# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ic16204
_database_code_depnum_ccdc_archive 'CCDC 1508930'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H118 Cl6 Cu5 N16 O38'
_chemical_formula_weight         2406.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0191(2)
_cell_length_b                   15.0776(2)
_cell_length_c                   15.5604(2)
_cell_angle_alpha                63.8858(6)
_cell_angle_beta                 86.7571(7)
_cell_angle_gamma                85.2352(7)
_cell_volume                     2522.61(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41793
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1243
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41769
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11482
_reflns_number_gt                8229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+4.0272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11482
_refine_ls_number_parameters     742
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.02616(16) Uani 1 2 d S . P . .
Cu2 Cu 0.25638(4) 0.60634(4) 0.47871(3) 0.03064(14) Uani 1 1 d . . . . .
Cu3 Cu 0.04684(4) 0.26646(3) 0.69307(3) 0.03118(14) Uani 1 1 d . . . . .
O1 O 0.1566(2) 0.53504(19) 0.44554(18) 0.0298(6) Uani 1 1 d . . . . .
H1 H 0.1977 0.4716 0.4572 0.036 Uiso 1 1 d R U . . .
O2 O 0.0413(2) 0.35545(19) 0.56041(18) 0.0291(6) Uani 1 1 d . . . . .
H2 H 0.1166 0.3483 0.5341 0.035 Uiso 1 1 d R U . . .
O3 O 0.3761(2) 0.5862(2) 0.3947(2) 0.0405(7) Uani 1 1 d . . . . .
H3A H 0.3532 0.5802 0.3471 0.061 Uiso 1 1 d R U . . .
H3B H 0.4188 0.6339 0.3711 0.061 Uiso 1 1 d R U . . .
O4 O 0.1256(3) 0.1583(2) 0.6677(2) 0.0465(8) Uani 1 1 d D . . . .
H4A H 0.0744(16) 0.1195(12) 0.6913(10) 0.070 Uiso 1 1 d D U . . .
H4B H 0.117(2) 0.187(2) 0.6079(7) 0.070 Uiso 1 1 d D U . . .
N1 N 0.0414(3) 0.5096(2) 0.6402(2) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.1521(3) 0.5772(3) 0.7154(2) 0.0355(8) Uani 1 1 d . . . . .
N3 N 0.0506(3) 0.4345(3) 0.8099(2) 0.0340(7) Uani 1 1 d . . . . .
N4 N 0.3498(3) 0.6719(3) 0.5310(2) 0.0338(7) Uani 1 1 d . . . . .
N5 N 0.1320(3) 0.6531(2) 0.5501(2) 0.0294(7) Uani 1 1 d . . . . .
H5 H 0.0629 0.6724 0.5113 0.035 Uiso 1 1 calc R U . . .
N6 N 0.0493(3) 0.1887(3) 0.8328(2) 0.0396(8) Uani 1 1 d . . . . .
N7 N -0.0497(3) 0.3681(2) 0.7307(2) 0.0303(7) Uani 1 1 d . . . . .
H7 H -0.1102 0.4006 0.6830 0.036 Uiso 1 1 calc R U . . .
N8 N 0.1599(4) 0.5028(3) 0.8796(3) 0.0514(10) Uani 1 1 d . . . . .
C1 C 0.1077(3) 0.5763(3) 0.6407(3) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.1194(4) 0.5040(3) 0.7999(3) 0.0374(9) Uani 1 1 d . . . . .
C3 C 0.0169(3) 0.4408(3) 0.7281(3) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.4607(4) 0.6544(4) 0.5414(3) 0.0420(10) Uani 1 1 d . . . . .
H4 H 0.4992 0.6106 0.5190 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5204(4) 0.6985(4) 0.5839(4) 0.0522(12) Uani 1 1 d . . . . .
H5A H 0.5992 0.6870 0.5888 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4639(4) 0.7595(4) 0.6189(4) 0.0542(13) Uani 1 1 d . . . . .
H6 H 0.5033 0.7907 0.6482 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3491(4) 0.7746(4) 0.6109(3) 0.0455(11) Uani 1 1 d . . . . .
H7A H 0.3084 0.8149 0.6361 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2944(3) 0.7303(3) 0.5656(3) 0.0349(9) Uani 1 1 d . . . . .
C9 C 0.1703(3) 0.7427(3) 0.5521(3) 0.0344(9) Uani 1 1 d . . . . .
H9A H 0.1320 0.7531 0.6052 0.041 Uiso 1 1 calc R U . . .
H9B H 0.1518 0.8013 0.4913 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1221(4) 0.1111(4) 0.8803(3) 0.0508(12) Uani 1 1 d . . . . .
H10 H 0.1719 0.0866 0.8448 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1261(5) 0.0661(4) 0.9792(4) 0.0661(16) Uani 1 1 d . . . . .
H11 H 0.1777 0.0114 1.0116 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0538(6) 0.1024(4) 1.0298(4) 0.0666(16) Uani 1 1 d . . . . .
H12 H 0.0555 0.0731 1.0977 0.080 Uiso 1 1 calc R U . . .
C13 C -0.0202(5) 0.1807(4) 0.9823(3) 0.0561(13) Uani 1 1 d . . . . .
H13 H -0.0702 0.2061 1.0168 0.067 Uiso 1 1 calc R U . . .
C14 C -0.0219(4) 0.2227(3) 0.8831(3) 0.0412(10) Uani 1 1 d . . . . .
C15 C -0.1018(4) 0.3068(3) 0.8250(3) 0.0385(9) Uani 1 1 d . . . . .
H15A H -0.1708 0.2807 0.8158 0.046 Uiso 1 1 calc R U . . .
H15B H -0.1222 0.3479 0.8593 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1270(4) 0.4289(4) 0.9750(3) 0.0496(12) Uani 1 1 d . . . . .
H16A H 0.0513 0.4092 0.9719 0.059 Uiso 1 1 calc R U . . .
H16B H 0.1231 0.4595 1.0199 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2049(5) 0.3385(5) 1.0133(3) 0.0671(16) Uani 1 1 d D . . . .
C18 C 0.2051(13) 0.2776(10) 1.1121(6) 0.107(4) Uani 0.613(3) 1 d D U P A 1
H18 H 0.1657 0.3022 1.1526 0.129 Uiso 0.613(3) 1 calc R U P A 1
C19 C 0.2589(11) 0.1836(10) 1.1551(9) 0.091(4) Uani 0.613(3) 1 d D U P A 1
H19 H 0.2533 0.1446 1.2223 0.109 Uiso 0.613(3) 1 calc R U P A 1
C20 C 0.3209(11) 0.1482(9) 1.0976(7) 0.083(3) Uani 0.613(3) 1 d D U P A 1
H20 H 0.3645 0.0873 1.1261 0.099 Uiso 0.613(3) 1 calc R U P A 1
C21 C 0.3197(11) 0.2014(8) 0.9984(7) 0.065(3) Uani 0.613(3) 1 d D U P A 1
H21 H 0.3580 0.1761 0.9579 0.078 Uiso 0.613(3) 1 calc R U P A 1
C22 C 0.2601(19) 0.2931(12) 0.9608(9) 0.059(3) Uani 0.613(3) 1 d D U P A 1
H22 H 0.2570 0.3278 0.8931 0.071 Uiso 0.613(3) 1 calc R U P A 1
C18' C 0.2321(19) 0.2941(15) 1.1098(8) 0.107(4) Uani 0.387(3) 1 d D U P A 2
H18' H 0.1920 0.3146 1.1530 0.129 Uiso 0.387(3) 1 calc R U P A 2
C19' C 0.3176(18) 0.2199(16) 1.1433(15) 0.091(4) Uani 0.387(3) 1 d D U P A 2
H19' H 0.3359 0.1881 1.2091 0.109 Uiso 0.387(3) 1 calc R U P A 2
C20' C 0.3752(18) 0.1944(14) 1.0769(11) 0.083(3) Uani 0.387(3) 1 d D U P A 2
H20' H 0.4365 0.1464 1.0972 0.099 Uiso 0.387(3) 1 calc R U P A 2
C21' C 0.346(2) 0.2371(13) 0.9814(12) 0.065(3) Uani 0.387(3) 1 d D U P A 2
H21' H 0.3816 0.2129 0.9393 0.078 Uiso 0.387(3) 1 calc R U P A 2
C22' C 0.264(3) 0.315(2) 0.9463(14) 0.059(3) Uani 0.387(3) 1 d D U P A 2
H22' H 0.2503 0.3498 0.8798 0.071 Uiso 0.387(3) 1 calc R U P A 2
C23 C 0.2570(9) 0.5502(7) 0.8759(8) 0.0470(19) Uani 0.613(3) 1 d . U P A 1
H23A H 0.3070 0.5484 0.8238 0.056 Uiso 0.613(3) 1 calc R U P A 1
H23B H 0.2966 0.5134 0.9369 0.056 Uiso 0.613(3) 1 calc R U P A 1
C24 C 0.2327(9) 0.6577(8) 0.8588(7) 0.0497(18) Uani 0.613(3) 1 d D U P A 1
C25 C 0.3185(10) 0.7055(8) 0.8718(7) 0.0634(18) Uani 0.613(3) 1 d . U P A 1
H25 H 0.3880 0.6707 0.8960 0.076 Uiso 0.613(3) 1 calc R U P A 1
C26 C 0.3016(12) 0.8040(8) 0.8491(8) 0.080(2) Uani 0.613(3) 1 d . U P A 1
H26 H 0.3607 0.8359 0.8598 0.096 Uiso 0.613(3) 1 calc R U P A 1
C27 C 0.2069(7) 0.8586(5) 0.8126(4) 0.072(2) Uani 0.613(3) 1 d . U P A 1
H27 H 0.2007 0.9280 0.7934 0.086 Uiso 0.613(3) 1 calc R U P A 1
C28 C 0.1133(10) 0.8067(7) 0.8036(7) 0.0636(19) Uani 0.613(3) 1 d . U P A 1
H28 H 0.0427 0.8408 0.7823 0.076 Uiso 0.613(3) 1 calc R U P A 1
C29 C 0.1305(11) 0.7068(7) 0.8271(7) 0.051(2) Uani 0.613(3) 1 d D U P A 1
H29 H 0.0714 0.6718 0.8212 0.061 Uiso 0.613(3) 1 calc R U P A 1
C23' C 0.2323(16) 0.5921(13) 0.8654(14) 0.0470(19) Uani 0.387(3) 1 d . U P A 2
H23C H 0.2739 0.5712 0.9251 0.056 Uiso 0.387(3) 1 calc R U P A 2
H23D H 0.2886 0.5990 0.8143 0.056 Uiso 0.387(3) 1 calc R U P A 2
C24' C 0.1795(19) 0.6935(15) 0.8415(14) 0.0497(18) Uani 0.387(3) 1 d . U P A 2
C25' C 0.2488(15) 0.7625(12) 0.8403(11) 0.0634(18) Uani 0.387(3) 1 d . U P A 2
H25' H 0.3244 0.7438 0.8584 0.076 Uiso 0.387(3) 1 calc R U P A 2
C26' C 0.2069(7) 0.8586(5) 0.8126(4) 0.080(2) Uani 0.387(3) 1 d D U P A 2
H26' H 0.2525 0.9048 0.8173 0.096 Uiso 0.387(3) 1 calc R U P A 2
C27' C 0.1006(10) 0.8894(10) 0.7782(10) 0.072(2) Uani 0.387(3) 1 d D U P A 2
H27' H 0.0761 0.9575 0.7532 0.086 Uiso 0.387(3) 1 calc R U P A 2
C28' C 0.0316(17) 0.8225(11) 0.7803(11) 0.0636(19) Uani 0.387(3) 1 d . U P A 2
H28' H -0.0435 0.8423 0.7607 0.076 Uiso 0.387(3) 1 calc R U P A 2
C29' C 0.0714(15) 0.7242(12) 0.8115(13) 0.051(2) Uani 0.387(3) 1 d . U P A 2
H29' H 0.0229 0.6772 0.8121 0.061 Uiso 0.387(3) 1 calc R U P A 2
Cl1 Cl 0.32510(8) 0.35683(8) 0.65426(8) 0.0432(3) Uani 1 1 d D . . . .
O5 O 0.3276(3) 0.4577(3) 0.6314(3) 0.0634(10) Uani 1 1 d . . . . .
O6 O 0.2380(2) 0.3120(2) 0.7211(2) 0.0429(7) Uani 1 1 d . . . . .
O7 O 0.3040(3) 0.3481(3) 0.5667(2) 0.0609(10) Uani 1 1 d D . . . .
O8 O 0.4310(3) 0.3041(3) 0.6903(2) 0.0528(9) Uani 1 1 d . . . . .
Cl2 Cl -0.21901(13) 0.14672(10) 0.71952(9) 0.0634(4) Uani 1 1 d D . . . .
O9 O -0.1565(3) 0.2333(2) 0.6643(2) 0.0481(8) Uani 1 1 d . . . . .
O10 O -0.3399(6) 0.1885(6) 0.7208(7) 0.099(3) Uani 0.613(3) 1 d . U P A 1
O11 O -0.2274(10) 0.0872(7) 0.6747(7) 0.108(3) Uani 0.613(3) 1 d . U P A 1
O12 O -0.1813(9) 0.0975(10) 0.8110(12) 0.082(4) Uani 0.613(3) 1 d . . P A 1
O10' O -0.2974(10) 0.1378(11) 0.6697(12) 0.099(3) Uani 0.387(3) 1 d . . P A 2
O11' O -0.1328(10) 0.0677(8) 0.7273(11) 0.108(3) Uani 0.387(3) 1 d D . P A 2
O12' O -0.2267(16) 0.1222(19) 0.815(2) 0.082(4) Uani 0.387(3) 1 d . . P A 2
Cl3 Cl 0.16587(12) 0.29747(15) 1.36144(13) 0.0810(6) Uani 1 1 d D . . . .
O13 O 0.2010(3) 0.3518(3) 1.4033(4) 0.0798(14) Uani 1 1 d . . . . .
O14 O 0.2556(3) 0.2392(3) 1.3432(3) 0.0732(12) Uani 1 1 d . . . . .
O15 O 0.0994(5) 0.2216(5) 1.4558(4) 0.0677(15) Uani 0.613(3) 1 d D . P A 1
O16 O 0.0787(5) 0.3145(7) 1.3047(7) 0.082(2) Uani 0.613(3) 1 d . . P A 1
O15' O 0.0649(7) 0.2644(9) 1.3789(9) 0.0677(15) Uani 0.387(3) 1 d D . P A 2
O16' O 0.1619(7) 0.3969(6) 1.2681(5) 0.059(3) Uani 0.387(3) 1 d D . P A 2
O17 O 0.3169(3) 0.5385(3) 1.2590(3) 0.0643(10) Uani 1 1 d D U . . .
H17 H 0.2736 0.4931 1.2719 0.096 Uiso 1 1 d R U . . .
C30 C 0.4016(8) 0.5329(7) 1.1953(7) 0.122(3) Uani 1 1 d D U . . .
H30 H 0.4687 0.4977 1.2343 0.147 Uiso 1 1 calc R U . . .
C31 C 0.4294(10) 0.6381(8) 1.1347(7) 0.148(4) Uani 1 1 d D U . . .
