# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1950727'
loop_
_audit_author_name
_audit_author_address
'Xue-Song Wu'
;China
China
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H72 Cl2 Cu3 N28 O26'
_chemical_formula_weight         1887.00

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.980(5)
_cell_length_b                   12.321(5)
_cell_length_c                   12.797(5)
_cell_angle_alpha                76.231(5)
_cell_angle_beta                 75.919(5)
_cell_angle_gamma                83.363(5)
_cell_volume                     1776.2(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7138
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             969
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_process_details   SADABS(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11403
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.24
_reflns_number_total             7138
_reflns_number_gt                5578
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0937P)²+0.8381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7138
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C30 C 0.4338(3) 0.3105(3) 0.5062(3) 0.0200(8) Uani 1 1 d . . .
C5 C 0.7298(3) 0.3215(3) 0.6312(3) 0.0234(8) Uani 1 1 d . . .
H5 H 0.6648 0.3708 0.6335 0.028 Uiso 1 1 calc R . .
C6 C 0.8376(4) 0.4812(4) 0.6389(4) 0.0396(11) Uani 1 1 d . . .
H6A H 0.9115 0.5082 0.5960 0.048 Uiso 1 1 calc R . .
H6B H 0.7779 0.5265 0.6061 0.048 Uiso 1 1 calc R . .
C33 C 0.2785(3) 0.0636(3) 0.4826(3) 0.0199(8) Uani 1 1 d . . .
C3 C 0.9301(4) 0.2893(4) 0.6247(3) 0.0298(9) Uani 1 1 d . . .
H3 H 1.0005 0.3137 0.6252 0.036 Uiso 1 1 calc R . .
C32 C 0.3403(3) 0.1734(3) 0.4404(3) 0.0214(8) Uani 1 1 d . . .
H32 H 0.2910 0.2338 0.4066 0.026 Uiso 1 1 calc R . .
C7 C 0.9103(4) 0.4364(4) 0.8140(4) 0.0389(11) Uani 1 1 d . . .
H7A H 0.9856 0.4410 0.7639 0.047 Uiso 1 1 calc R . .
H7B H 0.8945 0.3580 0.8412 0.047 Uiso 1 1 calc R . .
C1 C 0.8155(4) 0.1458(4) 0.6189(4) 0.0311(10) Uani 1 1 d . . .
H1 H 0.8098 0.0718 0.6165 0.037 Uiso 1 1 calc R . .
C2 C 0.9221(4) 0.1823(4) 0.6152(4) 0.0328(10) Uani 1 1 d . . .
H2 H 0.9879 0.1342 0.6063 0.039 Uiso 1 1 calc R . .
C8 C 0.9111(6) 0.4875(7) 0.9089(6) 0.081(2) Uani 1 1 d . . .
H8A H 0.9011 0.5681 0.8842 0.097 Uiso 1 1 calc R . .
H8B H 0.8437 0.4641 0.9664 0.097 Uiso 1 1 calc R . .
C31 C 0.3717(3) 0.2012(3) 0.5390(3) 0.0192(8) Uani 1 1 d . . .
H31 H 0.2998 0.2117 0.5929 0.023 Uiso 1 1 calc R . .
O3 O 0.4390(2) 0.1107(2) 0.5906(2) 0.0189(5) Uani 1 1 d . . .
O1 O 0.5233(2) 0.3061(2) 0.5468(2) 0.0270(6) Uani 1 1 d . . .
N2 N 0.8218(3) 0.4950(3) 0.7542(4) 0.0440(10) Uani 1 1 d . . .
H2A H 0.8202 0.5686 0.7527 0.053 Uiso 1 1 calc R . .
H2B H 0.7526 0.4706 0.7929 0.053 Uiso 1 1 calc R . .
C4 C 0.8328(4) 0.3599(3) 0.6333(3) 0.0263(9) Uani 1 1 d . . .
N1 N 0.7198(3) 0.2160(3) 0.6260(3) 0.0242(7) Uani 1 1 d . . .
Cl1 Cl 0.56841(11) 0.02091(10) 0.78155(9) 0.0390(3) Uani 1 1 d . . .
O5 O 0.3438(2) -0.0274(2) 0.4934(2) 0.0217(6) Uani 1 1 d . . .
O4 O 0.4484(2) 0.1585(2) 0.3640(2) 0.0277(6) Uani 1 1 d . . .
O6 O 0.1729(2) 0.0672(2) 0.5067(3) 0.0338(7) Uani 1 1 d . . .
O2 O 0.3990(3) 0.3935(2) 0.4468(3) 0.0325(7) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.01760(17) Uani 1 2 d S . .
Cu1 Cu 0.56948(4) 0.15950(4) 0.62613(4) 0.02158(15) Uani 1 1 d . . .
C9 C 1.0025(7) 0.4661(10) 0.9550(6) 0.112(4) Uani 1 1 d . . .
H9A H 1.0716 0.4831 0.8976 0.134 Uiso 1 1 calc R . .
H9B H 1.0083 0.3868 0.9882 0.134 Uiso 1 1 calc R . .
N11 N 0.8198(3) 0.1759(3) 1.1794(3) 0.0280(8) Uani 1 1 d . . .
O7 O 0.6238(3) 0.5339(2) 0.9681(2) 0.0319(7) Uani 1 1 d . . .
O10 O 1.1588(2) 0.3369(2) 0.6992(2) 0.0296(6) Uani 1 1 d . . .
N8 N 1.2889(3) 0.2698(3) 0.8084(3) 0.0266(7) Uani 1 1 d . . .
O12 O 0.7804(3) 0.7237(3) 0.7604(2) 0.0326(7) Uani 1 1 d . . .
O11 O 1.0412(3) 0.6247(2) 0.6358(2) 0.0311(7) Uani 1 1 d . . .
N14 N 0.6336(3) 0.6753(3) 1.0539(3) 0.0253(7) Uani 1 1 d . . .
C10 C 0.6232(3) 0.5656(3) 1.0512(3) 0.0235(8) Uani 1 1 d . . .
N7 N 1.2940(3) 0.4474(3) 0.7163(3) 0.0225(7) Uani 1 1 d . . .
O9 O 1.0017(3) 0.1558(3) 0.9000(3) 0.0363(7) Uani 1 1 d . . .
N5 N 1.0865(3) 0.7759(3) 0.6909(3) 0.0238(7) Uani 1 1 d . . .
N3 N 0.7434(3) 0.8081(3) 0.9082(3) 0.0253(7) Uani 1 1 d . . .
C13 C 1.1084(3) 0.6742(3) 0.6619(3) 0.0221(8) Uani 1 1 d . . .
N10 N 1.0090(3) 0.1165(3) 1.0845(3) 0.0257(7) Uani 1 1 d . . .
C12 C 1.2375(3) 0.3499(3) 0.7379(3) 0.0211(8) Uani 1 1 d . . .
O8 O 0.7236(3) 0.2499(3) 1.0410(3) 0.0441(8) Uani 1 1 d . . .
N13 N 0.6101(3) 0.5037(3) 1.1559(3) 0.0245(7) Uani 1 1 d . . .
N9 N 1.1742(3) 0.1355(3) 0.9574(3) 0.0277(8) Uani 1 1 d . . .
C11 C 0.7405(4) 0.2464(3) 1.1319(3) 0.0276(9) Uani 1 1 d . . .
N12 N 0.6843(3) 0.3120(3) 1.2039(3) 0.0243(7) Uani 1 1 d . . .
