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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1953301'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2019-11-02 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 Cu N4 O4 Pb S2'
_chemical_formula_weight         759.37

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'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 '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                   9.3667(7)
_cell_length_b                   9.5064(7)
_cell_length_c                   15.1076(11)
_cell_angle_alpha                84.047(2)
_cell_angle_beta                 75.365(2)
_cell_angle_gamma                79.476(2)
_cell_volume                     1277.35(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.47

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   0.695
_exptl_transmission_factor_max   0.875
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    7.613
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38018
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5206
_reflns_number_gt                4885
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+1.9465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5206
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Pb1 Pb 0.69049(2) 0.35006(2) 0.13299(2) 0.03378(6) Uani 1 1 d . . . . .
Cu1 Cu 0.52480(5) 0.64990(5) 0.26091(3) 0.02955(11) Uani 1 1 d . . . . .
S1 S 0.80804(18) 0.99931(17) 0.05949(11) 0.0655(4) Uani 1 1 d . . . . .
S2 S 0.5493(2) 0.18635(13) 0.28261(10) 0.0640(4) Uani 1 1 d . . . . .
O1 O 0.7148(3) 0.5113(3) 0.2363(2) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.4889(3) 0.5414(3) 0.1625(2) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.9257(4) 0.2812(3) 0.2033(3) 0.0507(8) Uani 1 1 d . . . . .
O4 O 0.4559(4) 0.3226(3) 0.0770(2) 0.0464(8) Uani 1 1 d . . . . .
N1 N 0.5632(4) 0.7048(4) 0.3774(2) 0.0290(7) Uani 1 1 d . . . . .
H1 H 0.557(4) 0.638(4) 0.413(3) 0.020(10) Uiso 1 1 d . . . . .
N2 N 0.3078(4) 0.7489(4) 0.2846(3) 0.0353(8) Uani 1 1 d . . . . .
H2 H 0.256(6) 0.702(6) 0.306(4) 0.052(18) Uiso 1 1 d . . . . .
N3 N 0.6102(5) 0.8395(4) 0.1790(3) 0.0528(11) Uani 1 1 d . . . . .
N4 N 0.4392(5) 0.4081(5) 0.4036(3) 0.0606(12) Uani 1 1 d . . . . .
C1 C 1.0091(8) 0.1404(6) 0.2043(5) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.989968 0.087396 0.158955 0.122 Uiso 1 1 calc R U . . .
H1B H 1.113806 0.145612 0.190905 0.122 Uiso 1 1 calc R U . . .
H1C H 0.979643 0.092982 0.263765 0.122 Uiso 1 1 calc R U . . .
C2 C 0.9402(5) 0.3727(5) 0.2650(3) 0.0383(9) Uani 1 1 d . . . . .
C3 C 1.0593(5) 0.3527(6) 0.3056(3) 0.0468(11) Uani 1 1 d . . . . .
H3 H 1.134679 0.273983 0.292563 0.056 Uiso 1 1 calc R U . . .
C4 C 1.0663(5) 0.4495(6) 0.3653(3) 0.0513(12) Uani 1 1 d . . . . .
H4 H 1.146377 0.436953 0.392787 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9542(5) 0.5646(6) 0.3839(3) 0.0437(11) Uani 1 1 d . . . . .
H5 H 0.958142 0.628587 0.425405 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8338(5) 0.5886(5) 0.3421(3) 0.0336(9) Uani 1 1 d . . . . .
C7 C 0.8263(4) 0.4921(4) 0.2808(3) 0.0307(8) Uani 1 1 d . . . . .
C8 C 0.7230(5) 0.7215(5) 0.3620(3) 0.0370(9) Uani 1 1 d . . . . .
H8A H 0.745456 0.791711 0.311292 0.044 Uiso 1 1 calc R U . . .
H8B H 0.735739 0.759806 0.416119 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4730(5) 0.8362(4) 0.4203(3) 0.0341(9) Uani 1 1 d . . . . .
