# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_20170801-hfp-hzg-07285
_database_code_depnum_ccdc_archive 'CCDC 2218318'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-03-31 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            'C19 H27 Cl2 Cu2 N4 O5 S'
_chemical_formula_weight         621.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   6.8033(6)
_cell_length_b                   22.7687(12)
_cell_length_c                   8.1373(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.401(9)
_cell_angle_gamma                90
_cell_volume                     1196.04(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1588
_cell_measurement_theta_min      3.8280
_cell_measurement_theta_max      22.1580

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.128
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7641
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             4494
_reflns_number_gt                3108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.832
_reflns_Friedel_fraction_full    0.859

_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    ?
_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)+(0.0327P)²] 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_abs_structure_details 
;
 Flack x determined using 977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     310
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.4835(2) 0.63448(5) 0.74330(17) 0.0412(4) Uani 1 1 d D . . . .
Cu2 Cu 1.5390(2) 0.36486(6) 1.1306(2) 0.0560(5) Uani 1 1 d . . . . .
Cl1 Cl 1.7775(5) 0.30617(14) 1.0854(5) 0.0690(10) Uani 1 1 d . . . . .
Cl2 Cl 1.2976(5) 0.39874(12) 0.8896(4) 0.0582(9) Uani 1 1 d . . . . .
S1 S 1.5872(4) 0.40320(12) 1.3933(4) 0.0419(7) Uani 1 1 d . . . . .
O1 O 1.3501(10) 0.2038(3) 1.2598(9) 0.0407(19) Uani 1 1 d . . . . .
O2 O 0.7218(11) 0.5930(3) 0.9135(10) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.2546(11) 0.6551(3) 0.5499(10) 0.045(2) Uani 1 1 d . . . . .
O4 O -0.0229(11) 0.7154(3) 0.3216(9) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.3565(13) 0.6782(4) 0.9458(12) 0.063(2) Uani 1 1 d D . . . .
H5 H 0.343(12) 0.7160(7) 0.948(10) 0.094 Uiso 1 1 d D U . . .
N1 N 1.5555(12) 0.2544(3) 1.4986(11) 0.039(2) Uani 1 1 d . . . . .
H1 H 1.654739 0.229385 1.532396 0.047 Uiso 1 1 calc R U . . .
N2 N 1.2623(12) 0.2932(3) 1.3424(10) 0.038(2) Uani 1 1 d . . . . .
H2 H 1.153351 0.298871 1.254974 0.046 Uiso 1 1 calc R U . . .
N3 N 0.4884(14) 0.5213(4) 0.8703(13) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.452490 0.486318 0.888967 0.071 Uiso 1 1 calc R U . . .
N4 N 0.3528(14) 0.5604(3) 0.7583(11) 0.042(2) Uani 1 1 d . . . . .
C1 C 1.3891(15) 0.2466(4) 1.3595(14) 0.035(3) Uani 1 1 d . . . . .
C2 C 1.5515(15) 0.3089(4) 1.5856(13) 0.036(3) Uani 1 1 d . . . . .
H2A H 1.567503 0.302036 1.708006 0.043 Uiso 1 1 calc R U . . .
C3 C 1.3313(15) 0.3325(4) 1.4888(13) 0.033(2) Uani 1 1 d . . . . .
H3A H 1.242261 0.328458 1.562202 0.040 Uiso 1 1 calc R U . . .
C4 C 1.7138(16) 0.3530(5) 1.5674(16) 0.055(4) Uani 1 1 d . . . . .
H4A H 1.825470 0.332586 1.541334 0.065 Uiso 1 1 calc R U . . .
H4B H 1.771677 0.374556 1.674754 0.065 Uiso 1 1 calc R U . . .
C5 C 1.3467(16) 0.3977(4) 1.4424(13) 0.035(3) Uani 1 1 d . . . . .
H5A H 1.361316 0.420922 1.546906 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1610(17) 0.4216(4) 1.2989(14) 0.046(3) Uani 1 1 d . . . . .
H6A H 1.140300 0.398123 1.195350 0.055 Uiso 1 1 calc R U . . .
H6B H 1.037982 0.417838 1.334120 0.055 Uiso 1 1 calc R U . . .
C7 C 1.1870(18) 0.4840(5) 1.2578(16) 0.061(4) Uani 1 1 d . U . . .
H7AA H 1.327119 0.489902 1.255145 0.073 Uiso 0.534(15) 1 calc R U P A 1
H7AB H 1.167984 0.508571 1.348948 0.073 Uiso 0.534(15) 1 calc R U P A 1
H7BC H 1.261436 0.485426 1.173987 0.073 Uiso 0.466(15) 1 calc R U P A 2
H7BD H 1.272099 0.503298 1.362261 0.073 Uiso 0.466(15) 1 calc R U P A 2
C10 C 0.6776(19) 0.5423(5) 0.9457(16) 0.061(4) Uani 1 1 d . . . . .