N6 N 1.2208(3) 0.6395(3) 0.6659(3) 0.0250(7) Uani 1 1 d . . .
N4 N 0.8982(3) 0.8526(3) 0.7747(3) 0.0279(8) Uani 1 1 d . . .
C21 C 1.2822(3) 0.7206(3) 0.6912(3) 0.0230(8) Uani 1 1 d . . .
H21 H 1.3474 0.7466 0.6304 0.028 Uiso 1 1 calc R . .
C25 C 1.0970(3) 0.0803(3) 1.1473(3) 0.0242(8) Uani 1 1 d . . .
H25 H 1.0930 0.0008 1.1832 0.029 Uiso 1 1 calc R . .
C24 C 0.6055(3) 0.5689(3) 1.2365(3) 0.0213(8) Uani 1 1 d . . .
H24 H 0.5339 0.5603 1.2936 0.026 Uiso 1 1 calc R . .
C16 C 1.2768(4) 0.5396(3) 0.6290(3) 0.0239(8) Uani 1 1 d . . .
H16A H 1.2305 0.5169 0.5863 0.029 Uiso 1 1 calc R . .
H16B H 1.3511 0.5582 0.5803 0.029 Uiso 1 1 calc R . .
C22 C 1.1874(3) 0.8163(3) 0.7087(3) 0.0231(8) Uani 1 1 d . . .
H22 H 1.2092 0.8868 0.6565 0.028 Uiso 1 1 calc R . .
C26 C 1.2115(3) 0.1024(3) 1.0592(3) 0.0242(8) Uani 1 1 d . . .
H26 H 1.2646 0.0355 1.0609 0.029 Uiso 1 1 calc R . .
C18 C 0.8064(4) 0.7870(3) 0.8101(3) 0.0228(8) Uani 1 1 d . . .
C20 C 0.5854(3) 0.3859(3) 1.1864(4) 0.0272(9) Uani 1 1 d . . .
H20A H 0.5252 0.3734 1.2534 0.033 Uiso 1 1 calc R . .
H20B H 0.5564 0.3679 1.1285 0.033 Uiso 1 1 calc R . .
C23 C 0.6138(3) 0.6909(3) 1.1652(3) 0.0228(8) Uani 1 1 d . . .
H23 H 0.5430 0.7373 1.1844 0.027 Uiso 1 1 calc R . .
C14 C 1.0556(4) 0.1388(3) 0.9725(3) 0.0248(8) Uani 1 1 d . . .
C19 C 0.6318(4) 0.7653(4) 0.9600(3) 0.0284(9) Uani 1 1 d . . .
H19A H 0.5791 0.8255 0.9829 0.034 Uiso 1 1 calc R . .
H19B H 0.6026 0.7394 0.9064 0.034 Uiso 1 1 calc R . .
C27 C 0.8898(4) 0.0913(3) 1.1284(4) 0.0278(9) Uani 1 1 d . . .
H27A H 0.8575 0.0813 1.0690 0.033 Uiso 1 1 calc R . .
H27B H 0.8864 0.0210 1.1825 0.033 Uiso 1 1 calc R . .
C15 C 1.2502(4) 0.1571(3) 0.8480(3) 0.0273(9) Uani 1 1 d . . .
H15A H 1.3174 0.1051 0.8487 0.033 Uiso 1 1 calc R . .
H15B H 1.2103 0.1419 0.7960 0.033 Uiso 1 1 calc R . .
C17 C 0.9844(4) 0.8472(4) 0.6746(3) 0.0273(9) Uani 1 1 d . . .
H17A H 1.0075 0.9224 0.6385 0.033 Uiso 1 1 calc R . .
H17B H 0.9496 0.8204 0.6252 0.033 Uiso 1 1 calc R . .
O1W O 0.6266(4) 0.3641(5) 0.8627(4) 0.0756(14) Uani 1 1 d . . .
H1A H 0.6567 0.3161 0.9093 0.091 Uiso 1 1 d R . .
H1B H 0.6150 0.4022 0.9290 0.091 Uiso 1 1 d R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C30 O2 1.218(5) . ?
C30 O1 1.291(5) . ?
C30 C31 1.534(5) . ?
C5 N1 1.337(5) . ?
C5 C4 1.380(5) . ?
C5 H5 0.9300 . ?
C6 N2 1.490(7) . ?
C6 C4 1.521(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C33 O6 1.225(5) . ?
C33 O5 1.290(5) . ?
C33 C32 1.536(5) . ?
C3 C2 1.368(6) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C32 O4 1.442(5) . ?
C32 C31 1.523(5) . ?
C32 H32 0.9800 . ?
C7 N2 1.479(6) . ?
C7 C8 1.496(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 N1 1.352(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C8 C9 1.339(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C31 O3 1.426(4) . ?
C31 H31 0.9800 . ?
O3 Cu1 1.925(3) . ?
O3 Cu2 1.961(3) . ?
O1 Cu1 1.941(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N1 Cu1 2.004(3) . ?
Cl1 Cu1 2.2908(13) . ?
O5 Cu2 1.965(3) . ?
O4 Cu2 2.419(3) . ?
Cu2 O3 1.961(3) 2_656 ?
Cu2 O5 1.965(3) 2_656 ?
Cu2 O4 2.419(3) 2_656 ?
C9 C9 1.562(13) 2_767 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N11 C11 1.365(5) . ?
N11 C22 1.439(5) 2_767 ?
N11 C27 1.439(5) . ?
O7 C10 1.215(5) . ?
O10 C12 1.208(5) . ?
N8 C12 1.369(5) . ?
N8 C15 1.449(5) . ?
N8 C23 1.451(5) 2_767 ?
O12 C18 1.224(5) . ?
O11 C13 1.214(5) . ?
N14 C10 1.380(5) . ?
N14 C19 1.430(5) . ?
N14 C23 1.442(5) . ?
C10 N13 1.357(5) . ?
N7 C12 1.385(5) . ?
N7 C16 1.426(5) . ?
N7 C24 1.447(5) 2_767 ?
O9 C14 1.220(5) . ?
N5 C13 1.370(5) . ?
N5 C22 1.445(5) . ?
N5 C17 1.450(5) . ?
N3 C18 1.365(5) . ?
N3 C19 1.440(5) . ?
N3 C26 1.465(5) 2_767 ?
C13 N6 1.375(5) . ?
N10 C14 1.378(5) . ?
N10 C27 1.442(5) . ?
N10 C25 1.446(5) . ?
O8 C11 1.218(5) . ?
N13 C24 1.439(5) . ?
N13 C20 1.456(5) . ?
N9 C14 1.384(5) . ?
N9 C26 1.432(5) . ?
N9 C15 1.456(5) . ?
C11 N12 1.372(5) . ?
N12 C20 1.438(5) . ?
N12 C21 1.447(5) 2_767 ?
N6 C21 1.443(5) . ?
N6 C16 1.456(5) . ?
N4 C18 1.363(5) . ?
N4 C17 1.446(5) . ?
N4 C25 1.454(5) 2_767 ?
C21 N12 1.447(5) 2_767 ?
C21 C22 1.555(6) . ?
C21 H21 0.9800 . ?
C25 N4 1.454(5) 2_767 ?
C25 C26 1.554(5) . ?
C25 H25 0.9800 . ?
C24 N7 1.447(5) 2_767 ?
C24 C23 1.562(5) . ?
C24 H24 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 N11 1.439(5) 2_767 ?
