# 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_170418_szb_10
_audit_block_doi                 10.5517/ccdc.csd.cc1ny74z
_database_code_depnum_ccdc_archive 'CCDC 1547431'
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 Cu6 N8 O13 S3, 2.75(C H4 O)'
_chemical_formula_sum            'C42.75 H58 Cu6 N8 O15.75 S3'
_chemical_formula_weight         1413.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         c53h36n2o2Cu1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8459(9)
_cell_length_b                   19.8487(5)
_cell_length_c                   25.4804(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11048.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    116.6
_cell_measurement_theta_max      29.2570
_cell_measurement_theta_min      3.0789
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5747
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33155
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.085
_diffrn_ambient_temperature      116.6
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  150.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0296144000
_diffrn_orient_matrix_UB_12      0.0028936000
_diffrn_orient_matrix_UB_13      0.0111539000
_diffrn_orient_matrix_UB_21      -0.0132702000
_diffrn_orient_matrix_UB_22      0.0074174000
_diffrn_orient_matrix_UB_23      0.0247410000
_diffrn_orient_matrix_UB_31      -0.0003886000
_diffrn_orient_matrix_UB_32      -0.0348440000
_diffrn_orient_matrix_UB_33      0.0062257000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7470
_reflns_number_total             10465
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         1.096
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10465
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.091
_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)+(0.0697P)²+43.1867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1665
_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. Restrained distances
 C32-N8
 1.4 with sigma of 0.02
 H15A-O12
 2.2 with sigma of 0.02
 C33A-C41_$1
 3.4 with sigma of 0.02
 O9-H9
 0.87 with sigma of 0.01
 H41B_$1-H33D
 2.2 with sigma of 0.02
 O16-C43
 1.4 with sigma of 0.02
 O16A-C43A
 1.4 with sigma of 0.02
 C17-H9
 1.910813 with sigma of 0.02
 Cu4-H9
 3.027519 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O13, N8, C32, C31, C33, C32A, N8A, C33A, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O16, C43, C43A, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(N8A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(N8)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C31)=Sof(H31)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Fixed Sof: O16(0.5) H16(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
 C43A(0.25) H43D(0.25) H43E(0.25) H43F(0.25) O16A(0.25) H16D(0.25)
6.a Riding coordinates:
 O15(H15A), O16(H16), O16A(H16D)
6.b Rotating group:
 O10(H10A,H10B)
6.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B), C20(H20A,H20B)
6.d Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C11(H11), C15(H15), C35(H35), C39(H39), C12(H12),
 C14(H14), C36(H36), C38(H38), C22(H22), C26(H26), C23(H23), C25(H25),
 C31A(H31A)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C16(H16A,H16B,
 H16C), C40(H40A,H40B,H40C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C27(H27A,
 H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C43A(H43D,H43E,H43F)
6.f Idealised tetrahedral OH refined as rotating group:
 O14(H14A)
;
_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
Cu5 Cu 0.58316(4) 0.48562(3) 0.95281(3) 0.02193(18) Uani 1 1 d . . . . .
Cu1 Cu 0.02897(3) 0.60712(3) 0.51705(3) 0.02210(18) Uani 1 1 d . . . . .
Cu4 Cu 0.61117(4) 0.62166(4) 0.77564(3) 0.0310(2) Uani 1 1 d D . . . .
Cu2 Cu 0.25872(4) 0.67962(4) 0.53798(3) 0.0317(2) Uani 1 1 d . . . . .
Cu3 Cu 0.44567(4) 0.75590(4) 0.68083(3) 0.0327(2) Uani 1 1 d . . . . .
Cu6 Cu 0.46061(3) 0.45639(3) 0.92655(3) 0.02205(18) Uani 1 1 d . . . . .
S3 S 0.44462(7) 0.87775(7) 0.53143(5) 0.0183(3) Uani 1 1 d . . . . .
S2 S 0.48705(7) 0.56340(7) 0.90904(5) 0.0200(3) Uani 1 1 d . . . . .
S1 S 0.12576(7) 0.52840(7) 0.47323(5) 0.0197(3) Uani 1 1 d . . . . .
O8 O 0.6694(2) 0.5811(2) 0.82278(16) 0.0313(10) Uani 1 1 d . . . . .
O1 O 0.1844(2) 0.7138(2) 0.56652(19) 0.0365(11) Uani 1 1 d . . . . .
O10 O 0.6748(3) 0.6662(3) 0.7343(3) 0.0674(19) Uani 1 1 d . . . . .
H10A H 0.658490 0.686165 0.706572 0.101 Uiso 1 1 d GR . . . .
H10B H 0.703544 0.693581 0.741785 0.101 Uiso 1 1 d GR . . . .
O7 O 0.5484(2) 0.6751(2) 0.73795(17) 0.0378(12) Uani 1 1 d . . . . .
O9 O 0.6101(3) 0.5278(3) 0.7209(2) 0.0628(17) Uani 1 1 d D . . . .
H9 H 0.617(3) 0.5238(14) 0.6869(5) 0.094 Uiso 1 1 d DR . . . .
O2 O 0.3317(2) 0.6403(2) 0.50683(19) 0.0391(11) Uani 1 1 d . . . . .
O4 O 0.2972(2) 0.6962(2) 0.60646(19) 0.0419(12) Uani 1 1 d . . . . .
O13 O 0.2732(3) 0.7753(2) 0.4917(2) 0.0481(13) Uani 1 1 d . U . . .
O6 O 0.4514(2) 0.7081(2) 0.74594(18) 0.0369(11) Uani 1 1 d . . . . .
O3 O 0.3619(2) 0.5608(3) 0.4513(2) 0.0494(14) Uani 1 1 d . . . . .
O11 O 0.5025(2) 0.8258(2) 0.70061(18) 0.0377(12) Uani 1 1 d . . . . .
O5 O 0.3673(3) 0.7109(3) 0.6677(2) 0.0521(15) Uani 1 1 d . . . . .
