# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_20161129-2-90
_database_code_depnum_ccdc_archive 'CCDC 1548878'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C76 H66 Cl8 Cu4 N6 O12 S2, 2(C3 H6 N O), 2(C2 H3 N)'
_chemical_formula_sum            'C86 H84 Cl8 Cu4 N10 O14 S2'
_chemical_formula_weight         2083.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cl Cu N O S'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1514(3)
_cell_length_b                   12.63396(19)
_cell_length_c                   21.6626(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.2803(15)
_cell_angle_gamma                90
_cell_volume                     4645.13(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1520
_cell_measurement_theta_min      4.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63163
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9767
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -38.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -99.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   56.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327   77.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   72.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  178.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327 -178.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   21.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327   57.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   45.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -99.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   81.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega  121.00  169.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   76.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 15 omega   43.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   53.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   86.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   97.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega   89.00  171.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0463711000
_diffrn_orient_matrix_UB_12      0.1016130000
_diffrn_orient_matrix_UB_13      0.0204145000
_diffrn_orient_matrix_UB_21      0.0738119000
_diffrn_orient_matrix_UB_22      -0.0473404000
_diffrn_orient_matrix_UB_23      -0.0223633000
_diffrn_orient_matrix_UB_31      -0.0252542000
_diffrn_orient_matrix_UB_32      0.0480264000
_diffrn_orient_matrix_UB_33      -0.0651814000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                7095
_reflns_number_total             8987
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1358
_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 C(H,H,H,H,H,H) groups, All N(H) groups, All O(H)
  groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.02
 H3-N3
 0.85 with sigma of 0.02
 N2-H2A
 0.85 with sigma of 0.02
3. Others
 Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(N4A)=Sof(C40A)=1-FVAR(1)
 Sof(N4)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=FVAR(1)
4.a Riding coordinates:
 C39(H39A,H39B,H39C), C39(H39D,H39E,H39F)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2B), C3(H3A), C4(H4), C5(H5), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31),
  C35(H35), C36(H36), C37(H37), C44(H44)
4.d X=CH2 refined with riding coordinates:
 C43(H43A,H43B)
4.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C41(H41A,H41B,H41C)
;
_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 0.07197(2) 0.56853(3) 0.51418(2) 0.03329(11) Uani 1 1 d . . . . .
O2 O 0.02305(10) 0.44436(14) 0.54944(8) 0.0317(4) Uani 1 1 d D . . . .
Cu2 Cu 0.10442(2) 0.33538(3) 0.54498(2) 0.03754(12) Uani 1 1 d . . . . .
Cl1 Cl 0.37988(8) 0.98448(10) 0.55164(8) 0.0950(4) Uani 1 1 d . . . . .
Cl2 Cl 0.30861(7) 0.56981(8) 0.51216(6) 0.0726(3) Uani 1 1 d . . . . .
Cl3 Cl 0.36946(7) 0.28249(11) 0.56812(6) 0.0859(3) Uani 1 1 d . . . . .
Cl4 Cl 0.48757(7) 0.55869(10) 0.74727(6) 0.0796(3) Uani 1 1 d . . . . .
S1 S 0.06637(5) 0.23130(6) 0.62790(4) 0.04639(18) Uani 1 1 d . . . . .
O1 O 0.12840(13) 0.41656(17) 0.47458(10) 0.0459(5) Uani 1 1 d . . . . .
H2 H 0.016(3) 0.452(4) 0.5864(11) 0.069 Uiso 1 1 d DR . . . .
O3 O 0.11382(12) 0.69724(15) 0.48067(10) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.01284(13) 0.76958(18) 0.51889(12) 0.0533(5) Uani 1 1 d . . . . .
O5 O 0.14169(12) 0.59725(16) 0.59111(10) 0.0441(5) Uani 1 1 d . . . . .
O6 O 0.19119(12) 0.43529(16) 0.61148(10) 0.0434(5) Uani 1 1 d . . . . .
