# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_dme-45
_database_code_depnum_ccdc_archive 'CCDC 1943934'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H38 Cl4 Cu2 N8 O S2, C2 H5 O'
_chemical_formula_sum            'C36 H43 Cl4 Cu2 N8 O2 S2'
_chemical_formula_weight         952.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N6 Cu Cl2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4862(4)
_cell_length_b                   13.9075(5)
_cell_length_c                   14.5276(5)
_cell_angle_alpha                73.700(3)
_cell_angle_beta                 68.919(3)
_cell_angle_gamma                66.430(4)
_cell_volume                     2129.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.3750
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00   37.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   19.0000 -120.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   28.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00   32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   81.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824  -99.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824  -99.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824   77.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   64.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -130.0000  108.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega  105.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 15 omega   54.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   84.00  156.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  150.0000 72

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 19 omega   32.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   98.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 21 omega   76.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega   59.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 23 omega   69.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 25 omega   95.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega  137.00  168.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 27 omega   66.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 28 omega  109.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  104.00  130.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   52.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   39.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
 32 omega -119.00  -10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -77.0000   90.0000 109

#__ type_ start__ end____ width___ exp.time_
 33 omega  -50.00   32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824   38.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 34 omega -117.00  -18.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 35 omega -115.00  -14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.4824  -57.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 36 omega   18.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824 -125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 37 omega   10.00  119.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       42.4824   77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 38 omega   61.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   15.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 42 omega   86.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 43 omega   88.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  169.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  150.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0361387000
_diffrn_orient_matrix_UB_12      0.0723359000
_diffrn_orient_matrix_UB_13      -0.0935493000
_diffrn_orient_matrix_UB_21      -0.1138251000
_diffrn_orient_matrix_UB_22      0.0714711000
_diffrn_orient_matrix_UB_23      0.0669908000
_diffrn_orient_matrix_UB_31      0.0735864000
_diffrn_orient_matrix_UB_32      0.0681823000
_diffrn_orient_matrix_UB_33      -0.0040551000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7081
_reflns_number_total             8976
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+5.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C0AA(H0AA,H0AB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C22(H22), C30(H30), C21(H21), C20(H20), C19(H19), C7(H7),
 C17(H17), C5(H5), C28(H28), C16(H16), C14(H14), C15(H15), C36(H36)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C11(H11A,H11B,
 H11C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.58767(5) 0.85477(5) 0.49767(4) 0.03167(16) Uani 1 1 d . . . . .
Cu2 Cu 0.13627(5) 0.62467(5) 0.99487(4) 0.03243(16) Uani 1 1 d . . . . .
Cl1 Cl 0.48907(10) 0.98371(9) 0.38902(8) 0.0380(2) Uani 1 1 d . . . . .
Cl4 Cl 0.16374(10) 0.69108(10) 1.10788(8) 0.0413(2) Uani 1 1 d . . . . .
S1 S 0.29802(11) 0.76834(9) 0.86320(8) 0.0402(3) Uani 1 1 d . . . . .
Cl3 Cl 0.12524(11) 0.57855(11) 0.86047(9) 0.0482(3) Uani 1 1 d . . . . .
S2 S 0.76301(12) 0.72381(10) 0.32389(8) 0.0446(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68978(12) 0.72514(11) 0.59911(10) 0.0546(3) Uani 1 1 d . . . . .
N5 N 0.7454(3) 0.8765(3) 0.4061(3) 0.0320(7) Uani 1 1 d . . . . .
N00A N 0.9532(3) 0.7118(3) 0.0314(3) 0.0358(8) Uani 1 1 d . . . . .
N4 N 0.3198(3) 0.5688(3) 0.9371(3) 0.0340(7) Uani 1 1 d . . . . .
N3 N 0.3298(3) 0.7253(3) 0.5592(3) 0.0364(8) Uani 1 1 d . . . . .
N1 N 0.4460(3) 0.8013(3) 0.5620(3) 0.0335(7) Uani 1 1 d . . . . .
N2 N 0.4197(3) 0.7639(3) 0.5024(3) 0.0375(8) Uani 1 1 d . . . . .