O12 O 0.4955(3) 0.6743(3) 0.6264(2) 0.0672(19) Uani 1 1 d D . . . .
N4 N 0.5454(2) 0.5990(2) 0.82211(18) 0.0238(11) Uani 1 1 d . . . . .
N5 N 0.5085(2) 0.8809(2) 0.61996(18) 0.0224(11) Uani 1 1 d . . . . .
N2 N 0.2141(2) 0.6170(2) 0.4943(2) 0.0263(12) Uani 1 1 d . . . . .
N6 N 0.4315(3) 0.7985(3) 0.6151(2) 0.0279(12) Uani 1 1 d . . . . .
N3 N 0.6010(2) 0.5313(2) 0.88183(19) 0.0221(11) Uani 1 1 d . . . . .
N1 N 0.1141(2) 0.6467(2) 0.52101(18) 0.0211(11) Uani 1 1 d . . . . .
N8 N 0.3070(8) 0.7888(8) 0.4083(6) 0.040(3) Uani 0.558(15) 1 d D U P A 1
N7 N 0.4954(3) 0.5685(3) 0.5948(3) 0.0500(17) Uani 1 1 d . . . . .
C17 C 0.6332(7) 0.4672(5) 0.7451(5) 0.101(4) Uani 1 1 d D . . . .
H17A H 0.637128 0.431771 0.718561 0.152 Uiso 1 1 calc GR . . . .
H17B H 0.604830 0.452456 0.772582 0.152 Uiso 1 1 calc GR . . . .
H17C H 0.673424 0.476281 0.760681 0.152 Uiso 1 1 calc GR . . . .
C1 C 0.1565(3) 0.6043(3) 0.4975(2) 0.0225(13) Uani 1 1 d . . . . .
C32 C 0.2773(8) 0.7286(8) 0.3892(7) 0.065(5) Uani 0.558(15) 1 d D U P A 1
H32A H 0.308384 0.695910 0.378171 0.097 Uiso 0.558(15) 1 calc GR . P A 1
H32B H 0.251135 0.739979 0.359276 0.097 Uiso 0.558(15) 1 calc GR . P A 1
H32C H 0.252308 0.709045 0.417268 0.097 Uiso 0.558(15) 1 calc GR . P A 1
C8 C 0.5494(3) 0.5655(3) 0.8654(2) 0.0219(13) Uani 1 1 d . . . . .
C7 C 0.6561(3) 0.5412(3) 0.8605(2) 0.0271(14) Uani 1 1 d . . . . .
C6 C 0.4975(3) 0.6761(3) 0.7610(2) 0.0313(16) Uani 1 1 d . . . . .
C18 C 0.5233(3) 0.8700(3) 0.6699(2) 0.0277(14) Uani 1 1 d . . . . .
C4 C 0.2554(3) 0.5696(3) 0.4689(3) 0.0311(15) Uani 1 1 d . . . . .
H4A H 0.245235 0.566669 0.431063 0.037 Uiso 1 1 calc R . . . .
H4B H 0.249983 0.524337 0.484469 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3473(3) 0.7215(3) 0.6219(3) 0.0351(16) Uani 1 1 d . . . . .
C28 C 0.5008(4) 0.6125(4) 0.6328(3) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.509262 0.596272 0.667117 0.062 Uiso 1 1 calc R . . . .
C31 C 0.3025(7) 0.8039(9) 0.4582(6) 0.046(4) Uani 0.558(15) 1 d . U P A 1
H31 H 0.325102 0.842158 0.469441 0.055 Uiso 0.558(15) 1 calc R . P A 1
C19 C 0.4619(3) 0.8469(3) 0.5946(2) 0.0233(13) Uani 1 1 d . . . . .
C33 C 0.3489(8) 0.8290(10) 0.3767(8) 0.066(5) Uani 0.558(15) 1 d . U P A 1
H33A H 0.380859 0.799889 0.362083 0.099 Uiso 0.558(15) 1 calc GR . P A 1
H33B H 0.367724 0.863795 0.398684 0.099 Uiso 0.558(15) 1 calc GR . P A 1
H33C H 0.326235 0.850467 0.347973 0.099 Uiso 0.558(15) 1 calc GR . P A 1
C2 C 0.1309(3) 0.6971(3) 0.5534(2) 0.0254(14) Uani 1 1 d . . . . .
C10 C 0.7082(3) 0.5042(3) 0.8838(2) 0.0235(13) Uani 1 1 d . . . . .
C34 C 0.0800(3) 0.7362(3) 0.5779(2) 0.0263(14) Uani 1 1 d . . . . .
C9 C 0.4886(3) 0.6345(3) 0.8099(2) 0.0282(14) Uani 1 1 d . . . . .
H9A H 0.477153 0.664071 0.839579 0.034 Uiso 1 1 calc R . . . .
H9B H 0.455199 0.601569 0.804370 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7642(3) 0.5342(3) 0.8878(2) 0.0303(15) Uani 1 1 d . . . . .
H11 H 0.769569 0.578732 0.874965 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7021(3) 0.4375(3) 0.9010(3) 0.0355(16) Uani 1 1 d . . . . .
H15 H 0.663944 0.415043 0.897196 0.043 Uiso 1 1 calc R . . . .
C35 C 0.0264(3) 0.7528(3) 0.5521(3) 0.0294(14) Uani 1 1 d . . . . .
H35 H 0.020671 0.738929 0.516738 0.035 Uiso 1 1 calc R . . . .
C39 C 0.0876(3) 0.7580(3) 0.6297(3) 0.0334(16) Uani 1 1 d . . . . .
H39 H 0.124462 0.748173 0.647943 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3219(3) 0.5921(3) 0.4753(3) 0.0357(16) Uani 1 1 d . . . . .
C12 C 0.8134(3) 0.5009(3) 0.9103(3) 0.0371(17) Uani 1 1 d . . . . .
H12 H 0.851636 0.523330 0.913383 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7510(3) 0.4040(4) 0.9233(3) 0.0388(17) Uani 1 1 d . . . . .