H9A H 0.506742 0.918535 0.382774 0.041 Uiso 1 1 calc R U . . .
H9B H 0.494219 0.839067 0.479621 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3046(5) 0.8527(4) 0.4339(3) 0.0366(9) Uani 1 1 d . . . . .
C11 C 0.2380(6) 0.9922(5) 0.4831(4) 0.0549(13) Uani 1 1 d . . . . .
H11A H 0.131057 1.007411 0.493248 0.082 Uiso 1 1 calc R U . . .
H11B H 0.264826 0.984911 0.540824 0.082 Uiso 1 1 calc R U . . .
H11C H 0.276490 1.071336 0.445778 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2389(6) 0.7281(5) 0.4923(3) 0.0481(11) Uani 1 1 d . . . . .
H12A H 0.132695 0.743538 0.498879 0.072 Uiso 1 1 calc R U . . .
H12B H 0.282920 0.640256 0.463054 0.072 Uiso 1 1 calc R U . . .
H12C H 0.259956 0.722296 0.551694 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2639(6) 0.8749(5) 0.3416(3) 0.0433(10) Uani 1 1 d . . . . .
H13A H 0.156509 0.904153 0.352140 0.052 Uiso 1 1 calc R U . . .
H13B H 0.310418 0.953256 0.306903 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2662(6) 0.7917(5) 0.1965(3) 0.0450(11) Uani 1 1 d . . . . .
H14A H 0.342660 0.840743 0.156427 0.054 Uiso 1 1 calc R U . . .
H14B H 0.173074 0.858867 0.207447 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2480(5) 0.6676(5) 0.1493(3) 0.0367(9) Uani 1 1 d . . . . .
C16 C 0.1166(5) 0.6707(6) 0.1219(3) 0.0451(11) Uani 1 1 d . . . . .
H16 H 0.041166 0.749937 0.132459 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0979(5) 0.5565(6) 0.0792(3) 0.0467(11) Uani 1 1 d . . . . .
H17 H 0.009386 0.558797 0.061388 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2090(6) 0.4389(5) 0.0626(3) 0.0439(11) Uani 1 1 d . . . . .
H18 H 0.196334 0.362767 0.032884 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3391(5) 0.4347(4) 0.0903(3) 0.0340(9) Uani 1 1 d . . . . .
C20 C 0.3617(5) 0.5486(4) 0.1355(3) 0.0321(8) Uani 1 1 d . . . . .
C21 C 0.4397(8) 0.1988(6) 0.0388(5) 0.0748(19) Uani 1 1 d . . . . .
H21A H 0.529890 0.130051 0.033604 0.112 Uiso 1 1 calc R U . . .
H21B H 0.357515 0.158010 0.077681 0.112 Uiso 1 1 calc R U . . .
H21C H 0.420816 0.224000 -0.020862 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6925(5) 0.9055(5) 0.1304(3) 0.0400(10) Uani 1 1 d . . . . .
C23 C 0.4841(6) 0.3181(5) 0.3528(3) 0.0447(11) 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
Pb1 O2 2.358(3) . ?
Pb1 O1 2.375(3) . ?
Pb1 O4 2.609(3) . ?
Pb1 O3 2.631(3) . ?
Pb1 S2 2.7913(13) . ?
Cu1 O1 1.988(3) . ?
Cu1 N1 2.020(3) . ?
Cu1 O2 2.021(3) . ?
Cu1 N2 2.037(4) . ?
Cu1 N3 2.232(4) . ?
S1 C22 1.638(5) . ?
S2 C23 1.654(5) . ?
O1 C7 1.355(5) . ?
O2 C20 1.342(5) . ?
O3 C2 1.385(6) . ?
O3 C1 1.422(6) . ?
O4 C19 1.371(5) . ?
O4 C21 1.412(6) . ?
N1 C9 1.483(5) . ?
N1 C8 1.491(5) . ?
N1 H1 0.79(4) . ?
N2 C14 1.476(6) . ?
N2 C13 1.483(5) . ?
N2 H2 0.72(6) . ?
