# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2130539'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.suntharalingam@leicester.ac.uk
''
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 Cl4 Cu N4 O4 S2, H2 O'
_chemical_formula_sum            'C38 H44 Cl4 Cu N4 O5 S2'
_chemical_formula_weight         906.23
_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'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.076(5)
_cell_length_b                   15.842(5)
_cell_length_c                   15.133(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.693(4)
_cell_angle_gamma                90
_cell_volume                     3932.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.822
_cell_measurement_theta_min      2.572
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
absoprtion correction based on 9874 reflections(SADABS);Rint 0.1114 before
correction and 0.0347 after.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3671
_reflns_number_total             4278
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
2.a Riding coordinates:
 N1(H1), N2(H2), O3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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_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 0.250000 0.250000 0.000000 0.02004(11) Uani 1 2 d S . P . .
Cl1 Cl 0.13194(3) 0.39271(3) 0.23769(4) 0.02670(13) Uani 1 1 d . . . . .
Cl2 Cl 0.18254(3) 0.11260(3) 0.46692(4) 0.02746(13) Uani 1 1 d . . . . .
S1 S 0.23669(3) 0.10364(3) -0.01404(4) 0.02320(13) Uani 1 1 d . . . . .
O1 O 0.26946(9) 0.23914(9) 0.17696(12) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.39663(9) 0.18888(10) 0.25451(12) 0.0296(4) Uani 1 1 d . . . . .
N1 N 0.12728(10) 0.25515(10) -0.06152(13) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.115081 0.276096 -0.121184 0.025 Uiso 1 1 d R U . . .
N2 N 0.19070(10) 0.21634(11) 0.30625(13) 0.0210(4) Uani 1 1 d . . . . .
H2 H 0.211843 0.247932 0.283808 0.025 Uiso 1 1 d R U . . .
C1 C 0.13244(13) 0.11163(14) -0.12010(18) 0.0280(5) Uani 1 1 d . . . . .
H1A H 0.130839 0.135534 -0.181548 0.034 Uiso 1 1 calc R U . . .
H1B H 0.106146 0.055378 -0.137829 0.034 Uiso 1 1 calc R U . . .
C2 C 0.08951(14) 0.16978(14) -0.08292(18) 0.0285(5) Uani 1 1 d . . . . .
H2A H 0.030991 0.173885 -0.135997 0.034 Uiso 1 1 calc R U . . .
H2B H 0.093838 0.146426 -0.019637 0.034 Uiso 1 1 calc R U . . .
C3 C 0.09465(13) 0.30666(14) -0.00877(17) 0.0255(5) Uani 1 1 d . . . . .
H3A H 0.115317 0.283186 0.060863 0.031 Uiso 1 1 calc R U . . .
H3B H 0.034532 0.301213 -0.046915 0.031 Uiso 1 1 calc R U . . .
C4 C 0.29422(14) 0.07859(14) -0.07548(17) 0.0262(5) Uani 1 1 d . . . . .
H4A H 0.288526 0.017854 -0.093266 0.031 Uiso 1 1 calc R U . . .
H4B H 0.273380 0.111696 -0.139573 0.031 Uiso 1 1 calc R U . . .
C5 C 0.38364(14) 0.09998(14) -0.00131(17) 0.0271(5) Uani 1 1 d . . . . .
H5A H 0.398938 0.078151 0.067543 0.033 Uiso 1 1 calc R U . . .
H5B H 0.417164 0.069697 -0.023951 0.033 Uiso 1 1 calc R U . . .
C6 C 0.12057(12) 0.33698(12) 0.32865(15) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.08236(12) 0.37614(13) 0.37427(16) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.062595 0.432268 0.356128 0.027 Uiso 1 1 calc R U . . .
C8 C 0.07336(13) 0.33212(14) 0.44695(16) 0.0257(5) Uani 1 1 d . . . . .
H8 H 0.046452 0.357812 0.478278 0.031 Uiso 1 1 calc R U . . .
C9 C 0.10350(13) 0.25067(13) 0.47415(16) 0.0246(5) Uani 1 1 d . . . . .
H9 H 0.097720 0.220622 0.524400 0.029 Uiso 1 1 calc R U . . .
C10 C 0.14203(12) 0.21353(13) 0.42757(15) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.15091(12) 0.25437(12) 0.35187(15) 0.0189(4) Uani 1 1 d . . . . .
C12 C 0.15825(12) 0.14264(13) 0.24455(14) 0.0190(4) Uani 1 1 d . . . . .
C13 C 0.21070(12) 0.09200(12) 0.22798(15) 0.0179(4) Uani 1 1 d . . . . .
C14 C 0.17831(13) 0.01984(13) 0.16748(15) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.212746 -0.014813 0.154544 0.027 Uiso 1 1 calc R U . . .
C15 C 0.09712(13) -0.00255(14) 0.12574(16) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.076529 -0.052316 0.085500 0.034 Uiso 1 1 calc R U . . .
C16 C 0.04646(13) 0.04812(15) 0.14320(17) 0.0293(5) Uani 1 1 d . . . . .
H16 H -0.009202 0.033205 0.114925 0.035 Uiso 1 1 calc R U . . .
C17 C 0.07671(13) 0.12054(14) 0.20180(16) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.041470 0.155491 0.212933 0.030 Uiso 1 1 calc R U . . .
C18 C 0.30032(12) 0.11276(12) 0.27797(15) 0.0194(4) Uani 1 1 d . . . . .
H18A H 0.329042 0.061815 0.274861 0.023 Uiso 1 1 calc R U . . .
H18B H 0.321321 0.125069 0.351447 0.023 Uiso 1 1 calc R U . . .
C19 C 0.32303(12) 0.18655(12) 0.23240(15) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.500000 0.06431(14) 0.250000 0.0324(5) Uani 1 2 d S T P . .
H3 H 0.474000 0.097176 0.261460 0.039 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3303(8) 7 ?
Cu1 S1 2.3303(8) . ?
Cu1 O1 2.5148(17) . ?
Cu1 N1 2.0319(18) . ?
Cu1 N1 2.0319(18) 7 ?
Cl1 C6 1.740(2) . ?
Cl2 C10 1.743(2) . ?
S1 C1 1.814(2) . ?
S1 C4 1.808(2) . ?
O1 C19 1.252(2) . ?
O2 C19 1.267(2) . ?
N1 H1 0.8746 . ?
N1 C2 1.488(3) . ?
N1 C3 1.482(3) . ?
N2 H2 0.8174 . ?