H14 H 0.745970 0.359029 0.935263 0.047 Uiso 1 1 calc R . . . .
C36 C -0.0195(3) 0.7896(3) 0.5771(3) 0.0354(16) Uani 1 1 d . . . . .
H36 H -0.055705 0.801375 0.558659 0.042 Uiso 1 1 calc R . . . .
C38 C 0.0414(3) 0.7940(3) 0.6544(3) 0.0366(17) Uani 1 1 d . . . . .
H38 H 0.046972 0.808475 0.689654 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8075(3) 0.4354(3) 0.9285(2) 0.0312(15) Uani 1 1 d . . . . .
C37 C -0.0122(3) 0.8091(3) 0.6289(3) 0.0352(16) Uani 1 1 d . . . . .
C16 C 0.8595(4) 0.4001(4) 0.9546(3) 0.0447(19) Uani 1 1 d . . . . .
H16A H 0.889778 0.386801 0.928164 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.844306 0.359890 0.972720 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.878732 0.430421 0.980129 0.067 Uiso 1 1 calc GR . . . .
C40 C -0.0631(4) 0.8462(4) 0.6568(3) 0.051(2) Uani 1 1 d . . . . .
H40A H -0.090586 0.866504 0.630790 0.077 Uiso 1 1 calc GR . . . .
H40B H -0.045631 0.881626 0.678960 0.077 Uiso 1 1 calc GR . . . .
H40C H -0.086214 0.814503 0.678640 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.3827(3) 0.7650(3) 0.5852(3) 0.0312(15) Uani 1 1 d . . . . .
H20A H 0.400612 0.737387 0.556762 0.037 Uiso 1 1 calc R . . . .
H20B H 0.355358 0.799112 0.569199 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5695(3) 0.9177(3) 0.6927(2) 0.0317(15) Uani 1 1 d . . . . .
C22 C 0.6223(4) 0.9350(4) 0.6654(3) 0.0449(19) Uani 1 1 d . . . . .
H22 H 0.630844 0.914673 0.632491 0.054 Uiso 1 1 calc R . . . .
C26 C 0.5582(4) 0.9483(4) 0.7407(3) 0.0447(19) Uani 1 1 d . . . . .
H26 H 0.522689 0.936910 0.760302 0.054 Uiso 1 1 calc R . . . .
C29 C 0.4802(5) 0.5884(5) 0.5416(3) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.455343 0.629552 0.542457 0.099 Uiso 1 1 calc GR . . . .
H29B H 0.456953 0.552303 0.524523 0.099 Uiso 1 1 calc GR . . . .
H29C H 0.517887 0.596928 0.521879 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.5051(5) 0.4969(4) 0.6062(4) 0.070(3) Uani 1 1 d . . . . .
H30A H 0.539304 0.479979 0.585035 0.105 Uiso 1 1 calc GR . . . .
H30B H 0.467936 0.471503 0.597568 0.105 Uiso 1 1 calc GR . . . .
H30C H 0.514576 0.491207 0.643504 0.105 Uiso 1 1 calc GR . . . .
C23 C 0.6624(4) 0.9817(4) 0.6861(3) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.698758 0.992192 0.667432 0.065 Uiso 1 1 calc R . . . .
C25 C 0.5995(4) 0.9962(4) 0.7600(3) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.591453 1.017077 0.792853 0.057 Uiso 1 1 calc R . . . .
C24 C 0.6510(4) 1.0136(4) 0.7331(3) 0.047(2) Uani 1 1 d . . . . .
C27 C 0.6952(5) 1.0664(5) 0.7539(3) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.722147 1.045886 0.780129 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.671994 1.103213 0.770052 0.101 Uiso 1 1 calc GR . . . .
H27C H 0.719823 1.084115 0.724867 0.101 Uiso 1 1 calc GR . . . .
O14 O 0.3344(5) 0.4750(5) 0.3735(3) 0.102(3) Uani 1 1 d . . . . .
H14A H 0.359902 0.492357 0.394125 0.152 Uiso 1 1 calc GR . . . .
C41 C 0.3122(9) 0.4166(7) 0.3949(5) 0.164(9) Uani 1 1 d D . . . .
H41A H 0.317235 0.379624 0.369751 0.246 Uiso 1 1 calc GR . . . .
H41B H 0.268651 0.422193 0.403068 0.246 Uiso 1 1 calc DGR . . . .
H41C H 0.334746 0.406199 0.427116 0.246 Uiso 1 1 calc GR . . . .
O15 O 0.6172(3) 0.7357(4) 0.6492(3) 0.089(2) Uani 1 1 d . . . . .
H15A H 0.584514 0.715354 0.656386 0.133 Uiso 1 1 d DR . . . .
C42 C 0.6198(6) 0.7478(7) 0.5934(5) 0.103(5) Uani 1 1 d . . . . .
H42A H 0.611952 0.705688 0.574547 0.155 Uiso 1 1 calc GR . . . .
H42B H 0.660508 0.764810 0.584059 0.155 Uiso 1 1 calc GR . . . .
H42C H 0.588794 0.781260 0.583761 0.155 Uiso 1 1 calc GR . . . .