N1 N 0.17506(15) 0.21961(19) 0.53070(13) 0.0447(6) Uani 1 1 d . . . . .
N2 N 0.27024(17) 0.8005(2) 0.51135(15) 0.0515(6) Uani 1 1 d D . . . .
H2A H 0.239(2) 0.749(3) 0.509(2) 0.077 Uiso 1 1 d DR . . . .
N3 N 0.35709(16) 0.4433(3) 0.66611(13) 0.0504(6) Uani 1 1 d D . . . .
H3 H 0.323(2) 0.432(4) 0.6363(16) 0.076 Uiso 1 1 d DR . . . .
C1 C 0.17561(17) 0.3906(3) 0.43494(14) 0.0441(6) Uani 1 1 d . . . . .
C2 C 0.1870(2) 0.4619(3) 0.38756(18) 0.0607(9) Uani 1 1 d . . . . .
H2B H 0.1622 0.5275 0.3858 0.073 Uiso 1 1 calc R . . . .
C3 C 0.2343(3) 0.4365(4) 0.3436(2) 0.0759(12) Uani 1 1 d . . . . .
H3A H 0.2402 0.4848 0.3121 0.091 Uiso 1 1 calc R . . . .
C4 C 0.2731(3) 0.3412(4) 0.3452(2) 0.0815(13) Uani 1 1 d . . . . .
H4 H 0.3053 0.3254 0.3154 0.098 Uiso 1 1 calc R . . . .
C5 C 0.2641(2) 0.2703(4) 0.3908(2) 0.0704(11) Uani 1 1 d . . . . .
H5 H 0.2905 0.2059 0.3917 0.085 Uiso 1 1 calc R . . . .
C6 C 0.21585(19) 0.2915(3) 0.43655(17) 0.0507(7) Uani 1 1 d . . . . .
C7 C 0.21219(18) 0.2139(3) 0.48367(18) 0.0509(8) Uani 1 1 d . . . . .
H7 H 0.2401 0.1517 0.4798 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1863(2) 0.1349(3) 0.5775(2) 0.0590(9) Uani 1 1 d . . . . .
H8A H 0.2260 0.1561 0.6117 0.071 Uiso 1 1 calc R . . . .
H8B H 0.2047 0.0714 0.5589 0.071 Uiso 1 1 calc R . . . .
C9 C 0.1096(2) 0.1116(2) 0.6019(2) 0.0573(9) Uani 1 1 d . . . . .
H9A H 0.1194 0.0621 0.6364 0.069 Uiso 1 1 calc R . . . .
H9B H 0.0729 0.0788 0.5692 0.069 Uiso 1 1 calc R . . . .
C10 C 0.1324(3) 0.2632(4) 0.69810(19) 0.0789(13) Uani 1 1 d . . . . .
H10A H 0.1319 0.2068 0.7278 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.1156 0.3276 0.7156 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.1848 0.2720 0.6883 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.07570(17) 0.7759(2) 0.49816(13) 0.0387(6) Uani 1 1 d . . . . .
C12 C 0.11358(18) 0.8854(2) 0.49611(16) 0.0458(7) Uani 1 1 d . . . . .
H12A H 0.0715 0.9370 0.4881 0.055 Uiso 1 1 calc R . . . .
H12B H 0.1417 0.9003 0.5373 0.055 Uiso 1 1 calc R . . . .
C13 C 0.16955(19) 0.9043(2) 0.44973(15) 0.0468(7) Uani 1 1 d . . . . .
C14 C 0.1463(3) 0.9682(3) 0.3980(2) 0.0655(10) Uani 1 1 d . . . . .
H14 H 0.0952 0.9949 0.3914 0.079 Uiso 1 1 calc R . . . .
C15 C 0.1972(3) 0.9930(4) 0.3563(2) 0.0811(13) Uani 1 1 d . . . . .
H15 H 0.1805 1.0359 0.3220 0.097 Uiso 1 1 calc R . . . .