N3 C22 1.150(6) . ?
N4 C23 1.158(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.378(6) . ?
C2 C7 1.403(6) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 C8 1.485(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.521(6) . ?
C10 C12 1.529(6) . ?
C10 C11 1.539(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.497(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.389(6) . ?
C15 C20 1.398(6) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O2 Pb1 O1 66.33(9) . . ?
O2 Pb1 O4 64.58(9) . . ?
O1 Pb1 O4 129.47(10) . . ?
O2 Pb1 O3 130.21(9) . . ?
O1 Pb1 O3 63.99(9) . . ?
O4 Pb1 O3 159.85(10) . . ?
O2 Pb1 S2 90.87(8) . . ?
O1 Pb1 S2 88.95(8) . . ?
O4 Pb1 S2 80.60(9) . . ?
O3 Pb1 S2 85.18(9) . . ?
O1 Cu1 N1 91.73(13) . . ?
O1 Cu1 O2 80.47(11) . . ?
N1 Cu1 O2 164.28(13) . . ?
O1 Cu1 N2 166.00(14) . . ?
N1 Cu1 N2 95.90(14) . . ?
O2 Cu1 N2 89.24(13) . . ?
O1 Cu1 N3 98.15(15) . . ?
N1 Cu1 N3 93.18(15) . . ?
O2 Cu1 N3 101.38(14) . . ?
N2 Cu1 N3 93.14(17) . . ?
C23 S2 Pb1 96.80(16) . . ?
C7 O1 Cu1 128.0(2) . . ?
C7 O1 Pb1 124.4(2) . . ?
Cu1 O1 Pb1 106.52(11) . . ?
C20 O2 Cu1 128.1(2) . . ?
C20 O2 Pb1 123.8(2) . . ?
Cu1 O2 Pb1 106.07(11) . . ?
C2 O3 C1 117.1(4) . . ?
C2 O3 Pb1 116.8(2) . . ?
C1 O3 Pb1 123.2(3) . . ?
C19 O4 C21 118.9(4) . . ?
C19 O4 Pb1 116.6(2) . . ?
C21 O4 Pb1 124.4(3) . . ?
C9 N1 C8 106.4(3) . . ?
C9 N1 Cu1 118.6(3) . . ?
C8 N1 Cu1 109.9(3) . . ?
C9 N1 H1 110(3) . . ?
C8 N1 H1 103(3) . . ?
Cu1 N1 H1 108(3) . . ?
C14 N2 C13 108.3(3) . . ?
C14 N2 Cu1 109.7(3) . . ?
C13 N2 Cu1 117.7(3) . . ?
C14 N2 H2 102(5) . . ?
C13 N2 H2 105(5) . . ?
Cu1 N2 H2 113(5) . . ?
C22 N3 Cu1 158.9(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 123.4(4) . . ?
C3 C2 C7 121.9(4) . . ?
O3 C2 C7 114.7(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C8 122.8(4) . . ?
C5 C6 C8 117.8(4) . . ?
O1 C7 C6 122.2(4) . . ?
O1 C7 C2 120.1(4) . . ?
C6 C7 C2 117.7(4) . . ?
C6 C8 N1 115.6(3) . . ?
C6 C8 H8A 108.4 . . ?
N1 C8 H8A 108.4 . . ?
C6 C8 H8B 108.4 . . ?
N1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
N1 C9 C10 116.7(3) . . ?
N1 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C13 110.1(4) . . ?
C9 C10 C12 112.7(4) . . ?
C13 C10 C12 111.8(4) . . ?
C9 C10 C11 106.4(4) . . ?
C13 C10 C11 106.4(4) . . ?
C12 C10 C11 109.1(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 115.8(4) . . ?
N2 C13 H13A 108.3 . . ?
C10 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C15 113.1(4) . . ?
N2 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 120.9(4) . . ?
C16 C15 C14 119.4(4) . . ?
C20 C15 C14 119.6(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O4 C19 C18 123.9(4) . . ?
O4 C19 C20 114.6(4) . . ?