O16 O 0.7630(5) 0.7398(5) 0.7674(4) 0.049(3) Uani 0.5 1 d D U P B 1
H16 H 0.802390 0.739813 0.770586 0.074 Uiso 0.5 1 d R . P B 1
C43 C 0.7477(10) 0.8032(8) 0.7937(8) 0.060(5) Uani 0.5 1 d D U P B 1
H43A H 0.709797 0.821416 0.778901 0.089 Uiso 0.5 1 calc GR . P B 1
H43B H 0.781023 0.835550 0.788613 0.089 Uiso 0.5 1 calc GR . P B 1
H43C H 0.742079 0.794908 0.831362 0.089 Uiso 0.5 1 calc GR . P B 1
C32A C 0.3181(17) 0.7997(16) 0.3572(10) 0.095(8) Uani 0.442(15) 1 d . U P A 2
H32D H 0.290036 0.825990 0.335230 0.142 Uiso 0.442(15) 1 calc GR . P A 2
H32E H 0.310615 0.751567 0.351735 0.142 Uiso 0.442(15) 1 calc GR . P A 2
H32F H 0.360437 0.810445 0.347673 0.142 Uiso 0.442(15) 1 calc GR . P A 2
N8A N 0.3070(13) 0.8179(14) 0.4172(10) 0.066(7) Uani 0.442(15) 1 d . U P A 2
C33A C 0.3287(10) 0.8716(12) 0.4297(10) 0.088(9) Uani 0.442(15) 1 d D U P A 2
H33D H 0.303936 0.891564 0.457792 0.132 Uiso 0.442(15) 1 calc DGR . P A 2
H33E H 0.328978 0.901854 0.399316 0.132 Uiso 0.442(15) 1 calc GR . P A 2
H33F H 0.370649 0.864924 0.442219 0.132 Uiso 0.442(15) 1 calc GR . P A 2
C31A C 0.2898(11) 0.7648(13) 0.4479(9) 0.060(6) Uani 0.442(15) 1 d . U P A 2
H31A H 0.291195 0.720066 0.434636 0.072 Uiso 0.442(15) 1 calc R . P A 2
C43A C 0.7046(17) 0.8454(14) 0.7662(16) 0.065(9) Uani 0.25 1 d D U P C 2
H43D H 0.719887 0.869076 0.735129 0.097 Uiso 0.25 1 calc GR . P C 2
H43E H 0.717952 0.869235 0.797913 0.097 Uiso 0.25 1 calc GR . P C 2
H43F H 0.659761 0.843992 0.765219 0.097 Uiso 0.25 1 calc GR . P C 2
O16A O 0.7273(15) 0.7807(13) 0.7668(14) 0.084(9) Uani 0.25 1 d D U P C 2
H16D H 0.761764 0.780949 0.747156 0.126 Uiso 0.25 1 d R . P C 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
Cu5 Cu1 2.7940(10) 6_657 ?
Cu5 Cu1 3.4740(10) 2_565 ?
Cu5 Cu6 3.4189(10) 5_667 ?
Cu5 Cu6 2.8199(11) . ?
Cu5 S3 2.2614(15) 4_646 ?
Cu5 S2 2.8347(16) . ?
Cu5 S1 2.2668(16) 6_657 ?
Cu5 N3 2.060(5) . ?
Cu1 Cu6 2.6378(10) 2_564 ?
Cu1 S3 2.2389(16) 3_466 ?
Cu1 S2 2.2669(16) 6_557 ?
Cu1 S1 2.8562(16) . ?
Cu1 N1 2.021(5) . ?
Cu4 O8 1.926(4) . ?
Cu4 O10 1.955(5) . ?
Cu4 O7 1.982(5) . ?
Cu4 O9 2.327(6) . ?
Cu4 N4 1.915(5) . ?
Cu2 O1 1.903(5) . ?
Cu2 O2 1.944(5) . ?
Cu2 O4 1.965(5) . ?
Cu2 O13 2.257(5) . ?
Cu2 N2 1.932(5) . ?
Cu3 O6 1.915(4) . ?
Cu3 O11 1.930(5) . ?
Cu3 O5 1.959(5) . ?
Cu3 O12 2.395(6) . ?
Cu3 N6 1.900(5) . ?
Cu6 S3 2.8052(16) 4_646 ?
Cu6 S2 2.2458(15) . ?
Cu6 S1 2.2509(16) 2_565 ?
Cu6 N5 2.026(5) 4_646 ?
S3 C19 1.763(6) . ?
S2 C8 1.760(6) . ?
S1 C1 1.762(6) . ?
O8 C7 1.279(7) . ?
O1 C2 1.262(8) . ?
O10 H10A 0.8845 . ?
O10 H10B 0.8529 . ?
O7 C6 1.258(8) . ?
O9 H9 0.883(10) . ?
O9 C17 1.444(12) . ?
O2 C3 1.269(8) . ?
O4 C5 1.267(8) . ?
O13 C31 1.210(16) . ?
O13 C31A 1.19(2) . ?
O6 C6 1.249(8) . ?
O3 C3 1.234(8) . ?
O11 C18 1.260(7) . ?
O5 C5 1.264(8) . ?
O12 C28 1.244(9) . ?
N4 C8 1.291(7) . ?
N4 C9 1.461(8) . ?
N5 C18 1.330(7) . ?
N5 C19 1.382(8) . ?
N2 C1 1.286(8) . ?
N2 C4 1.454(8) . ?
N6 C19 1.280(8) . ?
N6 C20 1.470(8) . ?
N3 C8 1.379(8) . ?
N3 C7 1.335(8) . ?
N1 C1 1.387(8) . ?
N1 C2 1.348(7) . ?
N8 C32 1.443(15) . ?
N8 C31 1.31(2) . ?
N8 C33 1.46(2) . ?
N7 C28 1.309(10) . ?
N7 C29 1.451(11) . ?
N7 C30 1.466(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 C10 1.480(9) . ?
C6 C9 1.508(8) . ?
C18 C21 1.502(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.529(10) . ?
C5 C20 1.488(9) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C2 C34 1.492(9) . ?
C10 C11 1.365(9) . ?
C10 C15 1.401(9) . ?
C34 C35 1.384(9) . ?
C34 C39 1.398(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.373(10) . ?
C13 C16 1.492(10) . ?
C37 C40 1.511(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.390(10) . ?
C21 C26 1.388(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.399(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.363(11) . ?
C24 C27 1.520(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C41 1.370(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O15 H15A 0.8404 . ?
O15 C42 1.442(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O16 H16 0.8651 . ?
O16 C43 1.463(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C32A N8A 1.59(4) . ?
N8A C33A 1.21(3) . ?
N8A C31A 1.37(4) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C31A H31A 0.9500 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43A O16A 1.376(19) . ?
O16A H16D 0.9052 . ?

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 Cu5 Cu1 91.66(3) 6_657 2_565 ?