C22 H22 0.9800 . ?
C26 N3 1.465(5) 2_767 ?
C26 H26 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 N8 1.451(5) 2_767 ?
C23 H23 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O1W H1A 0.8500 . ?
O1W H1B 1.0372 . ?

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 C30 O1 124.1(3) . . ?
O2 C30 C31 121.2(3) . . ?
O1 C30 C31 114.6(3) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C4 112.4(4) . . ?
N2 C6 H6A 109.1 . . ?
C4 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C4 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
O6 C33 O5 124.5(3) . . ?
O6 C33 C32 119.3(3) . . ?
O5 C33 C32 116.2(3) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O4 C32 C31 105.7(3) . . ?
O4 C32 C33 110.9(3) . . ?
C31 C32 C33 107.1(3) . . ?
O4 C32 H32 111.0 . . ?
C31 C32 H32 111.0 . . ?
C33 C32 H32 111.0 . . ?
N2 C7 C8 110.7(5) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C1 C2 121.0(4) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8A 107.5 . . ?
C7 C8 H8A 107.5 . . ?
C9 C8 H8B 107.5 . . ?
C7 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
O3 C31 C32 110.6(3) . . ?
O3 C31 C30 111.2(3) . . ?
C32 C31 C30 111.6(3) . . ?
O3 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C30 C31 H31 107.8 . . ?
C31 O3 Cu1 112.7(2) . . ?
C31 O3 Cu2 113.4(2) . . ?
Cu1 O3 Cu2 106.54(12) . . ?
C30 O1 Cu1 115.8(2) . . ?
C7 N2 C6 116.0(4) . . ?
C7 N2 H2A 108.3 . . ?
C6 N2 H2A 108.3 . . ?
C7 N2 H2B 108.3 . . ?
C6 N2 H2B 108.3 . . ?
H2A N2 H2B 107.4 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 C6 121.2(4) . . ?
C5 C4 C6 119.6(4) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Cu1 122.5(3) . . ?
C1 N1 Cu1 119.1(3) . . ?
C33 O5 Cu2 112.1(2) . . ?
C32 O4 Cu2 88.9(2) . . ?
O3 Cu2 O3 180.0 . 2_656 ?
O3 Cu2 O5 88.64(11) . 2_656 ?
O3 Cu2 O5 91.36(11) 2_656 2_656 ?
O3 Cu2 O5 91.36(11) . . ?
O3 Cu2 O5 88.64(11) 2_656 . ?
O5 Cu2 O5 180.0 2_656 . ?
O3 Cu2 O4 101.47(10) . 2_656 ?
O3 Cu2 O4 78.53(10) 2_656 2_656 ?
O5 Cu2 O4 75.98(10) 2_656 2_656 ?
O5 Cu2 O4 104.02(10) . 2_656 ?
O3 Cu2 O4 78.53(10) . . ?
O3 Cu2 O4 101.47(10) 2_656 . ?
O5 Cu2 O4 104.02(10) 2_656 . ?
O5 Cu2 O4 75.98(10) . . ?
O4 Cu2 O4 180.00(11) 2_656 . ?
O3 Cu1 O1 84.63(11) . . ?
O3 Cu1 N1 166.95(12) . . ?
O1 Cu1 N1 90.29(13) . . ?
O3 Cu1 Cl1 95.24(8) . . ?
O1 Cu1 Cl1 153.71(10) . . ?
N1 Cu1 Cl1 94.62(10) . . ?
C8 C9 C9 113.9(10) . 2_767 ?
C8 C9 H9A 108.8 . . ?
C9 C9 H9A 108.8 2_767 . ?
C8 C9 H9B 108.8 . . ?
C9 C9 H9B 108.8 2_767 . ?
H9A C9 H9B 107.7 . . ?
C11 N11 C22 112.8(3) . 2_767 ?
C11 N11 C27 122.8(3) . . ?
C22 N11 C27 123.8(3) 2_767 . ?
C12 N8 C15 122.0(3) . . ?
C12 N8 C23 113.1(3) . 2_767 ?
C15 N8 C23 124.9(3) . 2_767 ?
C10 N14 C19 122.3(3) . . ?
C10 N14 C23 112.0(3) . . ?
C19 N14 C23 123.6(3) . . ?
O7 C10 N13 127.8(4) . . ?
O7 C10 N14 124.3(4) . . ?
N13 C10 N14 107.9(3) . . ?
C12 N7 C16 121.5(3) . . ?
C12 N7 C24 112.3(3) . 2_767 ?
C16 N7 C24 123.1(3) . 2_767 ?
C13 N5 C22 112.5(3) . . ?
C13 N5 C17 122.2(3) . . ?
C22 N5 C17 123.1(3) . . ?
C18 N3 C19 122.8(3) . . ?
C18 N3 C26 112.6(3) . 2_767 ?
C19 N3 C26 123.3(3) . 2_767 ?
O11 C13 N5 126.2(4) . . ?
O11 C13 N6 126.3(4) . . ?
N5 C13 N6 107.5(3) . . ?
C14 N10 C27 121.4(3) . . ?
C14 N10 C25 111.7(3) . . ?
C27 N10 C25 122.9(3) . . ?
O10 C12 N8 126.0(4) . . ?
O10 C12 N7 126.1(4) . . ?
N8 C12 N7 107.8(3) . . ?
C10 N13 C24 113.5(3) . . ?
C10 N13 C20 123.3(3) . . ?
C24 N13 C20 122.5(3) . . ?
C14 N9 C26 112.8(3) . . ?
C14 N9 C15 122.0(3) . . ?
C26 N9 C15 125.1(3) . . ?
O8 C11 N11 125.4(4) . . ?
O8 C11 N12 126.4(4) . . ?
N11 C11 N12 108.2(3) . . ?
C11 N12 C20 123.0(3) . . ?
C11 N12 C21 112.3(3) . 2_767 ?
C20 N12 C21 123.3(3) . 2_767 ?
C13 N6 C21 113.5(3) . . ?
C13 N6 C16 122.2(3) . . ?
C21 N6 C16 123.4(3) . . ?
C18 N4 C17 122.4(3) . . ?
C18 N4 C25 112.3(3) . 2_767 ?
C17 N4 C25 125.2(3) . 2_767 ?
N6 C21 N12 115.5(3) . 2_767 ?
N6 C21 C22 102.4(3) . . ?
N12 C21 C22 103.2(3) 2_767 . ?
N6 C21 H21 111.7 . . ?
N12 C21 H21 111.7 2_767 . ?
C22 C21 H21 111.7 . . ?
N10 C25 N4 115.7(3) . 2_767 ?
N10 C25 C26 103.7(3) . . ?
N4 C25 C26 103.6(3) 2_767 . ?
N10 C25 H25 111.1 . . ?
N4 C25 H25 111.1 2_767 . ?
C26 C25 H25 111.1 . . ?
N13 C24 N7 114.6(3) . 2_767 ?
N13 C24 C23 102.6(3) . . ?
N7 C24 C23 103.3(3) 2_767 . ?
N13 C24 H24 111.8 . . ?
N7 C24 H24 111.8 2_767 . ?
C23 C24 H24 111.8 . . ?
N7 C16 N6 114.1(3) . . ?
N7 C16 H16A 108.7 . . ?
N6 C16 H16A 108.7 . . ?
N7 C16 H16B 108.7 . . ?
N6 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N11 C22 N5 114.7(3) 2_767 . ?
N11 C22 C21 103.3(3) 2_767 . ?