C18 C19 C20 121.5(4) . . ?
O2 C20 C15 122.3(4) . . ?
O2 C20 C19 120.4(4) . . ?
C15 C20 C19 117.3(4) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 S1 178.8(4) . . ?
N4 C23 S2 178.4(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
C1 O3 C2 C3 20.4(7) . . . . ?
Pb1 O3 C2 C3 -178.3(4) . . . . ?
C1 O3 C2 C7 -162.0(5) . . . . ?
Pb1 O3 C2 C7 -0.6(5) . . . . ?
O3 C2 C3 C4 179.2(4) . . . . ?
C7 C2 C3 C4 1.8(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C6 C8 -176.0(4) . . . . ?
Cu1 O1 C7 C6 -12.0(5) . . . . ?
Pb1 O1 C7 C6 -178.7(3) . . . . ?
Cu1 O1 C7 C2 168.7(3) . . . . ?
Pb1 O1 C7 C2 2.0(5) . . . . ?
C5 C6 C7 O1 -178.2(4) . . . . ?
C8 C6 C7 O1 -1.5(6) . . . . ?
C5 C6 C7 C2 1.1(6) . . . . ?
C8 C6 C7 C2 177.7(4) . . . . ?
C3 C2 C7 O1 176.9(4) . . . . ?
O3 C2 C7 O1 -0.8(6) . . . . ?
C3 C2 C7 C6 -2.4(6) . . . . ?
O3 C2 C7 C6 179.9(4) . . . . ?
C7 C6 C8 N1 44.9(6) . . . . ?
C5 C6 C8 N1 -138.4(4) . . . . ?
C9 N1 C8 C6 164.8(4) . . . . ?
Cu1 N1 C8 C6 -65.5(4) . . . . ?
C8 N1 C9 C10 173.8(4) . . . . ?
Cu1 N1 C9 C10 49.3(4) . . . . ?
N1 C9 C10 C13 -67.7(5) . . . . ?
N1 C9 C10 C12 57.9(5) . . . . ?
N1 C9 C10 C11 177.4(4) . . . . ?
C14 N2 C13 C10 -177.4(4) . . . . ?
Cu1 N2 C13 C10 -52.2(5) . . . . ?
C9 C10 C13 N2 69.4(5) . . . . ?
C12 C10 C13 N2 -56.7(5) . . . . ?
C11 C10 C13 N2 -175.7(4) . . . . ?
C13 N2 C14 C15 -157.4(4) . . . . ?
Cu1 N2 C14 C15 72.9(4) . . . . ?
N2 C14 C15 C16 126.9(5) . . . . ?
N2 C14 C15 C20 -51.4(6) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C14 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C21 O4 C19 C18 -4.9(7) . . . . ?
Pb1 O4 C19 C18 178.2(3) . . . . ?
C21 O4 C19 C20 175.1(5) . . . . ?
Pb1 O4 C19 C20 -1.8(4) . . . . ?
C17 C18 C19 O4 180.0(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
Cu1 O2 C20 C15 22.8(5) . . . . ?
Pb1 O2 C20 C15 -176.0(3) . . . . ?
Cu1 O2 C20 C19 -158.0(3) . . . . ?
Pb1 O2 C20 C19 3.1(5) . . . . ?
C16 C15 C20 O2 -178.9(4) . . . . ?
C14 C15 C20 O2 -0.6(6) . . . . ?
C16 C15 C20 C19 2.0(6) . . . . ?
C14 C15 C20 C19 -179.8(4) . . . . ?
O4 C19 C20 O2 -0.6(5) . . . . ?
C18 C19 C20 O2 179.4(4) . . . . ?
O4 C19 C20 C15 178.6(4) . . . . ?
C18 C19 C20 C15 -1.4(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
N1 H1 N4 0.79(4) 2.65(4) 3.193(6) 127(4) .
N1 H1 N4 0.79(4) 2.77(5) 3.367(5) 134(4) 2_666


_refine_diff_density_max         1.904
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.098