Cu1 Cu5 Cu6 80.83(3) 6_657 . ?
Cu1 Cu5 Cu6 48.99(2) 6_657 5_667 ?
Cu1 Cu5 S2 47.49(3) 6_657 . ?
Cu6 Cu5 Cu1 48.19(2) . 2_565 ?
Cu6 Cu5 Cu1 63.74(2) 5_667 2_565 ?
Cu6 Cu5 Cu6 90.98(3) . 5_667 ?
Cu6 Cu5 S2 46.80(3) . . ?
S3 Cu5 Cu1 39.24(4) 4_646 2_565 ?
S3 Cu5 Cu1 130.90(5) 4_646 6_657 ?
S3 Cu5 Cu6 94.82(4) 4_646 5_667 ?
S3 Cu5 Cu6 65.96(4) 4_646 . ?
S3 Cu5 S2 112.75(6) 4_646 . ?
S3 Cu5 S1 108.49(6) 4_646 6_657 ?
S2 Cu5 Cu1 87.23(4) . 2_565 ?
S2 Cu5 Cu6 87.89(4) . 5_667 ?
S1 Cu5 Cu1 67.80(4) 6_657 6_657 ?
S1 Cu5 Cu1 95.52(4) 6_657 2_565 ?
S1 Cu5 Cu6 40.65(4) 6_657 5_667 ?
S1 Cu5 Cu6 131.62(5) 6_657 . ?
S1 Cu5 S2 115.29(5) 6_657 . ?
N3 Cu5 Cu1 86.65(13) . 6_657 ?
N3 Cu5 Cu1 141.25(15) . 2_565 ?
N3 Cu5 Cu6 93.52(14) . . ?
N3 Cu5 Cu6 133.95(13) . 5_667 ?
N3 Cu5 S3 128.54(14) . 4_646 ?
N3 Cu5 S2 63.56(14) . . ?
N3 Cu5 S1 119.19(14) . 6_657 ?
Cu5 Cu1 Cu5 88.33(3) 6_557 2_564 ?
Cu5 Cu1 S1 47.29(3) 6_557 . ?
Cu6 Cu1 Cu5 52.82(2) 2_564 2_564 ?
Cu6 Cu1 Cu5 77.95(3) 2_564 6_557 ?
Cu6 Cu1 S1 48.17(3) 2_564 . ?
S3 Cu1 Cu5 128.04(5) 3_466 6_557 ?
S3 Cu1 Cu5 39.71(4) 3_466 2_564 ?
S3 Cu1 Cu6 69.68(4) 3_466 2_564 ?
S3 Cu1 S2 100.21(6) 3_466 6_557 ?
S3 Cu1 S1 117.84(5) 3_466 . ?
S2 Cu1 Cu5 67.19(4) 6_557 6_557 ?
S2 Cu1 Cu5 84.47(4) 6_557 2_564 ?
S2 Cu1 Cu6 125.32(5) 6_557 2_564 ?
S2 Cu1 S1 114.48(5) 6_557 . ?
S1 Cu1 Cu5 92.75(4) . 2_564 ?
N1 Cu1 Cu5 86.08(13) . 6_557 ?
N1 Cu1 Cu5 151.42(13) . 2_564 ?
N1 Cu1 Cu6 98.62(13) . 2_564 ?
N1 Cu1 S3 137.13(14) . 3_466 ?
N1 Cu1 S2 118.62(14) . 6_557 ?
N1 Cu1 S1 63.30(13) . . ?
O8 Cu4 O10 93.2(2) . . ?
O8 Cu4 O7 169.4(2) . . ?
O8 Cu4 O9 92.6(2) . . ?
O10 Cu4 O7 89.3(2) . . ?
O10 Cu4 O9 92.6(3) . . ?
O7 Cu4 O9 97.5(2) . . ?
N4 Cu4 O8 90.6(2) . . ?
N4 Cu4 O10 166.6(2) . . ?
N4 Cu4 O7 84.7(2) . . ?
N4 Cu4 O9 100.1(2) . . ?
O1 Cu2 O2 176.52(19) . . ?
O1 Cu2 O4 88.0(2) . . ?
O1 Cu2 O13 91.1(2) . . ?
O1 Cu2 N2 91.1(2) . . ?
O2 Cu2 O4 94.5(2) . . ?
O2 Cu2 O13 90.6(2) . . ?
O4 Cu2 O13 105.22(19) . . ?
N2 Cu2 O2 85.4(2) . . ?
N2 Cu2 O4 146.6(2) . . ?
N2 Cu2 O13 108.2(2) . . ?
O6 Cu3 O11 95.01(19) . . ?
O6 Cu3 O5 88.9(2) . . ?
O6 Cu3 O12 97.9(2) . . ?
O11 Cu3 O5 159.2(2) . . ?
O11 Cu3 O12 110.2(2) . . ?
O5 Cu3 O12 89.4(2) . . ?
N6 Cu3 O6 173.7(2) . . ?
N6 Cu3 O11 90.9(2) . . ?
N6 Cu3 O5 84.8(2) . . ?
N6 Cu3 O12 82.2(2) . . ?
Cu5 Cu6 Cu5 89.02(3) . 5_667 ?
Cu1 Cu6 Cu5 53.06(2) 2_565 5_667 ?
Cu1 Cu6 Cu5 78.99(3) 2_565 . ?
Cu1 Cu6 S3 48.46(3) 2_565 4_646 ?
S3 Cu6 Cu5 92.90(4) 4_646 5_667 ?
S3 Cu6 Cu5 47.41(3) 4_646 . ?
S2 Cu6 Cu5 86.11(4) . 5_667 ?
S2 Cu6 Cu5 66.95(5) . . ?
S2 Cu6 Cu1 127.11(5) . 2_565 ?
S2 Cu6 S3 114.35(6) . 4_646 ?
S2 Cu6 S1 101.17(6) . 2_565 ?
S1 Cu6 Cu5 130.01(5) 2_565 . ?
S1 Cu6 Cu5 40.99(4) 2_565 5_667 ?