N00G N 0.7990(3) 0.8385(3) -0.0019(3) 0.0391(8) Uani 1 1 d . . . . .
N00H N 0.9142(3) 0.7808(3) -0.0421(3) 0.0397(9) Uani 1 1 d . . . . .
C24 C 0.8630(4) 0.7252(4) 0.1194(3) 0.0350(9) Uani 1 1 d . . . . .
C2 C 0.3738(4) 0.7862(4) 0.6578(3) 0.0343(9) Uani 1 1 d . . . . .
C18 C 0.8120(4) 0.8247(3) 0.3271(3) 0.0335(8) Uani 1 1 d . . . . .
C1 C 0.2989(4) 0.7379(4) 0.6549(3) 0.0376(9) Uani 1 1 d . . . . .
H1 H 0.2390 0.7180 0.7082 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2969(4) 0.5736(4) 0.5362(3) 0.0400(10) Uani 1 1 d . . . . .
C13 C 0.3822(4) 0.6314(4) 0.8730(3) 0.0356(9) Uani 1 1 d . . . . .
C25 C 0.7641(4) 0.8062(4) 0.0980(4) 0.0413(10) Uani 1 1 d . . . . .
H25 H 0.6886 0.8335 0.1425 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7776(4) 0.9507(4) 0.4193(4) 0.0414(10) Uani 1 1 d . . . . .
H22 H 0.7318 0.9850 0.4746 0.050 Uiso 1 1 calc R . . . .
C32 C 0.7353(4) 0.9315(4) -0.0601(4) 0.0404(10) Uani 1 1 d . . . . .
C3 C 0.2759(4) 0.6832(4) 0.5142(3) 0.0383(9) Uani 1 1 d . . . . .
C23 C 0.8760(4) 0.6605(4) 0.2186(3) 0.0388(10) Uani 1 1 d . . . . .
H23A H 0.9567 0.6476 0.2225 0.047 Uiso 1 1 calc R . . . .
H23B H 0.8689 0.5921 0.2236 0.047 Uiso 1 1 calc R . . . .
C27 C 0.6541(4) 0.9272(4) -0.1017(4) 0.0441(11) Uani 1 1 d . . . . .
C30 C 0.6989(4) 1.1152(4) -0.1271(4) 0.0436(10) Uani 1 1 d . . . . .
H30 H 0.7143 1.1778 -0.1362 0.052 Uiso 1 1 calc R . . . .
C4 C 0.2077(5) 0.7520(4) 0.4505(4) 0.0426(10) Uani 1 1 d . . . . .
C31 C 0.7587(4) 1.0250(4) -0.0711(4) 0.0407(10) Uani 1 1 d . . . . .
C0AA C 0.3804(5) 0.8220(4) 0.7420(3) 0.0393(10) Uani 1 1 d . . . . .
H0AA H 0.3475 0.8990 0.7334 0.047 Uiso 1 1 calc R . . . .
H0AB H 0.4651 0.8008 0.7400 0.047 Uiso 1 1 calc R . . . .
C21 C 0.8769(4) 0.9792(4) 0.3540(4) 0.0474(11) Uani 1 1 d . . . . .
H21 H 0.8984 1.0306 0.3655 0.057 Uiso 1 1 calc R . . . .
C20 C 0.9428(4) 0.9287(4) 0.2711(4) 0.0470(11) Uani 1 1 d . . . . .
H20 H 1.0082 0.9474 0.2247 0.056 Uiso 1 1 calc R . . . .
C19 C 0.9107(4) 0.8506(4) 0.2579(4) 0.0423(10) Uani 1 1 d . . . . .
H19 H 0.9550 0.8155 0.2030 0.051 Uiso 1 1 calc R . . . .
C29 C 0.6161(4) 1.1147(4) -0.1702(4) 0.0452(11) Uani 1 1 d . . . . .
C7 C 0.2428(5) 0.5355(4) 0.4921(4) 0.0451(11) Uani 1 1 d . . . . .