C11 C 0.1594(18) 0.5461(4) 0.6922(14) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.116848 0.509830 0.721430 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0086(15) 0.5830(4) 0.5771(13) 0.034(2) Uani 1 1 d . . . . .
C13 C -0.2025(17) 0.5651(5) 0.5243(14) 0.046(3) Uani 1 1 d . . . . .
H13 H -0.240161 0.530997 0.569588 0.055 Uiso 1 1 calc R U . . .
C14 C -0.3502(19) 0.5978(5) 0.4074(15) 0.052(3) Uani 1 1 d . . . . .
H14 H -0.488052 0.586005 0.373445 0.063 Uiso 1 1 calc R U . . .
C15 C -0.2941(16) 0.6487(5) 0.3394(14) 0.046(3) Uani 1 1 d . . . . .
H15 H -0.395871 0.670943 0.261024 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0935(16) 0.6665(4) 0.3852(13) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.0658(13) 0.6342(4) 0.5105(11) 0.033(2) Uani 1 1 d . . . . .
C18 C -0.1562(17) 0.7434(5) 0.1706(15) 0.053(3) Uani 1 1 d . . . . .
H18A H -0.209089 0.714698 0.081047 0.079 Uiso 1 1 calc R U . . .
H18B H -0.079870 0.772705 0.131349 0.079 Uiso 1 1 calc R U . . .
H18C H -0.269433 0.761638 0.197683 0.079 Uiso 1 1 calc R U . . .
C19 C 0.198(2) 0.6571(6) 1.0048(19) 0.083(5) Uani 1 1 d D . . . .
H19A H 0.116467 0.629178 0.923127 0.124 Uiso 1 1 calc R U . . .
H19B H 0.112412 0.689119 1.016794 0.124 Uiso 1 1 calc R U . . .
H19C H 0.257785 0.638284 1.115011 0.124 Uiso 1 1 calc R U . . .
C8 C 1.025(4) 0.5043(10) 1.074(3) 0.052(5) Uani 0.534(15) 1 d . U P A 1
H8A H 1.063822 0.542315 1.039713 0.063 Uiso 0.534(15) 1 calc R U P A 1
H8B H 1.022535 0.475998 0.983939 0.063 Uiso 0.534(15) 1 calc R U P A 1
C9 C 0.808(4) 0.5078(10) 1.101(3) 0.046(5) Uani 0.534(15) 1 d . U P A 1
H9A H 0.750715 0.468934 1.103882 0.055 Uiso 0.534(15) 1 calc R U P A 1
H9B H 0.816781 0.528047 1.208359 0.055 Uiso 0.534(15) 1 calc R U P A 1
C8A C 0.975(4) 0.5204(11) 1.182(4) 0.052(5) Uani 0.466(15) 1 d . U P A 2
H8AA H 0.895919 0.518595 1.262319 0.063 Uiso 0.466(15) 1 calc R U P A 2
H8AB H 1.005775 0.561286 1.166839 0.063 Uiso 0.466(15) 1 calc R U P A 2
C9A C 0.856(4) 0.4951(11) 1.016(4) 0.046(5) Uani 0.466(15) 1 d . U P A 2
H9AA H 0.799391 0.457024 1.030923 0.055 Uiso 0.466(15) 1 calc R U P A 2
H9AB H 0.938804 0.491112 0.939405 0.055 Uiso 0.466(15) 1 calc R U P A 2


_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 O3 1.891(7) . ?
Cu1 N4 1.928(8) . ?
Cu1 O1 1.947(7) 2_757 ?
Cu1 O2 2.005(7) . ?
Cu1 O5 2.314(9) . ?
Cu2 Cl1 2.221(4) . ?
Cu2 S1 2.235(3) . ?
Cu2 Cl2 2.260(3) . ?
S1 C5 1.807(11) . ?
S1 C4 1.812(11) . ?
O1 C1 1.242(11) . ?
O2 C10 1.241(13) . ?
O3 C17 1.311(11) . ?
O4 C16 1.376(12) . ?
O4 C18 1.427(11) . ?
O5 C19 1.394(15) . ?
O5 H5 0.867(14) . ?
N1 C1 1.336(11) . ?
N1 C2 1.433(11) . ?
N1 H1 0.8600 . ?
N2 C1 1.347(12) . ?
N2 C3 1.444(11) . ?
N2 H2 0.8600 . ?
N3 C10 1.329(13) . ?
N3 N4 1.395(10) . ?
N3 H3 0.8600 . ?
N4 C11 1.296(13) . ?
C2 C4 1.534(14) . ?
C2 C3 1.552(13) . ?
C2 H2A 0.9800 . ?
C3 C5 1.543(12) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.525(13) . ?
C5 H5A 0.9800 . ?
C6 C7 1.483(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8A 1.61(3) . ?