C16 C 0.2722(3) 0.9541(4) 0.3657(2) 0.0849(14) Uani 1 1 d . . . . .
H16 H 0.3068 0.9713 0.3379 0.102 Uiso 1 1 calc R . . . .
C17 C 0.2973(3) 0.8894(4) 0.4162(2) 0.0682(10) Uani 1 1 d . . . . .
H17 H 0.3483 0.8624 0.4217 0.082 Uiso 1 1 calc R . . . .
C18 C 0.2466(2) 0.8644(3) 0.45875(16) 0.0492(7) Uani 1 1 d . . . . .
C19 C 0.34877(19) 0.7742(3) 0.53157(16) 0.0506(7) Uani 1 1 d . . . . .
C20 C 0.4060(2) 0.8509(4) 0.5516(2) 0.0692(10) Uani 1 1 d . . . . .
C21 C 0.4830(3) 0.8243(5) 0.5729(3) 0.0895(15) Uani 1 1 d . . . . .
H21 H 0.5199 0.8773 0.5844 0.107 Uiso 1 1 calc R . . . .
C22 C 0.5053(3) 0.7211(5) 0.5773(3) 0.0923(16) Uani 1 1 d . . . . .
H22 H 0.5572 0.7037 0.5926 0.111 Uiso 1 1 calc R . . . .
C23 C 0.4516(2) 0.6417(4) 0.5592(2) 0.0749(12) Uani 1 1 d . . . . .
H23 H 0.4668 0.5711 0.5622 0.090 Uiso 1 1 calc R . . . .
C24 C 0.3745(2) 0.6692(3) 0.53657(17) 0.0537(8) Uani 1 1 d . . . . .
C25 C 0.18300(16) 0.5295(2) 0.62448(13) 0.0384(6) Uani 1 1 d . . . . .
C26 C 0.2275(2) 0.5740(2) 0.68532(15) 0.0480(7) Uani 1 1 d . . . . .
H26A H 0.2701 0.6183 0.6752 0.058 Uiso 1 1 calc R . . . .
H26B H 0.1919 0.6189 0.7045 0.058 Uiso 1 1 calc R . . . .
C27 C 0.26154(17) 0.4922(2) 0.73247(13) 0.0414(6) Uani 1 1 d . . . . .
C28 C 0.22881(19) 0.4758(3) 0.78677(15) 0.0508(7) Uani 1 1 d . . . . .
H28 H 0.1848 0.5149 0.7935 0.061 Uiso 1 1 calc R . . . .
C29 C 0.2603(2) 0.4027(3) 0.83119(15) 0.0553(8) Uani 1 1 d . . . . .
H29 H 0.2372 0.3924 0.8670 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3254(2) 0.3457(3) 0.82204(16) 0.0531(8) Uani 1 1 d . . . . .
H30 H 0.3477 0.2980 0.8522 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3582(2) 0.3593(3) 0.76774(15) 0.0497(7) Uani 1 1 d . . . . .
H31 H 0.4019 0.3194 0.7613 0.060 Uiso 1 1 calc R . . . .
C32 C 0.32654(17) 0.4319(2) 0.72282(13) 0.0404(6) Uani 1 1 d . . . . .
C33 C 0.43288(18) 0.4168(3) 0.65768(14) 0.0452(6) Uani 1 1 d . . . . .
C34 C 0.4486(2) 0.3456(3) 0.61191(16) 0.0518(7) Uani 1 1 d . . . . .
C35 C 0.5235(2) 0.3242(4) 0.59910(19) 0.0650(10) Uani 1 1 d . . . . .
H35 H 0.5309 0.2766 0.5677 0.078 Uiso 1 1 calc R . . . .
C36 C 0.5869(2) 0.3737(4) 0.6330(2) 0.0743(12) Uani 1 1 d . . . . .
H36 H 0.6376 0.3597 0.6249 0.089 Uiso 1 1 calc R . . . .