H31A H 0.5072 0.6395 1.1119 0.222 Uiso 1 1 calc R U . . .
H31B H 0.4191 0.6755 1.1729 0.222 Uiso 1 1 calc R U . . .
H31C H 0.3799 0.6681 1.0798 0.222 Uiso 1 1 calc R U . . .
C32 C 0.3717(12) 0.4742(9) 1.1449(9) 0.173(5) Uani 1 1 d D U . . .
H32A H 0.4352 0.4685 1.1048 0.259 Uiso 1 1 calc R U . . .
H32B H 0.3072 0.5075 1.1045 0.259 Uiso 1 1 calc R U . . .
H32C H 0.3531 0.4079 1.1921 0.259 Uiso 1 1 calc R U . . .
O18 O 0.0041(11) 0.0411(13) 1.6215(15) 0.217(11) Uani 0.5 1 d D . P B -1
H18A H -0.0035 0.1015 1.5834 0.325 Uiso 0.5 1 d R U P B -1
C33 C 0.0313(14) -0.0079(15) 1.5640(13) 0.104(5) Uani 0.5 1 d D U P B -1
H33 H 0.0314 -0.0796 1.6100 0.124 Uiso 0.5 1 calc R U P B -1
C34 C -0.0620(19) 0.0066(17) 1.4993(17) 0.138(8) Uani 0.5 1 d D U P B -1
H34A H -0.0525 -0.0429 1.4741 0.207 Uiso 0.5 1 calc R U P B -1
H34B H -0.0618 0.0731 1.4460 0.207 Uiso 0.5 1 calc R U P B -1
H34C H -0.1331 -0.0009 1.5350 0.207 Uiso 0.5 1 calc R U P B -1
C35 C 0.1533(15) 0.0063(19) 1.5294(19) 0.159(9) Uani 0.5 1 d D U P B -1
H35A H 0.1583 0.0244 1.4607 0.238 Uiso 0.5 1 calc R U P B -1
H35B H 0.1984 -0.0555 1.5642 0.238 Uiso 0.5 1 calc R U P B -1
H35C H 0.1812 0.0590 1.5413 0.238 Uiso 0.5 1 calc R U P B -1
O19 O 0.3422(6) 1.0958(6) 0.7100(5) 0.0756(16) Uani 0.613(3) 1 d D . P A 1
H19A H 0.2776 1.0885 0.6972 0.113 Uiso 0.613(3) 1 calc R U P A 1
C36 C 0.420(2) 1.0850(15) 0.6427(9) 0.085(3) Uani 0.613(3) 1 d D . P A 1
H36 H 0.4604 1.1466 0.6059 0.102 Uiso 0.613(3) 1 calc R U P A 1
C37 C 0.3555(8) 1.0585(8) 0.5766(7) 0.065(2) Uani 0.613(3) 1 d D . P A 1
H37A H 0.4077 1.0312 0.5424 0.097 Uiso 0.613(3) 1 calc R U P A 1
H37B H 0.3150 1.1182 0.5304 0.097 Uiso 0.613(3) 1 calc R U P A 1
H37C H 0.3022 1.0093 0.6147 0.097 Uiso 0.613(3) 1 calc R U P A 1
C38 C 0.5025(8) 0.9948(7) 0.6981(9) 0.073(2) Uani 0.613(3) 1 d D . P A 1
H38A H 0.5544 0.9832 0.6527 0.109 Uiso 0.613(3) 1 calc R U P A 1
H38B H 0.4605 0.9360 0.7340 0.109 Uiso 0.613(3) 1 calc R U P A 1
H38C H 0.5447 1.0084 0.7426 0.109 Uiso 0.613(3) 1 calc R U P A 1
O19' O 0.4769(10) 1.0202(9) 0.6222(9) 0.0756(16) Uani 0.387(3) 1 d D . P A 2
H19B H 0.5465 1.0145 0.6280 0.113 Uiso 0.387(3) 1 d R U P A 2
C36' C 0.430(4) 1.092(2) 0.6516(14) 0.085(3) Uani 0.387(3) 1 d D . P A 2
H36' H 0.4875 1.1420 0.6301 0.102 Uiso 0.387(3) 1 calc R U P A 2
C37' C 0.3272(11) 1.1498(11) 0.6020(11) 0.065(2) Uani 0.387(3) 1 d D . P A 2
H37D H 0.2916 1.1842 0.6380 0.097 Uiso 0.387(3) 1 calc R U P A 2
H37E H 0.2753 1.1049 0.5981 0.097 Uiso 0.387(3) 1 calc R U P A 2
H37F H 0.3472 1.1983 0.5373 0.097 Uiso 0.387(3) 1 calc R U P A 2
C38' C 0.4136(13) 1.0640(12) 0.7597(12) 0.073(2) Uani 0.387(3) 1 d D . P A 2
H38D H 0.3713 1.1184 0.7676 0.109 Uiso 0.387(3) 1 calc R U P A 2
H38E H 0.4866 1.0520 0.7893 0.109 Uiso 0.387(3) 1 calc R U P A 2
H38F H 0.3724 1.0039 0.7906 0.109 Uiso 0.387(3) 1 calc R U P A 2
O20 O 0.4773(11) 0.9950(11) 1.0051(9) 0.138(3) Uani 0.5 1 d D U P C -1
C39 C 0.3630(14) 0.8751(11) 1.0152(15) 0.138(3) Uani 0.5 1 d D . P C -1
H39A H 0.3127 0.8573 0.9787 0.207 Uiso 0.5 1 calc R U P C -1
H39B H 0.3212 0.8813 1.0685 0.207 Uiso 0.5 1 calc R U P C -1
H39C H 0.4237 0.8236 1.0404 0.207 Uiso 0.5 1 calc R U P C -1
C40 C 0.4097(13) 0.9697(12) 0.9525(11) 0.138(3) Uani 0.5 1 d D . P C -1
H40A H 0.4534 0.9637 0.8993 0.166 Uiso 0.5 1 calc R U P C -1
H40B H 0.3487 1.0217 0.9250 0.166 Uiso 0.5 1 calc R U P C -1
C41 C 0.5499(12) 1.0597(12) 0.9331(11) 0.138(3) Uani 0.5 1 d D . P C -1
H41A H 0.6115 1.0224 0.9157 0.166 Uiso 0.5 1 calc R U P C -1
H41B H 0.5815 1.1059 0.9534 0.166 Uiso 0.5 1 calc R U P C -1
C42 C 0.4690(15) 1.1140(13) 0.8508(10) 0.138(3) Uani 0.5 1 d D . P C -1
H42A H 0.5110 1.1535 0.7923 0.207 Uiso 0.5 1 calc R U P C -1
H42B H 0.4156 1.1575 0.8667 0.207 Uiso 0.5 1 calc R U P C -1
H42C H 0.4286 1.0656 0.8408 0.207 Uiso 0.5 1 calc R U P C -1


_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 O2 1.987(3) 2_566 ?
Cu1 O2 1.987(3) . ?
Cu1 O1 2.032(2) 2_566 ?
Cu1 O1 2.032(2) . ?
Cu1 N1 2.333(3) . ?
Cu1 N1 2.333(3) 2_566 ?
Cu2 O1 1.906(3) . ?
Cu2 N4 1.974(3) . ?
Cu2 O3 1.984(3) . ?
Cu2 N5 2.071(3) . ?
Cu2 O5 2.574(4) . ?
Cu2 O9 2.706(3) 2_566 ?
Cu3 O2 1.905(3) . ?
Cu3 N6 1.965(3) . ?
Cu3 O4 1.994(3) . ?
Cu3 N7 2.110(3) . ?
Cu3 O6 2.565(3) . ?
Cu3 O9 2.636(3) . ?
N1 C1 1.337(5) . ?
N1 C3 1.337(5) . ?
N2 C1 1.312(5) . ?
N2 C2 1.356(6) . ?
N3 C3 1.318(5) . ?
N3 C2 1.339(6) . ?
N4 C8 1.337(5) . ?
N4 C4 1.342(5) . ?
N5 C1 1.410(5) . ?
N5 C9 1.475(5) . ?
N6 C14 1.346(6) . ?
N6 C10 1.350(6) . ?
N7 C3 1.397(5) . ?
N7 C15 1.483(5) . ?
N8 C2 1.351(6) . ?
N8 C23 1.403(11) . ?
N8 C16 1.467(6) . ?
N8 C23' 1.590(19) . ?
C4 C5 1.384(7) . ?
C5 C6 1.378(7) . ?
C6 C7 1.383(7) . ?
C7 C8 1.384(6) . ?
C8 C9 1.503(6) . ?
C10 C11 1.385(7) . ?
C11 C12 1.378(8) . ?
C12 C13 1.365(8) . ?
C13 C14 1.388(6) . ?
C14 C15 1.495(6) . ?
C16 C17 1.492(8) . ?
C17 C22' 1.389(10) . ?
C17 C22 1.389(8) . ?
C17 C18' 1.395(10) . ?
C17 C18 1.402(8) . ?
C18 C19 1.391(9) . ?
C19 C20 1.385(9) . ?
C20 C21 1.392(8) . ?
C21 C22 1.392(8) . ?
C18' C19' 1.391(10) . ?
C19' C20' 1.386(10) . ?
C20' C21' 1.388(10) . ?
C21' C22' 1.388(10) . ?
C23 C24 1.529(13) . ?
C24 C29 1.376(8) . ?
C24 C25 1.378(13) . ?
C25 C26 1.367(15) . ?
C26 C27 1.342(15) . ?
C27 C28 1.469(13) . ?
C28 C29 1.386(13) . ?
C23' C24' 1.50(3) . ?
C24' C29' 1.38(2) . ?
C24' C25' 1.38(2) . ?
C25' C26' 1.376(19) . ?
C26' C27' 1.376(9) . ?
C27' C28' 1.35(2) . ?
C28' C29' 1.39(2) . ?
Cl1 O5 1.404(4) . ?
Cl1 O6 1.418(3) . ?
Cl1 O8 1.444(3) . ?
Cl1 O7 1.463(3) . ?
Cl2 O10' 1.303(15) . ?
Cl2 O12' 1.36(3) . ?
Cl2 O12 1.368(15) . ?
Cl2 O11 1.369(9) . ?
Cl2 O9 1.452(3) . ?
Cl2 O11' 1.480(9) . ?
Cl2 O10 1.538(8) . ?
Cl3 O15' 1.319(8) . ?
Cl3 O16 1.344(7) . ?
Cl3 O13 1.354(4) . ?
Cl3 O14 1.429(4) . ?
Cl3 O16' 1.562(8) . ?
Cl3 O15 1.625(6) . ?
O17 C30 1.404(7) . ?
C30 C32 1.493(8) . ?
C30 C31 1.500(8) . ?
O18 C33 1.403(9) . ?
C33 C34 1.487(10) . ?
C33 C35 1.531(10) . ?
O19 C36 1.420(10) . ?
C36 C37 1.52(3) . ?
C36 C38 1.553(9) . ?
O19' C36' 1.409(10) . ?
C36' C37' 1.49(3) . ?
C36' C38' 1.550(10) . ?
O20 C40 1.370(10) . ?
O20 C41 1.428(9) . ?
C39 C40 1.465(9) . ?
C41 C42 1.529(9) . ?

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
O2 Cu1 O2 180.00(14) 2_566 . ?
O2 Cu1 O1 93.20(10) 2_566 2_566 ?
O2 Cu1 O1 86.80(10) . 2_566 ?
O2 Cu1 O1 86.80(10) 2_566 . ?
O2 Cu1 O1 93.20(10) . . ?
O1 Cu1 O1 180.0 2_566 . ?
O2 Cu1 N1 89.42(11) 2_566 . ?
O2 Cu1 N1 90.58(11) . . ?
O1 Cu1 N1 88.43(11) 2_566 . ?
O1 Cu1 N1 91.58(11) . . ?
O2 Cu1 N1 90.58(11) 2_566 2_566 ?
O2 Cu1 N1 89.42(11) . 2_566 ?
O1 Cu1 N1 91.58(11) 2_566 2_566 ?
O1 Cu1 N1 88.42(11) . 2_566 ?
N1 Cu1 N1 180.0 . 2_566 ?
O1 Cu2 N4 172.01(12) . . ?
O1 Cu2 O3 91.36(12) . . ?
N4 Cu2 O3 95.13(13) . . ?
O1 Cu2 N5 92.81(12) . . ?
N4 Cu2 N5 81.53(13) . . ?
O3 Cu2 N5 170.06(13) . . ?
O1 Cu2 O5 95.84(12) . . ?
N4 Cu2 O5 79.06(13) . . ?
O3 Cu2 O5 94.27(13) . . ?
N5 Cu2 O5 94.28(13) . . ?
O1 Cu2 O9 83.94(10) . 2_566 ?
N4 Cu2 O9 100.15(12) . 2_566 ?
O3 Cu2 O9 94.48(12) . 2_566 ?
N5 Cu2 O9 77.00(12) . 2_566 ?
O5 Cu2 O9 171.24(12) . 2_566 ?
O2 Cu3 N6 173.16(14) . . ?
O2 Cu3 O4 92.77(12) . . ?
N6 Cu3 O4 93.71(15) . . ?
O2 Cu3 N7 91.79(12) . . ?
N6 Cu3 N7 81.96(14) . . ?
O4 Cu3 N7 173.10(13) . . ?
O2 Cu3 O6 96.06(10) . . ?
N6 Cu3 O6 81.98(13) . . ?
O4 Cu3 O6 88.15(12) . . ?
N7 Cu3 O6 96.52(11) . . ?
O2 Cu3 O9 82.86(10) . . ?
N6 Cu3 O9 98.57(13) . . ?
O4 Cu3 O9 96.46(12) . . ?
N7 Cu3 O9 78.97(12) . . ?
O6 Cu3 O9 175.31(10) . . ?
Cu2 O1 Cu1 126.88(14) . . ?
Cu3 O2 Cu1 128.50(14) . . ?
C1 N1 C3 113.0(3) . . ?
C1 N1 Cu1 122.4(2) . . ?
C3 N1 Cu1 123.8(3) . . ?
C1 N2 C2 113.5(4) . . ?
C3 N3 C2 113.9(3) . . ?
C8 N4 C4 119.6(4) . . ?
C8 N4 Cu2 115.6(3) . . ?
C4 N4 Cu2 124.5(3) . . ?
C1 N5 C9 114.9(3) . . ?
C1 N5 Cu2 111.0(2) . . ?
C9 N5 Cu2 106.2(2) . . ?
C14 N6 C10 119.1(4) . . ?
C14 N6 Cu3 115.6(3) . . ?
C10 N6 Cu3 125.1(3) . . ?
C3 N7 C15 115.7(3) . . ?
C3 N7 Cu3 110.0(2) . . ?
C15 N7 Cu3 105.1(2) . . ?
C2 N8 C23 121.2(6) . . ?
C2 N8 C16 120.8(4) . . ?
C23 N8 C16 115.4(6) . . ?
C2 N8 C23' 116.9(8) . . ?
C16 N8 C23' 121.9(8) . . ?
N2 C1 N1 127.2(4) . . ?
N2 C1 N5 117.5(3) . . ?