C7 C8 1.62(2) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C10 C9 1.52(2) . ?
C10 C9A 1.59(3) . ?
C11 C12 1.424(13) . ?
C11 H11 0.9300 . ?
C12 C17 1.393(13) . ?
C12 C13 1.422(13) . ?
C13 C14 1.365(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.435(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 C9 1.56(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8A C9A 1.46(4) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 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
O3 Cu1 N4 89.7(3) . . ?
O3 Cu1 O1 96.7(3) . 2_757 ?
N4 Cu1 O1 172.4(4) . 2_757 ?
O3 Cu1 O2 165.0(3) . . ?
N4 Cu1 O2 80.4(3) . . ?
O1 Cu1 O2 92.5(3) 2_757 . ?
O3 Cu1 O5 95.2(3) . . ?
N4 Cu1 O5 92.8(4) . . ?
O1 Cu1 O5 90.6(3) 2_757 . ?
O2 Cu1 O5 96.5(3) . . ?
Cl1 Cu2 S1 119.94(13) . . ?
Cl1 Cu2 Cl2 115.50(14) . . ?
S1 Cu2 Cl2 122.95(13) . . ?
C5 S1 C4 91.3(5) . . ?
C5 S1 Cu2 108.3(3) . . ?
C4 S1 Cu2 113.1(4) . . ?
C1 O1 Cu1 129.7(6) . 2_747 ?
C10 O2 Cu1 112.7(7) . . ?
C17 O3 Cu1 126.8(6) . . ?
C16 O4 C18 118.9(8) . . ?
C19 O5 Cu1 126.7(8) . . ?
C19 O5 H5 103(3) . . ?
Cu1 O5 H5 121(3) . . ?
C1 N1 C2 113.0(8) . . ?
C1 N1 H1 123.5 . . ?
C2 N1 H1 123.5 . . ?
C1 N2 C3 111.8(7) . . ?
C1 N2 H2 124.1 . . ?
C3 N2 H2 124.1 . . ?
C10 N3 N4 114.6(9) . . ?
C10 N3 H3 122.7 . . ?
N4 N3 H3 122.7 . . ?
C11 N4 N3 119.1(9) . . ?
C11 N4 Cu1 128.4(7) . . ?
N3 N4 Cu1 112.1(6) . . ?
O1 C1 N1 127.4(9) . . ?
O1 C1 N2 123.6(9) . . ?
N1 C1 N2 109.0(8) . . ?
N1 C2 C4 113.1(9) . . ?
N1 C2 C3 102.4(7) . . ?
C4 C2 C3 109.5(8) . . ?
N1 C2 H2A 110.5 . . ?
C4 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
N2 C3 C5 115.0(8) . . ?
N2 C3 C2 102.4(8) . . ?
C5 C3 C2 109.1(9) . . ?
N2 C3 H3A 110.0 . . ?
C5 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C4 S1 108.0(7) . . ?
C2 C4 H4A 110.1 . . ?
S1 C4 H4A 110.1 . . ?
C2 C4 H4B 110.1 . . ?
S1 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 C3 115.3(8) . . ?
C6 C5 S1 113.3(8) . . ?
C3 C5 S1 104.9(7) . . ?
C6 C5 H5A 107.7 . . ?
C3 C5 H5A 107.7 . . ?
S1 C5 H5A 107.7 . . ?
C7 C6 C5 112.7(8) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8A 115.1(13) . . ?
C6 C7 C8 112.8(11) . . ?
C6 C7 H7AA 109.0 . . ?
C8 C7 H7AA 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
H7AA C7 H7AB 107.8 . . ?
C6 C7 H7BC 108.5 . . ?
C8A C7 H7BC 108.5 . . ?
C6 C7 H7BD 108.5 . . ?
C8A C7 H7BD 108.5 . . ?
H7BC C7 H7BD 107.5 . . ?
O2 C10 N3 120.1(10) . . ?
O2 C10 C9 122.8(13) . . ?
N3 C10 C9 115.1(13) . . ?
O2 C10 C9A 119.9(14) . . ?
N3 C10 C9A 116.1(13) . . ?
N4 C11 C12 123.4(9) . . ?
N4 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C17 C12 C13 120.1(10) . . ?
C17 C12 C11 121.2(9) . . ?
C13 C12 C11 118.6(9) . . ?
C14 C13 C12 120.4(11) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.9(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.3(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 O4 125.4(9) . . ?
C15 C16 C17 120.6(10) . . ?
O4 C16 C17 114.0(8) . . ?
O3 C17 C12 125.6(8) . . ?
O3 C17 C16 116.7(9) . . ?
C12 C17 C16 117.7(8) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C8 C7 106.2(18) . . ?
C9 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C8 103.6(18) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C9A C8A C7 109(2) . . ?
C9A C8A H8AA 109.9 . . ?
C7 C8A H8AA 109.9 . . ?
C9A C8A H8AB 109.9 . . ?