N5 C22 C21 104.0(3) . . ?
N11 C22 H22 111.4 2_767 . ?
N5 C22 H22 111.4 . . ?
C21 C22 H22 111.4 . . ?
N9 C26 N3 114.9(3) . 2_767 ?
N9 C26 C25 103.3(3) . . ?
N3 C26 C25 102.3(3) 2_767 . ?
N9 C26 H26 111.9 . . ?
N3 C26 H26 111.9 2_767 . ?
C25 C26 H26 111.9 . . ?
O12 C18 N4 126.3(4) . . ?
O12 C18 N3 125.0(4) . . ?
N4 C18 N3 108.6(3) . . ?
N12 C20 N13 113.2(3) . . ?
N12 C20 H20A 108.9 . . ?
N13 C20 H20A 108.9 . . ?
N12 C20 H20B 108.9 . . ?
N13 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
N14 C23 N8 114.7(3) . 2_767 ?
N14 C23 C24 103.3(3) . . ?
N8 C23 C24 102.9(3) 2_767 . ?
N14 C23 H23 111.7 . . ?
N8 C23 H23 111.7 2_767 . ?
C24 C23 H23 111.7 . . ?
O9 C14 N10 126.0(4) . . ?
O9 C14 N9 126.3(4) . . ?
N10 C14 N9 107.7(3) . . ?
N14 C19 N3 113.1(3) . . ?
N14 C19 H19A 109.0 . . ?
N3 C19 H19A 109.0 . . ?
N14 C19 H19B 109.0 . . ?
N3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N11 C27 N10 114.1(3) . . ?
N11 C27 H27A 108.7 . . ?
N10 C27 H27A 108.7 . . ?
N11 C27 H27B 108.7 . . ?
N10 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N8 C15 N9 115.2(3) . . ?
N8 C15 H15A 108.5 . . ?
N9 C15 H15A 108.5 . . ?
N8 C15 H15B 108.5 . . ?
N9 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N4 C17 N5 114.7(3) . . ?
N4 C17 H17A 108.6 . . ?
N5 C17 H17A 108.6 . . ?
N4 C17 H17B 108.6 . . ?
N5 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
H1A O1W H1B 76.3 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.24
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1950728'
loop_
_audit_author_name
_audit_author_address
'Xue-Song Wu'
;China
China
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H40 Cu7 N4 O26, C36 H36 N24 O12, 17(H2 O)'
_chemical_formula_sum            'C70 H110 Cu7 N28 O55'
_chemical_formula_weight         2668.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.758(5)
_cell_length_b                   14.636(5)
_cell_length_c                   14.677(5)
_cell_angle_alpha                80.719(5)
_cell_angle_beta                 68.722(5)
_cell_angle_gamma                84.291(5)
_cell_volume                     2517.8(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.059
_cell_measurement_theta_min      2.650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1369
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36674
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6430
_reflns_number_total             8879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+7.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O4WA)=Sof(H4WC)=Sof(H4WD)=1-FVAR(1)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
 Fixed Sof: O7W(0.5) H7WA(0.5) H7WB(0.5) O8W(0.5) O8WA(0.5)
3.a Riding coordinates:
 O1(H1A,H1B), O5(H5A,H5B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O4WA(H4WC,H4WD)
3.b Ternary CH refined with riding coordinates:
 C18(H18), C16(H16), C21(H21), C29(H29), C30(H30), C19(H19), C17(H17),
 C20(H20), C34(H34), C33(H33)
3.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C23(H23A,H23B), C11(H11A,H11B), C25(H25A,H25B),
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B), C6(H6A,H6B), C27(H27A,H27B), C15(H15A,
 H15B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.000000 1.000000 0.500000 0.0308(3) Uani 1 2 d S T P . .
Cu1 Cu -0.45449(5) 0.84509(5) 0.47454(5) 0.02547(19) Uani 1 1 d . . . . .
Cu3 Cu 0.01713(6) 0.78090(5) 0.44996(6) 0.0297(2) Uani 1 1 d . . . . .
Cu2 Cu -0.21196(5) 0.90318(5) 0.46262(6) 0.0290(2) Uani 1 1 d . . . . .
O16 O 0.0972(3) 0.2857(3) 0.7705(3) 0.0344(10) Uani 1 1 d . . . . .
O2 O -0.4885(3) 0.8185(3) 0.6157(3) 0.0343(10) Uani 1 1 d . . . . .
N6 N -0.0675(4) 0.3623(3) 0.7637(4) 0.0304(11) Uani 1 1 d . . . . .
N4 N 0.2541(4) 0.5088(3) 0.6882(4) 0.0300(11) Uani 1 1 d . . . . .
O18 O 0.0802(4) 0.7756(3) 0.7885(4) 0.0480(12) Uani 1 1 d . . . . .
O17 O 0.3418(4) 0.3990(3) 0.7702(3) 0.0406(11) Uani 1 1 d . . . . .
N5 N 0.0928(4) 0.4339(3) 0.6890(4) 0.0282(11) Uani 1 1 d . . . . .
O8 O -0.0302(3) 0.6573(3) 0.4681(3) 0.0354(10) Uani 1 1 d . . . . .
O7 O -0.1722(4) 0.5671(3) 0.5551(3) 0.0374(10) Uani 1 1 d . . . . .
N9 N -0.3861(4) 0.4280(4) 1.0868(4) 0.0370(12) Uani 1 1 d . . . . .
N13 N 0.1551(4) 0.6595(3) 0.6902(4) 0.0355(12) Uani 1 1 d . . . . .
N7 N -0.2140(4) 0.3080(3) 0.9176(4) 0.0324(11) Uani 1 1 d . . . . .
N11 N -0.1692(4) 0.5120(3) 0.7788(4) 0.0311(11) Uani 1 1 d . . . . .
N8 N -0.2840(4) 0.2775(4) 1.0806(4) 0.0354(12) Uani 1 1 d . . . . .
C18 C -0.1005(5) 0.4472(4) 0.7129(4) 0.0291(13) Uani 1 1 d . . . . .
H18 H -0.135465 0.434894 0.666899 0.035 Uiso 1 1 calc R . . . .
N12 N -0.0100(4) 0.5831(3) 0.6987(4) 0.0317(11) Uani 1 1 d . . . . .
N10 N -0.3245(4) 0.4543(4) 0.9237(4) 0.0346(12) Uani 1 1 d . . . . .
O6 O -0.1360(3) 0.8096(3) 0.5334(3) 0.0341(10) Uani 1 1 d . . . . .
O4 O -0.3014(3) 0.8032(2) 0.4659(3) 0.0237(8) Uani 1 1 d . . . . .
N3 N 0.3588(4) 0.5554(3) 0.7609(4) 0.0321(11) Uani 1 1 d . . . . .
N14 N 0.2562(4) 0.7057(3) 0.7673(4) 0.0337(12) Uani 1 1 d . . . . .
O20 O -0.3821(4) 0.5783(3) 1.0118(4) 0.0526(13) Uani 1 1 d . . . . .
O19 O -0.1590(4) 0.6634(3) 0.8012(4) 0.0440(11) Uani 1 1 d . . . . .
C12 C 0.0454(5) 0.3546(4) 0.7440(4) 0.0268(12) Uani 1 1 d . . . . .
C16 C -0.3717(5) 0.3361(4) 1.0584(4) 0.0332(14) Uani 1 1 d . . . . .
H16 H -0.443262 0.304975 1.083191 0.040 Uiso 1 1 calc R . . . .