H7 H 0.2542 0.4632 0.5055 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3795(5) 0.4641(4) 0.9571(4) 0.0454(11) Uani 1 1 d . . . . .
H17 H 0.3366 0.4211 1.0030 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1567(5) 0.7089(4) 0.4084(4) 0.0492(12) Uani 1 1 d . . . . .
H5 H 0.1106 0.7535 0.3652 0.059 Uiso 1 1 calc R . . . .
C6 C 0.1724(5) 0.6017(4) 0.4288(4) 0.0466(11) Uani 1 1 d . . . . .
C28 C 0.5950(5) 1.0198(5) -0.1570(4) 0.0484(12) Uani 1 1 d . . . . .
H28 H 0.5402 1.0184 -0.1859 0.058 Uiso 1 1 calc R . . . .
C10 C 0.3709(5) 0.4995(4) 0.6071(4) 0.0489(12) Uani 1 1 d . . . . .
H10A H 0.4418 0.5180 0.5942 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.3954 0.4275 0.5970 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.3222 0.5061 0.6748 0.073 Uiso 1 1 calc GR . . . .
C16 C 0.5011(5) 0.4181(5) 0.9125(5) 0.0571(14) Uani 1 1 d . . . . .
H16 H 0.5407 0.3459 0.9291 0.069 Uiso 1 1 calc R . . . .
C14 C 0.5042(5) 0.5888(5) 0.8227(4) 0.0527(13) Uani 1 1 d . . . . .
H14 H 0.5458 0.6325 0.7761 0.063 Uiso 1 1 calc R . . . .
C9 C 0.1846(6) 0.8707(4) 0.4285(5) 0.0554(13) Uani 1 1 d . . . . .
H9A H 0.1320 0.9015 0.4873 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.1467 0.9024 0.3753 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.2606 0.8833 0.4090 0.083 Uiso 1 1 calc GR . . . .
C33 C 0.8461(5) 1.0254(5) -0.0217(4) 0.0523(12) Uani 1 1 d . . . . .
H33A H 0.8102 1.0187 0.0494 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.8634 1.0908 -0.0460 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.9204 0.9668 -0.0369 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.5625(5) 0.4819(5) 0.8424(5) 0.0627(16) Uani 1 1 d . . . . .
H15 H 0.6439 0.4523 0.8084 0.075 Uiso 1 1 calc R . . . .
C11 C 0.1107(7) 0.5591(5) 0.3844(5) 0.0638(16) Uani 1 1 d . . . . .
H11A H 0.1284 0.4842 0.4076 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.1403 0.5717 0.3128 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.0243 0.5946 0.4046 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.5500(6) 1.2133(5) -0.2299(5) 0.0593(14) Uani 1 1 d . . . . .
H35A H 0.4729 1.2492 -0.1871 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.5371 1.1943 -0.2827 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.5979 1.2595 -0.2580 0.089 Uiso 1 1 calc GR . . . .
O2 O 0.1364(8) 0.3436(7) 1.2695(5) 0.126(3) Uani 1 1 d . . . . .
H2 H 0.1050 0.3977 1.2344 0.188 Uiso 1 1 calc GR . . . .
C34 C 0.6269(7) 0.8253(5) -0.0867(6) 0.0673(17) Uani 1 1 d . . . . .
H34A H 0.7021 0.7673 -0.1005 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.5815 0.8337 -0.1312 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.5802 0.8108 -0.0188 0.101 Uiso 1 1 calc GR . . . .
C36 C 0.0482(9) 0.2942(11) 1.3289(8) 0.120(4) Uani 1 1 d . . . . .
H36 H -0.0280 0.3308 1.3673 0.143 Uiso 1 1 calc R . . . .
C37 C 0.0878(14) 0.1793(11) 1.3247(11) 0.167(7) Uani 1 1 d . . . . .
H37A H 0.0438 0.1688 1.2881 0.250 Uiso 1 1 calc GR . . . .
H37B H 0.0716 0.1405 1.3913 0.250 Uiso 1 1 calc GR . . . .
H37C H 0.1734 0.1541 1.2918 0.250 Uiso 1 1 calc GR . . . .