C7 C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C8A C9A C10 102(2) . . ?
C8A C9A H9AA 111.4 . . ?
C10 C9A H9AA 111.4 . . ?
C8A C9A H9AB 111.4 . . ?
C10 C9A H9AB 111.4 . . ?
H9AA C9A H9AB 109.3 . . ?

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
N4 Cu1 O3 C17 23.4(9) . . . . ?
O1 Cu1 O3 C17 -160.5(9) 2_757 . . . ?
O2 Cu1 O3 C17 71.9(18) . . . . ?
O5 Cu1 O3 C17 -69.4(9) . . . . ?
C10 N3 N4 C11 -173.1(12) . . . . ?
C10 N3 N4 Cu1 0.8(14) . . . . ?
Cu1 O1 C1 N1 -3.8(18) 2_747 . . . ?
Cu1 O1 C1 N2 177.2(8) 2_747 . . . ?
C2 N1 C1 O1 -179.8(11) . . . . ?
C2 N1 C1 N2 -0.6(13) . . . . ?
C3 N2 C1 O1 171.9(10) . . . . ?
C3 N2 C1 N1 -7.3(13) . . . . ?
C1 N1 C2 C4 -110.4(10) . . . . ?
C1 N1 C2 C3 7.3(12) . . . . ?
C1 N2 C3 C5 129.5(10) . . . . ?
C1 N2 C3 C2 11.2(12) . . . . ?
N1 C2 C3 N2 -10.6(11) . . . . ?
C4 C2 C3 N2 109.7(9) . . . . ?
N1 C2 C3 C5 -132.9(8) . . . . ?
C4 C2 C3 C5 -12.6(12) . . . . ?
N1 C2 C4 S1 97.6(9) . . . . ?
C3 C2 C4 S1 -15.8(11) . . . . ?
C5 S1 C4 C2 32.3(9) . . . . ?
Cu2 S1 C4 C2 -78.3(8) . . . . ?
N2 C3 C5 C6 46.3(13) . . . . ?
C2 C3 C5 C6 160.7(9) . . . . ?
N2 C3 C5 S1 -79.0(10) . . . . ?
C2 C3 C5 S1 35.4(9) . . . . ?
C4 S1 C5 C6 -165.5(8) . . . . ?
Cu2 S1 C5 C6 -50.7(8) . . . . ?
C4 S1 C5 C3 -39.0(7) . . . . ?
Cu2 S1 C5 C3 75.9(6) . . . . ?
C3 C5 C6 C7 -178.8(10) . . . . ?
S1 C5 C6 C7 -57.9(12) . . . . ?
C5 C6 C7 C8A -152.4(14) . . . . ?
C5 C6 C7 C8 163.8(13) . . . . ?
Cu1 O2 C10 N3 -0.3(17) . . . . ?
Cu1 O2 C10 C9 -163.6(15) . . . . ?
Cu1 O2 C10 C9A 156.9(15) . . . . ?
N4 N3 C10 O2 -0.4(19) . . . . ?
N4 N3 C10 C9 164.2(15) . . . . ?
N4 N3 C10 C9A -158.3(16) . . . . ?
N3 N4 C11 C12 179.8(10) . . . . ?
Cu1 N4 C11 C12 7.0(18) . . . . ?
N4 C11 C12 C17 8.4(18) . . . . ?
N4 C11 C12 C13 -174.6(11) . . . . ?
C17 C12 C13 C14 0.4(17) . . . . ?
C11 C12 C13 C14 -176.7(11) . . . . ?
C12 C13 C14 C15 0.1(18) . . . . ?
C13 C14 C15 C16 0.8(18) . . . . ?
C14 C15 C16 O4 178.3(10) . . . . ?
C14 C15 C16 C17 -2.2(17) . . . . ?
C18 O4 C16 C15 -14.2(16) . . . . ?
C18 O4 C16 C17 166.3(10) . . . . ?
Cu1 O3 C17 C12 -17.0(15) . . . . ?
Cu1 O3 C17 C16 164.3(7) . . . . ?
C13 C12 C17 O3 179.7(10) . . . . ?
C11 C12 C17 O3 -3.3(16) . . . . ?
C13 C12 C17 C16 -1.7(15) . . . . ?
C11 C12 C17 C16 175.3(10) . . . . ?
C15 C16 C17 O3 -178.6(10) . . . . ?
O4 C16 C17 O3 0.9(14) . . . . ?
C15 C16 C17 C12 2.6(16) . . . . ?
O4 C16 C17 C12 -177.9(9) . . . . ?
C6 C7 C8 C9 71.8(19) . . . . ?
O2 C10 C9 C8 -60(2) . . . . ?
N3 C10 C9 C8 136.3(17) . . . . ?
C7 C8 C9 C10 165.0(14) . . . . ?
C6 C7 C8A C9A -64(2) . . . . ?