O15 O -0.1150(4) 0.2053(3) 0.9958(3) 0.0439(11) Uani 1 1 d . . . . .
C21 C 0.3310(5) 0.6397(4) 0.7072(4) 0.0307(13) Uani 1 1 d . . . . .
H21 H 0.398917 0.668885 0.659469 0.037 Uiso 1 1 calc R . . . .
O3 O -0.4155(4) 0.7460(4) 0.7257(4) 0.0576(14) Uani 1 1 d . . . . .
C29 C -0.3118(5) 0.7398(4) 0.5531(4) 0.0260(12) Uani 1 1 d . . . . .
H29 H -0.328513 0.679368 0.542274 0.031 Uiso 1 1 calc R . . . .
N2 N -0.2076(5) 0.7487(4) 0.0862(4) 0.0416(13) Uani 1 1 d . . . . .
H2A H -0.271782 0.742550 0.077215 0.050 Uiso 1 1 calc R . . . .
H2B H -0.213794 0.719483 0.145851 0.050 Uiso 1 1 calc R . . . .
N1 N -0.4077(4) 0.8980(3) 0.3320(4) 0.0297(11) Uani 1 1 d . . . . .
C30 C -0.1986(5) 0.7286(4) 0.5712(5) 0.0305(13) Uani 1 1 d . . . . .
H30 H -0.215882 0.717744 0.642722 0.037 Uiso 1 1 calc R . . . .
C19 C 0.0118(5) 0.4967(4) 0.6585(4) 0.0279(12) Uani 1 1 d . . . . .
H19 H 0.031237 0.506107 0.586734 0.033 Uiso 1 1 calc R . . . .
C17 C -0.3242(5) 0.3549(4) 0.9424(5) 0.0350(14) Uani 1 1 d . . . . .
H17 H -0.371845 0.329963 0.913682 0.042 Uiso 1 1 calc R . . . .
C14 C -0.1964(5) 0.2582(4) 0.9986(4) 0.0333(14) Uani 1 1 d . . . . .
C13 C -0.1451(5) 0.2902(4) 0.8181(4) 0.0332(14) Uani 1 1 d . . . . .
H13A H -0.102650 0.231839 0.821878 0.040 Uiso 1 1 calc R . . . .
H13B H -0.194116 0.284037 0.782264 0.040 Uiso 1 1 calc R . . . .
C31 C -0.1300(5) 0.6442(4) 0.5283(4) 0.0287(13) Uani 1 1 d . . . . .
C24 C -0.1174(5) 0.5936(4) 0.7640(4) 0.0311(13) Uani 1 1 d . . . . .
C20 C 0.2589(5) 0.6073(4) 0.6550(4) 0.0298(13) Uani 1 1 d . . . . .
H20 H 0.294170 0.620232 0.583115 0.036 Uiso 1 1 calc R . . . .
C23 C 0.0637(5) 0.6600(4) 0.6539(5) 0.0387(15) Uani 1 1 d . . . . .
H23A H 0.095154 0.659023 0.583127 0.046 Uiso 1 1 calc R . . . .
H23B H 0.019021 0.717504 0.665401 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3200(5) 0.4802(4) 0.7435(4) 0.0296(13) Uani 1 1 d . . . . .
C26 C -0.3646(5) 0.4952(5) 1.0079(5) 0.0367(15) Uani 1 1 d . . . . .
C11 C 0.2129(5) 0.4450(4) 0.6444(5) 0.0318(13) Uani 1 1 d . . . . .
H11A H 0.231527 0.467005 0.574617 0.038 Uiso 1 1 calc R . . . .
H11B H 0.251333 0.384923 0.650312 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1545(5) 0.7199(4) 0.7540(5) 0.0341(14) Uani 1 1 d . . . . .
C25 C -0.2904(5) 0.5063(5) 0.8261(5) 0.0371(15) Uani 1 1 d . . . . .
H25A H -0.324241 0.568532 0.830353 0.045 Uiso 1 1 calc R . . . .
H25B H -0.318920 0.477470 0.785197 0.045 Uiso 1 1 calc R . . . .
C7 C -0.1148(6) 0.7012(5) 0.0115(5) 0.0500(18) Uani 1 1 d . . . . .
H7A H -0.126144 0.713859 -0.051346 0.060 Uiso 1 1 calc R . . . .
H7B H -0.043654 0.726208 0.002701 0.060 Uiso 1 1 calc R . . . .
C9 C -0.0031(6) 0.5506(5) -0.0186(6) 0.0498(18) Uani 1 1 d . . . . .
H9A H 0.001578 0.557763 -0.086756 0.060 Uiso 1 1 calc R . . . .
H9B H 0.061374 0.579449 -0.016896 0.060 Uiso 1 1 calc R . . . .
C8 C -0.1093(6) 0.6005(5) 0.0405(5) 0.0481(18) Uani 1 1 d . . . . .
H8A H -0.173141 0.574413 0.034575 0.058 Uiso 1 1 calc R . . . .
H8B H -0.116812 0.588699 0.109519 0.058 Uiso 1 1 calc R . . . .
C6 C -0.1953(7) 0.8470(5) 0.0849(6) 0.0516(19) Uani 1 1 d . . . . .
H6A H -0.188568 0.879488 0.020098 0.062 Uiso 1 1 calc R . . . .
H6B H -0.126104 0.854324 0.095717 0.062 Uiso 1 1 calc R . . . .
C4 C -0.2918(6) 0.8911(4) 0.1614(5) 0.0431(17) Uani 1 1 d . . . . .
C27 C -0.4380(5) 0.4486(5) 1.1861(5) 0.0360(14) Uani 1 1 d . . . . .
H27A H -0.496320 0.405005 1.222327 0.043 Uiso 1 1 calc R . . . .
H27B H -0.473953 0.510169 1.184866 0.043 Uiso 1 1 calc R . . . .
C15 C -0.2913(5) 0.2357(4) 1.1794(5) 0.0348(14) Uani 1 1 d . . . . .
H15A H -0.368570 0.219565 1.216952 0.042 Uiso 1 1 calc R . . . .
H15B H -0.244981 0.178670 1.174670 0.042 Uiso 1 1 calc R . . . .
C5 C -0.3267(6) 0.8572(5) 0.2611(5) 0.0412(16) Uani 1 1 d . . . . .
H5 H -0.291590 0.802571 0.280124 0.049 Uiso 1 1 calc R . . . .
C28 C -0.4105(5) 0.7713(4) 0.6391(5) 0.0316(13) Uani 1 1 d . . . . .
C1 C -0.4530(6) 0.9785(4) 0.3031(5) 0.0469(18) Uani 1 1 d . . . . .
H1 H -0.506630 1.009845 0.350877 0.056 Uiso 1 1 calc R . . . .
C3 C -0.3450(8) 0.9727(5) 0.1341(6) 0.060(2) Uani 1 1 d . . . . .
H3 H -0.327326 0.997001 0.067981 0.072 Uiso 1 1 calc R . . . .
C2 C -0.4242(8) 1.0168(5) 0.2068(6) 0.062(2) Uani 1 1 d . . . . .
H2 H -0.458194 1.072961 0.190316 0.074 Uiso 1 1 calc R . . . .
O11 O 0.0759(3) 0.9016(3) 0.4277(4) 0.0417(11) Uani 1 1 d . . . . .
O9 O 0.1745(4) 0.7409(3) 0.3957(4) 0.0431(11) Uani 1 1 d . . . . .