O1 O 0.1148(4) 0.4721(3) 1.0946(3) 0.0577(10) Uani 1 1 d . . . . .
H1A H 0.1805 0.4201 1.0789 0.086 Uiso 1 1 d GR . . . .
H1B H 0.0617 0.4571 1.0824 0.086 Uiso 1 1 d GR . . . .


_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 Cl1 2.2948(12) . ?
Cu1 Cl2 2.2515(13) . ?
Cu1 N5 2.026(3) . ?
Cu1 N1 2.007(4) . ?
Cu2 Cl4 2.2751(13) . ?
Cu2 Cl3 2.2825(13) . ?
Cu2 N00A 2.062(4) 1_456 ?
Cu2 N4 2.029(4) . ?
Cu2 O1 2.264(4) . ?
S1 C13 1.762(5) . ?
S1 C0AA 1.814(4) . ?
S2 C18 1.758(5) . ?
S2 C23 1.821(4) . ?
N5 C18 1.350(5) . ?
N5 C22 1.328(6) . ?
N00A Cu2 2.062(4) 1_654 ?
N00A N00H 1.312(5) . ?
N00A C24 1.366(5) . ?
N4 C13 1.341(6) . ?
N4 C17 1.345(6) . ?
N3 N2 1.341(5) . ?
N3 C1 1.346(6) . ?
N3 C3 1.438(6) . ?
N1 N2 1.312(5) . ?
N1 C2 1.370(5) . ?
N00G N00H 1.337(5) . ?
N00G C25 1.353(6) . ?
N00G C32 1.438(6) . ?
C24 C25 1.364(7) . ?
C24 C23 1.496(6) . ?
C2 C1 1.369(6) . ?
C2 C0AA 1.482(6) . ?
C18 C19 1.386(6) . ?
C1 H1 0.9300 . ?
C8 C3 1.401(7) . ?
C8 C7 1.391(7) . ?
C8 C10 1.517(7) . ?
C13 C14 1.388(6) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.389(7) . ?
C32 C27 1.382(7) . ?
C32 C31 1.399(7) . ?
C3 C4 1.384(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 C28 1.390(7) . ?
C27 C34 1.525(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C30 C29 1.391(7) . ?
C4 C5 1.391(7) . ?
C4 C9 1.516(7) . ?
C31 C33 1.509(7) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.386(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(7) . ?
C19 H19 0.9300 . ?
C29 C28 1.395(8) . ?
C29 C35 1.502(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 C11 1.515(7) . ?
C28 H28 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.374(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O2 H2 0.8200 . ?
O2 C36 1.420(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.485(17) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1 H1A 0.8546 . ?
O1 H1B 0.8547 . ?

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
Cl2 Cu1 Cl1 177.74(5) . . ?
N5 Cu1 Cl1 88.17(11) . . ?
N5 Cu1 Cl2 90.35(11) . . ?
N1 Cu1 Cl1 91.77(11) . . ?
N1 Cu1 Cl2 89.13(11) . . ?
N1 Cu1 N5 162.83(15) . . ?
Cl4 Cu2 Cl3 169.64(5) . . ?
N00A Cu2 Cl4 90.73(11) 1_456 . ?
N00A Cu2 Cl3 91.94(11) 1_456 . ?
N00A Cu2 O1 95.49(15) 1_456 . ?
N4 Cu2 Cl4 88.69(11) . . ?
N4 Cu2 Cl3 86.48(11) . . ?
N4 Cu2 N00A 167.19(16) . 1_456 ?
N4 Cu2 O1 97.28(15) . . ?
O1 Cu2 Cl4 97.19(12) . . ?
O1 Cu2 Cl3 92.52(12) . . ?
C13 S1 C0AA 102.7(2) . . ?
C18 S2 C23 104.4(2) . . ?
C18 N5 Cu1 121.8(3) . . ?
C22 N5 Cu1 118.5(3) . . ?
C22 N5 C18 119.5(4) . . ?
N00H N00A Cu2 115.4(3) . 1_654 ?
N00H N00A C24 109.9(4) . . ?