C7 C8A C9A C10 -170.0(17) . . . . ?
O2 C10 C9A C8A 64(3) . . . . ?
N3 C10 C9A C8A -138.3(19) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_20170717-hfp-hzg-7-16cubbbb
_database_code_depnum_ccdc_archive 'CCDC 2218319'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H26 Cu N4 O5 S, N O3, H2 O'
_chemical_formula_sum            'C19 H28 Cu N5 O9 S'
_chemical_formula_weight         566.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   5.3882(9)
_cell_length_b                   23.305(2)
_cell_length_c                   10.0964(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.765(15)
_cell_angle_gamma                90.00
_cell_volume                     1263.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8350
_cell_measurement_theta_min      3.8700
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7309
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.50
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.8207
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  92.00   1.00   17.50    --   19.80  38.00-180.00   98
  2  ω    -20.00  62.00   1.00   17.50    --   19.80 -99.00  60.00   82
  3  ω     -6.00  92.00   1.00   17.50    --   19.80  38.00  90.00   98
  4  ω    -87.00 -37.00   1.00   17.50    --  -18.08 -57.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1019869000
_diffrn_orient_matrix_UB_12      -0.0005904000
_diffrn_orient_matrix_UB_13      0.0401432000
_diffrn_orient_matrix_UB_21      -0.0831028000
_diffrn_orient_matrix_UB_22      -0.0042407000
_diffrn_orient_matrix_UB_23      -0.0573644000
_diffrn_orient_matrix_UB_31      0.0133299000
_diffrn_orient_matrix_UB_32      -0.0301450000
_diffrn_orient_matrix_UB_33      0.0073019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2537
_reflns_number_total             4435
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1651
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0838(2) 0.25117(4) 0.22976(10) 0.0526(3) Uani 1 1 d . . .
O3 O -0.1749(12) 0.2313(2) 0.1012(7) 0.061(2) Uani 1 1 d . . .
N4 N 0.0096(15) 0.3322(3) 0.2040(7) 0.049(2) Uani 1 1 d . . .
O5 O -0.1414(15) 0.2421(4) 0.4199(7) 0.104(3) Uani 1 1 d . . .
O2 O 0.3730(13) 0.2840(3) 0.3407(6) 0.0605(19) Uani 1 1 d . . .
C15 C -0.729(2) 0.2689(4) -0.1040(10) 0.067(3) Uani 1 1 d . . .
H15 H -0.8559 0.2506 -0.1560 0.081 Uiso 1 1 calc R . .
C11 C -0.1652(18) 0.3560(4) 0.1315(9) 0.050(3) Uani 1 1 d . . .
H11 H -0.1698 0.3958 0.1289 0.060 Uiso 1 1 calc R . .
C12 C -0.3559(17) 0.3252(3) 0.0533(8) 0.043(2) Uani 1 1 d . . .
O9 O -0.144(2) 0.4866(5) 0.2618(13) 0.150(5) Uani 1 1 d . . .
C13 C -0.545(2) 0.3563(4) -0.0143(9) 0.057(3) Uani 1 1 d . . .
H13 H -0.5466 0.3961 -0.0076 0.068 Uiso 1 1 calc R . .
C9 C 0.5615(18) 0.3701(4) 0.4293(9) 0.055(3) Uani 1 1 d . . .
H9A H 0.5680 0.4093 0.3979 0.066 Uiso 1 1 calc R . .
H9B H 0.7230 0.3527 0.4211 0.066 Uiso 1 1 calc R . .
C8 C 0.506(2) 0.3699(5) 0.5735(10) 0.061(3) Uani 1 1 d . . .
H8A H 0.4711 0.3310 0.6001 0.073 Uiso 1 1 calc R . .
H8B H 0.3581 0.3928 0.5833 0.073 Uiso 1 1 calc R . .
O8 O 0.232(2) 0.4830(4) 0.2974(16) 0.183(7) Uani 1 1 d . . .
N5 N 0.049(3) 0.5093(5) 0.2937(13) 0.096(4) Uani 1 1 d . . .
C17 C -0.3451(18) 0.2641(3) 0.0428(8) 0.048(2) Uani 1 1 d . . .
C16 C -0.5401(17) 0.2382(4) -0.0391(8) 0.052(3) Uani 1 1 d . . .
C14 C -0.726(2) 0.3292(5) -0.0898(10) 0.063(3) Uani 1 1 d . . .
H14 H -0.8533 0.3507 -0.1338 0.075 Uiso 1 1 calc R . .
N3 N 0.1851(15) 0.3658(3) 0.2783(7) 0.052(2) Uani 1 1 d . . .
H3 H 0.1752 0.4026 0.2802 0.063 Uiso 1 1 calc R . .
C10 C 0.3663(19) 0.3376(4) 0.3451(8) 0.048(2) Uani 1 1 d . . .
O7 O 0.0529(19) 0.5609(4) 0.3224(11) 0.131(4) Uani 1 1 d . . .
