5B C6B 178(2) . . . . ?
C3B S4B C5B C1B 4(2) . . . . ?
C2B C1B C5B C6B -179(3) . . . . ?
C2B C1B C5B S4B -4(3) . . . . ?
Cu1 O1 C6B C7 2.1(11) . . . . ?
Cu1 O1 C6B C5B -177.7(6) . . . . ?
S4B C5B C6B O1 -178.9(9) . . . . ?
C1B C5B C6B O1 -5.8(11) . . . . ?
S4B C5B C6B C7 1.3(15) . . . . ?
C1B C5B C6B C7 174.4(7) . . . . ?
O1 C6B C7 C8 3.1(15) . . . . ?
C5B C6B C7 C8 -177.1(10) . . . . ?
O1 C6A C7 C8 3.1(15) . . . . ?
C5A C6A C7 C8 -177.1(10) . . . . ?
C10 N1 C8 C7 172.4(9) . . . . ?
Cu1 N1 C8 C7 -3.7(14) . . . . ?
C10 N1 C8 C9 -6.3(15) . . . . ?
Cu1 N1 C8 C9 177.5(7) . . . . ?
C6B C7 C8 N1 -2.2(16) . . . . ?
C6A C7 C8 N1 -2.2(16) . . . . ?
C6B C7 C8 C9 176.6(10) . . . . ?
C6A C7 C8 C9 176.6(10) . . . . ?
C8 N1 C10 C20 155.5(10) . . . . ?
Cu1 N1 C10 C20 -27.9(11) . . . . ?
C15A S11A C12A C13A 1.0(18) . . . . ?
S11A C12A C13A C14A -3(2) . . . . ?
C12A C13A C14A C15A 3(2) . . . . ?
C13A C14A C15A C16 -179.0(10) . . . . ?
C13A C14A C15A S11A -2.1(12) . . . . ?
C12A S11A C15A C14A 0.8(11) . . . . ?
C12A S11A C15A C16 177.6(11) . . . . ?
C15B C11B C12B C13B 1.0(18) . . . . ?
C11B C12B C13B S14B -3(2) . . . . ?
C12B C13B S14B C15B 3(2) . . . . ?
C13B S14B C15B C16 -179.0(10) . . . . ?
C13B S14B C15B C11B -2.1(12) . . . . ?
C12B C11B C15B S14B 0.8(11) . . . . ?
C12B C11B C15B C16 177.6(11) . . . . ?
Cu1 O2 C16 C17 -2.7(14) . . . . ?
Cu1 O2 C16 C15A 177.2(6) . . . . ?
Cu1 O2 C16 C15B 177.2(6) . . . . ?
C14A C15A C16 O2 9.3(14) . . . . ?
S11A C15A C16 O2 -167.2(8) . . . . ?
C14A C15A C16 C17 -170.8(10) . . . . ?
S11A C15A C16 C17 12.7(15) . . . . ?
S14B C15B C16 O2 9.3(14) . . . . ?
C11B C15B C16 O2 -167.2(8) . . . . ?
S14B C15B C16 C17 -170.8(10) . . . . ?
C11B C15B C16 C17 12.7(15) . . . . ?
O2 C16 C17 C18 3.7(18) . . . . ?
C15A C16 C17 C18 -176.2(10) . . . . ?
C15B C16 C17 C18 -176.2(10) . . . . ?
C20 N2 C18 C17 171.9(10) . . . . ?
Cu1 N2 C18 C17 3.4(15) . . . . ?
C20 N2 C18 C19 -8.4(15) . . . . ?
Cu1 N2 C18 C19 -177.0(8) . . . . ?
C16 C17 C18 N2 -4.0(18) . . . . ?
C16 C17 C18 C19 176.3(11) . . . . ?
C18 N2 C20 C10 167.0(9) . . . . ?
Cu1 N2 C20 C10 -23.0(10) . . . . ?
N1 C10 C20 N2 32.8(12) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2 (G186)                                      #
#----------------------------------------------------------------------------#



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