N1 C1 N5 115.3(3) . . ?
N3 C2 N8 118.4(4) . . ?
N3 C2 N2 125.3(4) . . ?
N8 C2 N2 116.3(4) . . ?
N3 C3 N1 127.0(4) . . ?
N3 C3 N7 118.2(3) . . ?
N1 C3 N7 114.8(3) . . ?
N4 C4 C5 121.5(4) . . ?
C6 C5 C4 119.1(4) . . ?
C5 C6 C7 119.0(5) . . ?
C6 C7 C8 119.2(4) . . ?
N4 C8 C7 121.4(4) . . ?
N4 C8 C9 115.0(4) . . ?
C7 C8 C9 123.5(4) . . ?
N5 C9 C8 109.2(3) . . ?
N6 C10 C11 121.7(5) . . ?
C12 C11 C10 118.6(5) . . ?
C13 C12 C11 120.0(5) . . ?
C12 C13 C14 119.3(5) . . ?
N6 C14 C13 121.3(4) . . ?
N6 C14 C15 115.6(4) . . ?
C13 C14 C15 123.2(4) . . ?
N7 C15 C14 109.7(3) . . ?
N8 C16 C17 113.6(4) . . ?
C22' C17 C18' 122.1(16) . . ?
C22 C17 C18 112.7(10) . . ?
C22' C17 C16 116.6(11) . . ?
C22 C17 C16 126.4(7) . . ?
C18' C17 C16 119.9(12) . . ?
C18 C17 C16 119.1(8) . . ?
C19 C18 C17 124.6(13) . . ?
C20 C19 C18 118.5(13) . . ?
C19 C20 C21 120.4(11) . . ?
C22 C21 C20 117.3(12) . . ?
C17 C22 C21 126.0(12) . . ?
C19' C18' C17 120(2) . . ?
C20' C19' C18' 117(2) . . ?
C19' C20' C21' 121.7(19) . . ?
C22' C21' C20' 121(2) . . ?
C21' C22' C17 117(2) . . ?
N8 C23 C24 112.8(8) . . ?
C29 C24 C25 121.1(11) . . ?
C29 C24 C23 121.3(8) . . ?
C25 C24 C23 117.5(10) . . ?
C26 C25 C24 118.6(12) . . ?
C27 C26 C25 124.2(11) . . ?
C26 C27 C28 117.3(8) . . ?
C29 C28 C27 118.3(11) . . ?
C24 C29 C28 120.5(12) . . ?
C24' C23' N8 121.6(14) . . ?
C29' C24' C25' 119(2) . . ?
C29' C24' C23' 124.5(16) . . ?
C25' C24' C23' 116(2) . . ?
C26' C25' C24' 119.2(18) . . ?
C27' C26' C25' 121.5(10) . . ?
C28' C27' C26' 119.6(13) . . ?
C27' C28' C29' 119.4(17) . . ?
C24' C29' C28' 121.4(17) . . ?
O5 Cl1 O6 111.8(2) . . ?
O5 Cl1 O8 111.3(2) . . ?
O6 Cl1 O8 110.1(2) . . ?
O5 Cl1 O7 108.3(2) . . ?
O6 Cl1 O7 107.5(2) . . ?
O8 Cl1 O7 107.7(2) . . ?
Cl1 O5 Cu2 127.4(2) . . ?
Cl1 O6 Cu3 129.48(18) . . ?
O10' Cl2 O12' 125.1(12) . . ?
O12 Cl2 O11 114.0(9) . . ?
O10' Cl2 O9 112.0(6) . . ?
O12' Cl2 O9 113.8(12) . . ?
O12 Cl2 O9 111.0(7) . . ?
O11 Cl2 O9 113.7(4) . . ?
O10' Cl2 O11' 104.4(9) . . ?
O12' Cl2 O11' 96.0(10) . . ?
O9 Cl2 O11' 99.9(5) . . ?
O12 Cl2 O10 109.8(7) . . ?
O11 Cl2 O10 103.0(6) . . ?
O9 Cl2 O10 104.5(3) . . ?
Cl2 O9 Cu3 128.22(19) . . ?
O15' Cl3 O13 121.3(5) . . ?
O16 Cl3 O13 130.2(4) . . ?
O15' Cl3 O14 118.9(6) . . ?
O16 Cl3 O14 112.5(3) . . ?
O13 Cl3 O14 112.1(2) . . ?
O15' Cl3 O16' 108.0(7) . . ?
O13 Cl3 O16' 85.0(4) . . ?
O14 Cl3 O16' 103.8(4) . . ?
O16 Cl3 O15 92.8(5) . . ?
O13 Cl3 O15 95.4(3) . . ?
O14 Cl3 O15 106.0(3) . . ?
O17 C30 C32 112.6(8) . . ?
O17 C30 C31 104.9(7) . . ?
C32 C30 C31 117.5(9) . . ?
O18 C33 C34 110.4(15) . . ?
O18 C33 C35 109.7(18) . . ?
C34 C33 C35 123(2) . . ?
O19 C36 C37 107.3(18) . . ?
O19 C36 C38 107.9(10) . . ?
C37 C36 C38 107.0(13) . . ?
O19' C36' C37' 116(2) . . ?
O19' C36' C38' 119.9(16) . . ?
C37' C36' C38' 107.8(18) . . ?
C40 O20 C41 102.0(8) . . ?
O20 C40 C39 108.8(10) . . ?
O20 C41 C42 100.8(7) . . ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1508931'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H118 Cl10 Cu8 N16 O42'
_chemical_formula_weight         3078.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8590(12)
_cell_length_b                   15.8190(15)
_cell_length_c                   16.8926(16)
_cell_angle_alpha                116.752(2)
_cell_angle_beta                 91.136(2)
_cell_angle_gamma                96.267(2)
_cell_volume                     3040.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4145
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.52

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.681
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25028
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         25.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11420
_reflns_number_gt                7443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+3.1597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11420
_refine_ls_number_parameters     817
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8709(5) 0.6159(5) 0.3732(4) 0.0274(14) Uani 1 1 d . . . . .
C2 C 0.7120(5) 0.6505(5) 0.3509(4) 0.0324(15) Uani 1 1 d . . . . .
C3 C 0.7264(5) 0.5275(5) 0.3792(4) 0.0308(15) Uani 1 1 d . . . . .
C4 C 0.6979(8) 0.7952(6) 0.3343(6) 0.0623(12) Uani 1 1 d . U . . .
H4A H 0.6536 0.8032 0.2916 0.075 Uiso 1 1 calc R U . . .
H4B H 0.7667 0.7858 0.3117 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7078(8) 0.8842(7) 0.4209(6) 0.0655(11) Uani 1 1 d . U . . .
C6 C 0.7653(8) 0.8946(7) 0.4949(6) 0.0676(11) Uani 1 1 d . U . . .
H6 H 0.7983 0.8438 0.4916 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7759(8) 0.9773(7) 0.5736(7) 0.0699(11) Uani 1 1 d . U . . .
H7 H 0.8147 0.9820 0.6227 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7277(8) 1.0540(7) 0.5789(7) 0.0718(11) Uani 1 1 d . U . . .
H8 H 0.7389 1.1121 0.6301 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6650(8) 1.0439(7) 0.5098(6) 0.0715(11) Uani 1 1 d . U . . .
H9 H 0.6290 1.0938 0.5149 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6534(8) 0.9599(7) 0.4310(7) 0.0690(11) Uani 1 1 d . U . . .
H10 H 0.6089 0.9537 0.3841 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5405(7) 0.7003(8) 0.3488(7) 0.0768(14) Uani 1 1 d . U . . .
H11A H 0.5214 0.7612 0.3914 0.092 Uiso 1 1 calc R U . . .
H11B H 0.5219 0.6543 0.3711 0.092 Uiso 1 1 calc R U . . .
C12 C 0.4790(8) 0.6684(8) 0.2610(8) 0.0806(13) Uani 1 1 d . U . . .
C13 C 0.4964(8) 0.5875(9) 0.1889(7) 0.0830(13) Uani 1 1 d . U . . .
H13 H 0.5469 0.5515 0.1929 0.100 Uiso 1 1 calc R U . . .
C14 C 0.4369(8) 0.5585(9) 0.1077(8) 0.0862(13) Uani 1 1 d . U . . .
H14 H 0.4483 0.5051 0.0560 0.103 Uiso 1 1 calc R U . . .
C15 C 0.3626(8) 0.6132(9) 0.1098(8) 0.0871(13) Uani 1 1 d . U . . .
H15 H 0.3284 0.6001 0.0558 0.104 Uiso 1 1 calc R U . . .
C16 C 0.3318(8) 0.6890(9) 0.1872(8) 0.0869(13) Uani 1 1 d . U . . .
H16 H 0.2717 0.7168 0.1870 0.104 Uiso 1 1 calc R U . . .
C17 C 0.3960(8) 0.7174(9) 0.2604(8) 0.0843(13) Uani 1 1 d . U . . .
H17 H 0.3849 0.7711 0.3119 0.101 Uiso 1 1 calc R U . . .
C18 C 1.0232(6) 0.7292(5) 0.3850(5) 0.0401(10) Uani 1 1 d . U . . .
H18A H 1.0926 0.7502 0.4159 0.048 Uiso 1 1 calc R U . . .
H18B H 0.9777 0.7758 0.4191 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0288(6) 0.7242(5) 0.2941(5) 0.0411(9) Uani 1 1 d . U . . .
C20 C 1.0251(6) 0.8016(5) 0.2782(5) 0.0429(9) Uani 1 1 d . U . . .
H20 H 1.0149 0.8604 0.3240 0.051 Uiso 1 1 calc R U . . .
C21 C 1.0365(6) 0.7910(5) 0.1938(5) 0.0437(9) Uani 1 1 d . U . . .
H21 H 1.0338 0.8428 0.1820 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0521(6) 0.7036(5) 0.1265(5) 0.0435(9) Uani 1 1 d . U . . .
H22 H 1.0608 0.6958 0.0692 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0545(6) 0.6285(5) 0.1457(5) 0.0429(10) Uani 1 1 d . U . . .
H23 H 1.0645 0.5693 0.1004 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5649(5) 0.4398(6) 0.3930(5) 0.0407(11) Uani 1 1 d . U . . .
H24A H 0.5440 0.5025 0.4281 0.049 Uiso 1 1 calc R U . . .
H24B H 0.5425 0.3996 0.4207 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5146(5) 0.3969(5) 0.2994(5) 0.0427(10) Uani 1 1 d . U . . .
C26 C 0.4168(6) 0.4129(6) 0.2796(5) 0.0464(9) Uani 1 1 d . U . . .
H26 H 0.3771 0.4500 0.3248 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3785(6) 0.3740(6) 0.1932(5) 0.0489(10) Uani 1 1 d . U . . .
H27 H 0.3122 0.3840 0.1790 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4387(6) 0.3193(6) 0.1261(5) 0.0490(10) Uani 1 1 d . U . . .
H28 H 0.4145 0.2935 0.0666 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5340(6) 0.3045(6) 0.1502(5) 0.0483(11) Uani 1 1 d . U . . .
H29 H 0.5741 0.2667 0.1057 0.058 Uiso 1 1 calc R U . . .
C30 C 1.0941(6) 0.3621(6) 0.1147(5) 0.0452(10) Uani 1 1 d . U . . .
C31 C 1.1543(6) 0.3167(6) 0.0334(5) 0.0477(9) Uani 1 1 d . U . . .
C32 C 1.2040(6) 0.3704(6) -0.0036(5) 0.0499(9) Uani 1 1 d . U . . .
H32 H 1.1983 0.4352 0.0199 0.060 Uiso 1 1 calc R U . . .
C33 C 1.2635(6) 0.3269(6) -0.0773(5) 0.0523(10) Uani 1 1 d . U . . .
H33 H 1.2957 0.3622 -0.1038 0.063 Uiso 1 1 calc R U . . .
C34 C 1.2732(6) 0.2321(6) -0.1093(5) 0.0536(10) Uani 1 1 d . U . . .
H34 H 1.3153 0.2036 -0.1558 0.064 Uiso 1 1 calc R U . . .
C35 C 1.2219(6) 0.1790(6) -0.0736(5) 0.0530(10) Uani 1 1 d . U . . .
H35 H 1.2271 0.1141 -0.0973 0.064 Uiso 1 1 calc R U . . .
C36 C 1.1617(6) 0.2212(6) -0.0020(5) 0.0504(9) Uani 1 1 d . U . . .
H36 H 1.1264 0.1845 0.0218 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7887(7) 0.1679(6) 0.1306(5) 0.0516(11) Uani 1 1 d . U . . .
C38 C 0.7615(7) 0.0731(6) 0.0512(5) 0.0544(9) Uani 1 1 d . U . . .
C39 C 0.8371(7) 0.0339(6) -0.0076(5) 0.0573(10) Uani 1 1 d . U . . .
H39 H 0.9054 0.0652 0.0039 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8102(7) -0.0523(6) -0.0837(5) 0.0594(10) Uani 1 1 d . U . . .
H40 H 0.8602 -0.0781 -0.1239 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7104(7) -0.0994(6) -0.0995(5) 0.0599(10) Uani 1 1 d . U . . .
H41 H 0.6930 -0.1573 -0.1503 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6360(7) -0.0621(6) -0.0413(5) 0.0588(10) Uani 1 1 d . U . . .
H42 H 0.5685 -0.0948 -0.0526 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6605(7) 0.0235(6) 0.0339(5) 0.0566(10) Uani 1 1 d . U . . .
H43 H 0.6096 0.0484 0.0733 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5571(8) 0.1654(7) 0.3213(7) 0.072(3) Uani 1 1 d . U . . .
H44 H 0.5112 0.1713 0.2775 0.086 Uiso 1 1 calc R U . . .
C45 C 0.4934(10) 0.1730(10) 0.3988(8) 0.106(4) Uani 1 1 d . U . . .
H45A H 0.5351 0.1610 0.4395 0.159 Uiso 1 1 calc R U . . .
H45B H 0.4315 0.1269 0.3768 0.159 Uiso 1 1 calc R U . . .
H45C H 0.4736 0.2361 0.4289 0.159 Uiso 1 1 calc R U . . .
C46 C 0.5955(13) 0.0696(11) 0.2774(10) 0.127(5) Uani 1 1 d . U . . .
H46A H 0.6474 0.0703 0.2376 0.152 Uiso 1 1 calc R U . . .
H46B H 0.5377 0.0213 0.2446 0.152 Uiso 1 1 calc R U . . .
H46C H 0.6259 0.0558 0.3220 0.152 Uiso 1 1 calc R U . . .
C47 C 0.8990(8) 0.0965(6) 0.3014(7) 0.072(3) Uani 1 1 d . U . . .
H47 H 0.8289 0.0820 0.2710 0.086 Uiso 1 1 calc R U . . .
C48 C 0.8976(11) 0.0507(9) 0.3619(9) 0.113(5) Uani 1 1 d . U . . .
H48A H 0.9679 0.0558 0.3854 0.169 Uiso 1 1 calc R U . . .
H48B H 0.8692 -0.0154 0.3292 0.169 Uiso 1 1 calc R U . . .
H48C H 0.8549 0.0824 0.4099 0.169 Uiso 1 1 calc R U . . .