N2 C11 1.397(3) . ?
N2 C12 1.424(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.522(3) 7 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.381(3) . ?
C6 C11 1.401(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 C11 1.399(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.511(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(3) . ?
O3 H3 0.7969 2_655 ?
O3 H3 0.7969 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S1 180.0 . 7 ?
S1 Cu1 O1 91.20(4) 7 . ?
S1 Cu1 O1 88.80(4) . . ?
N1 Cu1 S1 87.23(5) . . ?
N1 Cu1 S1 92.77(5) 7 . ?
N1 Cu1 S1 87.23(5) 7 7 ?
N1 Cu1 S1 92.77(5) . 7 ?
N1 Cu1 O1 90.00(6) . . ?
N1 Cu1 O1 90.00(6) 7 . ?
N1 Cu1 N1 180.00(9) 7 . ?
C1 S1 Cu1 91.75(7) . . ?
C4 S1 Cu1 101.47(7) . . ?
C4 S1 C1 103.86(11) . . ?
C19 O1 Cu1 112.67(13) . . ?
Cu1 N1 H1 97.2 . . ?
C2 N1 Cu1 112.33(13) . . ?
C2 N1 H1 106.0 . . ?
C3 N1 Cu1 118.52(13) . . ?
C3 N1 H1 112.5 . . ?
C3 N1 C2 109.12(16) . . ?
C11 N2 H2 116.7 . . ?
C11 N2 C12 120.91(16) . . ?
C12 N2 H2 111.8 . . ?
S1 C1 H1A 110.6 . . ?
S1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 S1 105.64(15) . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
N1 C2 C1 109.82(17) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C5 114.91(17) . 7 ?
H3A C3 H3B 107.5 . . ?
C5 C3 H3A 108.5 7 . ?
C5 C3 H3B 108.5 7 . ?
S1 C4 H4A 110.0 . . ?
S1 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 S1 108.48(15) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C3 C5 C4 115.73(18) 7 . ?
C3 C5 H5A 108.3 7 . ?
C3 C5 H5B 108.3 7 . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 Cl1 118.59(16) . . ?
C7 C6 C11 123.38(19) . . ?
C11 C6 Cl1 118.03(15) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.81(19) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.24(19) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 Cl2 118.32(16) . . ?
C9 C10 C11 122.59(19) . . ?
C11 C10 Cl2 119.08(15) . . ?
N2 C11 C6 122.55(18) . . ?
N2 C11 C10 121.92(18) . . ?
C10 C11 C6 115.47(18) . . ?
C13 C12 N2 118.39(17) . . ?
C17 C12 N2 121.34(18) . . ?
C17 C12 C13 120.27(19) . . ?
C12 C13 C18 120.97(17) . . ?
C14 C13 C12 117.95(18) . . ?
C14 C13 C18 121.03(17) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.69(19) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C13 C18 H18A 108.1 . . ?
C13 C18 H18B 108.1 . . ?
C13 C18 C19 116.72(16) . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
O1 C19 O2 124.98(19) . . ?
O1 C19 C18 119.27(17) . . ?
O2 C19 C18 115.74(17) . . ?
H3 O3 H3 98.4 . 2_655 ?

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
_geom_hbond_publ_flag
N1 H1 O2 0.87 1.99 2.857(2) 169.9 7 yes
N2 H2 O1 0.82 2.38 3.036(2) 138.1 . yes
O3 H3 O2 0.80 2.04 2.815(2) 166.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 -52.09(14) . . . . ?
Cu1 S1 C4 C5 65.88(15) . . . . ?
Cu1 O1 C19 O2 58.0(2) . . . . ?
Cu1 O1 C19 C18 -121.69(16) . . . . ?
Cu1 N1 C2 C1 -36.8(2) . . . . ?
Cu1 N1 C3 C5 60.0(2) . . . 7 ?
Cl1 C6 C7 C8 -179.82(16) . . . . ?
Cl1 C6 C11 N2 1.1(3) . . . . ?
Cl1 C6 C11 C10 178.31(14) . . . . ?
Cl2 C10 C11 N2 0.6(3) . . . . ?
Cl2 C10 C11 C6 -176.67(14) . . . . ?
S1 C1 C2 N1 63.0(2) . . . . ?
S1 C4 C5 C3 -76.7(2) . . . 7 ?
N2 C12 C13 C14 179.94(18) . . . . ?
N2 C12 C13 C18 2.6(3) . . . . ?
N2 C12 C17 C16 -179.13(19) . . . . ?
C1 S1 C4 C5 160.59(15) . . . . ?
C2 N1 C3 C5 -169.80(18) . . . 7 ?
C3 N1 C2 C1 -170.38(18) . . . . ?
C4 S1 C1 C2 -154.36(15) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C7 C6 C11 N2 -178.82(18) . . . . ?
C7 C6 C11 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 Cl2 177.66(16) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 N2 179.35(19) . . . . ?
C9 C10 C11 C6 2.1(3) . . . . ?
C11 N2 C12 C13 -159.93(18) . . . . ?
C11 N2 C12 C17 19.7(3) . . . . ?
C11 C6 C7 C8 0.1(3) . . . . ?
C12 N2 C11 C6 -118.0(2) . . . . ?
C12 N2 C11 C10 65.0(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C18 C19 -75.2(2) . . . . ?
C13 C12 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C18 C19 O1 18.6(3) . . . . ?
C13 C18 C19 O2 -161.17(17) . . . . ?
C14 C13 C18 C19 107.6(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C12 -0.7(3) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
C17 C12 C13 C18 -177.05(18) . . . . ?
C18 C13 C14 C15 176.39(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2130540'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;

_refine_special_details          
;
To aid refinement, constraints have been applied to some of the O-H and H-H 
distances of the hydrogen bond network formed by the lattice water molecules.
;

# start Validation Reply Form
_vrf_PLAT026_4                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The crystal had a very weak diffraction, so this is due to the
	poor quality of the data.
;
_vrf_PLAT341_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01988 Ang.  
RESPONSE: The crystal had a very weak diffraction, so this is due to the
	poor quality of the data.