C37 C 0.5750(2) 0.4443(4) 0.6791(2) 0.0680(11) Uani 1 1 d . . . . .
H37 H 0.6178 0.4775 0.7025 0.082 Uiso 1 1 calc R . . . .
C38 C 0.4996(2) 0.4657(3) 0.69080(16) 0.0532(7) Uani 1 1 d . . . . .
O7 O 0.4865(2) -0.0045(3) 0.82891(14) 0.0841(9) Uani 1 1 d . . . . .
N5 N 0.5263(3) 0.1536(6) 0.7923(3) 0.141(3) Uani 1 1 d . . . . .
C41 C 0.5583(4) 0.2626(7) 0.8132(6) 0.218(7) Uani 1 1 d . . . . .
H41A H 0.5400 0.2816 0.8516 0.328 Uiso 1 1 calc GR . . . .
H41B H 0.5401 0.3140 0.7818 0.328 Uiso 1 1 calc GR . . . .
H41C H 0.6148 0.2608 0.8195 0.328 Uiso 1 1 calc GR . . . .
C43 C 0.5287(7) 0.1196(11) 0.7324(4) 0.227(7) Uani 1 1 d . . . . .
H43A H 0.5163 0.0498 0.7214 0.273 Uiso 1 1 calc R . . . .
H43B H 0.5428 0.1664 0.7028 0.273 Uiso 1 1 calc R . . . .
C44 C 0.5069(3) 0.0910(5) 0.8353(3) 0.0948(18) Uani 1 1 d . . . . .
H44 H 0.5083 0.1198 0.8750 0.114 Uiso 1 1 calc R . . . .
N4 N 0.1229(12) 0.6273(9) 0.2153(7) 0.173(8) Uani 0.631(17) 1 d . . P A 1
C39 C 0.1236(5) 0.7236(5) 0.3168(4) 0.129(3) Uani 1 1 d . . . . .
H39A H 0.0977 0.7899 0.3065 0.193 Uiso 0.631(17) 1 d R . P A 1
H39B H 0.0923 0.6814 0.3407 0.193 Uiso 0.631(17) 1 d R . P A 1
H39C H 0.1743 0.7362 0.3407 0.193 Uiso 0.631(17) 1 d R . P A 1
H39D H 0.0809 0.7438 0.2853 0.193 Uiso 0.369(17) 1 d R . P A 2
H39E H 0.1062 0.6687 0.3423 0.193 Uiso 0.369(17) 1 d R . P A 2
H39F H 0.1405 0.7837 0.3423 0.193 Uiso 0.369(17) 1 d R . P A 2
C40 C 0.1295(13) 0.6710(8) 0.2619(7) 0.103(4) Uani 0.631(17) 1 d . . P A 1
N4A N 0.2296(18) 0.6492(16) 0.2574(10) 0.167(14) Uani 0.369(17) 1 d . . P A 2
C40A C 0.1837(19) 0.6805(19) 0.2856(10) 0.103(7) Uani 0.369(17) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 3.0057(7) 3_566 ?
Cu1 O2 1.9836(18) 3_566 ?
Cu1 O2 1.9831(18) . ?
Cu1 Cu2 3.0536(5) . ?
Cu1 O1 2.366(2) . ?
Cu1 O3 1.9586(19) . ?
Cu1 O5 1.940(2) . ?
O2 Cu1 1.9837(18) 3_566 ?
O2 Cu2 1.9728(18) . ?
Cu2 S1 2.3914(9) . ?
Cu2 O1 1.931(2) . ?
Cu2 O6 2.295(2) . ?
Cu2 N1 1.952(2) . ?
Cl1 C20 1.746(5) . ?
Cl2 C24 1.721(4) . ?
Cl3 C34 1.734(4) . ?
Cl4 C38 1.730(4) . ?
S1 C9 1.810(4) . ?
S1 C10 1.806(4) . ?
O1 C1 1.304(4) . ?
O3 C11 1.276(4) . ?
O4 C11 1.229(4) . ?