O10 O 0.3457(4) 0.7942(4) 0.3379(5) 0.0712(18) Uani 1 1 d . . . . .
C34 C 0.1982(5) 0.9129(4) 0.5135(5) 0.0329(14) Uani 1 1 d . . . . .
H34 H 0.167139 0.859650 0.562924 0.040 Uiso 1 1 calc R . . . .
C32 C 0.2438(5) 0.8056(5) 0.3800(5) 0.0402(16) Uani 1 1 d . . . . .
C33 C 0.1932(5) 0.8974(4) 0.4148(5) 0.0345(14) Uani 1 1 d . . . . .
H33 H 0.230251 0.947854 0.364101 0.041 Uiso 1 1 calc R . . . .
O12 O 0.1285(3) 0.9931(3) 0.5410(3) 0.0363(10) Uani 1 1 d . . . . .
C35 C 0.3161(4) 0.9273(4) 0.5104(4) 0.0295(13) Uani 1 1 d . . . . .
O14 O 0.3368(3) 1.0039(3) 0.5253(3) 0.0318(10) Uani 1 1 d . . . . .
O13 O 0.3834(3) 0.8580(3) 0.4973(4) 0.0370(10) Uani 1 1 d . . . . .
O1 O -0.4863(4) 0.6991(3) 0.4287(4) 0.0597(15) Uani 1 1 d . . . . .
H1A H -0.476018 0.669800 0.380434 0.090 Uiso 1 1 d R . . . .
H1B H -0.519858 0.751960 0.411984 0.090 Uiso 1 1 d R . . . .
O5 O -0.0763(5) 0.8642(4) 0.3221(5) 0.0767(19) Uani 1 1 d . . . . .
H5A H -0.096235 0.817790 0.302070 0.115 Uiso 1 1 d R . . . .
H5B H -0.045525 0.900050 0.273770 0.115 Uiso 1 1 d R . . . .
O1W O 0.4243(8) 0.6469(7) 0.2513(8) 0.136(3) Uani 1 1 d . . . . .
H1WA H 0.497945 0.649927 0.230344 0.204 Uiso 1 1 d R . . . .
H1WB H 0.396805 0.702437 0.230564 0.204 Uiso 1 1 d R . . . .
O2W O 0.1018(11) 1.1230(6) 0.3020(8) 0.163(5) Uani 1 1 d . . . . .
H2WA H 0.165013 1.142102 0.261826 0.245 Uiso 1 1 d R . . . .
H2WB H 0.064503 1.106762 0.270106 0.245 Uiso 1 1 d R . . . .
O3W O -0.3855(10) 0.7597(7) 1.0173(12) 0.203(7) Uani 1 1 d . . . . .
H3WA H -0.440151 0.795621 1.045381 0.304 Uiso 1 1 d R . . . .
H3WB H -0.416361 0.711581 1.015051 0.304 Uiso 1 1 d R . . . .
O5W O -0.3220(13) 0.8440(15) 0.8215(14) 0.297(12) Uani 1 1 d . . . . .
H5WA H -0.346865 0.892087 0.849703 0.446 Uiso 1 1 d R . . . .
H5WB H -0.346255 0.851127 0.773893 0.446 Uiso 1 1 d R . . . .
O6W O 0.0756(15) 0.9851(12) 0.2054(10) 0.259(9) Uani 1 1 d . . . . .
H6WA H 0.149497 0.989259 0.186003 0.388 Uiso 1 1 d R . . . .
H6WB H 0.055957 1.024569 0.167933 0.388 Uiso 1 1 d R . . . .
O7W O -0.0507(12) 1.0325(8) 0.0842(15) 0.127(7) Uani 0.5 1 d . . . . .
H7WA H 0.011959 1.049358 0.035644 0.190 Uiso 0.5 1 d R . . . .
H7WB H -0.077521 1.086989 0.064224 0.190 Uiso 0.5 1 d R . . . .
O8W O 0.390(3) 0.834(2) 0.1297(19) 0.222(15) Uani 0.5 1 d . . . A 1
O8WA O 0.301(2) 0.979(2) 0.1238(16) 0.201(12) Uani 0.5 1 d . . . B 2
O4W O -0.3487(12) 0.4413(13) 0.6220(12) 0.086(6) Uani 0.55(3) 1 d . . . C 1
H4WA H -0.324266 0.494602 0.619117 0.129 Uiso 0.55(3) 1 d R . . C 1
H4WB H -0.319676 0.407442 0.659327 0.129 Uiso 0.55(3) 1 d R . . C 1
O4WA O -0.3863(12) 0.5085(14) 0.6006(10) 0.062(6) Uani 0.45(3) 1 d . . . C 2
H4WC H -0.327201 0.526245 0.607866 0.092 Uiso 0.45(3) 1 d R . . C 2
H4WD H -0.391781 0.450715 0.596616 0.092 Uiso 0.45(3) 1 d R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu4 O11 1.899(4) . ?
Cu4 O11 1.899(4) 2_576 ?
Cu4 O12 1.930(4) . ?
Cu4 O12 1.930(4) 2_576 ?
Cu1 O2 1.937(4) . ?
Cu1 O4 1.953(4) . ?
Cu1 N1 1.999(5) . ?
Cu1 O13 1.966(4) 1_455 ?
Cu3 O8 1.912(4) . ?
Cu3 O6 1.939(4) . ?
Cu3 O11 1.921(4) . ?
Cu3 O9 1.941(4) . ?
Cu2 O6 1.975(4) . ?
Cu2 O4 1.927(4) . ?
Cu2 O12 1.923(4) 2_576 ?
Cu2 O14 1.965(4) 2_576 ?
Cu2 O5 2.274(6) . ?
O16 C12 1.239(7) . ?
O2 C28 1.274(7) . ?
N6 C18 1.450(7) . ?
N6 C12 1.360(7) . ?
N6 C13 1.446(8) . ?
N4 C20 1.446(7) . ?
N4 C10 1.362(7) . ?
N4 C11 1.449(7) . ?
O18 C22 1.204(7) . ?
O17 C10 1.228(7) . ?
N5 C12 1.359(8) . ?
N5 C19 1.459(7) . ?
N5 C11 1.445(7) . ?
O8 C31 1.271(7) . ?
O7 C31 1.241(7) . ?
N9 C16 1.446(8) . ?
N9 C26 1.357(9) . ?
N9 C27 1.434(8) . ?
N13 C20 1.426(8) . ?
N13 C23 1.447(8) . ?
N13 C22 1.386(8) . ?
N7 C17 1.449(8) . ?
N7 C14 1.370(8) . ?
N7 C13 1.456(7) . ?
N11 C18 1.456(7) . ?
N11 C24 1.371(8) . ?
N11 C25 1.451(8) . ?
N8 C16 1.443(8) . ?
N8 C14 1.358(8) . ?
N8 C15 1.453(8) . ?
C18 H18 0.9800 . ?
C18 C19 1.551(8) . ?
N12 C19 1.441(7) . ?
N12 C24 1.368(8) . ?
N12 C23 1.452(8) . ?
N10 C17 1.436(8) . ?
N10 C26 1.365(8) . ?
N10 C25 1.444(8) . ?
O6 C30 1.416(7) . ?
O4 C29 1.426(7) . ?
N3 C21 1.438(8) . ?
N3 C10 1.347(8) . ?
N3 C27 1.474(7) 2_567 ?
N14 C21 1.450(7) . ?