C49 C 0.9751(9) 0.0575(8) 0.2326(8) 0.094(4) Uani 1 1 d . U . . .
H49A H 0.9741 0.0875 0.1943 0.140 Uiso 1 1 calc R U . . .
H49B H 0.9558 -0.0101 0.1982 0.140 Uiso 1 1 calc R U . . .
H49C H 1.0443 0.0701 0.2611 0.140 Uiso 1 1 calc R U . . .
C50 C 0.6597(12) 0.1410(12) 0.8937(8) 0.126(5) Uani 1 1 d . . . . .
H50A H 0.7003 0.2038 0.9178 0.151 Uiso 1 1 calc R U . . .
H50B H 0.6798 0.1107 0.9294 0.151 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80146(13) 0.42144(13) 0.11537(10) 0.0360(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73876(13) 0.37922(13) 0.56956(11) 0.0384(4) Uani 1 1 d . . . . .
Cl3 Cl 0.21687(18) 0.27761(17) 0.37343(13) 0.0602(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5258(4) 0.1538(4) 0.9024(3) 0.1551(18) Uani 1 1 d . . . . .
Cl5 Cl 0.6901(3) 0.0754(3) 0.7878(3) 0.1394(15) Uani 1 1 d . . . . .
Cu1 Cu 0.92335(6) 0.46803(6) 0.42432(5) 0.0281(2) Uani 1 1 d . . . . .
Cu2 Cu 1.04197(6) 0.53393(6) 0.26237(5) 0.0309(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70954(6) 0.32445(6) 0.27870(5) 0.0319(2) Uani 1 1 d . . . . .
Cu4 Cu 0.94935(6) 0.32650(6) 0.22860(5) 0.0319(2) Uani 1 1 d . . . . .
H1 H 1.048(4) 0.376(4) 0.453(4) 0.038 Uiso 1 1 d D U . . .
H2 H 0.868(6) 0.302(5) 0.338(5) 0.038 Uiso 1 1 d . U . . .
H3 H 1.090(2) 0.439(5) 0.323(5) 0.038 Uiso 1 1 d D U . . .
H4 H 1.001(5) 0.622(5) 0.425(5) 0.038 Uiso 1 1 d . U . . .
H7A H 0.711(5) 0.446(5) 0.433(3) 0.038 Uiso 1 1 d D U . . .
H12 H 0.681(8) 0.218(7) 0.371(6) 0.07(3) Uiso 1 1 d . . . . .
N1 N 0.8322(4) 0.5437(4) 0.3898(3) 0.0272(12) Uani 1 1 d . . . . .
N2 N 0.8184(4) 0.6709(4) 0.3535(3) 0.0293(12) Uani 1 1 d . . . . .
N3 N 0.6634(4) 0.5751(4) 0.3592(3) 0.0290(12) Uani 1 1 d . . . . .
N4 N 0.9827(4) 0.6357(4) 0.3790(4) 0.0296(12) Uani 1 1 d . . . . .
N5 N 1.0427(4) 0.6374(4) 0.2283(4) 0.0337(13) Uani 1 1 d . . . . .
N6 N 0.6533(5) 0.7102(4) 0.3420(4) 0.0431(13) Uani 1 1 d . U . . .
N7 N 0.6808(4) 0.4479(4) 0.3892(3) 0.0298(12) Uani 1 1 d D . . . .
N8 N 0.5729(4) 0.3420(4) 0.2351(4) 0.0357(13) Uani 1 1 d . . . . .
O1 O 1.0047(3) 0.4131(3) 0.4811(3) 0.0313(10) Uani 1 1 d D . . . .
O2 O 0.8549(3) 0.3427(3) 0.3257(3) 0.0294(10) Uani 1 1 d . . . . .
O3 O 1.0289(3) 0.4463(3) 0.3114(3) 0.0298(10) Uani 1 1 d D . . . .
O4 O 1.1027(4) 0.4521(3) 0.1537(3) 0.0384(11) Uani 1 1 d . . . . .
O5 O 1.0417(4) 0.3055(3) 0.1359(3) 0.0406(12) Uani 1 1 d . . . . .
O6 O 0.7128(4) 0.2082(3) 0.1710(3) 0.0400(12) Uani 1 1 d . . . . .
O7 O 0.8845(4) 0.2004(3) 0.1500(3) 0.0410(12) Uani 1 1 d . . . . .
O8 O 0.8496(4) 0.4331(4) 0.1999(3) 0.0447(13) Uani 1 1 d . . . . .
O9 O 0.7135(5) 0.4722(6) 0.1351(4) 0.081(2) Uani 1 1 d . . . . .
O10 O 0.7726(5) 0.3231(4) 0.0591(4) 0.0696(18) Uani 1 1 d . . . . .
O11 O 0.8748(4) 0.4599(4) 0.0752(4) 0.0629(16) Uani 1 1 d . . . . .
O12 O 0.6440(5) 0.2405(4) 0.3500(4) 0.0498(14) Uani 1 1 d . . . . .
O13 O 0.9218(5) 0.1965(4) 0.3517(5) 0.0676(17) Uani 1 1 d . . . . .
H13A H 0.9806 0.2100 0.3772 0.101 Uiso 1 1 calc R U . . .
O14 O 0.7878(4) 0.4488(5) 0.5444(4) 0.0598(16) Uani 1 1 d . . . . .
O15 O 0.7677(6) 0.2892(5) 0.5112(4) 0.082(2) Uani 1 1 d . . . . .
O16 O 0.6292(4) 0.3803(5) 0.5619(4) 0.0643(18) Uani 1 1 d . . . . .
O17 O 0.7765(4) 0.4066(4) 0.6595(3) 0.0511(14) Uani 1 1 d . . . . .
O18 O 0.1418(5) 0.2559(5) 0.4274(4) 0.0726(18) Uani 1 1 d . . . . .
O19 O 0.2533(6) 0.1918(5) 0.3124(4) 0.094(3) Uani 1 1 d . . . . .
O20 O 0.1622(6) 0.3158(5) 0.3258(5) 0.091(2) Uani 1 1 d . . . . .
O21 O 0.3013(5) 0.3443(6) 0.4300(4) 0.086(2) Uani 1 1 d . . . . .


_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
C1 N2 1.305(8) . ?
C1 N1 1.341(8) . ?
C1 N4 1.430(8) . ?
C2 N6 1.327(9) . ?
C2 N3 1.351(9) . ?
C2 N2 1.366(8) . ?
C3 N3 1.301(8) . ?
C3 N1 1.350(8) . ?
C3 N7 1.410(9) . ?
C4 N6 1.465(11) . ?
C4 C5 1.496(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.374(12) . ?
C5 C10 1.398(12) . ?
C6 C7 1.373(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.344(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N6 1.455(11) . ?
C11 C12 1.508(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.357(15) . ?
C12 C17 1.389(14) . ?
C13 C14 1.411(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.472(9) . ?
C18 C19 1.505(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N5 1.357(9) . ?
C19 C20 1.371(10) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(10) . ?
C22 H22 0.9300 . ?
C23 N5 1.351(9) . ?
C23 H23 0.9300 . ?
C24 N7 1.487(8) . ?
C24 C25 1.509(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N8 1.349(9) . ?
C25 C26 1.374(10) . ?
C26 C27 1.360(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(10) . ?
C28 H28 0.9300 . ?
C29 N8 1.342(9) . ?
C29 H29 0.9300 . ?
C30 O5 1.244(9) . ?
C30 O4 1.262(9) . ?
C30 C31 1.509(10) . ?
C31 C36 1.366(11) . ?
C31 C32 1.379(11) . ?
C32 C33 1.411(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O7 1.259(9) . ?
C37 O6 1.262(9) . ?
C37 C38 1.492(10) . ?
C38 C39 1.390(12) . ?
C38 C43 1.394(12) . ?
C39 C40 1.390(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 O12 1.438(10) . ?
C44 C46 1.502(16) . ?
C44 C45 1.523(14) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O13 1.410(10) . ?
C47 C49 1.489(14) . ?
C47 C48 1.495(15) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 Cl5 1.695(14) . ?
C50 Cl4 1.757(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
Cl1 O10 1.411(6) . ?
Cl1 O11 1.411(6) . ?
Cl1 O9 1.416(6) . ?
Cl1 O8 1.469(5) . ?
Cl2 O16 1.415(5) . ?
Cl2 O15 1.416(6) . ?
Cl2 O17 1.437(5) . ?
Cl2 O14 1.439(6) . ?
Cl3 O21 1.417(7) . ?
Cl3 O20 1.419(7) . ?
Cl3 O19 1.422(6) . ?
Cl3 O18 1.458(7) . ?
Cu1 O1 1.918(4) . ?
Cu1 O1 1.950(4) 2_766 ?
Cu1 N1 2.013(5) . ?
Cu1 O2 2.017(4) . ?
Cu1 O3 2.284(4) . ?
Cu1 Cu1 2.9127(14) 2_766 ?
Cu2 O3 1.904(5) . ?
Cu2 O4 1.947(4) . ?
Cu2 N5 1.963(6) . ?
Cu2 N4 2.128(5) . ?
Cu3 O6 1.924(4) . ?
Cu3 O2 1.955(4) . ?
Cu3 N8 1.987(6) . ?
Cu3 N7 2.083(5) . ?
Cu3 O12 2.272(6) . ?
Cu4 O7 1.909(5) . ?
Cu4 O5 1.915(5) . ?
Cu4 O3 1.930(4) . ?
Cu4 O2 2.000(5) . ?
Cu4 O8 2.430(5) . ?
N4 H4 0.93(7) . ?
N7 H7A 0.847(10) . ?
O1 Cu1 1.950(4) 2_766 ?
O1 H1 0.846(10) . ?
O2 H2 0.79(7) . ?
O3 H3 0.845(10) . ?
O12 H12 0.79(9) . ?
O13 H13A 0.8200 . ?

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
N2 C1 N1 127.7(6) . . ?
N2 C1 N4 116.2(6) . . ?
N1 C1 N4 116.1(5) . . ?
N6 C2 N3 118.3(6) . . ?
N6 C2 N2 117.6(6) . . ?
N3 C2 N2 124.1(6) . . ?
N3 C3 N1 127.5(6) . . ?
N3 C3 N7 117.3(6) . . ?
N1 C3 N7 115.2(6) . . ?
N6 C4 C5 112.8(8) . . ?
N6 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N6 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 116.6(9) . . ?
C6 C5 C4 122.9(8) . . ?
C10 C5 C4 120.4(8) . . ?
C7 C6 C5 122.5(9) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.1(10) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 119.8(10) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.6(9) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 120.9(9) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
N6 C11 C12 112.6(9) . . ?
N6 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N6 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 121.8(10) . . ?
C13 C12 C11 120.4(9) . . ?
C17 C12 C11 117.3(11) . . ?
C12 C13 C14 119.3(10) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 115.7(12) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C14 C15 C16 126.0(11) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C17 C16 C15 114.7(11) . . ?
C17 C16 H16 122.6 . . ?
C15 C16 H16 122.6 . . ?
C16 C17 C12 121.3(12) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N4 C18 C19 111.2(6) . . ?
N4 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 121.6(7) . . ?
N5 C19 C18 114.9(6) . . ?
C20 C19 C18 123.4(7) . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 119.9(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 118.7(7) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N5 C23 C22 122.2(7) . . ?
N5 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
N7 C24 C25 108.5(6) . . ?
N7 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
N7 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N8 C25 C26 121.5(7) . . ?
N8 C25 C24 115.5(6) . . ?
C26 C25 C24 123.0(7) . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 118.0(7) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
N8 C29 C28 123.0(8) . . ?
N8 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
O5 C30 O4 127.4(7) . . ?
O5 C30 C31 115.4(7) . . ?
O4 C30 C31 117.2(7) . . ?
C36 C31 C32 119.9(7) . . ?
C36 C31 C30 119.1(8) . . ?
C32 C31 C30 121.0(8) . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.0(8) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O7 C37 O6 126.4(7) . . ?
O7 C37 C38 117.0(8) . . ?
O6 C37 C38 116.5(8) . . ?
C39 C38 C43 119.1(7) . . ?
C39 C38 C37 119.8(8) . . ?
C43 C38 C37 121.0(8) . . ?
C40 C39 C38 119.7(8) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.1(8) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.4(9) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 120.1(8) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
O12 C44 C46 110.3(10) . . ?
O12 C44 C45 111.2(9) . . ?
C46 C44 C45 110.2(10) . . ?
O12 C44 H44 108.3 . . ?
C46 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C47 C49 111.6(9) . . ?
O13 C47 C48 109.7(9) . . ?
C49 C47 C48 111.0(9) . . ?
O13 C47 H47 108.1 . . ?
C49 C47 H47 108.1 . . ?
C48 C47 H47 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl5 C50 Cl4 113.4(8) . . ?
Cl5 C50 H50A 108.9 . . ?
Cl4 C50 H50A 108.9 . . ?
Cl5 C50 H50B 108.9 . . ?
Cl4 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
O10 Cl1 O11 109.6(4) . . ?
O10 Cl1 O9 112.0(4) . . ?
O11 Cl1 O9 109.9(4) . . ?
O10 Cl1 O8 108.5(3) . . ?
O11 Cl1 O8 109.4(3) . . ?
O9 Cl1 O8 107.4(3) . . ?
O16 Cl2 O15 111.8(4) . . ?
O16 Cl2 O17 111.7(3) . . ?
O15 Cl2 O17 110.5(4) . . ?
O16 Cl2 O14 106.8(4) . . ?
O15 Cl2 O14 108.0(4) . . ?
O17 Cl2 O14 108.0(3) . . ?
O21 Cl3 O20 111.4(5) . . ?
O21 Cl3 O19 110.8(4) . . ?
O20 Cl3 O19 109.5(4) . . ?
O21 Cl3 O18 109.0(4) . . ?
O20 Cl3 O18 106.9(5) . . ?
O19 Cl3 O18 109.2(5) . . ?
O1 Cu1 O1 82.3(2) . 2_766 ?
O1 Cu1 N1 168.48(19) . . ?
O1 Cu1 N1 89.50(19) 2_766 . ?
O1 Cu1 O2 95.89(19) . . ?
O1 Cu1 O2 177.50(19) 2_766 . ?
N1 Cu1 O2 92.54(19) . . ?
O1 Cu1 O3 96.93(17) . . ?
O1 Cu1 O3 100.71(17) 2_766 . ?
N1 Cu1 O3 92.51(18) . . ?
O2 Cu1 O3 77.76(17) . . ?
O1 Cu1 Cu1 41.56(13) . 2_766 ?
O1 Cu1 Cu1 40.73(13) 2_766 2_766 ?
N1 Cu1 Cu1 129.74(14) . 2_766 ?
O2 Cu1 Cu1 137.43(14) . 2_766 ?
O3 Cu1 Cu1 101.76(11) . 2_766 ?
O3 Cu2 O4 96.87(19) . . ?
O3 Cu2 N5 170.6(2) . . ?
O4 Cu2 N5 92.5(2) . . ?
O3 Cu2 N4 88.7(2) . . ?
O4 Cu2 N4 174.0(2) . . ?
N5 Cu2 N4 82.0(2) . . ?