;
# end Validation Reply Form

_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.suntharalingam@leicester.ac.uk
''
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H28 Cu N4 O2, 2(C14 H13 O3), 4(H2 O)'
_chemical_formula_sum            'C38 H62 Cu N4 O12'
_chemical_formula_weight         830.45
_chemical_absolute_configuration unk
_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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.917(4)
_cell_length_b                   30.223(16)
_cell_length_c                   8.837(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.700(14)
_cell_angle_gamma                90
_cell_volume                     2084.3(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.146
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
absoprtion correction based on 2603 reflections(SADABS);Rint 0.0958 before
correctin and 0.0739 after.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1739
_diffrn_reflns_av_unetI/netI     0.2750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16525
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3104
_reflns_number_total             8085
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8085
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      0.816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1718

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(4)
 0.02(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B} of O1, {H2A,H2B} of O2, All C(H,H) groups, All
  N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H9C,H9D} of O9, {H10C,H10D} of O10, {H11A,H11B} of
  O11, {H12A,H12B} of O12
3. Restrained distances
 O11-H11A = O11-H11B
 0.87 with sigma of 0.02
 O9-H9C = O9-H9D
 0.87 with sigma of 0.02
 O10-H10C = O10-H10D
 0.87 with sigma of 0.02
 O12-H12A = O12-H12B
 0.87 with sigma of 0.02
 O12-H9C
 1.9 with sigma of 0.02
 H11A-O10
 1.9 with sigma of 0.02
 H12A-O11
 1.9 with sigma of 0.02
 H10C-O9
 1.9 with sigma of 0.02
 H12B-H9C
 2.3 with sigma of 0.02
 H9D-O5
 2.4 with sigma of 0.02
 H11A-H11B
 1.38 with sigma of 0.04
 H10C-H10D
 1.38 with sigma of 0.04
 H9C-H9D
 1.38 with sigma of 0.04
 H12A-H12B
 1.38 with sigma of 0.04
4.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B)
4.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C22(H22), C36(H36)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
4.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C26(H26),
 C27(H27), C30(H30), C31(H31), C33(H33), C34(H34)
4.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.1651(2) 0.24922(7) 0.07617(18) 0.0407(4) Uani 1 1 d . . . . .
O1 O 0.4523(11) 0.2395(3) 0.0193(10) 0.058(3) Uani 1 1 d . . . . .
H1A H 0.492790 0.263540 -0.016710 0.070 Uiso 1 1 d R U . . .
H1B H 0.547350 0.223850 0.066920 0.070 Uiso 1 1 d R U . . .
O2 O -0.1284(10) 0.2594(3) 0.1316(9) 0.058(3) Uani 1 1 d . . . . .
H2A H -0.186183 0.235408 0.113256 0.070 Uiso 1 1 d R U . . .
H2B H -0.192823 0.280838 0.151566 0.070 Uiso 1 1 d R U . . .
O3 O 0.1201(16) 0.0549(4) 0.7358(13) 0.068(4) Uani 1 1 d . . . . .
O4 O 0.5888(14) 0.1578(3) -0.0470(12) 0.058(3) Uani 1 1 d . . . . .
O5 O 0.7797(12) 0.1662(3) 0.1648(11) 0.050(3) Uani 1 1 d D . . . .
O6 O 1.2625(16) 0.4436(4) 0.4732(13) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.7361(15) 0.3557(4) 1.2297(14) 0.089(4) Uani 1 1 d . . . . .
O8 O 0.5824(15) 0.3260(3) 1.0200(14) 0.065(3) Uani 1 1 d . . . . .
N1 N 0.0587(13) 0.2557(4) -0.1468(11) 0.045(3) Uani 1 1 d . . . . .
H1 H -0.067929 0.258305 -0.150965 0.054 Uiso 1 1 calc R U . . .
N2 N 0.1238(15) 0.1834(4) 0.0832(13) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.001361 0.179459 0.095270 0.049 Uiso 1 1 calc R U . . .
N3 N 0.2712(12) 0.2429(4) 0.3003(10) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.397982 0.241230 0.303964 0.051 Uiso 1 1 calc R U . . .
N4 N 0.2091(16) 0.3150(4) 0.0717(13) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.332021 0.318364 0.060494 0.055 Uiso 1 1 calc R U . . .
C1 C 0.088(2) 0.2185(6) -0.2562(16) 0.066(5) Uani 1 1 d . . . . .
H1C H 0.023854 0.224972 -0.359888 0.079 Uiso 1 1 calc R U . . .
H1D H 0.211552 0.217046 -0.263329 0.079 Uiso 1 1 calc R U . . .
C2 C 0.031(2) 0.1747(6) -0.2020(17) 0.061(5) Uani 1 1 d . . . . .
H2C H 0.029896 0.152540 -0.284787 0.074 Uiso 1 1 calc R U . . .
H2D H -0.087288 0.177561 -0.181047 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1473(19) 0.1580(5) -0.0568(18) 0.047(4) Uani 1 1 d . . . . .
H3A H 0.122312 0.126341 -0.041433 0.057 Uiso 1 1 calc R U . . .
H3B H 0.268369 0.160293 -0.071055 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2270(19) 0.1658(4) 0.2216(17) 0.047(4) Uani 1 1 d . . . . .
H4A H 0.347406 0.162216 0.206762 0.057 Uiso 1 1 calc R U . . .
H4B H 0.182636 0.136646 0.247167 0.057 Uiso 1 1 calc R U . . .
C5 C 0.216(2) 0.1985(5) 0.3488(17) 0.050(4) Uani 1 1 d . . . . .
H5A H 0.097567 0.199991 0.369457 0.061 Uiso 1 1 calc R U . . .
H5B H 0.292168 0.188930 0.443997 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2410(19) 0.2790(5) 0.4036(15) 0.051(4) Uani 1 1 d . . . . .
H6A H 0.305657 0.272759 0.507384 0.061 Uiso 1 1 calc R U . . .
H6B H 0.117670 0.279611 0.411094 0.061 Uiso 1 1 calc R U . . .
C7 C 0.292(2) 0.3233(5) 0.3535(18) 0.067(5) Uani 1 1 d . . . . .
H7A H 0.413355 0.321782 0.339590 0.081 Uiso 1 1 calc R U . . .
H7B H 0.285046 0.344659 0.437050 0.081 Uiso 1 1 calc R U . . .
C8 C 0.187(2) 0.3410(5) 0.207(2) 0.063(5) Uani 1 1 d . . . . .
H8A H 0.064691 0.341012 0.217611 0.075 Uiso 1 1 calc R U . . .
H8B H 0.221431 0.372019 0.192486 0.075 Uiso 1 1 calc R U . . .
C9 C 0.108(2) 0.3327(6) -0.071(2) 0.061(5) Uani 1 1 d . . . . .
H9A H 0.155428 0.361260 -0.098520 0.073 Uiso 1 1 calc R U . . .