N14 C22 1.372(8) . ?
N14 C15 1.448(8) 2_567 ?
O20 C26 1.222(8) . ?
O19 C24 1.219(7) . ?
C16 H16 0.9800 . ?
C16 C17 1.573(9) . ?
O15 C14 1.225(7) . ?
C21 H21 0.9800 . ?
C21 C20 1.540(8) . ?
O3 C28 1.244(8) . ?
C29 H29 0.9800 . ?
C29 C30 1.550(7) . ?
C29 C28 1.520(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.492(8) . ?
N2 C6 1.459(9) . ?
N1 C5 1.344(8) . ?
N1 C1 1.335(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.525(8) . ?
C19 H19 0.9800 . ?
C17 H17 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.469(10) . ?
C9 C9 1.499(14) 2_565 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.509(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C4 1.505(10) . ?
C4 C5 1.386(9) . ?
C4 C3 1.389(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.361(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(11) . ?
C2 H2 0.9300 . ?
O11 C33 1.434(7) . ?
O9 C32 1.295(8) . ?
O10 C32 1.228(8) . ?
C34 H34 0.9800 . ?
C34 C33 1.527(9) . ?
C34 O12 1.419(7) . ?
C34 C35 1.523(8) . ?
C32 C33 1.514(8) . ?
C33 H33 0.9800 . ?
C35 O14 1.246(7) . ?
C35 O13 1.254(7) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8900 . ?
O5 H5A 0.8747 . ?
O5 H5B 0.8069 . ?
O1W H1WA 0.8794 . ?
O1W H1WB 0.9046 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8496 . ?
O3W H3WA 0.8496 . ?
O3W H3WB 0.8507 . ?
O5W H5WA 0.8497 . ?
O5W H5WB 0.8498 . ?
O6W H6WA 0.8861 . ?
O6W H6WB 0.8169 . ?
O7W H7WA 0.8813 . ?
O7W H7WB 0.8842 . ?
O4W H4WA 0.8577 . ?
O4W H4WB 0.8405 . ?
O4WA H4WC 0.8683 . ?
O4WA H4WD 0.8683 . ?

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
O11 Cu4 O11 180.0 . 2_576 ?
O11 Cu4 O12 94.85(17) 2_576 . ?
O11 Cu4 O12 94.86(17) . 2_576 ?
O11 Cu4 O12 85.15(17) . . ?
O11 Cu4 O12 85.14(17) 2_576 2_576 ?
O12 Cu4 O12 180.0 . 2_576 ?
O2 Cu1 O4 84.37(16) . . ?
O2 Cu1 N1 167.68(19) . . ?
O2 Cu1 O13 89.64(18) . 1_455 ?
O4 Cu1 N1 93.68(17) . . ?
O4 Cu1 O13 166.91(17) . 1_455 ?
O13 Cu1 N1 94.59(19) 1_455 . ?
O8 Cu3 O6 85.73(17) . . ?
O8 Cu3 O11 175.79(17) . . ?
O8 Cu3 O9 91.80(18) . . ?
O6 Cu3 O9 166.56(19) . . ?
O11 Cu3 O6 98.39(17) . . ?
O11 Cu3 O9 83.99(18) . . ?
O6 Cu2 O5 86.0(2) . . ?
O4 Cu2 O6 85.56(16) . . ?
O4 Cu2 O14 93.31(15) . 2_576 ?
O4 Cu2 O5 90.80(18) . . ?
O12 Cu2 O6 96.87(17) 2_576 . ?
O12 Cu2 O4 177.28(15) 2_576 . ?
O12 Cu2 O14 84.00(16) 2_576 2_576 ?
O12 Cu2 O5 90.58(19) 2_576 . ?
O14 Cu2 O6 146.16(18) 2_576 . ?
O14 Cu2 O5 127.8(2) 2_576 . ?
C28 O2 Cu1 113.5(4) . . ?
C12 N6 C18 111.9(5) . . ?
C12 N6 C13 124.8(5) . . ?
C13 N6 C18 122.8(5) . . ?
C20 N4 C11 123.1(5) . . ?
C10 N4 C20 112.0(5) . . ?
C10 N4 C11 122.4(5) . . ?
C12 N5 C19 111.9(5) . . ?
C12 N5 C11 123.8(5) . . ?
C11 N5 C19 122.4(5) . . ?
C31 O8 Cu3 114.6(4) . . ?
C26 N9 C16 112.2(5) . . ?
C26 N9 C27 122.0(5) . . ?
C27 N9 C16 124.7(5) . . ?
C20 N13 C23 124.1(5) . . ?
C22 N13 C20 113.6(5) . . ?
C22 N13 C23 121.8(5) . . ?
C17 N7 C13 123.5(5) . . ?
C14 N7 C17 112.3(5) . . ?
C14 N7 C13 121.4(5) . . ?
C24 N11 C18 112.2(5) . . ?
C24 N11 C25 121.5(5) . . ?
C25 N11 C18 122.6(5) . . ?
C16 N8 C15 124.2(5) . . ?
C14 N8 C16 113.1(5) . . ?
C14 N8 C15 122.5(5) . . ?
N6 C18 N11 113.7(5) . . ?
N6 C18 H18 111.9 . . ?
N6 C18 C19 103.5(4) . . ?
N11 C18 H18 111.9 . . ?
N11 C18 C19 103.3(5) . . ?
C19 C18 H18 111.9 . . ?
C19 N12 C23 121.8(5) . . ?
C24 N12 C19 113.4(5) . . ?
C24 N12 C23 122.7(5) . . ?
C17 N10 C25 123.6(5) . . ?
C26 N10 C17 113.2(5) . . ?
C26 N10 C25 123.1(5) . . ?
Cu3 O6 Cu2 111.4(2) . . ?
C30 O6 Cu3 111.2(3) . . ?
C30 O6 Cu2 110.8(3) . . ?
Cu2 O4 Cu1 112.52(18) . . ?
C29 O4 Cu1 106.3(3) . . ?
C29 O4 Cu2 108.1(3) . . ?
C21 N3 C27 122.7(5) . 2_567 ?
C10 N3 C21 112.4(5) . . ?
C10 N3 C27 124.0(5) . 2_567 ?
C22 N14 C21 112.9(5) . . ?
C22 N14 C15 122.1(5) . 2_567 ?
C15 N14 C21 123.9(5) 2_567 . ?
O16 C12 N6 125.4(5) . . ?
O16 C12 N5 125.3(5) . . ?
N5 C12 N6 109.3(5) . . ?
N9 C16 H16 111.6 . . ?
N9 C16 C17 103.2(5) . . ?
N8 C16 N9 115.4(5) . . ?
N8 C16 H16 111.6 . . ?
N8 C16 C17 102.8(5) . . ?
C17 C16 H16 111.6 . . ?
N3 C21 N14 115.4(5) . . ?
N3 C21 H21 111.3 . . ?
N3 C21 C20 103.6(5) . . ?
N14 C21 H21 111.3 . . ?
N14 C21 C20 103.3(5) . . ?
C20 C21 H21 111.3 . . ?
O4 C29 H29 107.8 . . ?
O4 C29 C30 109.9(5) . . ?
O4 C29 C28 109.6(4) . . ?
C30 C29 H29 107.8 . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C30 113.6(5) . . ?
H2A N2 H2B 107.4 . . ?
C7 N2 H2A 108.3 . . ?
C7 N2 H2B 108.3 . . ?