O6 Cu3 O2 98.60(19) . . ?
O6 Cu3 N8 90.7(2) . . ?
O2 Cu3 N8 164.2(2) . . ?
O6 Cu3 N7 170.9(2) . . ?
O2 Cu3 N7 90.51(19) . . ?
N8 Cu3 N7 80.6(2) . . ?
O6 Cu3 O12 90.9(2) . . ?
O2 Cu3 O12 95.4(2) . . ?
N8 Cu3 O12 97.2(2) . . ?
N7 Cu3 O12 87.7(2) . . ?
O7 Cu4 O5 84.0(2) . . ?
O7 Cu4 O3 172.7(2) . . ?
O5 Cu4 O3 94.16(19) . . ?
O7 Cu4 O2 94.44(19) . . ?
O5 Cu4 O2 177.2(2) . . ?
O3 Cu4 O2 87.05(18) . . ?
O7 Cu4 O8 105.56(19) . . ?
O5 Cu4 O8 96.17(19) . . ?
O3 Cu4 O8 81.68(18) . . ?
O2 Cu4 O8 86.51(18) . . ?
C1 N1 C3 112.1(5) . . ?
C1 N1 Cu1 123.2(4) . . ?
C3 N1 Cu1 124.6(4) . . ?
C1 N2 C2 113.8(6) . . ?
C3 N3 C2 114.4(5) . . ?
C1 N4 C18 115.0(5) . . ?
C1 N4 Cu2 109.8(4) . . ?
C18 N4 Cu2 105.0(4) . . ?
C1 N4 H4 101(4) . . ?
C18 N4 H4 119(4) . . ?
Cu2 N4 H4 107(4) . . ?
C23 N5 C19 118.4(6) . . ?
C23 N5 Cu2 125.5(5) . . ?
C19 N5 Cu2 116.1(5) . . ?
C2 N6 C11 121.4(7) . . ?
C2 N6 C4 122.9(7) . . ?
C11 N6 C4 115.5(7) . . ?
C3 N7 C24 115.0(6) . . ?
C3 N7 Cu3 108.3(4) . . ?
C24 N7 Cu3 105.8(4) . . ?
C3 N7 H7A 111(5) . . ?
C24 N7 H7A 111(5) . . ?
Cu3 N7 H7A 105(5) . . ?
C29 N8 C25 118.3(6) . . ?
C29 N8 Cu3 126.8(5) . . ?
C25 N8 Cu3 114.9(4) . . ?
Cu1 O1 Cu1 97.7(2) . 2_766 ?
Cu1 O1 H1 121(5) . . ?
Cu1 O1 H1 111(5) 2_766 . ?
Cu3 O2 Cu4 108.7(2) . . ?
Cu3 O2 Cu1 122.3(2) . . ?
Cu4 O2 Cu1 100.9(2) . . ?
Cu3 O2 H2 114(6) . . ?
Cu4 O2 H2 102(6) . . ?
Cu1 O2 H2 107(5) . . ?
Cu2 O3 Cu4 110.7(2) . . ?
Cu2 O3 Cu1 120.7(2) . . ?
Cu4 O3 Cu1 94.27(18) . . ?
Cu2 O3 H3 107(5) . . ?
Cu4 O3 H3 111(5) . . ?
Cu1 O3 H3 113(5) . . ?
C30 O4 Cu2 128.2(5) . . ?
C30 O5 Cu4 131.5(5) . . ?
C37 O6 Cu3 131.3(5) . . ?
C37 O7 Cu4 129.7(5) . . ?
Cl1 O8 Cu4 129.4(3) . . ?
C44 O12 Cu3 128.6(5) . . ?
C44 O12 H12 97(7) . . ?
Cu3 O12 H12 121(7) . . ?
C47 O13 H13A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C4 C5 C6 58.3(13) . . . . ?
N6 C4 C5 C10 -118.5(10) . . . . ?
C10 C5 C6 C7 -4.5(16) . . . . ?
C4 C5 C6 C7 178.5(10) . . . . ?
C5 C6 C7 C8 -0.7(17) . . . . ?
C6 C7 C8 C9 5.3(16) . . . . ?
C7 C8 C9 C10 -4.4(16) . . . . ?
C8 C9 C10 C5 -1.0(17) . . . . ?
C6 C5 C10 C9 5.3(16) . . . . ?
C4 C5 C10 C9 -177.6(10) . . . . ?
N6 C11 C12 C13 54.9(14) . . . . ?
N6 C11 C12 C17 -133.3(10) . . . . ?
C17 C12 C13 C14 7.9(18) . . . . ?
C11 C12 C13 C14 179.3(10) . . . . ?
C12 C13 C14 C15 -2.8(17) . . . . ?
C13 C14 C15 C16 -7.6(18) . . . . ?
C14 C15 C16 C17 12.5(18) . . . . ?
C15 C16 C17 C12 -6.8(17) . . . . ?
C13 C12 C17 C16 -2.7(19) . . . . ?
C11 C12 C17 C16 -174.4(11) . . . . ?
N4 C18 C19 N5 -28.0(9) . . . . ?
N4 C18 C19 C20 154.8(7) . . . . ?
N5 C19 C20 C21 -0.6(11) . . . . ?
C18 C19 C20 C21 176.5(7) . . . . ?
C19 C20 C21 C22 -0.3(11) . . . . ?
C20 C21 C22 C23 0.8(11) . . . . ?
C21 C22 C23 N5 -0.4(11) . . . . ?
N7 C24 C25 N8 25.4(9) . . . . ?
N7 C24 C25 C26 -153.7(7) . . . . ?
N8 C25 C26 C27 -1.2(12) . . . . ?
C24 C25 C26 C27 177.8(8) . . . . ?
C25 C26 C27 C28 -0.4(13) . . . . ?
C26 C27 C28 C29 1.7(13) . . . . ?
C27 C28 C29 N8 -1.5(13) . . . . ?
O5 C30 C31 C36 -10.4(10) . . . . ?
O4 C30 C31 C36 169.1(7) . . . . ?
O5 C30 C31 C32 171.4(7) . . . . ?
O4 C30 C31 C32 -9.1(11) . . . . ?
C36 C31 C32 C33 -0.9(12) . . . . ?
C30 C31 C32 C33 177.3(7) . . . . ?
C31 C32 C33 C34 -1.8(12) . . . . ?
C32 C33 C34 C35 3.4(12) . . . . ?
C33 C34 C35 C36 -2.3(12) . . . . ?
C32 C31 C36 C35 2.0(12) . . . . ?
C30 C31 C36 C35 -176.2(7) . . . . ?
C34 C35 C36 C31 -0.4(12) . . . . ?
O7 C37 C38 C39 -12.9(12) . . . . ?
O6 C37 C38 C39 166.0(8) . . . . ?
O7 C37 C38 C43 168.3(8) . . . . ?
O6 C37 C38 C43 -12.8(12) . . . . ?
C43 C38 C39 C40 1.8(14) . . . . ?
C37 C38 C39 C40 -177.1(8) . . . . ?
C38 C39 C40 C41 -1.4(14) . . . . ?
C39 C40 C41 C42 0.4(14) . . . . ?
C40 C41 C42 C43 0.2(14) . . . . ?
C41 C42 C43 C38 0.1(14) . . . . ?
C39 C38 C43 C42 -1.1(14) . . . . ?
C37 C38 C43 C42 177.7(8) . . . . ?
N2 C1 N1 C3 3.4(9) . . . . ?
N4 C1 N1 C3 -177.4(5) . . . . ?
N2 C1 N1 Cu1 -177.5(5) . . . . ?
N4 C1 N1 Cu1 1.7(7) . . . . ?
N3 C3 N1 C1 -2.7(8) . . . . ?
N7 C3 N1 C1 175.5(5) . . . . ?
N3 C3 N1 Cu1 178.2(5) . . . . ?
N7 C3 N1 Cu1 -3.6(7) . . . . ?
N1 C1 N2 C2 0.7(9) . . . . ?
N4 C1 N2 C2 -178.5(5) . . . . ?
N6 C2 N2 C1 172.0(6) . . . . ?
N3 C2 N2 C1 -6.1(8) . . . . ?
N1 C3 N3 C2 -1.9(9) . . . . ?
N7 C3 N3 C2 179.9(5) . . . . ?
N6 C2 N3 C3 -171.5(6) . . . . ?
N2 C2 N3 C3 6.7(9) . . . . ?
N2 C1 N4 C18 15.2(8) . . . . ?
N1 C1 N4 C18 -164.1(5) . . . . ?
N2 C1 N4 Cu2 -102.9(5) . . . . ?
N1 C1 N4 Cu2 77.8(6) . . . . ?
C19 C18 N4 C1 -86.1(7) . . . . ?
C19 C18 N4 Cu2 34.7(6) . . . . ?
C22 C23 N5 C19 -0.4(10) . . . . ?
C22 C23 N5 Cu2 178.7(5) . . . . ?
C20 C19 N5 C23 0.9(10) . . . . ?
C18 C19 N5 C23 -176.3(6) . . . . ?
C20 C19 N5 Cu2 -178.3(5) . . . . ?
C18 C19 N5 Cu2 4.5(8) . . . . ?
N3 C2 N6 C11 5.4(10) . . . . ?
N2 C2 N6 C11 -172.8(7) . . . . ?
N3 C2 N6 C4 178.7(6) . . . . ?
N2 C2 N6 C4 0.4(10) . . . . ?
C12 C11 N6 C2 -110.6(9) . . . . ?
C12 C11 N6 C4 75.7(11) . . . . ?
C5 C4 N6 C2 -97.2(9) . . . . ?
C5 C4 N6 C11 76.5(10) . . . . ?
N3 C3 N7 C24 -11.6(8) . . . . ?
N1 C3 N7 C24 170.0(5) . . . . ?
N3 C3 N7 Cu3 106.4(5) . . . . ?
N1 C3 N7 Cu3 -72.0(5) . . . . ?
C25 C24 N7 C3 80.3(7) . . . . ?
C25 C24 N7 Cu3 -39.1(7) . . . . ?
C28 C29 N8 C25 0.0(12) . . . . ?
C28 C29 N8 Cu3 179.1(6) . . . . ?
C26 C25 N8 C29 1.4(11) . . . . ?
C24 C25 N8 C29 -177.7(7) . . . . ?
C26 C25 N8 Cu3 -177.9(6) . . . . ?
C24 C25 N8 Cu3 3.1(8) . . . . ?
O5 C30 O4 Cu2 2.5(11) . . . . ?
C31 C30 O4 Cu2 -176.9(4) . . . . ?
O4 C30 O5 Cu4 3.3(12) . . . . ?
C31 C30 O5 Cu4 -177.2(5) . . . . ?
O7 C37 O6 Cu3 -5.7(13) . . . . ?
C38 C37 O6 Cu3 175.5(5) . . . . ?
O6 C37 O7 Cu4 -13.2(12) . . . . ?
C38 C37 O7 Cu4 165.6(5) . . . . ?
O10 Cl1 O8 Cu4 30.1(5) . . . . ?
O11 Cl1 O8 Cu4 -89.4(5) . . . . ?
O9 Cl1 O8 Cu4 151.4(5) . . . . ?
C46 C44 O12 Cu3 95.8(10) . . . . ?
C45 C44 O12 Cu3 -141.6(8) . . . . ?

_refine_diff_density_max         1.591
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_cyw0185-5_0m
_database_code_depnum_ccdc_archive 'CCDC 1508932'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H138 Cl2 Cu12 N34 O29'
_chemical_formula_weight         3546.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.219(2)
_cell_length_b                   15.7907(11)
_cell_length_c                   29.2134(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.1820(10)
_cell_angle_gamma                90
_cell_volume                     14174.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8479
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.13

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             7224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.6483
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51357
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16293
_reflns_number_gt                11253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16293
_refine_ls_number_parameters     971
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04329(2) 0.17897(3) 0.30549(2) 0.02095(10) Uani 1 1 d . . . . .
Cu2 Cu 0.08925(2) 0.31678(3) 0.37593(2) 0.02251(10) Uani 1 1 d . . . . .
Cu3 Cu 0.04602(2) 0.14000(3) 0.40483(2) 0.02085(10) Uani 1 1 d . . . . .
Cu4 Cu 0.04527(2) 0.15728(3) 0.21234(2) 0.02468(11) Uani 1 1 d . . . . .
Cu5 Cu 0.13422(2) 0.17229(3) 0.34419(2) 0.02033(10) Uani 1 1 d . . . . .
Cu6 Cu 0.18383(2) 0.31483(3) 0.43500(2) 0.02965(12) Uani 1 1 d . . . . .
N1 N 0.04516(8) 0.05556(18) 0.31375(9) 0.0203(6) Uani 1 1 d . . . . .
N5 N 0.12003(9) 0.06050(19) 0.31683(10) 0.0226(6) Uani 1 1 d . . . . .
N7 N 0.02906(9) 0.04587(18) 0.18877(10) 0.0220(6) Uani 1 1 d . . . . .
N6 N 0.19251(9) 0.1486(2) 0.33008(10) 0.0249(7) Uani 1 1 d . . . . .
C40 C 0.27509(12) 0.2901(3) 0.43941(13) 0.0316(9) Uani 1 1 d . . . . .
N9 N 0.00299(9) 0.05987(19) 0.42510(10) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.12922(10) 0.0456(2) 0.43389(11) 0.0208(7) Uani 1 1 d . . . . .
N14 N 0.15221(9) -0.02647(19) 0.43786(10) 0.0226(6) Uani 1 1 d . . . . .
N10 N 0.08656(8) 0.04843(18) 0.42896(10) 0.0208(6) Uani 1 1 d . . . . .
N3 N 0.01009(9) -0.07868(19) 0.31464(10) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.08656(9) -0.07092(19) 0.31425(10) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.08371(11) 0.0145(2) 0.31524(11) 0.0215(7) Uani 1 1 d . . . . .
N12 N 0.21261(9) 0.2030(2) 0.44411(10) 0.0249(7) Uani 1 1 d . . . . .
N15 N 0.21883(9) 0.05616(19) 0.44756(10) 0.0242(7) Uani 1 1 d . . . . .
N11 N 0.15019(9) 0.12262(19) 0.43535(10) 0.0223(6) Uani 1 1 d D . . . .
C1 C 0.00885(11) 0.0060(2) 0.31242(11) 0.0210(7) Uani 1 1 d . . . . .
C24 C 0.06630(11) -0.0080(2) 0.18628(13) 0.0275(8) Uani 1 1 d . . . . .
H24A H 0.0610 -0.0402 0.1576 0.033 Uiso 1 1 calc R U . . .
H24B H 0.0704 -0.0476 0.2121 0.033 Uiso 1 1 calc R U . . .
C29 C 0.13835(12) 0.1774(3) 0.20253(14) 0.0351(9) Uani 1 1 d . . . . .
H29 H 0.1357 0.2343 0.2098 0.042 Uiso 1 1 calc R U . . .
C36 C -0.04885(11) -0.0583(2) 0.45901(13) 0.0292(9) Uani 1 1 d . . . . .
H36 H -0.0660 -0.0978 0.4710 0.035 Uiso 1 1 calc R U . . .
N16 N 0.21939(9) -0.0896(2) 0.45017(11) 0.0287(7) Uani 1 1 d . . . . .