C24 N00A Cu2 134.0(3) . 1_654 ?
C13 N4 Cu2 122.0(3) . . ?
C13 N4 C17 118.8(4) . . ?
C17 N4 Cu2 119.0(3) . . ?
N2 N3 C1 110.9(4) . . ?
N2 N3 C3 120.1(4) . . ?
C1 N3 C3 128.9(4) . . ?
N2 N1 Cu1 114.9(3) . . ?
N2 N1 C2 110.2(4) . . ?
C2 N1 Cu1 134.7(3) . . ?
N1 N2 N3 106.5(3) . . ?
N00H N00G C25 110.8(4) . . ?
N00H N00G C32 120.6(4) . . ?
C25 N00G C32 127.8(4) . . ?
N00A N00H N00G 106.7(3) . . ?
N00A C24 C23 124.4(4) . . ?
C25 C24 N00A 107.1(4) . . ?
C25 C24 C23 128.5(4) . . ?
N1 C2 C0AA 122.9(4) . . ?
C1 C2 N1 106.5(4) . . ?
C1 C2 C0AA 130.5(4) . . ?
N5 C18 S2 114.0(3) . . ?
N5 C18 C19 121.0(4) . . ?
C19 C18 S2 125.0(4) . . ?
N3 C1 C2 105.8(4) . . ?
N3 C1 H1 127.1 . . ?
C2 C1 H1 127.1 . . ?
C3 C8 C10 122.5(4) . . ?
C7 C8 C3 116.6(4) . . ?
C7 C8 C10 120.9(5) . . ?
N4 C13 S1 114.5(3) . . ?
N4 C13 C14 121.0(5) . . ?
C14 C13 S1 124.5(4) . . ?
N00G C25 C24 105.4(4) . . ?
N00G C25 H25 127.3 . . ?
C24 C25 H25 127.3 . . ?
N5 C22 H22 118.7 . . ?
N5 C22 C21 122.6(4) . . ?
C21 C22 H22 118.7 . . ?
C27 C32 N00G 120.6(5) . . ?
C27 C32 C31 122.4(5) . . ?
C31 C32 N00G 117.0(4) . . ?
C8 C3 N3 118.0(4) . . ?
C4 C3 N3 118.8(4) . . ?
C4 C3 C8 123.2(4) . . ?
S2 C23 H23A 108.9 . . ?
S2 C23 H23B 108.9 . . ?
C24 C23 S2 113.3(3) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C32 C27 C28 117.9(5) . . ?
C32 C27 C34 121.8(5) . . ?
C28 C27 C34 120.3(5) . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C9 122.5(5) . . ?
C5 C4 C9 120.0(5) . . ?
C32 C31 C33 119.9(5) . . ?
C30 C31 C32 118.0(5) . . ?
C30 C31 C33 122.1(5) . . ?
S1 C0AA H0AA 108.9 . . ?
S1 C0AA H0AB 108.9 . . ?
C2 C0AA S1 113.2(3) . . ?
C2 C0AA H0AA 108.9 . . ?
C2 C0AA H0AB 108.9 . . ?
H0AA C0AA H0AB 107.7 . . ?
C22 C21 H21 121.0 . . ?
C20 C21 C22 118.0(5) . . ?
C20 C21 H21 121.0 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C30 C29 C28 118.5(5) . . ?
C30 C29 C35 121.4(5) . . ?
C28 C29 C35 120.0(5) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(5) . . ?
C6 C7 H7 118.9 . . ?
N4 C17 H17 118.6 . . ?
N4 C17 C16 122.8(5) . . ?
C16 C17 H17 118.6 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C11 121.4(5) . . ?
C5 C6 C7 118.6(5) . . ?
C5 C6 C11 119.9(5) . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.0(5) . . ?
C15 C16 H16 121.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O2 H2 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C36 H36 122.8 . . ?
O2 C36 C37 114.4(10) . . ?
C37 C36 H36 122.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cu2 O1 H1A 109.8 . . ?
Cu2 O1 H1B 109.3 . . ?
H1A O1 H1B 104.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