S1 Cu6 Cu1 71.00(4) 2_565 2_565 ?
S1 Cu6 S3 119.45(5) 2_565 4_646 ?
N5 Cu6 Cu5 150.24(14) 4_646 5_667 ?
N5 Cu6 Cu5 88.55(15) 4_646 . ?
N5 Cu6 Cu1 97.43(14) 4_646 2_565 ?
N5 Cu6 S3 64.27(14) 4_646 4_646 ?
N5 Cu6 S2 119.83(15) 4_646 . ?
N5 Cu6 S1 133.44(15) 4_646 2_565 ?
Cu5 S3 Cu6 66.64(4) 4_656 4_656 ?
Cu1 S3 Cu5 101.06(6) 3_566 4_656 ?
Cu1 S3 Cu6 61.86(4) 3_566 4_656 ?
C19 S3 Cu5 103.0(2) . 4_656 ?
C19 S3 Cu1 112.0(2) . 3_566 ?
C19 S3 Cu6 71.8(2) . 4_656 ?
Cu1 S2 Cu5 65.31(4) 6_657 . ?
Cu6 S2 Cu5 66.25(4) . . ?
Cu6 S2 Cu1 107.51(6) . 6_657 ?
C8 S2 Cu5 71.8(2) . . ?
C8 S2 Cu1 101.7(2) . 6_657 ?
C8 S2 Cu6 110.29(19) . . ?
Cu5 S1 Cu1 64.92(4) 6_557 . ?
Cu6 S1 Cu5 98.36(6) 2_564 6_557 ?
Cu6 S1 Cu1 60.83(4) 2_564 . ?
C1 S1 Cu5 100.67(19) . 6_557 ?
C1 S1 Cu1 71.2(2) . . ?
C1 S1 Cu6 113.0(2) . 2_564 ?
C7 O8 Cu4 125.3(4) . . ?
C2 O1 Cu2 126.6(4) . . ?
Cu4 O10 H10A 110.3 . . ?
Cu4 O10 H10B 133.7 . . ?
H10A O10 H10B 100.9 . . ?
C6 O7 Cu4 113.2(4) . . ?
Cu4 O9 H9 131(2) . . ?
C17 O9 Cu4 114.0(5) . . ?
C17 O9 H9 106(2) . . ?
C3 O2 Cu2 115.0(4) . . ?
C5 O4 Cu2 135.3(4) . . ?
C31 O13 Cu2 146.9(10) . . ?
C31A O13 Cu2 112.5(13) . . ?
C6 O6 Cu3 124.8(4) . . ?
C18 O11 Cu3 124.7(4) . . ?
C5 O5 Cu3 112.6(4) . . ?
C28 O12 Cu3 129.3(6) . . ?
C8 N4 Cu4 126.8(5) . . ?
C8 N4 C9 119.2(5) . . ?
C9 N4 Cu4 113.1(4) . . ?
C18 N5 Cu6 126.8(4) . 4_656 ?
C18 N5 C19 123.1(5) . . ?
C19 N5 Cu6 109.5(4) . 4_656 ?
C1 N2 Cu2 125.7(4) . . ?
C1 N2 C4 120.5(5) . . ?
C4 N2 Cu2 111.1(4) . . ?
C19 N6 Cu3 127.6(4) . . ?
C19 N6 C20 120.2(5) . . ?
C20 N6 Cu3 112.0(4) . . ?
C8 N3 Cu5 109.2(4) . . ?
C7 N3 Cu5 126.3(4) . . ?
C7 N3 C8 122.7(5) . . ?
C1 N1 Cu1 111.0(4) . . ?
C2 N1 Cu1 124.7(4) . . ?
C2 N1 C1 122.2(5) . . ?
C32 N8 C33 123.4(16) . . ?
C31 N8 C32 118.8(16) . . ?
C31 N8 C33 117.3(16) . . ?
C28 N7 C29 122.0(7) . . ?
C28 N7 C30 119.2(7) . . ?
C29 N7 C30 118.9(7) . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C1 S1 121.2(5) . . ?
N2 C1 N1 124.2(5) . . ?
N1 C1 S1 114.5(4) . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C8 S2 120.0(5) . . ?
N4 C8 N3 124.6(6) . . ?
N3 C8 S2 115.4(4) . . ?
O8 C7 N3 127.0(6) . . ?
O8 C7 C10 115.7(6) . . ?
N3 C7 C10 117.2(5) . . ?
O7 C6 C9 119.3(6) . . ?
O6 C6 O7 125.2(6) . . ?
O6 C6 C9 115.4(6) . . ?
O11 C18 N5 128.3(6) . . ?
O11 C18 C21 116.1(5) . . ?
N5 C18 C21 115.6(5) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 C3 110.6(5) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
O4 C5 C20 118.9(6) . . ?
O5 C5 O4 121.3(6) . . ?
O5 C5 C20 119.8(6) . . ?
O12 C28 N7 123.5(8) . . ?
O12 C28 H28 118.2 . . ?
N7 C28 H28 118.2 . . ?
O13 C31 N8 128.2(16) . . ?
O13 C31 H31 115.9 . . ?
N8 C31 H31 115.9 . . ?
N5 C19 S3 114.5(4) . . ?
N6 C19 S3 121.5(5) . . ?
N6 C19 N5 123.9(5) . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C2 N1 127.5(6) . . ?
O1 C2 C34 116.3(5) . . ?
N1 C2 C34 116.1(6) . . ?
C11 C10 C7 120.2(6) . . ?
C11 C10 C15 118.3(6) . . ?
C15 C10 C7 121.4(6) . . ?
C35 C34 C2 123.7(6) . . ?
C35 C34 C39 118.4(6) . . ?
C39 C34 C2 117.9(6) . . ?
N4 C9 C6 109.4(5) . . ?
N4 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C6 C9 H9A 109.8 . . ?
C6 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.1(7) . . ?
C38 C39 H39 120.0 . . ?
O2 C3 C4 116.7(6) . . ?