C38 C -0.03901(11) 0.0783(2) 0.42777(12) 0.0258(8) Uani 1 1 d . . . . .
H38 H -0.0501 0.1313 0.4182 0.031 Uiso 1 1 calc R U . . .
C34 C 0.01880(11) -0.0169(2) 0.43798(11) 0.0217(7) Uani 1 1 d . . . . .
N8 N 0.10308(9) 0.1273(2) 0.19815(10) 0.0268(7) Uani 1 1 d . . . . .
N4 N 0.05247(10) -0.19929(19) 0.31596(11) 0.0302(7) Uani 1 1 d . . . . .
C32 C 0.19525(10) 0.1268(2) 0.44310(11) 0.0207(7) Uani 1 1 d . . . . .
N13 N 0.24556(10) 0.3527(2) 0.43491(11) 0.0323(8) Uani 1 1 d . . . . .
C31 C 0.19599(11) -0.0163(2) 0.44505(12) 0.0224(7) Uani 1 1 d . . . . .
C33 C 0.06501(11) -0.0331(2) 0.43311(12) 0.0243(8) Uani 1 1 d . . . . .
H33A H 0.0800 -0.0637 0.4601 0.029 Uiso 1 1 calc R U . . .
H33B H 0.0659 -0.0674 0.4057 0.029 Uiso 1 1 calc R U . . .
C4 C 0.15905(11) 0.0112(2) 0.31423(13) 0.0258(8) Uani 1 1 d . . . . .
H4A H 0.1547 -0.0212 0.2856 0.031 Uiso 1 1 calc R U . . .
H4B H 0.1645 -0.0283 0.3400 0.031 Uiso 1 1 calc R U . . .
C2 C 0.04938(11) -0.1131(2) 0.31453(12) 0.0241(8) Uani 1 1 d . . . . .
C5 C 0.19752(11) 0.0686(2) 0.31584(12) 0.0254(8) Uani 1 1 d . . . . .
C25 C 0.10661(11) 0.0449(2) 0.18813(12) 0.0260(8) Uani 1 1 d . . . . .
C39 C 0.25944(11) 0.2033(2) 0.44731(13) 0.0293(8) Uani 1 1 d . . . . .
H39A H 0.2675 0.1650 0.4243 0.035 Uiso 1 1 calc R U . . .
H39B H 0.2732 0.1836 0.4778 0.035 Uiso 1 1 calc R U . . .
C10 C 0.09420(12) -0.2430(2) 0.31574(15) 0.0357(10) Uani 1 1 d . . . . .
H10A H 0.0961 -0.2916 0.3363 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1179 -0.2050 0.3279 0.043 Uiso 1 1 calc R U . . .
C26 C 0.14628(12) 0.0112(3) 0.18179(14) 0.0371(10) Uani 1 1 d . . . . .
H26 H 0.1485 -0.0459 0.1747 0.044 Uiso 1 1 calc R U . . .
C17 C 0.01434(12) -0.2547(2) 0.31164(14) 0.0345(9) Uani 1 1 d . . . . .
H17A H 0.0150 -0.2941 0.2863 0.041 Uiso 1 1 calc R U . . .
H17B H -0.0118 -0.2206 0.3038 0.041 Uiso 1 1 calc R U . . .
C9 C 0.22615(12) 0.2027(3) 0.33308(13) 0.0324(9) Uani 1 1 d . . . . .
H9 H 0.2226 0.2579 0.3428 0.039 Uiso 1 1 calc R U . . .
C53 C 0.29289(12) -0.0787(3) 0.42686(15) 0.0349(9) Uani 1 1 d . . . . .
C51 C 0.19388(14) -0.1772(3) 0.53107(15) 0.0410(10) Uani 1 1 d . . . . .
H51 H 0.2216 -0.1536 0.5371 0.049 Uiso 1 1 calc R U . . .
C18 C 0.01197(12) -0.3041(2) 0.35512(15) 0.0323(9) Uani 1 1 d . . . . .
C35 C -0.00659(11) -0.0772(2) 0.45559(12) 0.0269(8) Uani 1 1 d . . . . .
H35 H 0.0050 -0.1300 0.4650 0.032 Uiso 1 1 calc R U . . .
C52 C 0.26667(11) -0.0865(3) 0.46527(14) 0.0327(9) Uani 1 1 d . . . . .
H52A H 0.2758 -0.1374 0.4829 0.039 Uiso 1 1 calc R U . . .
H52B H 0.2736 -0.0387 0.4862 0.039 Uiso 1 1 calc R U . . .
C46 C 0.17415(13) -0.1922(2) 0.48578(15) 0.0333(9) Uani 1 1 d . . . . .
C45 C 0.19676(13) -0.1705(2) 0.44555(14) 0.0334(9) Uani 1 1 d . . . . .
H45A H 0.2176 -0.2149 0.4425 0.040 Uiso 1 1 calc R U . . .
H45B H 0.1753 -0.1698 0.4172 0.040 Uiso 1 1 calc R U . . .
C37 C -0.06561(11) 0.0202(3) 0.44447(13) 0.0284(8) Uani 1 1 d . . . . .
H37 H -0.0943 0.0337 0.4459 0.034 Uiso 1 1 calc R U . . .
C49 C 0.13295(19) -0.2324(3) 0.5603(2) 0.0645(16) Uani 1 1 d . . . . .
H49 H 0.1193 -0.2453 0.5853 0.077 Uiso 1 1 calc R U . . .
C6 C 0.23646(12) 0.0418(3) 0.30426(14) 0.0352(9) Uani 1 1 d . . . . .
H6 H 0.2394 -0.0134 0.2942 0.042 Uiso 1 1 calc R U . . .
C7 C 0.27065(13) 0.0975(3) 0.30777(15) 0.0429(11) Uani 1 1 d . . . . .
H7 H 0.2971 0.0801 0.3004 0.051 Uiso 1 1 calc R U . . .
C23 C 0.00147(16) -0.2644(3) 0.39408(17) 0.0522(12) Uani 1 1 d . . . . .
H23 H -0.0036 -0.2064 0.3933 0.063 Uiso 1 1 calc R U . . .
C42 C 0.33080(15) 0.3888(4) 0.42956(18) 0.0577(14) Uani 1 1 d . . . . .
H42 H 0.3595 0.4007 0.4272 0.069 Uiso 1 1 calc R U . . .
C11 C 0.09966(12) -0.2722(3) 0.26862(16) 0.0362(10) Uani 1 1 d . . . . .
C8 C 0.26556(12) 0.1796(3) 0.32233(15) 0.0396(10) Uani 1 1 d . . . . .
H8 H 0.2883 0.2183 0.3248 0.048 Uiso 1 1 calc R U . . .
C28 C 0.17801(13) 0.1474(3) 0.19659(16) 0.0429(11) Uani 1 1 d . . . . .
H28 H 0.2019 0.1834 0.1996 0.051 Uiso 1 1 calc R U . . .
C41 C 0.31824(13) 0.3072(3) 0.43669(16) 0.0468(12) Uani 1 1 d . . . . .
H41 H 0.3385 0.2635 0.4397 0.056 Uiso 1 1 calc R U . . .
C27 C 0.18222(13) 0.0629(3) 0.18613(15) 0.0430(11) Uani 1 1 d . . . . .
H27 H 0.2090 0.0412 0.1821 0.052 Uiso 1 1 calc R U . . .
C14 C 0.11017(15) -0.3244(4) 0.1796(2) 0.0595(15) Uani 1 1 d . . . . .
H14 H 0.1136 -0.3422 0.1501 0.071 Uiso 1 1 calc R U . . .
C21 C 0.00592(17) -0.3947(3) 0.43538(19) 0.0620(15) Uani 1 1 d . . . . .
H21 H 0.0037 -0.4250 0.4622 0.074 Uiso 1 1 calc R U . . .
C54 C 0.33209(15) -0.0362(3) 0.43532(19) 0.0555(13) Uani 1 1 d . . . . .
H54 H 0.3409 -0.0101 0.4640 0.067 Uiso 1 1 calc R U . . .
C20 C 0.01666(16) -0.4361(3) 0.3978(2) 0.0595(15) Uani 1 1 d . . . . .
H20 H 0.0222 -0.4940 0.3991 0.071 Uiso 1 1 calc R U . . .
C44 C 0.25809(14) 0.4332(3) 0.42799(15) 0.0428(11) Uani 1 1 d . . . . .
H44 H 0.2374 0.4763 0.4246 0.051 Uiso 1 1 calc R U . . .
C43 C 0.30042(16) 0.4525(3) 0.42591(16) 0.0528(13) Uani 1 1 d . . . . .
H43 H 0.3086 0.5083 0.4221 0.063 Uiso 1 1 calc R U . . .
C19 C 0.01923(14) -0.3903(3) 0.35739(18) 0.0477(12) Uani 1 1 d . . . . .
H19 H 0.0259 -0.4184 0.3316 0.057 Uiso 1 1 calc R U . . .
C16 C 0.10571(19) -0.2150(3) 0.23473(18) 0.0643(15) Uani 1 1 d . . . . .
H16 H 0.1063 -0.1575 0.2416 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0997(2) -0.3548(3) 0.2568(2) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.0966 -0.3958 0.2788 0.103 Uiso 1 1 calc R U . . .
C47 C 0.13297(15) -0.2292(3) 0.47774(19) 0.0529(13) Uani 1 1 d . . . . .
H47 H 0.1190 -0.2405 0.4475 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1043(2) -0.3802(4) 0.2120(3) 0.102(3) Uani 1 1 d . . . . .
H13 H 0.1033 -0.4376 0.2048 0.123 Uiso 1 1 calc R U . . .
C50 C 0.17293(17) -0.1967(3) 0.56778(18) 0.0540(13) Uani 1 1 d . . . . .
H50 H 0.1866 -0.1850 0.5981 0.065 Uiso 1 1 calc R U . . .
C15 C 0.11097(19) -0.2406(4) 0.19055(19) 0.0674(16) Uani 1 1 d . . . . .
H15 H 0.1150 -0.2004 0.1684 0.081 Uiso 1 1 calc R U . . .
O1 O 0.08002(7) 0.19653(14) 0.36479(8) 0.0193(5) Uani 1 1 d . . . . .
O3 O 0.0000 0.1691(2) 0.2500 0.0213(7) Uani 1 2 d S T P . .
O2 O 0.14732(8) 0.28839(15) 0.36485(9) 0.0232(5) Uani 1 1 d D . . . .
O10 O 0.12577(8) 0.27724(17) 0.45549(9) 0.0315(6) Uani 1 1 d . U . . .
O4 O 0.05294(9) 0.29826(17) 0.29177(9) 0.0341(6) Uani 1 1 d . . . . .
O7 O 0.03250(8) 0.34574(16) 0.38961(10) 0.0314(6) Uani 1 1 d . . . . .
O8 O 0.10315(8) 0.43694(16) 0.38368(9) 0.0317(6) Uani 1 1 d . . . . .
O5 O 0.05927(8) 0.27689(17) 0.21776(9) 0.0337(6) Uani 1 1 d . . . . .
O6 O -0.00193(8) 0.22017(16) 0.38409(10) 0.0321(6) Uani 1 1 d . . . . .
O9 O 0.16608(8) 0.43183(17) 0.43537(9) 0.0341(6) Uani 1 1 d . . . . .
O11 O 0.06663(10) 0.23177(19) 0.47889(10) 0.0451(8) Uani 1 1 d . . . . .
C61 C 0.05737(12) 0.3245(2) 0.25239(14) 0.0299(9) Uani 1 1 d . . . . .
C59 C -0.00061(12) 0.3003(2) 0.38747(13) 0.0292(8) Uani 1 1 d . . . . .
C65 C 0.09520(13) 0.2846(3) 0.48023(14) 0.0335(9) Uani 1 1 d . U . . .
C63 C 0.13482(13) 0.4702(2) 0.41035(14) 0.0323(9) Uani 1 1 d . . . . .
C60 C -0.04282(13) 0.3440(3) 0.39059(16) 0.0426(11) Uani 1 1 d . . . . .
H60A H -0.0415 0.4017 0.3807 0.064 Uiso 1 1 calc R U . . .
H60B H -0.0476 0.3426 0.4222 0.064 Uiso 1 1 calc R U . . .
H60C H -0.0663 0.3155 0.3709 0.064 Uiso 1 1 calc R U . . .
C62 C 0.06234(15) 0.4178(3) 0.24611(16) 0.0463(11) Uani 1 1 d . . . . .
H62A H 0.0453 0.4350 0.2170 0.070 Uiso 1 1 calc R U . . .
H62B H 0.0924 0.4309 0.2463 0.070 Uiso 1 1 calc R U . . .
H62C H 0.0525 0.4475 0.2710 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.19967(5) 0.41504(9) 0.28375(4) 0.0637(4) Uani 1 1 d . . . . .
C58 C 0.28084(15) -0.1164(3) 0.38426(16) 0.0454(11) Uani 1 1 d . . . . .
H58 H 0.2543 -0.1447 0.3775 0.054 Uiso 1 1 calc R U . . .
O14 O 0.19861(18) 0.4204(3) 0.33175(14) 0.1043(17) Uani 1 1 d . . . . .
C57 C 0.30791(17) -0.1130(3) 0.35074(18) 0.0573(14) Uani 1 1 d . . . . .
H57 H 0.2997 -0.1396 0.3221 0.069 Uiso 1 1 calc R U . . .
C66 C 0.09621(18) 0.3625(3) 0.50824(19) 0.0677(16) Uani 1 1 d . . . . .
H66A H 0.0761 0.4029 0.4920 0.101 Uiso 1 1 calc R U . . .
H66B H 0.1250 0.3859 0.5132 0.101 Uiso 1 1 calc R U . . .
H66C H 0.0882 0.3493 0.5377 0.101 Uiso 1 1 calc R U . . .
O13 O 0.17085(15) 0.3480(3) 0.26675(16) 0.0999(16) Uani 1 1 d . . . . .
C64 C 0.13593(16) 0.5646(3) 0.41338(19) 0.0630(15) Uani 1 1 d . . . . .
H64A H 0.1399 0.5815 0.4454 0.095 Uiso 1 1 calc R U . . .
H64B H 0.1090 0.5872 0.3970 0.095 Uiso 1 1 calc R U . . .
H64C H 0.1596 0.5857 0.3997 0.095 Uiso 1 1 calc R U . . .
C56 C 0.34611(16) -0.0708(4) 0.3605(2) 0.0630(16) Uani 1 1 d . . . . .
H56 H 0.3641 -0.0686 0.3383 0.076 Uiso 1 1 calc R U . . .
O12 O 0.24133(15) 0.3966(4) 0.27574(19) 0.126(2) Uani 1 1 d . . . . .
C48 C 0.11271(18) -0.2495(3) 0.5158(2) 0.0690(17) Uani 1 1 d . . . . .
H48 H 0.0854 -0.2747 0.5107 0.083 Uiso 1 1 calc R U . . .
C22 C -0.00164(18) -0.3091(3) 0.43383(19) 0.0632(15) Uani 1 1 d . . . . .
H22 H -0.0088 -0.2814 0.4595 0.076 Uiso 1 1 calc R U . . .