H9B H -0.012932 0.337285 -0.058339 0.073 Uiso 1 1 calc R U . . .
C10 C 0.118(2) 0.2978(5) -0.1969(18) 0.061(5) Uani 1 1 d . . . . .
H10A H 0.046412 0.306968 -0.294490 0.073 Uiso 1 1 calc R U . . .
H10B H 0.238259 0.294953 -0.214396 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2312(18) 0.0616(5) 0.6358(17) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.2084(18) 0.0448(5) 0.4890(16) 0.041(4) Uani 1 1 d . . . . .
H12 H 0.113086 0.026331 0.452984 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3287(17) 0.0555(4) 0.3913(16) 0.036(4) Uani 1 1 d . . . . .
C14 C 0.4739(16) 0.0826(4) 0.4444(16) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.4956(18) 0.0977(5) 0.6015(16) 0.053(4) Uani 1 1 d . . . . .
H15 H 0.593342 0.114593 0.643991 0.064 Uiso 1 1 calc R U . . .
C16 C 0.3729(19) 0.0872(5) 0.6886(16) 0.058(4) Uani 1 1 d . . . . .
H16 H 0.386509 0.098252 0.790603 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3073(18) 0.0400(4) 0.2346(15) 0.040(4) Uani 1 1 d . . . . .
H17 H 0.213652 0.021409 0.194034 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4260(18) 0.0527(5) 0.1450(18) 0.049(4) Uani 1 1 d . . . . .
H18 H 0.411371 0.042557 0.041893 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5655(18) 0.0796(4) 0.1981(17) 0.039(4) Uani 1 1 d . . . . .
C20 C 0.5879(18) 0.0933(5) 0.3458(16) 0.046(4) Uani 1 1 d . . . . .
H20 H 0.685101 0.111008 0.383803 0.056 Uiso 1 1 calc R U . . .
C21 C -0.040(2) 0.0347(6) 0.6808(17) 0.071(5) Uani 1 1 d . . . . .
H21A H -0.105688 0.053390 0.601360 0.107 Uiso 1 1 calc R U . . .
H21B H -0.103844 0.031037 0.765798 0.107 Uiso 1 1 calc R U . . .
H21C H -0.020832 0.005662 0.637299 0.107 Uiso 1 1 calc R U . . .
C22 C 0.6904(18) 0.0934(5) 0.0909(17) 0.052(5) Uani 1 1 d . . . . .
H22 H 0.649043 0.079407 -0.011215 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6862(17) 0.1426(6) 0.0671(16) 0.041(4) Uani 1 1 d . . . . .
C24 C 0.8758(17) 0.0761(5) 0.1473(18) 0.068(5) Uani 1 1 d . . . . .
H24A H 0.947097 0.082326 0.069377 0.102 Uiso 1 1 calc R U . . .
H24B H 0.872593 0.044058 0.164606 0.102 Uiso 1 1 calc R U . . .
H24C H 0.924190 0.090902 0.243473 0.102 Uiso 1 1 calc R U . . .
C25 C 1.1410(18) 0.4378(4) 0.5638(17) 0.038(4) Uani 1 1 d . . . . .
C26 C 0.997(2) 0.4132(5) 0.4877(18) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.995954 0.402249 0.386715 0.068 Uiso 1 1 calc R U . . .
C27 C 0.861(2) 0.4055(5) 0.5608(17) 0.060(4) Uani 1 1 d . . . . .
H27 H 0.761517 0.391331 0.507909 0.071 Uiso 1 1 calc R U . . .
C28 C 0.869(2) 0.4188(5) 0.7159(16) 0.046(4) Uani 1 1 d . . . . .
C29 C 1.014(2) 0.4401(5) 0.7940(16) 0.045(4) Uani 1 1 d . . . . .
C30 C 1.152(2) 0.4500(5) 0.7155(18) 0.047(4) Uani 1 1 d . . . . .
H30 H 1.251318 0.464855 0.767111 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7278(18) 0.4069(4) 0.7961(16) 0.044(4) Uani 1 1 d . . . . .
H31 H 0.631100 0.391259 0.744387 0.053 Uiso 1 1 calc R U . . .
C32 C 0.738(2) 0.4190(4) 0.9482(17) 0.046(4) Uani 1 1 d . . . . .
C33 C 0.888(2) 0.4404(5) 1.0211(18) 0.061(5) Uani 1 1 d . . . . .
H33 H 0.896749 0.447419 1.126854 0.074 Uiso 1 1 calc R U . . .
C34 C 1.023(2) 0.4517(5) 0.9491(15) 0.050(4) Uani 1 1 d . . . . .
H34 H 1.120288 0.466849 1.002800 0.060 Uiso 1 1 calc R U . . .
C35 C 1.4017(19) 0.4718(5) 0.5303(17) 0.064(5) Uani 1 1 d . . . . .
H35A H 1.358078 0.499152 0.569170 0.096 Uiso 1 1 calc R U . . .
H35B H 1.465464 0.478879 0.447560 0.096 Uiso 1 1 calc R U . . .
H35C H 1.477727 0.456853 0.613738 0.096 Uiso 1 1 calc R U . . .
C36 C 0.5983(19) 0.4046(4) 1.0357(16) 0.046(4) Uani 1 1 d . . . . .
H36 H 0.490211 0.402215 0.959168 0.056 Uiso 1 1 calc R U . . .
C37 C 0.639(2) 0.3587(5) 1.100(2) 0.047(4) Uani 1 1 d . . . . .
C38 C 0.562(2) 0.4365(6) 1.159(2) 0.079(6) Uani 1 1 d . . . . .
H38A H 0.655666 0.434973 1.246970 0.118 Uiso 1 1 calc R U . . .
H38B H 0.454141 0.428469 1.191508 0.118 Uiso 1 1 calc R U . . .
H38C H 0.554156 0.466676 1.117616 0.118 Uiso 1 1 calc R U . . .
O9 O 0.6567(15) 0.2105(4) 0.4061(14) 0.081(4) Uani 1 1 d D . . . .
H9C H 0.695(17) 0.2371(17) 0.425(18) 0.122 Uiso 1 1 d D U . . .
H9D H 0.745(13) 0.192(4) 0.414(4) 0.122 Uiso 1 1 d D U . . .
O10 O 0.563(2) 0.2092(4) 0.6855(13) 0.102(5) Uani 1 1 d D . . . .
H10C H 0.618(19) 0.202(5) 0.612(9) 0.153 Uiso 1 1 d D U . . .