O5 C25 1.269(3) . ?
O6 C25 1.236(4) . ?
N1 C7 1.279(5) . ?
N1 C8 1.467(4) . ?
N2 C18 1.408(5) . ?
N2 C19 1.395(4) . ?
N3 C32 1.411(4) . ?
N3 C33 1.380(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.427(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.374(7) . ?
C4 C5 1.359(7) . ?
C5 C6 1.405(5) . ?
C6 C7 1.424(5) . ?
C8 C9 1.516(5) . ?
C11 C12 1.533(4) . ?
C12 C13 1.505(5) . ?
C13 C14 1.392(5) . ?
C13 C18 1.401(5) . ?
C14 C15 1.380(7) . ?
C15 C16 1.365(8) . ?
C16 C17 1.384(7) . ?
C17 C18 1.392(5) . ?
C19 C20 1.403(5) . ?
C19 C24 1.397(5) . ?
C20 C21 1.376(6) . ?
C21 C22 1.359(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.387(5) . ?
C25 C26 1.531(4) . ?
C26 C27 1.510(4) . ?
C27 C28 1.390(5) . ?
C27 C32 1.391(4) . ?
C28 C29 1.386(5) . ?
C29 C30 1.367(6) . ?
C30 C31 1.386(5) . ?
C31 C32 1.389(4) . ?
C33 C34 1.394(5) . ?
C33 C38 1.403(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.373(6) . ?
C36 C37 1.376(7) . ?
C37 C38 1.380(5) . ?
O7 C44 1.258(7) . ?
N5 C41 1.527(13) . ?
N5 C43 1.374(13) . ?
N5 C44 1.301(6) . ?
N4 C40 1.142(16) . ?
C39 C40 1.377(14) . ?
C39 C40A 1.42(2) . ?
N4A C40A 1.14(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
Cu1 Cu1 Cu2 66.887(15) 3_566 . ?
O2 Cu1 Cu1 40.74(5) . 3_566 ?
O2 Cu1 Cu1 40.73(5) 3_566 3_566 ?
O2 Cu1 O2 81.47(8) . 3_566 ?
O2 Cu1 Cu2 100.27(5) 3_566 . ?
O2 Cu1 Cu2 39.35(5) . . ?
O2 Cu1 O1 91.12(8) 3_566 . ?
O2 Cu1 O1 73.48(7) . . ?
O1 Cu1 Cu1 79.93(6) . 3_566 ?
O1 Cu1 Cu2 39.22(5) . . ?
O3 Cu1 Cu1 137.44(6) . 3_566 ?
O3 Cu1 O2 175.87(8) . . ?
O3 Cu1 O2 96.83(8) . 3_566 ?
O3 Cu1 Cu2 144.77(6) . . ?
O3 Cu1 O1 110.39(8) . . ?
O5 Cu1 Cu1 132.05(7) . 3_566 ?
O5 Cu1 O2 162.77(9) . 3_566 ?
O5 Cu1 O2 93.43(8) . . ?
O5 Cu1 Cu2 85.55(6) . . ?
O5 Cu1 O1 103.27(9) . . ?
O5 Cu1 O3 87.12(9) . . ?
Cu1 O2 Cu1 98.53(8) . 3_566 ?
Cu2 O2 Cu1 115.15(9) . 3_566 ?
Cu2 O2 Cu1 101.05(8) . . ?
O2 Cu2 Cu1 39.60(5) . . ?
O2 Cu2 S1 94.33(6) . . ?
O2 Cu2 O6 89.13(7) . . ?
S1 Cu2 Cu1 129.32(2) . . ?
O1 Cu2 Cu1 50.79(6) . . ?
O1 Cu2 O2 84.29(8) . . ?
O1 Cu2 S1 176.04(7) . . ?
O1 Cu2 O6 90.63(9) . . ?
O1 Cu2 N1 93.74(11) . . ?
O6 Cu2 Cu1 71.81(5) . . ?