C55 C 0.35860(16) -0.0317(4) 0.4020(2) 0.0686(16) Uani 1 1 d . . . . .
H55 H 0.3847 -0.0021 0.4081 0.082 Uiso 1 1 calc R U . . .
O15 O 0.1854(2) 0.4913(3) 0.26155(18) 0.131(2) Uani 1 1 d . . . . .
H11 H 0.135(2) 0.167(3) 0.437(3) 0.157 Uiso 1 1 d D U . . .
H2 H 0.159(2) 0.322(4) 0.351(2) 0.157 Uiso 1 1 d D U . . .
C68 C 0.21062(18) 0.7517(7) 0.2902(2) 0.157(5) Uani 1 1 d . . . . .
H68A H 0.1933 0.7997 0.2955 0.235 Uiso 1 1 calc R U . . .
H68B H 0.1968 0.7225 0.2627 0.235 Uiso 1 1 calc R U . . .
H68C H 0.2390 0.7705 0.2862 0.235 Uiso 1 1 calc R U . . .
N17 N 0.22449(19) 0.6543(4) 0.3669(3) 0.099(2) Uani 1 1 d . . . . .
C67 C 0.2152(3) 0.6893(7) 0.3336(4) 0.131(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.921(2) . ?
Cu1 O3 1.9246(5) . ?
Cu1 O4 1.960(3) . ?
Cu1 N1 1.963(3) . ?
Cu1 Cu4 2.7429(6) 2 ?
Cu1 Cu4 2.7543(6) . ?
Cu1 Cu5 2.8658(6) . ?
Cu1 Cu3 2.9529(6) . ?
Cu2 O7 1.938(2) . ?
Cu2 O1 1.939(2) . ?
Cu2 O2 1.949(2) . ?
Cu2 O8 1.951(3) . ?
Cu2 Cu5 2.9150(6) . ?
Cu3 O1 1.931(2) . ?
Cu3 N10 1.968(3) . ?
Cu3 O6 1.972(2) . ?
Cu3 N9 2.009(3) . ?
Cu4 N7 1.924(3) . ?
Cu4 O5 1.939(3) . ?
Cu4 O3 1.9474(5) . ?
Cu4 N8 1.979(3) . ?
Cu4 Cu1 2.7428(6) 2 ?
Cu5 O1 1.932(2) . ?
Cu5 O2 1.951(2) . ?
Cu5 N5 1.956(3) . ?
Cu5 N6 1.972(3) . ?
Cu6 O9 1.930(3) . ?
Cu6 N12 1.978(3) . ?
Cu6 N13 2.018(3) . ?
Cu6 O10 2.093(2) . ?
Cu6 O2 2.202(3) . ?
N1 C3 1.361(4) . ?
N1 C1 1.372(4) . ?
N5 C3 1.340(4) . ?
N5 C4 1.459(4) . ?
N7 C1 1.335(4) 2 ?
N7 C24 1.452(4) . ?
N6 C9 1.345(5) . ?
N6 C5 1.347(5) . ?
C40 N13 1.342(5) . ?
C40 C41 1.390(5) . ?
C40 C39 1.486(5) . ?
N9 C34 1.337(4) . ?
N9 C38 1.359(4) . ?
C30 N10 1.315(4) . ?
C30 N14 1.339(4) . ?
C30 N11 1.379(4) . ?
N14 C31 1.355(4) . ?
N10 C33 1.468(4) . ?
N3 C1 1.340(4) . ?
N3 C2 1.342(4) . ?
N2 C2 1.339(4) . ?
N2 C3 1.352(4) . ?
N12 C32 1.319(4) . ?
N12 C39 1.449(4) . ?
N15 C32 1.329(4) . ?
N15 C31 1.344(5) . ?
N11 C32 1.386(4) . ?
N11 H11 0.849(10) . ?
C1 N7 1.335(4) 2 ?
C24 C25 1.503(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C29 N8 1.344(5) . ?
C29 C28 1.365(5) . ?
C29 H29 0.9300 . ?
C36 C35 1.373(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
N16 C31 1.363(4) . ?
N16 C45 1.455(5) . ?
N16 C52 1.465(4) . ?
C38 C37 1.383(5) . ?
C38 H38 0.9300 . ?
C34 C35 1.395(5) . ?
C34 C33 1.497(5) . ?
N8 C25 1.343(5) . ?
N4 C2 1.365(5) . ?
N4 C17 1.465(5) . ?
N4 C10 1.476(5) . ?
N13 C44 1.356(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C4 C5 1.500(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.384(5) . ?
C25 C26 1.390(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C10 C11 1.489(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9300 . ?
C17 C18 1.503(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 C8 1.372(5) . ?
C9 H9 0.9300 . ?
C53 C58 1.371(6) . ?
C53 C54 1.379(6) . ?
C53 C52 1.506(5) . ?
C51 C46 1.378(6) . ?
C51 C50 1.386(6) . ?
C51 H51 0.9300 . ?
C18 C19 1.379(6) . ?
C18 C23 1.388(6) . ?
C35 H35 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C46 C47 1.394(6) . ?
C46 C45 1.513(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C37 H37 0.9300 . ?
C49 C50 1.352(7) . ?
C49 C48 1.368(8) . ?
C49 H49 0.9300 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9300 . ?
C23 C22 1.377(7) . ?
C23 H23 0.9300 . ?
C42 C41 1.373(7) . ?
C42 C43 1.374(7) . ?
C42 H42 0.9300 . ?
C11 C12 1.350(6) . ?
C11 C16 1.377(6) . ?
C8 H8 0.9300 . ?
C28 C27 1.381(6) . ?
C28 H28 0.9300 . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C14 C13 1.330(8) . ?
C14 C15 1.360(7) . ?
C14 H14 0.9300 . ?
C21 C20 1.368(7) . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C54 C55 1.387(7) . ?
C54 H54 0.9300 . ?
C20 C19 1.399(6) . ?
C20 H20 0.9300 . ?
C44 C43 1.368(6) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
C19 H19 0.9300 . ?
C16 C15 1.390(7) . ?
C16 H16 0.9300 . ?
C12 C13 1.399(8) . ?
C12 H12 0.9300 . ?
C47 C48 1.411(7) . ?
C47 H47 0.9300 . ?
C13 H13 0.9300 . ?
C50 H50 0.9300 . ?
C15 H15 0.9300 . ?
O3 Cu1 1.9246(5) 2 ?
O3 Cu4 1.9475(5) 2 ?
O2 H2 0.799(10) . ?
O10 C65 1.300(5) . ?
O4 C61 1.253(5) . ?
O7 C59 1.250(4) . ?
O8 C63 1.260(4) . ?
O5 C61 1.270(5) . ?
O6 C59 1.270(4) . ?
O9 C63 1.265(5) . ?
O11 C65 1.217(5) . ?
C61 C62 1.497(5) . ?
C59 C60 1.504(5) . ?
C65 C66 1.474(6) . ?
C63 C64 1.493(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Cl1 O12 1.392(5) . ?
Cl1 O15 1.402(5) . ?
Cl1 O14 1.411(4) . ?
Cl1 O13 1.420(4) . ?
C58 C57 1.403(6) . ?
C58 H58 0.9300 . ?
C57 C56 1.352(7) . ?
C57 H57 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C56 C55 1.355(8) . ?
C56 H56 0.9300 . ?
C48 H48 0.9300 . ?
C22 H22 0.9300 . ?
C55 H55 0.9300 . ?
C68 C67 1.593(13) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
N17 C67 1.111(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 171.71(8) . . ?
O1 Cu1 O4 87.53(10) . . ?
O3 Cu1 O4 90.90(12) . . ?
O1 Cu1 N1 91.86(10) . . ?
O3 Cu1 N1 91.41(13) . . ?
O4 Cu1 N1 167.60(12) . . ?
O1 Cu1 Cu4 127.61(7) . 2 ?
O3 Cu1 Cu4 45.235(16) . 2 ?
O4 Cu1 Cu4 105.51(8) . 2 ?
N1 Cu1 Cu4 84.64(8) . 2 ?
O1 Cu1 Cu4 142.64(7) . . ?
O3 Cu1 Cu4 44.991(16) . . ?
O4 Cu1 Cu4 83.47(8) . . ?
N1 Cu1 Cu4 89.57(8) . . ?
Cu4 Cu1 Cu4 89.698(17) 2 . ?
O1 Cu1 Cu5 42.08(6) . . ?
O3 Cu1 Cu5 145.94(3) . . ?
O4 Cu1 Cu5 86.49(8) . . ?
N1 Cu1 Cu5 84.78(8) . . ?
Cu4 Cu1 Cu5 164.85(2) 2 . ?
Cu4 Cu1 Cu5 101.042(17) . . ?
O1 Cu1 Cu3 40.09(6) . . ?
O3 Cu1 Cu3 134.83(4) . . ?
O4 Cu1 Cu3 115.00(8) . . ?
N1 Cu1 Cu3 71.17(8) . . ?
Cu4 Cu1 Cu3 90.786(17) 2 . ?
Cu4 Cu1 Cu3 160.60(2) . . ?
Cu5 Cu1 Cu3 75.527(15) . . ?
O7 Cu2 O1 98.72(10) . . ?
O7 Cu2 O2 177.66(11) . . ?
O1 Cu2 O2 82.06(10) . . ?
O7 Cu2 O8 86.52(11) . . ?
O1 Cu2 O8 174.39(10) . . ?
O2 Cu2 O8 92.78(10) . . ?
O7 Cu2 Cu5 139.41(8) . . ?
O1 Cu2 Cu5 41.05(6) . . ?
O2 Cu2 Cu5 41.65(7) . . ?
O8 Cu2 Cu5 133.51(8) . . ?
O1 Cu3 N10 99.74(10) . . ?
O1 Cu3 O6 89.18(10) . . ?
N10 Cu3 O6 170.62(11) . . ?
O1 Cu3 N9 159.57(11) . . ?
N10 Cu3 N9 81.54(11) . . ?
O6 Cu3 N9 89.08(11) . . ?
O1 Cu3 Cu1 39.83(7) . . ?
N10 Cu3 Cu1 114.22(8) . . ?
O6 Cu3 Cu1 71.08(8) . . ?
N9 Cu3 Cu1 121.07(8) . . ?
N7 Cu4 O5 163.99(12) . . ?
N7 Cu4 O3 96.83(12) . . ?
O5 Cu4 O3 92.05(12) . . ?
N7 Cu4 N8 84.16(12) . . ?
O5 Cu4 N8 92.83(12) . . ?
O3 Cu4 N8 157.06(10) . . ?
N7 Cu4 Cu1 81.58(8) . 2 ?
O5 Cu4 Cu1 95.68(8) . 2 ?
O3 Cu4 Cu1 44.563(15) . 2 ?
N8 Cu4 Cu1 156.33(9) . 2 ?
N7 Cu4 Cu1 114.64(9) . . ?
O5 Cu4 Cu1 80.92(8) . . ?
O3 Cu4 Cu1 44.323(15) . . ?
N8 Cu4 Cu1 114.66(9) . . ?
Cu1 Cu4 Cu1 88.524(17) 2 . ?
O1 Cu5 O2 82.22(10) . . ?
O1 Cu5 N5 99.13(10) . . ?
O2 Cu5 N5 173.99(11) . . ?
O1 Cu5 N6 173.98(11) . . ?
O2 Cu5 N6 95.29(11) . . ?
N5 Cu5 N6 83.92(12) . . ?
O1 Cu5 Cu1 41.79(7) . . ?
O2 Cu5 Cu1 103.08(7) . . ?
N5 Cu5 Cu1 74.63(8) . . ?
N6 Cu5 Cu1 144.20(9) . . ?
O1 Cu5 Cu2 41.25(7) . . ?
O2 Cu5 Cu2 41.61(7) . . ?
N5 Cu5 Cu2 138.53(8) . . ?
N6 Cu5 Cu2 136.83(9) . . ?
Cu1 Cu5 Cu2 66.262(15) . . ?
O9 Cu6 N12 168.02(11) . . ?
O9 Cu6 N13 89.53(13) . . ?
N12 Cu6 N13 81.55(13) . . ?
O9 Cu6 O10 90.33(11) . . ?
N12 Cu6 O10 95.98(11) . . ?
N13 Cu6 O10 163.71(12) . . ?
O9 Cu6 O2 94.87(10) . . ?
N12 Cu6 O2 95.98(11) . . ?
N13 Cu6 O2 113.10(11) . . ?
O10 Cu6 O2 83.13(9) . . ?
C3 N1 C1 116.8(3) . . ?
C3 N1 Cu1 118.9(2) . . ?
C1 N1 Cu1 123.8(2) . . ?
C3 N5 C4 114.7(3) . . ?
C3 N5 Cu5 129.2(2) . . ?
C4 N5 Cu5 111.9(2) . . ?
C1 N7 C24 115.9(3) 2 . ?
C1 N7 Cu4 128.0(2) 2 . ?
C24 N7 Cu4 113.0(2) . . ?
C9 N6 C5 118.9(3) . . ?
C9 N6 Cu5 127.2(3) . . ?
C5 N6 Cu5 113.8(2) . . ?
N13 C40 C41 120.5(4) . . ?
N13 C40 C39 117.1(3) . . ?
C41 C40 C39 122.5(4) . . ?
C34 N9 C38 119.3(3) . . ?
C34 N9 Cu3 114.9(2) . . ?
C38 N9 Cu3 125.7(2) . . ?
N10 C30 N14 123.8(3) . . ?
N10 C30 N11 116.1(3) . . ?
N14 C30 N11 120.2(3) . . ?
C30 N14 C31 115.1(3) . . ?
C30 N10 C33 115.5(3) . . ?
C30 N10 Cu3 129.7(2) . . ?
C33 N10 Cu3 113.5(2) . . ?
C1 N3 C2 115.0(3) . . ?
C2 N2 C3 115.8(3) . . ?
N5 C3 N2 118.9(3) . . ?
N5 C3 N1 118.7(3) . . ?
N2 C3 N1 122.4(3) . . ?
C32 N12 C39 114.2(3) . . ?
C32 N12 Cu6 129.6(2) . . ?
C39 N12 Cu6 115.8(2) . . ?
C32 N15 C31 115.5(3) . . ?
C30 N11 C32 120.6(3) . . ?
C30 N11 H11 118(5) . . ?
C32 N11 H11 120(5) . . ?
N7 C1 N3 119.3(3) 2 . ?
N7 C1 N1 117.2(3) 2 . ?
N3 C1 N1 123.4(3) . . ?
N7 C24 C25 110.2(3) . . ?
N7 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N7 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N8 C29 C28 122.0(4) . . ?
N8 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C31 N16 C45 119.6(3) . . ?
C31 N16 C52 119.8(3) . . ?
C45 N16 C52 120.3(3) . . ?
N9 C38 C37 121.6(3) . . ?
N9 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
N9 C34 C35 121.2(3) . . ?
N9 C34 C33 116.3(3) . . ?
C35 C34 C33 122.5(3) . . ?
C25 N8 C29 119.6(3) . . ?
C25 N8 Cu4 113.0(2) . . ?
C29 N8 Cu4 127.0(3) . . ?
C2 N4 C17 122.8(3) . . ?