H10D H 0.56(3) 0.185(3) 0.739(18) 0.153 Uiso 1 1 d D U . . .
O11 O 0.662(2) 0.2945(5) 0.7468(17) 0.122(6) Uani 1 1 d D . . . .
H11A H 0.63(2) 0.2673(18) 0.750(14) 0.183 Uiso 1 1 d D U . . .
H11B H 0.575(19) 0.310(5) 0.76(3) 0.183 Uiso 1 1 d D U . . .
O12 O 0.7775(15) 0.2960(4) 0.4672(13) 0.078(4) Uani 1 1 d D . . . .
H12A H 0.734(19) 0.296(6) 0.552(9) 0.117 Uiso 1 1 d D U . . .
H12B H 0.710(13) 0.313(2) 0.403(11) 0.117 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.428(8) . ?
Cu1 O2 2.473(8) . ?
Cu1 N1 2.017(9) . ?
Cu1 N2 2.019(11) . ?
Cu1 N3 2.026(9) . ?
Cu1 N4 2.019(12) . ?
O1 H1A 0.8766 . ?
O1 H1B 0.9270 . ?
O2 H2A 0.8595 . ?
O2 H2B 0.8601 . ?
O3 C11 1.363(17) . ?
O3 C21 1.417(17) . ?
O4 C23 1.250(16) . ?
O5 C23 1.260(15) . ?
O6 C25 1.362(17) . ?
O6 C35 1.417(17) . ?
O7 C37 1.271(17) . ?
O8 C37 1.251(18) . ?
N1 H1 1.0000 . ?
N1 C1 1.525(18) . ?
N1 C10 1.453(18) . ?
N2 H2 1.0000 . ?
N2 C3 1.495(16) . ?
N2 C4 1.452(16) . ?
N3 H3 1.0000 . ?
N3 C5 1.494(17) . ?
N3 C6 1.468(16) . ?
N4 H4 1.0000 . ?
N4 C8 1.468(18) . ?
N4 C9 1.477(18) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.50(2) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C3 1.533(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.508(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.487(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.54(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.376(17) . ?
C11 C16 1.378(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(17) . ?
C13 C14 1.425(17) . ?
C13 C17 1.445(17) . ?
C14 C15 1.443(17) . ?
C14 C20 1.395(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(18) . ?
C19 C20 1.353(17) . ?
C19 C22 1.537(18) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.50(2) . ?
C22 C24 1.559(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.430(18) . ?
C25 C30 1.380(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.419(18) . ?
C28 C29 1.391(18) . ?
C28 C31 1.467(18) . ?
C29 C30 1.42(2) . ?
C29 C34 1.403(17) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(17) . ?
C32 C33 1.41(2) . ?
C32 C36 1.513(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.515(19) . ?
C36 C38 1.515(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O9 H9C 0.87(2) . ?
O9 H9D 0.88(3) . ?
O10 H10C 0.87(3) . ?
O10 H10D 0.88(3) . ?
O11 H11A 0.86(3) . ?
O11 H11B 0.87(3) . ?
O12 H12A 0.87(2) . ?
O12 H12B 0.87(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 179.4(4) . . ?
N1 Cu1 O1 93.5(4) . . ?
N1 Cu1 O2 86.0(4) . . ?
N1 Cu1 N2 94.7(5) . . ?
N1 Cu1 N3 179.8(6) . . ?
N1 Cu1 N4 86.0(5) . . ?
N2 Cu1 O1 92.8(4) . . ?
N2 Cu1 O2 87.4(4) . . ?
N2 Cu1 N3 85.3(5) . . ?
N2 Cu1 N4 179.2(5) . . ?
N3 Cu1 O1 86.7(4) . . ?
N3 Cu1 O2 93.8(3) . . ?
N4 Cu1 O1 86.9(4) . . ?
N4 Cu1 O2 93.0(4) . . ?
N4 Cu1 N3 93.9(5) . . ?
Cu1 O1 H1A 112.8 . . ?
Cu1 O1 H1B 133.2 . . ?
H1A O1 H1B 105.6 . . ?
Cu1 O2 H2A 110.2 . . ?
Cu1 O2 H2B 138.1 . . ?
H2A O2 H2B 111.0 . . ?
C11 O3 C21 118.6(12) . . ?
C25 O6 C35 116.9(12) . . ?
Cu1 N1 H1 107.2 . . ?
C1 N1 Cu1 117.7(9) . . ?
C1 N1 H1 107.2 . . ?
C10 N1 Cu1 106.2(9) . . ?
C10 N1 H1 107.2 . . ?
C10 N1 C1 111.0(11) . . ?
Cu1 N2 H2 106.6 . . ?
C3 N2 Cu1 116.0(9) . . ?
C3 N2 H2 106.6 . . ?
C4 N2 Cu1 108.3(8) . . ?
C4 N2 H2 106.6 . . ?
C4 N2 C3 112.3(12) . . ?
Cu1 N3 H3 106.5 . . ?
C5 N3 Cu1 105.8(9) . . ?
C5 N3 H3 106.5 . . ?
C6 N3 Cu1 116.9(9) . . ?
C6 N3 H3 106.5 . . ?
C6 N3 C5 113.8(10) . . ?
Cu1 N4 H4 106.0 . . ?
C8 N4 Cu1 117.9(9) . . ?
C8 N4 H4 106.0 . . ?
C8 N4 C9 112.5(13) . . ?
C9 N4 Cu1 107.6(10) . . ?
C9 N4 H4 106.0 . . ?
N1 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
C2 C1 N1 111.1(12) . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 H2D 109.0 . . ?
C1 C2 C3 112.7(13) . . ?
H2C C2 H2D 107.8 . . ?
C3 C2 H2C 109.0 . . ?
C3 C2 H2D 109.0 . . ?
N2 C3 C2 112.5(12) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
N2 C4 C5 107.2(12) . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
N3 C5 C4 108.6(11) . . ?
N3 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
N3 C6 C7 113.8(12) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C6 C7 C8 115.9(14) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N4 C8 C7 112.6(13) . . ?
N4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 H9A 110.5 . . ?
N4 C9 H9B 110.5 . . ?
N4 C9 C10 106.3(13) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
N1 C10 C9 108.5(13) . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O3 C11 C12 124.1(13) . . ?
O3 C11 C16 116.2(14) . . ?
C12 C11 C16 119.8(14) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(13) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C17 121.6(13) . . ?
C14 C13 C12 120.9(13) . . ?
C14 C13 C17 117.4(13) . . ?