O6 O 0.572(2) 0.5819(5) 0.4288(10) 0.114(3) Uani 1 1 d G . .
H6C H 0.6978 0.5673 0.3956 0.171 Uiso 1 1 d G . .
H6D H 0.4397 0.5671 0.3921 0.171 Uiso 1 1 d G . .
O4 O -0.5202(13) 0.1788(3) -0.0421(7) 0.071(2) Uani 1 1 d . . .
C18 C -0.719(2) 0.1473(4) -0.1153(13) 0.092(5) Uani 1 1 d . . .
H18A H -0.7267 0.1581 -0.2073 0.139 Uiso 1 1 calc R . .
H18B H -0.8743 0.1561 -0.0800 0.139 Uiso 1 1 calc R . .
H18C H -0.6867 0.1069 -0.1072 0.139 Uiso 1 1 calc R . .
C7 C 0.721(2) 0.3938(4) 0.6653(9) 0.060(3) Uani 1 1 d . . .
H7A H 0.6829 0.3883 0.7566 0.072 Uiso 1 1 calc R . .
H7B H 0.8697 0.3717 0.6523 0.072 Uiso 1 1 calc R . .
C6 C 0.7773(19) 0.4567(4) 0.6445(10) 0.061(3) Uani 1 1 d . . .
H6A H 0.8123 0.4623 0.5527 0.073 Uiso 1 1 calc R . .
H6B H 0.6298 0.4789 0.6592 0.073 Uiso 1 1 calc R . .
N2 N 0.8783(14) 0.5811(3) 0.6765(7) 0.055(2) Uani 1 1 d . . .
H2 H 0.7457 0.5758 0.6244 0.065 Uiso 1 1 calc R . .
C3 C 1.0766(19) 0.5400(4) 0.6958(10) 0.054(3) Uani 1 1 d . . .
H3A H 1.1730 0.5385 0.6177 0.065 Uiso 1 1 calc R . .
C5 C 0.9912(18) 0.4797(4) 0.7325(10) 0.050(3) Uani 1 1 d . . .
H5 H 1.1323 0.4537 0.7253 0.061 Uiso 1 1 calc R . .
S1 S 0.9381(5) 0.48465(10) 0.9063(3) 0.0598(7) Uani 1 1 d . . .
C1 C 0.9243(18) 0.6292(4) 0.7498(10) 0.046(3) Uani 1 1 d . . .
C4 C 1.2212(19) 0.5271(4) 0.9375(10) 0.064(3) Uani 1 1 d . . .
H4A H 1.2132 0.5502 1.0171 0.077 Uiso 1 1 calc R . .
H4B H 1.3659 0.5023 0.9493 0.077 Uiso 1 1 calc R . .
C2 C 1.2372(18) 0.5651(4) 0.8176(10) 0.055(3) Uani 1 1 d . . .
H2A H 1.4110 0.5687 0.7968 0.066 Uiso 1 1 calc R . .
N1 N 1.1298(15) 0.6218(3) 0.8342(8) 0.055(2) Uani 1 1 d . . .
H1 H 1.1893 0.6471 0.8901 0.066 Uiso 1 1 calc R . .
O1 O 0.7968(12) 0.6740(3) 0.7385(7) 0.0596(19) Uani 1 1 d . . .
C19 C -0.106(4) 0.2117(8) 0.5355(15) 0.224(12) Uani 1 1 d . . .
H19A H 0.0440 0.1894 0.5348 0.336 Uiso 1 1 calc R . .
H19B H -0.2448 0.1866 0.5436 0.336 Uiso 1 1 calc R . .
H19C H -0.0909 0.2377 0.6095 0.336 Uiso 1 1 calc R . .


_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 O3 1.882(6) . ?
Cu1 N4 1.943(8) . ?
Cu1 O5 2.365(8) . ?
Cu1 O2 1.995(6) . ?
Cu1 O1 1.927(6) 2_646 ?
O3 C17 1.299(9) . ?
N4 C11 1.271(11) . ?
N4 N3 1.396(10) . ?
O5 C19 1.365(14) . ?
O2 C10 1.251(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(12) . ?
C15 C14 1.412(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.435(12) . ?
C12 C13 1.383(12) . ?
C12 C17 1.427(10) . ?
O9 N5 1.188(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.347(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.511(12) . ?
C9 C10 1.501(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.527(12) . ?
O8 N5 1.159(15) . ?
N5 O7 1.237(12) . ?
C17 C16 1.418(11) . ?
C16 O4 1.389(10) . ?
C14 H14 0.9300 . ?
N3 H3 0.8600 . ?
N3 C10 1.315(11) . ?
O6 H6C 0.8501 . ?
O6 H6D 0.8500 . ?
O4 C18 1.448(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.517(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.495(12) . ?
N2 H2 0.8600 . ?
N2 C3 1.437(11) . ?