O6 Cu2 S1 93.06(6) . . ?
N1 Cu2 Cu1 141.80(8) . . ?
N1 Cu2 O2 172.00(10) . . ?
N1 Cu2 S1 87.12(9) . . ?
N1 Cu2 O6 98.66(9) . . ?
C9 S1 Cu2 93.31(13) . . ?
C10 S1 Cu2 107.70(14) . . ?
C10 S1 C9 102.3(2) . . ?
Cu2 O1 Cu1 89.99(8) . . ?
C1 O1 Cu1 140.2(2) . . ?
C1 O1 Cu2 127.6(2) . . ?
C11 O3 Cu1 107.78(18) . . ?
C25 O5 Cu1 126.01(18) . . ?
C25 O6 Cu2 126.03(18) . . ?
C7 N1 Cu2 124.1(2) . . ?
C7 N1 C8 118.5(3) . . ?
C8 N1 Cu2 117.4(2) . . ?
C19 N2 C18 122.9(3) . . ?
C33 N3 C32 124.4(3) . . ?
O1 C1 C2 119.1(3) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C3 C2 121.2(4) . . ?
C5 C4 C3 119.4(4) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 117.7(3) . . ?
C7 C6 C1 123.4(3) . . ?
N1 C7 C6 127.6(3) . . ?
N1 C8 C9 110.4(3) . . ?
C8 C9 S1 111.2(2) . . ?
O3 C11 C12 117.2(3) . . ?
O4 C11 O3 124.9(3) . . ?
O4 C11 C12 117.8(3) . . ?
C13 C12 C11 118.4(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C18 118.4(3) . . ?
C18 C13 C12 121.9(3) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C15 C14 119.4(4) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C18 120.3(4) . . ?
C13 C18 N2 118.4(3) . . ?
C17 C18 N2 122.1(3) . . ?
C17 C18 C13 119.5(3) . . ?
N2 C19 C20 122.2(3) . . ?
N2 C19 C24 122.0(3) . . ?
C24 C19 C20 115.6(3) . . ?
C19 C20 Cl1 120.0(3) . . ?
C21 C20 Cl1 118.0(4) . . ?
C21 C20 C19 122.0(4) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 C23 120.5(4) . . ?
C22 C23 C24 118.8(4) . . ?
C19 C24 Cl2 118.9(3) . . ?
C23 C24 Cl2 118.4(3) . . ?
C23 C24 C19 122.7(4) . . ?
O5 C25 C26 114.3(2) . . ?
O6 C25 O5 126.3(3) . . ?
O6 C25 C26 119.4(2) . . ?
C27 C26 C25 115.3(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 C32 118.4(3) . . ?
C32 C27 C26 120.9(3) . . ?
C29 C28 C27 121.5(3) . . ?
C30 C29 C28 119.7(3) . . ?
C29 C30 C31 119.8(3) . . ?
C30 C31 C32 120.7(3) . . ?
C27 C32 N3 118.8(3) . . ?
C31 C32 N3 121.4(3) . . ?
C31 C32 C27 119.8(3) . . ?
N3 C33 C34 122.2(3) . . ?
N3 C33 C38 122.7(3) . . ?
C34 C33 C38 114.8(3) . . ?
C33 C34 Cl3 118.0(3) . . ?
C35 C34 Cl3 118.6(3) . . ?
C35 C34 C33 123.4(3) . . ?
C36 C35 C34 119.5(4) . . ?
C35 C36 C37 119.7(4) . . ?
C36 C37 C38 120.1(4) . . ?
C33 C38 Cl4 119.2(3) . . ?
C37 C38 Cl4 118.3(3) . . ?
C37 C38 C33 122.5(4) . . ?
C43 N5 C41 120.2(8) . . ?
C44 N5 C41 117.0(8) . . ?
C44 N5 C43 122.2(10) . . ?
O7 C44 N5 126.8(7) . . ?
N4 C40 C39 170(2) . . ?
N4A C40A C39 176(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