C13 C14 C15 117.2(13) . . ?
C20 C14 C13 119.9(13) . . ?
C20 C14 C15 122.8(13) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(14) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 H16 118.3 . . ?
C15 C16 C11 123.5(15) . . ?
C15 C16 H16 118.3 . . ?
C13 C17 H17 120.8 . . ?
C18 C17 C13 118.5(13) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.3(15) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C22 120.6(14) . . ?
C20 C19 C18 118.3(14) . . ?
C20 C19 C22 121.1(13) . . ?
C14 C20 H20 118.7 . . ?
C19 C20 C14 122.5(14) . . ?
C19 C20 H20 118.7 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22 107.1 . . ?
C19 C22 C24 112.4(13) . . ?
C23 C22 C19 110.7(11) . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 112.0(12) . . ?
C24 C22 H22 107.1 . . ?
O4 C23 O5 123.7(17) . . ?
O4 C23 C22 118.4(14) . . ?
O5 C23 C22 117.9(14) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 112.1(13) . . ?
O6 C25 C30 126.9(14) . . ?
C30 C25 C26 120.8(14) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(15) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(15) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C31 119.0(14) . . ?
C29 C28 C27 120.6(15) . . ?
C29 C28 C31 120.3(13) . . ?
C28 C29 C30 119.5(14) . . ?
C28 C29 C34 120.3(15) . . ?
C34 C29 C30 120.3(14) . . ?
C25 C30 C29 119.2(15) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C28 C31 H31 120.5 . . ?
C32 C31 C28 118.9(13) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 117.9(14) . . ?
C31 C32 C36 119.7(14) . . ?
C33 C32 C36 122.0(14) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 C32 124.4(15) . . ?
C34 C33 H33 117.8 . . ?
C29 C34 H34 120.9 . . ?
C33 C34 C29 118.1(15) . . ?
C33 C34 H34 120.9 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 106.8 . . ?
C32 C36 C37 109.2(12) . . ?
C32 C36 C38 115.2(13) . . ?
C37 C36 H36 106.8 . . ?
C38 C36 H36 106.8 . . ?
C38 C36 C37 111.5(13) . . ?
O7 C37 C36 117.3(15) . . ?
O8 C37 O7 124.0(15) . . ?
O8 C37 C36 118.5(15) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H9C O9 H9D 109(7) . . ?
H10C O10 H10D 104(7) . . ?
H11A O11 H11B 108(7) . . ?
H12A O12 H12B 106(7) . . ?

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 N1 C1 C2 55.7(15) . . . . ?
Cu1 N1 C10 C9 -43.5(14) . . . . ?
Cu1 N2 C3 C2 -58.0(14) . . . . ?
Cu1 N2 C4 C5 41.0(13) . . . . ?
Cu1 N3 C5 C4 41.1(13) . . . . ?
Cu1 N3 C6 C7 -54.8(14) . . . . ?
Cu1 N4 C8 C7 54.5(17) . . . . ?
Cu1 N4 C9 C10 -39.0(14) . . . . ?
O3 C11 C12 C13 177.2(13) . . . . ?
O3 C11 C16 C15 -178.9(14) . . . . ?
O6 C25 C26 C27 -178.1(13) . . . . ?
O6 C25 C30 C29 -178.2(13) . . . . ?
N1 C1 C2 C3 -70.1(18) . . . . ?
N2 C4 C5 N3 -55.4(15) . . . . ?
N3 C6 C7 C8 67.1(18) . . . . ?
N4 C9 C10 N1 56.1(16) . . . . ?
C1 N1 C10 C9 -172.5(12) . . . . ?
C1 C2 C3 N2 72.8(17) . . . . ?
C3 N2 C4 C5 170.3(12) . . . . ?
C4 N2 C3 C2 176.8(12) . . . . ?
C5 N3 C6 C7 -178.7(12) . . . . ?
C6 N3 C5 C4 170.9(12) . . . . ?
C6 C7 C8 N4 -66.4(19) . . . . ?
C8 N4 C9 C10 -170.4(13) . . . . ?
C9 N4 C8 C7 -179.5(14) . . . . ?
C10 N1 C1 C2 178.3(13) . . . . ?
C11 C12 C13 C14 1.0(19) . . . . ?
C11 C12 C13 C17 -177.8(12) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C12 C13 C14 C15 1.7(17) . . . . ?
C12 C13 C14 C20 -178.6(12) . . . . ?
C12 C13 C17 C18 178.0(12) . . . . ?
C13 C14 C15 C16 -3.2(19) . . . . ?
C13 C14 C20 C19 1(2) . . . . ?
C13 C17 C18 C19 0(2) . . . . ?
C14 C13 C17 C18 -0.9(17) . . . . ?
C14 C15 C16 C11 2(2) . . . . ?
C15 C14 C20 C19 -179.1(13) . . . . ?
C16 C11 C12 C13 -2(2) . . . . ?
C17 C13 C14 C15 -179.4(11) . . . . ?
C17 C13 C14 C20 0.3(17) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C22 -178.6(12) . . . . ?
C18 C19 C20 C14 -2(2) . . . . ?
C18 C19 C22 C23 116.1(14) . . . . ?
C18 C19 C22 C24 -117.8(15) . . . . ?
C19 C22 C23 O4 -93.9(16) . . . . ?
C19 C22 C23 O5 85.2(15) . . . . ?
C20 C14 C15 C16 177.1(13) . . . . ?
C20 C19 C22 C23 -63.6(18) . . . . ?
C20 C19 C22 C24 62.5(17) . . . . ?
C21 O3 C11 C12 -9(2) . . . . ?
C21 O3 C11 C16 170.6(13) . . . . ?
C22 C19 C20 C14 177.8(12) . . . . ?
C24 C22 C23 O4 139.9(14) . . . . ?
C24 C22 C23 O5 -41.1(18) . . . . ?
C25 C26 C27 C28 -5(2) . . . . ?
C26 C25 C30 C29 -4(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C26 C27 C28 C31 -175.0(13) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C28 C29 C34 -177.7(13) . . . . ?
C27 C28 C31 C32 178.6(12) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C28 C29 C34 C33 1(2) . . . . ?
C28 C31 C32 C33 -3.0(19) . . . . ?
C28 C31 C32 C36 -176.2(12) . . . . ?
C29 C28 C31 C32 3(2) . . . . ?
C30 C25 C26 C27 7(2) . . . . ?
C30 C29 C34 C33 -178.3(13) . . . . ?
C31 C28 C29 C30 177.9(12) . . . . ?