O3 C3 O2 125.0(7) . . ?
O3 C3 C4 118.3(6) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(7) . . ?
C13 C12 H12 119.5 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.7(6) . . ?
C13 C14 H14 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(7) . . ?
C37 C38 H38 119.4 . . ?
C12 C13 C14 118.1(6) . . ?
C12 C13 C16 121.2(6) . . ?
C14 C13 C16 120.6(6) . . ?
C36 C37 C40 120.0(7) . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 C40 120.8(7) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C20 C5 108.3(5) . . ?
N6 C20 H20A 110.0 . . ?
N6 C20 H20B 110.0 . . ?
C5 C20 H20A 110.0 . . ?
C5 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C18 121.3(6) . . ?
C26 C21 C18 119.9(6) . . ?
C26 C21 C22 118.7(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C21 C26 H26 120.3 . . ?
C21 C26 C25 119.5(7) . . ?
C25 C26 H26 120.3 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(8) . . ?
C24 C23 H23 119.1 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
C23 C24 C27 120.4(8) . . ?
C25 C24 C23 118.1(7) . . ?
C25 C24 C27 121.5(8) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 O14 H14A 109.5 . . ?
O14 C41 H41A 109.5 . . ?
O14 C41 H41B 109.5 . . ?
O14 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O15 H15A 109.3 . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O16 H16 100.6 . . ?
O16 C43 H43A 109.5 . . ?
O16 C43 H43B 109.5 . . ?
O16 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N8A C32A H32D 109.5 . . ?
N8A C32A H32E 109.5 . . ?
N8A C32A H32F 109.5 . . ?
C33A N8A C32A 113(3) . . ?
C33A N8A C31A 129(3) . . ?
C31A N8A C32A 115(3) . . ?
N8A C33A H33D 109.5 . . ?
N8A C33A H33E 109.5 . . ?
N8A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O13 C31A N8A 119(3) . . ?
O13 C31A H31A 120.5 . . ?
N8A C31A H31A 120.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
O16A C43A H43D 109.5 . . ?
O16A C43A H43E 109.5 . . ?
O16A C43A H43F 109.5 . . ?
C43A O16A H16D 106.8 . . ?

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
O10 H10A O15 0.88 1.98 2.861(9) 174.7 . yes
O10 H10B O16 0.85 1.72 2.562(13) 169.2 . yes
O9 H9 O14 0.883(10) 1.87(4) 2.693(10) 155(7) 5_666 yes
C17 H17C O8 0.98 2.62 3.106(11) 111.1 . yes
C28 H28 O7 0.95 2.54 3.132(10) 120.8 . yes
C33 H33B S2 0.98 2.99 3.788(19) 139.2 8_575 yes
C30 H30A O3 0.98 2.48 3.449(11) 168.1 5_666 yes
O14 H14A O3 0.84 1.99 2.684(9) 138.8 . yes
C41 H41B N8A 0.98 2.67 3.31(4) 122.7 7_655 yes
O15 H15A O7 0.84 2.36 2.970(9) 129.7 . yes
O15 H15A O12 0.84 2.24 2.981(10) 146.7 . yes
C33A H33F S3 0.98 2.80 3.63(2) 142.3 . 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
Cu5 S3 C19 N5 -60.2(5) 4_656 . . . ?
Cu5 S3 C19 N6 117.4(5) 4_656 . . . ?
Cu5 S2 C8 N4 -180.0(5) . . . . ?
Cu5 S2 C8 N3 -1.8(4) . . . . ?
Cu5 S1 C1 N2 120.9(5) 6_557 . . . ?
Cu5 S1 C1 N1 -57.3(4) 6_557 . . . ?
Cu5 N3 C8 S2 2.5(5) . . . . ?
Cu5 N3 C8 N4 -179.4(5) . . . . ?
Cu5 N3 C7 O8 -164.1(5) . . . . ?
Cu5 N3 C7 C10 13.6(8) . . . . ?
Cu1 S3 C19 N5 47.6(5) 3_566 . . . ?
Cu1 S3 C19 N6 -134.8(5) 3_566 . . . ?
Cu1 S2 C8 N4 -121.1(4) 6_657 . . . ?
Cu1 S2 C8 N3 57.1(4) 6_657 . . . ?
Cu1 S1 C1 N2 179.5(5) . . . . ?
Cu1 S1 C1 N1 1.4(3) . . . . ?
Cu1 N1 C1 S1 -2.0(5) . . . . ?
Cu1 N1 C1 N2 179.9(5) . . . . ?
Cu1 N1 C2 O1 162.6(5) . . . . ?
Cu1 N1 C2 C34 -15.0(7) . . . . ?
Cu4 O8 C7 N3 -15.6(9) . . . . ?
Cu4 O8 C7 C10 166.6(4) . . . . ?
Cu4 O7 C6 O6 177.5(5) . . . . ?
Cu4 O7 C6 C9 -4.5(7) . . . . ?
Cu4 N4 C8 S2 167.7(3) . . . . ?
Cu4 N4 C8 N3 -10.3(8) . . . . ?
Cu4 N4 C9 C6 3.8(6) . . . . ?
Cu2 O1 C2 N1 8.2(9) . . . . ?
Cu2 O1 C2 C34 -174.2(4) . . . . ?
Cu2 O2 C3 O3 179.6(6) . . . . ?
Cu2 O2 C3 C4 -3.2(8) . . . . ?
Cu2 O4 C5 O5 -161.9(6) . . . . ?
Cu2 O4 C5 C20 18.8(11) . . . . ?
Cu2 O13 C31 N8 63(3) . . . . ?
Cu2 O13 C31A N8A -173(2) . . . . ?
Cu2 N2 C1 S1 -157.7(3) . . . . ?
Cu2 N2 C1 N1 20.3(8) . . . . ?
Cu2 N2 C4 C3 -11.4(6) . . . . ?
Cu3 O6 C6 O7 6.4(10) . . . . ?
Cu3 O6 C6 C9 -171.8(4) . . . . ?