C2 N4 C10 121.6(3) . . ?
C17 N4 C10 115.1(3) . . ?
N12 C32 N15 123.0(3) . . ?
N12 C32 N11 116.6(3) . . ?
N15 C32 N11 120.3(3) . . ?
C40 N13 C44 119.6(4) . . ?
C40 N13 Cu6 114.9(3) . . ?
C44 N13 Cu6 125.3(3) . . ?
N15 C31 N14 128.3(3) . . ?
N15 C31 N16 116.6(3) . . ?
N14 C31 N16 115.0(3) . . ?
N10 C33 C34 108.7(3) . . ?
N10 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
N10 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N5 C4 C5 110.3(3) . . ?
N5 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N5 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C2 N3 126.3(3) . . ?
N2 C2 N4 116.1(3) . . ?
N3 C2 N4 117.6(3) . . ?
N6 C5 C6 121.1(3) . . ?
N6 C5 C4 116.2(3) . . ?
C6 C5 C4 122.7(4) . . ?
N8 C25 C26 120.6(3) . . ?
N8 C25 C24 116.5(3) . . ?
C26 C25 C24 122.9(4) . . ?
N12 C39 C40 110.4(3) . . ?
N12 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
N12 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
N4 C10 C11 113.2(3) . . ?
N4 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N4 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N4 C17 C18 113.4(3) . . ?
N4 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N4 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N6 C9 C8 122.5(4) . . ?
N6 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C58 C53 C54 117.8(4) . . ?
C58 C53 C52 122.9(4) . . ?
C54 C53 C52 119.2(4) . . ?
C46 C51 C50 120.8(5) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C19 C18 C23 117.8(4) . . ?
C19 C18 C17 121.3(4) . . ?
C23 C18 C17 120.9(4) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N16 C52 C53 115.5(3) . . ?
N16 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
N16 C52 H52B 108.4 . . ?
C53 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C51 C46 C47 118.5(4) . . ?
C51 C46 C45 121.1(4) . . ?
C47 C46 C45 120.5(4) . . ?
N16 C45 C46 114.3(3) . . ?
N16 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
N16 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C22 C23 C18 121.5(5) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C12 C11 C16 116.3(5) . . ?
C12 C11 C10 122.7(4) . . ?
C16 C11 C10 121.0(4) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C53 C54 C55 121.3(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N13 C44 C43 121.5(4) . . ?
N13 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C43 C42 119.5(5) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C11 C16 C15 122.0(5) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C46 C47 C48 119.4(5) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C49 C50 C51 121.1(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
Cu1 O1 Cu3 100.08(10) . . ?
Cu1 O1 Cu5 96.12(10) . . ?
Cu3 O1 Cu5 134.61(12) . . ?
Cu1 O1 Cu2 109.88(11) . . ?
Cu3 O1 Cu2 115.60(11) . . ?
Cu5 O1 Cu2 97.71(10) . . ?
Cu1 O3 Cu1 170.7(2) . 2 ?
Cu1 O3 Cu4 90.686(18) . . ?
Cu1 O3 Cu4 90.201(18) 2 . ?
Cu1 O3 Cu4 90.205(19) . 2 ?
Cu1 O3 Cu4 90.685(18) 2 2 ?
Cu4 O3 Cu4 169.0(2) . 2 ?
Cu2 O2 Cu5 96.73(10) . . ?
Cu2 O2 Cu6 98.36(10) . . ?
Cu5 O2 Cu6 120.78(12) . . ?
Cu2 O2 H2 116(6) . . ?
Cu5 O2 H2 124(6) . . ?
Cu6 O2 H2 99(6) . . ?
C65 O10 Cu6 153.1(3) . . ?
C61 O4 Cu1 123.4(3) . . ?
C59 O7 Cu2 129.2(2) . . ?
C63 O8 Cu2 127.7(3) . . ?
C61 O5 Cu4 126.9(2) . . ?
C59 O6 Cu3 127.1(2) . . ?
C63 O9 Cu6 130.4(3) . . ?
O4 C61 O5 124.4(4) . . ?
O4 C61 C62 117.9(4) . . ?
O5 C61 C62 117.7(4) . . ?
O7 C59 O6 126.2(3) . . ?
O7 C59 C60 117.4(4) . . ?
O6 C59 C60 116.4(3) . . ?
O11 C65 O10 121.8(4) . . ?
O11 C65 C66 122.2(4) . . ?
O10 C65 C66 115.9(4) . . ?
O8 C63 O9 126.8(4) . . ?
O8 C63 C64 117.4(4) . . ?
O9 C63 C64 115.8(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 Cl1 O15 109.4(3) . . ?
O12 Cl1 O14 111.5(3) . . ?
O15 Cl1 O14 110.3(3) . . ?
O12 Cl1 O13 109.8(4) . . ?
O15 Cl1 O13 110.4(3) . . ?
O14 Cl1 O13 105.5(3) . . ?
C53 C58 C57 120.9(5) . . ?
C53 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C56 C57 C58 119.3(5) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C49 C48 C47 120.6(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C56 C55 C54 119.5(5) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N17 C67 C68 167.9(11) . . ?

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
N10 C30 N14 C31 -176.8(3) . . . . ?
N11 C30 N14 C31 2.5(5) . . . . ?
N14 C30 N10 C33 6.4(5) . . . . ?
N11 C30 N10 C33 -172.9(3) . . . . ?
N14 C30 N10 Cu3 -160.0(3) . . . . ?
N11 C30 N10 Cu3 20.7(5) . . . . ?
C4 N5 C3 N2 3.8(4) . . . . ?
Cu5 N5 C3 N2 -150.8(3) . . . . ?
C4 N5 C3 N1 -174.9(3) . . . . ?
Cu5 N5 C3 N1 30.5(4) . . . . ?
C2 N2 C3 N5 177.5(3) . . . . ?
C2 N2 C3 N1 -3.9(5) . . . . ?
C1 N1 C3 N5 -179.6(3) . . . . ?
Cu1 N1 C3 N5 8.2(4) . . . . ?
C1 N1 C3 N2 1.7(5) . . . . ?
Cu1 N1 C3 N2 -170.5(2) . . . . ?
N10 C30 N11 C32 176.3(3) . . . . ?
N14 C30 N11 C32 -3.0(5) . . . . ?
C2 N3 C1 N7 178.4(3) . . . 2 ?
C2 N3 C1 N1 -5.1(5) . . . . ?
C3 N1 C1 N7 179.6(3) . . . 2 ?
Cu1 N1 C1 N7 -8.6(4) . . . 2 ?
C3 N1 C1 N3 3.1(5) . . . . ?
Cu1 N1 C1 N3 174.9(2) . . . . ?
C1 N7 C24 C25 -179.8(3) 2 . . . ?
Cu4 N7 C24 C25 -18.0(4) . . . . ?
C34 N9 C38 C37 1.4(5) . . . . ?
Cu3 N9 C38 C37 -176.6(3) . . . . ?
C38 N9 C34 C35 -2.2(5) . . . . ?
Cu3 N9 C34 C35 176.0(3) . . . . ?
C38 N9 C34 C33 178.7(3) . . . . ?
Cu3 N9 C34 C33 -3.1(4) . . . . ?
C28 C29 N8 C25 0.7(6) . . . . ?
C28 C29 N8 Cu4 172.7(3) . . . . ?
C39 N12 C32 N15 4.0(5) . . . . ?
Cu6 N12 C32 N15 176.5(2) . . . . ?
C39 N12 C32 N11 -173.7(3) . . . . ?
Cu6 N12 C32 N11 -1.2(5) . . . . ?
C31 N15 C32 N12 -179.1(3) . . . . ?
C31 N15 C32 N11 -1.4(5) . . . . ?
C30 N11 C32 N12 -179.8(3) . . . . ?
C30 N11 C32 N15 2.4(5) . . . . ?
C41 C40 N13 C44 -0.5(6) . . . . ?
C39 C40 N13 C44 179.5(3) . . . . ?
C41 C40 N13 Cu6 175.6(3) . . . . ?
C39 C40 N13 Cu6 -4.4(4) . . . . ?
C32 N15 C31 N14 1.1(5) . . . . ?
C32 N15 C31 N16 -179.1(3) . . . . ?
C30 N14 C31 N15 -1.7(5) . . . . ?
C30 N14 C31 N16 178.5(3) . . . . ?
C45 N16 C31 N15 -177.0(3) . . . . ?
C52 N16 C31 N15 9.7(5) . . . . ?
C45 N16 C31 N14 2.8(5) . . . . ?
C52 N16 C31 N14 -170.5(3) . . . . ?
C30 N10 C33 C34 166.8(3) . . . . ?
Cu3 N10 C33 C34 -24.6(3) . . . . ?
N9 C34 C33 N10 17.8(4) . . . . ?
C35 C34 C33 N10 -161.2(3) . . . . ?
C3 N5 C4 C5 179.5(3) . . . . ?
Cu5 N5 C4 C5 -21.4(3) . . . . ?
C3 N2 C2 N3 1.6(5) . . . . ?
C3 N2 C2 N4 -176.7(3) . . . . ?
C1 N3 C2 N2 2.8(5) . . . . ?
C1 N3 C2 N4 -179.0(3) . . . . ?
C17 N4 C2 N2 -173.6(3) . . . . ?
C10 N4 C2 N2 -1.8(5) . . . . ?
C17 N4 C2 N3 8.0(5) . . . . ?
C10 N4 C2 N3 179.7(3) . . . . ?
C9 N6 C5 C6 -0.2(5) . . . . ?
Cu5 N6 C5 C6 179.6(3) . . . . ?
C9 N6 C5 C4 178.8(3) . . . . ?
Cu5 N6 C5 C4 -1.5(4) . . . . ?
N5 C4 C5 N6 15.1(4) . . . . ?
N5 C4 C5 C6 -166.0(3) . . . . ?
C29 N8 C25 C26 -0.7(5) . . . . ?
Cu4 N8 C25 C26 -173.7(3) . . . . ?
C29 N8 C25 C24 176.9(3) . . . . ?
Cu4 N8 C25 C24 3.9(4) . . . . ?
N7 C24 C25 N8 9.1(4) . . . . ?
N7 C24 C25 C26 -173.4(3) . . . . ?
C32 N12 C39 C40 169.5(3) . . . . ?
Cu6 N12 C39 C40 -4.1(4) . . . . ?
N13 C40 C39 N12 5.5(5) . . . . ?
C41 C40 C39 N12 -174.5(4) . . . . ?
C2 N4 C10 C11 -96.8(4) . . . . ?
C17 N4 C10 C11 75.6(4) . . . . ?
N8 C25 C26 C27 0.4(6) . . . . ?
C24 C25 C26 C27 -177.0(4) . . . . ?
C2 N4 C17 C18 -114.0(4) . . . . ?
C10 N4 C17 C18 73.8(4) . . . . ?
C5 N6 C9 C8 -0.2(6) . . . . ?
Cu5 N6 C9 C8 -179.9(3) . . . . ?
N4 C17 C18 C19 -109.0(4) . . . . ?
N4 C17 C18 C23 72.4(5) . . . . ?
C37 C36 C35 C34 0.6(5) . . . . ?
N9 C34 C35 C36 1.2(5) . . . . ?
C33 C34 C35 C36 -179.8(3) . . . . ?
C31 N16 C52 C53 -89.1(4) . . . . ?
C45 N16 C52 C53 97.7(4) . . . . ?
C58 C53 C52 N16 -35.0(6) . . . . ?
C54 C53 C52 N16 149.1(4) . . . . ?
C50 C51 C46 C47 -1.4(6) . . . . ?
C50 C51 C46 C45 179.7(4) . . . . ?
C31 N16 C45 C46 -72.3(4) . . . . ?
C52 N16 C45 C46 101.0(4) . . . . ?
C51 C46 C45 N16 -42.0(5) . . . . ?
C47 C46 C45 N16 139.1(4) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
N9 C38 C37 C36 0.4(5) . . . . ?
N6 C5 C6 C7 0.6(6) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C19 C18 C23 C22 0.1(7) . . . . ?
C17 C18 C23 C22 178.7(4) . . . . ?
N4 C10 C11 C12 -111.3(5) . . . . ?
N4 C10 C11 C16 69.7(5) . . . . ?
N6 C9 C8 C7 0.2(6) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
N8 C29 C28 C27 -0.5(6) . . . . ?
C43 C42 C41 C40 1.0(7) . . . . ?
N13 C40 C41 C42 0.3(6) . . . . ?
C39 C40 C41 C42 -179.7(4) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C29 C28 C27 C26 0.2(7) . . . . ?
C58 C53 C54 C55 -0.1(7) . . . . ?
C52 C53 C54 C55 176.1(5) . . . . ?
C22 C21 C20 C19 -1.0(8) . . . . ?
C40 N13 C44 C43 -0.7(6) . . . . ?
Cu6 N13 C44 C43 -176.3(3) . . . . ?
N13 C44 C43 C42 1.9(7) . . . . ?
C41 C42 C43 C44 -2.0(8) . . . . ?
C23 C18 C19 C20 -0.8(7) . . . . ?
C17 C18 C19 C20 -179.5(4) . . . . ?
C21 C20 C19 C18 1.3(7) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
C10 C11 C16 C15 179.9(5) . . . . ?
C16 C11 C12 C13 -1.9(9) . . . . ?
C10 C11 C12 C13 179.1(6) . . . . ?
C51 C46 C47 C48 0.5(6) . . . . ?
C45 C46 C47 C48 179.5(4) . . . . ?
C15 C14 C13 C12 -1.0(11) . . . . ?
C11 C12 C13 C14 2.1(12) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C46 C51 C50 C49 1.2(7) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C11 C16 C15 C14 0.1(9) . . . . ?
Cu1 O4 C61 O5 -5.3(5) . . . . ?
Cu1 O4 C61 C62 177.0(3) . . . . ?
Cu4 O5 C61 O4 12.4(5) . . . . ?
Cu4 O5 C61 C62 -169.8(3) . . . . ?
Cu2 O7 C59 O6 14.2(6) . . . . ?
Cu2 O7 C59 C60 -167.7(3) . . . . ?
Cu3 O6 C59 O7 25.7(6) . . . . ?
Cu3 O6 C59 C60 -152.4(3) . . . . ?
Cu6 O10 C65 O11 -173.7(4) . . . . ?
Cu6 O10 C65 C66 8.9(8) . . . . ?
Cu2 O8 C63 O9 5.5(6) . . . . ?
Cu2 O8 C63 C64 -174.1(3) . . . . ?
Cu6 O9 C63 O8 12.6(6) . . . . ?
Cu6 O9 C63 C64 -167.8(3) . . . . ?
C54 C53 C58 C57 1.0(7) . . . . ?
C52 C53 C58 C57 -175.0(4) . . . . ?
C53 C58 C57 C56 -1.0(7) . . . . ?
C58 C57 C56 C55 -0.1(8) . . . . ?
C50 C49 C48 C47 -0.8(8) . . . . ?
C46 C47 C48 C49 0.6(8) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C18 C23 C22 C21 0.3(8) . . . . ?
C57 C56 C55 C54 1.0(9) . . . . ?
C53 C54 C55 C56 -1.0(8) . . . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.097

_shelxl_version_number           2014-3