C31 C28 C29 C34 -2(2) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C31 C32 C36 C37 85.4(16) . . . . ?
C31 C32 C36 C38 -148.3(14) . . . . ?
C32 C33 C34 C29 -2(2) . . . . ?
C32 C36 C37 O7 86.4(18) . . . . ?
C32 C36 C37 O8 -90.1(17) . . . . ?
C33 C32 C36 C37 -87.5(17) . . . . ?
C33 C32 C36 C38 39(2) . . . . ?
C34 C29 C30 C25 179.1(13) . . . . ?
C35 O6 C25 C26 173.0(12) . . . . ?
C35 O6 C25 C30 -12(2) . . . . ?
C36 C32 C33 C34 175.8(13) . . . . ?
C38 C36 C37 O7 -42(2) . . . . ?
C38 C36 C37 O8 141.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(4)
2 0.02(4)

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2130541'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was very weakly diffracting, so the data was of poor quality.
;
_vrf_PLAT020_3                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.360 Report
RESPONSE: The crystal was very weakly diffracting, so the data was of poor quality.
;
_vrf_PLAT026_3                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check 
RESPONSE: The crystal was very weakly diffracting, so the data was of poor quality.
;
_vrf_PLAT341_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.019 Ang.  
RESPONSE: The crystal was very weakly diffracting, so the data was of poor quality.
;
# end Validation Reply Form

_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.suntharalingam@leicester.ac.uk
''
fabrizio.ortu@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 Cu N4, 2(C14 H10 Cl2 N O2), 2(H2 O)'
_chemical_formula_sum            'C38 H48 Cl4 Cu N6 O6'
_chemical_formula_weight         890.16
_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'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.109(15)
_cell_length_b                   7.269(7)
_cell_length_c                   15.999(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.713(16)
_cell_angle_gamma                90
_cell_volume                     2062(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    475
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
absoprtion correction based on 1320 reflections(SADABS);Rint 0.2055 before
correction and 0.1147 after.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3598
_diffrn_reflns_av_unetI/netI     0.3708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15546
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1171
_reflns_number_total             4034
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.3005
_refine_ls_R_factor_gt           0.1013
_refine_ls_restrained_S_all      0.864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3C = O3-H3D
 0.87 with sigma of 0.02
 H3C-H3D
 1.38 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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_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 0.500000 0.500000 0.500000 0.0515(7) Uani 1 2 d S . P . .
N1 N 0.5431(5) 0.5964(12) 0.4020(6) 0.051(3) Uani 1 1 d . . . . .
H1 H 0.553243 0.730275 0.413254 0.061 Uiso 1 1 calc R U . . .
N2 N 0.3951(5) 0.6010(11) 0.4521(6) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.395173 0.733716 0.468508 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4964(7) 0.5830(17) 0.3169(8) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.486037 0.451871 0.302378 0.077 Uiso 1 1 calc R U . . .
H1B H 0.523977 0.635387 0.275016 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4215(7) 0.6858(17) 0.3109(8) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.431993 0.812120 0.333245 0.077 Uiso 1 1 calc R U . . .
H2B H 0.396041 0.695551 0.250106 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3684(7) 0.5907(17) 0.3605(9) 0.069(4) Uani 1 1 d . . . . .
H3A H 0.317970 0.648750 0.345493 0.082 Uiso 1 1 calc R U . . .
H3B H 0.362878 0.459848 0.343218 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3445(6) 0.5008(17) 0.5008(9) 0.071(4) Uani 1 1 d . . . . .
H4A H 0.295706 0.565845 0.494540 0.085 Uiso 1 1 calc R U . . .
H4B H 0.334661 0.374534 0.478036 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6175(7) 0.5068(17) 0.4072(8) 0.065(4) Uani 1 1 d . . . . .
H5A H 0.648394 0.578390 0.374397 0.077 Uiso 1 1 calc R U . . .
H5B H 0.610729 0.381049 0.383158 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.72527(17) 0.6235(5) 0.2260(2) 0.0705(11) Uani 1 1 d . . . . .
Cl2 Cl 0.95315(17) 0.6665(4) 0.0531(2) 0.0716(11) Uani 1 1 d . . . . .
O1 O 0.6436(4) 0.4867(11) 0.0136(5) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.5842(4) 0.5083(12) -0.1211(5) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.7959(5) 0.5599(13) 0.0785(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.750450 0.606580 0.062189 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8416(6) 0.6421(15) 0.1455(8) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.8190(6) 0.6920(17) 0.2213(8) 0.053(3) Uani 1 1 d . . . . .
C8 C 0.8581(7) 0.7808(18) 0.2879(9) 0.067(4) Uani 1 1 d . . . . .
H8 H 0.837954 0.806895 0.336964 0.080 Uiso 1 1 calc R U . . .
C9 C 0.9316(8) 0.8344(19) 0.2817(9) 0.078(4) Uani 1 1 d . . . . .
H9 H 0.962234 0.902772 0.326302 0.093 Uiso 1 1 calc R U . . .
C10 C 0.9587(7) 0.7859(19) 0.2095(9) 0.071(4) Uani 1 1 d . . . . .
H10 H 1.009583 0.814113 0.207629 0.085 Uiso 1 1 calc R U . . .
C11 C 0.9162(6) 0.7014(16) 0.1429(7) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.8139(6) 0.4058(17) 0.0317(9) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.8706(6) 0.2815(18) 0.0687(9) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.896154 0.296790 0.126268 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8887(8) 0.140(2) 0.0217(12) 0.085(5) Uani 1 1 d . . . . .
H14 H 0.927480 0.057653 0.047262 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8537(9) 0.1115(19) -0.0598(12) 0.081(5) Uani 1 1 d . . . . .
H15 H 0.866234 0.008006 -0.090461 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7993(7) 0.2350(18) -0.0984(9) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.775534 0.218839 -0.156602 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7791(7) 0.3829(16) -0.0526(9) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.7184(6) 0.5175(18) -0.0922(7) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.708745 0.501251 -0.154968 0.073 Uiso 1 1 calc R U . . .
H18B H 0.738182 0.643655 -0.079709 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6424(6) 0.5024(16) -0.0631(9) 0.049(3) Uani 1 1 d . . . . .
O3 O 0.5329(5) 0.8044(10) 0.5741(6) 0.067(3) Uani 1 1 d D . . . .
H3C H 0.524(8) 0.868(12) 0.617(5) 0.100 Uiso 1 1 d D U . . .