Cu3 O11 C18 N5 4.7(10) . . . . ?
Cu3 O11 C18 C21 -177.1(4) . . . . ?
Cu3 O5 C5 O4 179.9(5) . . . . ?
Cu3 O5 C5 C20 -0.8(9) . . . . ?
Cu3 O12 C28 N7 139.2(7) . . . . ?
Cu3 N6 C19 S3 176.8(3) . . . . ?
Cu3 N6 C19 N5 -5.8(9) . . . . ?
Cu3 N6 C20 C5 16.6(7) . . . . ?
Cu6 S3 C19 N5 -0.5(4) 4_656 . . . ?
Cu6 S3 C19 N6 177.1(6) 4_656 . . . ?
Cu6 S2 C8 N4 125.0(4) . . . . ?
Cu6 S2 C8 N3 -56.8(4) . . . . ?
Cu6 S1 C1 N2 -135.2(4) 2_564 . . . ?
Cu6 S1 C1 N1 46.6(4) 2_564 . . . ?
Cu6 N5 C18 O11 175.9(5) 4_656 . . . ?
Cu6 N5 C18 C21 -2.3(8) 4_656 . . . ?
Cu6 N5 C19 S3 0.7(5) 4_656 . . . ?
Cu6 N5 C19 N6 -176.9(5) 4_656 . . . ?
O8 C7 C10 C11 35.2(8) . . . . ?
O8 C7 C10 C15 -143.2(6) . . . . ?
O1 C2 C34 C35 144.0(6) . . . . ?
O1 C2 C34 C39 -34.9(8) . . . . ?
O7 C6 C9 N4 0.6(8) . . . . ?
O4 C5 C20 N6 168.8(6) . . . . ?
O6 C6 C9 N4 178.8(5) . . . . ?
O11 C18 C21 C22 136.1(7) . . . . ?
O11 C18 C21 C26 -47.5(9) . . . . ?
O5 C5 C20 N6 -10.5(9) . . . . ?
N5 C18 C21 C22 -45.4(9) . . . . ?
N5 C18 C21 C26 131.0(7) . . . . ?
N2 C4 C3 O2 9.8(9) . . . . ?
N2 C4 C3 O3 -172.8(6) . . . . ?
N3 C7 C10 C11 -142.8(6) . . . . ?
N3 C7 C10 C15 38.8(8) . . . . ?
N1 C2 C34 C35 -38.1(8) . . . . ?
N1 C2 C34 C39 143.0(6) . . . . ?
C1 N2 C4 C3 -173.8(5) . . . . ?
C1 N1 C2 O1 0.7(9) . . . . ?
C1 N1 C2 C34 -176.9(5) . . . . ?
C32 N8 C31 O13 -4(3) . . . . ?
C8 N4 C9 C6 173.5(5) . . . . ?
C8 N3 C7 O8 -1.2(9) . . . . ?
C8 N3 C7 C10 176.6(5) . . . . ?
C7 N3 C8 S2 -163.0(5) . . . . ?
C7 N3 C8 N4 15.1(9) . . . . ?
C7 C10 C11 C12 178.8(6) . . . . ?
C7 C10 C15 C14 -179.0(6) . . . . ?
C18 N5 C19 S3 172.2(5) . . . . ?
C18 N5 C19 N6 -5.3(10) . . . . ?
C18 C21 C22 C23 176.5(7) . . . . ?
C18 C21 C26 C25 -175.7(7) . . . . ?
C4 N2 C1 S1 2.1(8) . . . . ?
C4 N2 C1 N1 -179.9(5) . . . . ?
C19 N5 C18 O11 5.8(11) . . . . ?
C19 N5 C18 C21 -172.4(6) . . . . ?
C19 N6 C20 C5 -168.4(6) . . . . ?
C33 N8 C31 O13 -176.0(17) . . . . ?
C2 N1 C1 S1 162.1(4) . . . . ?
C2 N1 C1 N2 -16.0(9) . . . . ?
C2 C34 C35 C36 -179.8(6) . . . . ?
C2 C34 C39 C38 -179.5(6) . . . . ?
C10 C11 C12 C13 1.4(10) . . . . ?
C10 C15 C14 C13 -1.0(11) . . . . ?
C34 C35 C36 C37 -1.2(10) . . . . ?
C34 C39 C38 C37 -0.2(10) . . . . ?
C9 N4 C8 S2 -0.4(7) . . . . ?
C9 N4 C8 N3 -178.4(5) . . . . ?
C11 C10 C15 C14 2.5(10) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C11 C12 C13 C16 -177.7(6) . . . . ?
C15 C10 C11 C12 -2.7(9) . . . . ?
C15 C14 C13 C12 -0.4(10) . . . . ?
C15 C14 C13 C16 177.5(7) . . . . ?
C35 C34 C39 C38 1.6(9) . . . . ?
C35 C36 C37 C38 2.5(10) . . . . ?
C35 C36 C37 C40 -177.1(6) . . . . ?
C39 C34 C35 C36 -0.9(9) . . . . ?
C39 C38 C37 C36 -1.8(10) . . . . ?
C39 C38 C37 C40 177.8(6) . . . . ?
C20 N6 C19 S3 2.7(8) . . . . ?
C20 N6 C19 N5 -179.9(6) . . . . ?
C21 C22 C23 C24 -1.6(13) . . . . ?
C21 C26 C25 C24 -0.2(12) . . . . ?
C22 C21 C26 C25 0.8(11) . . . . ?
C22 C23 C24 C25 2.1(13) . . . . ?
C22 C23 C24 C27 -178.1(8) . . . . ?
C26 C21 C22 C23 0.1(11) . . . . ?
C26 C25 C24 C23 -1.2(12) . . . . ?
C26 C25 C24 C27 179.0(8) . . . . ?
C29 N7 C28 O12 -2.4(14) . . . . ?
C30 N7 C28 O12 177.3(9) . . . . ?
C32A N8A C31A O13 -171(2) . . . . ?
C33A N8A C31A O13 29(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