N2 C1 1.355(11) . ?
C3 H3A 0.9800 . ?
C3 C5 1.533(13) . ?
C3 C2 1.557(12) . ?
C5 H5 0.9800 . ?
C5 S1 1.805(10) . ?
S1 C4 1.824(9) . ?
C1 N1 1.351(10) . ?
C1 O1 1.250(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.508(13) . ?
C2 H2A 0.9800 . ?
C2 N1 1.458(11) . ?
N1 H1 0.8600 . ?
O1 Cu1 1.927(6) 2_656 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O3 Cu1 N4 90.9(3) . . ?
O3 Cu1 O5 97.9(3) . . ?
O3 Cu1 O2 168.9(3) . . ?
O3 Cu1 O1 95.9(2) . 2_646 ?
N4 Cu1 O5 94.7(3) . . ?
N4 Cu1 O2 81.1(3) . . ?
O2 Cu1 O5 90.4(3) . . ?
O1 Cu1 N4 172.2(3) 2_646 . ?
O1 Cu1 O5 88.2(3) 2_646 . ?
O1 Cu1 O2 91.7(3) 2_646 . ?
C17 O3 Cu1 128.5(5) . . ?
C11 N4 Cu1 129.4(7) . . ?
C11 N4 N3 120.1(8) . . ?
N3 N4 Cu1 110.5(6) . . ?
C19 O5 Cu1 134.0(10) . . ?
C10 O2 Cu1 112.3(6) . . ?
C16 C15 H15 120.9 . . ?
C16 C15 C14 118.1(9) . . ?
C14 C15 H15 120.9 . . ?
N4 C11 H11 117.9 . . ?
N4 C11 C12 124.1(9) . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 118.2(8) . . ?
C13 C12 C17 121.2(8) . . ?
C17 C12 C11 120.5(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(9) . . ?
C14 C13 H13 119.9 . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C10 C9 C8 111.1(8) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C9 C8 C7 112.5(9) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
O9 N5 O7 119.5(15) . . ?
O8 N5 O9 119.9(14) . . ?
O8 N5 O7 120.7(15) . . ?
O3 C17 C12 125.8(8) . . ?
O3 C17 C16 118.3(7) . . ?
C16 C17 C12 115.8(8) . . ?
C15 C16 C17 122.9(8) . . ?
C15 C16 O4 124.6(8) . . ?
O4 C16 C17 112.5(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.7(10) . . ?
C13 C14 H14 119.2 . . ?
N4 N3 H3 122.1 . . ?
C10 N3 N4 115.9(8) . . ?
C10 N3 H3 122.1 . . ?
O2 C10 C9 120.1(8) . . ?
O2 C10 N3 120.2(8) . . ?
N3 C10 C9 119.7(8) . . ?
H6C O6 H6D 109.5 . . ?
C16 O4 C18 117.4(7) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C8 114.7(8) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 C7 114.7(8) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C3 N2 H2 123.9 . . ?
C1 N2 H2 123.9 . . ?
C1 N2 C3 112.2(7) . . ?
N2 C3 H3A 110.6 . . ?
N2 C3 C5 114.1(8) . . ?
N2 C3 C2 102.4(7) . . ?
C5 C3 H3A 110.6 . . ?
C5 C3 C2 108.2(8) . . ?
C2 C3 H3A 110.6 . . ?
C6 C5 C3 114.6(8) . . ?
C6 C5 H5 107.4 . . ?
C6 C5 S1 115.1(7) . . ?
C3 C5 H5 107.4 . . ?
C3 C5 S1 104.6(6) . . ?
S1 C5 H5 107.4 . . ?
C5 S1 C4 90.3(5) . . ?
N1 C1 N2 110.0(8) . . ?
O1 C1 N2 124.6(8) . . ?
O1 C1 N1 125.4(8) . . ?
S1 C4 H4A 110.5 . . ?
S1 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C2 C4 S1 106.4(6) . . ?
C2 C4 H4A 110.5 . . ?
C2 C4 H4B 110.4 . . ?
C3 C2 H2A 110.0 . . ?
C4 C2 C3 110.4(8) . . ?
C4 C2 H2A 110.0 . . ?
N1 C2 C3 103.4(7) . . ?
N1 C2 C4 112.9(9) . . ?
N1 C2 H2A 110.0 . . ?
C1 N1 C2 110.8(7) . . ?
C1 N1 H1 124.6 . . ?
C2 N1 H1 124.6 . . ?
C1 O1 Cu1 126.2(6) . 2_656 ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C17 C12 7.5(14) . . . . ?
Cu1 O3 C17 C16 -172.4(6) . . . . ?
Cu1 N4 C11 C12 2.0(15) . . . . ?
Cu1 N4 N3 C10 2.5(10) . . . . ?
Cu1 O2 C10 C9 176.9(7) . . . . ?