H3D H 0.539(7) 0.886(11) 0.537(5) 0.100 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.013(8) 3_666 ?
Cu1 N1 2.013(8) . ?
Cu1 N2 2.035(9) . ?
Cu1 N2 2.035(9) 3_666 ?
N1 H1 1.0000 . ?
N1 C1 1.452(13) . ?
N1 C5 1.483(13) . ?
N2 H2 1.0000 . ?
N2 C3 1.448(13) . ?
N2 C4 1.506(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.535(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.493(15) 3_666 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Cl1 C7 1.785(11) . ?
Cl2 C11 1.722(11) . ?
O1 C19 1.228(12) . ?
O2 C19 1.255(13) . ?
N3 H3 0.8800 . ?
N3 C6 1.353(13) . ?
N3 C12 1.421(14) . ?
C6 C7 1.404(14) . ?
C6 C11 1.427(14) . ?
C7 C8 1.321(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.332(15) . ?
C12 C13 1.404(16) . ?
C12 C17 1.379(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.352(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(15) . ?
C17 C18 1.511(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.545(13) . ?
O3 H3C 0.87(2) . ?
O3 H3D 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0(5) 3_666 . ?
N1 Cu1 N2 93.5(4) . . ?
N1 Cu1 N2 93.5(4) 3_666 3_666 ?
N1 Cu1 N2 86.5(4) 3_666 . ?
N1 Cu1 N2 86.5(4) . 3_666 ?
N2 Cu1 N2 180.0 . 3_666 ?
Cu1 N1 H1 106.6 . . ?
C1 N1 Cu1 117.6(7) . . ?
C1 N1 H1 106.6 . . ?
C1 N1 C5 111.9(9) . . ?
C5 N1 Cu1 107.1(7) . . ?
C5 N1 H1 106.6 . . ?
Cu1 N2 H2 107.4 . . ?
C3 N2 Cu1 117.2(7) . . ?
C3 N2 H2 107.4 . . ?
C3 N2 C4 112.6(9) . . ?
C4 N2 Cu1 104.4(6) . . ?
C4 N2 H2 107.4 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.4(9) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.8(10) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N2 C3 C2 112.6(10) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 N2 108.7(10) 3_666 . ?
C5 C4 H4A 109.9 3_666 . ?
C5 C4 H4B 109.9 3_666 . ?
N1 C5 C4 107.7(9) . 3_666 ?
N1 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C4 C5 H5A 110.2 3_666 . ?
C4 C5 H5B 110.2 3_666 . ?
H5A C5 H5B 108.5 . . ?
C6 N3 H3 116.7 . . ?
C6 N3 C12 126.6(10) . . ?
C12 N3 H3 116.7 . . ?
N3 C6 C7 124.1(11) . . ?
N3 C6 C11 122.6(11) . . ?
C7 C6 C11 113.0(10) . . ?
C6 C7 Cl1 114.2(9) . . ?
C8 C7 Cl1 117.5(10) . . ?
C8 C7 C6 128.3(11) . . ?
C7 C8 H8 122.0 . . ?
C7 C8 C9 116.0(12) . . ?
C9 C8 H8 122.0 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(13) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 Cl2 120.7(9) . . ?
C10 C11 Cl2 118.4(10) . . ?
C10 C11 C6 120.8(11) . . ?
C13 C12 N3 120.8(12) . . ?
C17 C12 N3 120.1(11) . . ?
C17 C12 C13 119.0(12) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(14) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(16) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(15) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(14) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.5(13) . . ?
C12 C17 C18 118.8(11) . . ?
C16 C17 C18 121.7(13) . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C17 C18 C19 116.4(10) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
O1 C19 O2 125.8(10) . . ?
O1 C19 C18 118.1(11) . . ?
O2 C19 C18 116.0(11) . . ?
H3C O3 H3D 105(5) . . ?

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
_geom_hbond_publ_flag
N1 H1 O2 1.00 2.09 3.011(12) 152.7 4_576 yes
N2 H2 O1 1.00 2.01 2.968(12) 159.9 2_655 yes
N3 H3 O1 0.88 2.12 2.794(12) 132.8 . yes

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 N1 C1 C2 58.8(11) . . . . ?
Cu1 N1 C5 C4 -40.2(11) . . . 3_666 ?
Cu1 N2 C3 C2 -56.4(12) . . . . ?
Cu1 N2 C4 C5 42.8(10) . . . 3_666 ?
N1 C1 C2 C3 -70.2(14) . . . . ?
C1 N1 C5 C4 -170.4(10) . . . 3_666 ?
C1 C2 C3 N2 69.5(14) . . . . ?
C3 N2 C4 C5 171.1(10) . . . 3_666 ?
C4 N2 C3 C2 -177.6(9) . . . . ?
C5 N1 C1 C2 -176.7(9) . . . . ?
Cl1 C7 C8 C9 -179.4(10) . . . . ?
N3 C6 C7 Cl1 4.2(15) . . . . ?
N3 C6 C7 C8 -176.1(13) . . . . ?
N3 C6 C11 Cl2 -1.3(16) . . . . ?
N3 C6 C11 C10 178.4(11) . . . . ?
N3 C12 C13 C14 -177.5(10) . . . . ?
N3 C12 C17 C16 177.7(9) . . . . ?
N3 C12 C17 C18 -3.8(15) . . . . ?
C6 N3 C12 C13 23.6(16) . . . . ?
C6 N3 C12 C17 -152.2(11) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C7 C6 C11 Cl2 -176.2(8) . . . . ?
C7 C6 C11 C10 3.5(17) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 5(2) . . . . ?
C9 C10 C11 Cl2 174.2(11) . . . . ?
C9 C10 C11 C6 -5(2) . . . . ?
C11 C6 C7 Cl1 179.0(8) . . . . ?
C11 C6 C7 C8 -1.4(18) . . . . ?
C12 N3 C6 C7 -134.1(11) . . . . ?
C12 N3 C6 C11 51.6(17) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C17 C18 C19 -72.0(14) . . . . ?
C13 C12 C17 C16 1.8(16) . . . . ?
C13 C12 C17 C18 -179.7(9) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 -2.3(19) . . . . ?
C15 C16 C17 C12 0.1(17) . . . . ?
C15 C16 C17 C18 -178.4(11) . . . . ?
C16 C17 C18 C19 106.5(13) . . . . ?
C17 C12 C13 C14 -1.6(16) . . . . ?
C17 C18 C19 O1 45.6(16) . . . . ?
C17 C18 C19 O2 -134.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