Cu1 O2 C10 N3 -1.5(11) . . . . ?
O3 Cu1 N4 C11 4.3(9) . . . . ?
O3 Cu1 N4 N3 -174.7(6) . . . . ?
O3 Cu1 O5 C19 125.1(16) . . . . ?
O3 Cu1 O2 C10 46.0(18) . . . . ?
O3 C17 C16 C15 179.4(9) . . . . ?
O3 C17 C16 O4 1.3(13) . . . . ?
N4 Cu1 O3 C17 -8.9(8) . . . . ?
N4 Cu1 O5 C19 -143.3(16) . . . . ?
N4 Cu1 O2 C10 2.2(6) . . . . ?
N4 C11 C12 C13 175.7(9) . . . . ?
N4 C11 C12 C17 -6.2(15) . . . . ?
N4 N3 C10 O2 -0.7(13) . . . . ?
N4 N3 C10 C9 -179.1(8) . . . . ?
O5 Cu1 O3 C17 86.0(8) . . . . ?
O5 Cu1 N4 C11 -93.7(9) . . . . ?
O5 Cu1 N4 N3 87.3(6) . . . . ?
O5 Cu1 O2 C10 -92.5(6) . . . . ?
O2 Cu1 O3 C17 -52(2) . . . . ?
O2 Cu1 N4 C11 176.6(9) . . . . ?
O2 Cu1 N4 N3 -2.4(6) . . . . ?
O2 Cu1 O5 C19 -62.3(16) . . . . ?
C15 C16 O4 C18 -2.3(15) . . . . ?
C11 N4 N3 C10 -176.7(9) . . . . ?
C11 C12 C13 C14 179.4(9) . . . . ?
C11 C12 C17 O3 1.4(15) . . . . ?
C11 C12 C17 C16 -178.7(8) . . . . ?
C12 C13 C14 C15 -0.8(17) . . . . ?
C12 C17 C16 C15 -0.5(14) . . . . ?
C12 C17 C16 O4 -178.6(8) . . . . ?
C13 C12 C17 O3 179.4(9) . . . . ?
C13 C12 C17 C16 -0.7(14) . . . . ?
C9 C8 C7 C6 65.1(12) . . . . ?
C8 C9 C10 O2 -80.0(12) . . . . ?
C8 C9 C10 N3 98.4(10) . . . . ?
C8 C7 C6 C5 -178.9(9) . . . . ?
C17 C12 C13 C14 1.4(16) . . . . ?
C17 C16 O4 C18 175.8(10) . . . . ?
C16 C15 C14 C13 -0.4(17) . . . . ?
C14 C15 C16 C17 1.0(16) . . . . ?
C14 C15 C16 O4 178.9(9) . . . . ?
N3 N4 C11 C12 -179.0(8) . . . . ?
C10 C9 C8 C7 170.5(8) . . . . ?
C7 C6 C5 C3 170.0(9) . . . . ?
C7 C6 C5 S1 -68.6(11) . . . . ?
C6 C5 S1 C4 -168.6(8) . . . . ?
N2 C3 C5 C6 49.4(12) . . . . ?
N2 C3 C5 S1 -77.6(9) . . . . ?
N2 C3 C2 C4 111.4(9) . . . . ?
N2 C3 C2 N1 -9.7(10) . . . . ?
N2 C1 N1 C2 0.9(11) . . . . ?
N2 C1 O1 Cu1 -149.2(8) . . . 2_656 ?
C3 N2 C1 N1 -8.1(11) . . . . ?
C3 N2 C1 O1 170.7(9) . . . . ?
C3 C5 S1 C4 -41.9(7) . . . . ?
C3 C2 N1 C1 5.8(11) . . . . ?
C5 C3 C2 C4 -9.4(12) . . . . ?
C5 C3 C2 N1 -130.5(9) . . . . ?
C5 S1 C4 C2 36.7(7) . . . . ?
S1 C4 C2 C3 -20.8(10) . . . . ?
S1 C4 C2 N1 94.4(8) . . . . ?
C1 N2 C3 C5 127.7(9) . . . . ?
C1 N2 C3 C2 11.0(11) . . . . ?
C4 C2 N1 C1 -113.6(9) . . . . ?
C2 C3 C5 C6 162.6(9) . . . . ?
C2 C3 C5 S1 35.6(10) . . . . ?
N1 C1 O1 Cu1 29.4(14) . . . 2_656 ?
O1 Cu1 O3 C17 175.0(8) 2_646 . . . ?
O1 Cu1 N4 C11 155(2) 2_646 . . . ?
O1 Cu1 N4 N3 -24(3) 2_646 . . . ?
O1 Cu1 O5 C19 29.4(16) 2_646 . . . ?
O1 Cu1 O2 C10 179.3(6) 2_646 . . . ?
O1 C1 N1 C2 -177.8(9) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.680
_oxdiff_exptl_absorpt_empirical_full_min 0.456