C6 N2 H2A 108.3 . . ?
C6 N2 H2B 108.3 . . ?
C6 N2 C7 116.1(6) . . ?
C5 N1 Cu1 122.4(4) . . ?
C1 N1 Cu1 121.1(4) . . ?
C1 N1 C5 116.5(6) . . ?
O6 C30 C29 111.9(4) . . ?
O6 C30 H30 107.7 . . ?
O6 C30 C31 111.2(5) . . ?
C29 C30 H30 107.7 . . ?
C31 C30 C29 110.4(5) . . ?
C31 C30 H30 107.7 . . ?
N5 C19 C18 102.9(4) . . ?
N5 C19 H19 112.1 . . ?
C18 C19 H19 112.1 . . ?
N12 C19 N5 113.8(5) . . ?
N12 C19 C18 102.9(4) . . ?
N12 C19 H19 112.1 . . ?
N7 C17 C16 102.8(5) . . ?
N7 C17 H17 111.8 . . ?
N10 C17 N7 115.5(5) . . ?
N10 C17 C16 102.3(5) . . ?
N10 C17 H17 111.8 . . ?
C16 C17 H17 111.8 . . ?
N8 C14 N7 108.5(5) . . ?
O15 C14 N7 124.8(6) . . ?
O15 C14 N8 126.7(6) . . ?
N6 C13 N7 113.3(5) . . ?
N6 C13 H13A 108.9 . . ?
N6 C13 H13B 108.9 . . ?
N7 C13 H13A 108.9 . . ?
N7 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O8 C31 C30 116.9(5) . . ?
O7 C31 O8 123.7(5) . . ?
O7 C31 C30 119.3(5) . . ?
N12 C24 N11 107.6(5) . . ?
O19 C24 N11 126.6(6) . . ?
O19 C24 N12 125.9(6) . . ?
N4 C20 C21 102.9(5) . . ?
N4 C20 H20 111.4 . . ?
N13 C20 N4 115.5(5) . . ?
N13 C20 C21 103.6(5) . . ?
N13 C20 H20 111.4 . . ?
C21 C20 H20 111.4 . . ?
N13 C23 N12 114.4(5) . . ?
N13 C23 H23A 108.7 . . ?
N13 C23 H23B 108.7 . . ?
N12 C23 H23A 108.7 . . ?
N12 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O17 C10 N4 124.9(6) . . ?
O17 C10 N3 126.5(6) . . ?
N3 C10 N4 108.6(5) . . ?
N9 C26 N10 108.7(5) . . ?
O20 C26 N9 125.5(6) . . ?
O20 C26 N10 125.8(6) . . ?
N4 C11 H11A 108.9 . . ?
N4 C11 H11B 108.9 . . ?
N5 C11 N4 113.5(5) . . ?
N5 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O18 C22 N13 126.3(6) . . ?
O18 C22 N14 127.2(6) . . ?
N14 C22 N13 106.5(5) . . ?
N11 C25 H25A 108.9 . . ?
N11 C25 H25B 108.9 . . ?
N10 C25 N11 113.5(5) . . ?
N10 C25 H25A 108.9 . . ?
N10 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 N2 112.2(6) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C9 H9A 108.9 2_565 . ?
C9 C9 H9B 108.9 2_565 . ?
C9 C9 C8 113.4(8) 2_565 . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C7 C8 C9 115.1(6) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C4 113.5(6) . . ?
H6A C6 H6B 107.7 . . ?
C4 C6 H6A 108.9 . . ?
C4 C6 H6B 108.9 . . ?
C5 C4 C6 122.8(6) . . ?
C5 C4 C3 117.1(6) . . ?
C3 C4 C6 119.9(6) . . ?
N9 C27 N3 113.7(5) . 2_567 ?
N9 C27 H27A 108.8 . . ?
N9 C27 H27B 108.8 . . ?
N3 C27 H27A 108.8 2_567 . ?
N3 C27 H27B 108.8 2_567 . ?
H27A C27 H27B 107.7 . . ?
N8 C15 H15A 108.7 . . ?
N8 C15 H15B 108.7 . . ?
N14 C15 N8 114.2(5) 2_567 . ?
N14 C15 H15A 108.7 2_567 . ?
N14 C15 H15B 108.7 2_567 . ?
H15A C15 H15B 107.6 . . ?
N1 C5 C4 124.4(6) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
O2 C28 C29 115.1(5) . . ?
O3 C28 O2 123.9(6) . . ?
O3 C28 C29 120.8(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
Cu4 O11 Cu3 124.0(2) . . ?
C33 O11 Cu4 110.0(3) . . ?
C33 O11 Cu3 112.5(3) . . ?
C32 O9 Cu3 113.9(4) . . ?
C33 C34 H34 109.0 . . ?
O12 C34 H34 109.0 . . ?
O12 C34 C33 106.4(5) . . ?
O12 C34 C35 109.2(5) . . ?
C35 C34 H34 109.0 . . ?
C35 C34 C33 114.1(5) . . ?
O9 C32 C33 116.9(5) . . ?
O10 C32 O9 122.2(6) . . ?
O10 C32 C33 121.0(6) . . ?
O11 C33 C34 105.9(5) . . ?
O11 C33 C32 107.9(5) . . ?
O11 C33 H33 109.0 . . ?
C34 C33 H33 109.0 . . ?
C32 C33 C34 115.7(5) . . ?
C32 C33 H33 109.0 . . ?
Cu2 O12 Cu4 125.3(2) 2_576 . ?
C34 O12 Cu4 111.0(3) . . ?
C34 O12 Cu2 113.0(3) . 2_576 ?
O14 C35 C34 118.7(5) . . ?
O14 C35 O13 125.3(5) . . ?
O13 C35 C34 115.9(5) . . ?
C35 O14 Cu2 113.4(3) . 2_576 ?
C35 O13 Cu1 131.0(4) . 1_655 ?
H1A O1 H1B 102.1 . . ?
Cu2 O5 H5A 110.9 . . ?
Cu2 O5 H5B 125.4 . . ?
H5A O5 H5B 107.4 . . ?
H1WA O1W H1WB 107.0 . . ?
H2WA O2W H2WB 109.4 . . ?
H3WA O3W H3WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.9 . . ?
H7WA O7W H7WB 83.6 . . ?
H4WA O4W H4WB 102.2 . . ?
H4WC O4WA H4WD 120.2 . . ?

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
Cu4 O11 C33 C34 41.8(5) . . . . ?
Cu4 O11 C33 C32 166.3(4) . . . . ?
Cu1 O2 C28 O3 -179.4(5) . . . . ?
Cu1 O2 C28 C29 -4.3(6) . . . . ?
Cu1 O4 C29 C30 -160.7(3) . . . . ?
Cu1 O4 C29 C28 -35.2(5) . . . . ?
Cu1 N1 C5 C4 179.7(5) . . . . ?
Cu1 N1 C1 C2 -179.6(6) . . . . ?
Cu3 O8 C31 O7 -174.2(4) . . . . ?
Cu3 O8 C31 C30 3.8(6) . . . . ?
Cu3 O6 C30 C29 -128.8(4) . . . . ?
Cu3 O6 C30 C31 -4.8(5) . . . . ?
Cu3 O11 C33 C34 -100.7(5) . . . . ?
Cu3 O11 C33 C32 23.8(6) . . . . ?
Cu3 O9 C32 O10 -173.4(6) . . . . ?
Cu3 O9 C32 C33 5.8(7) . . . . ?
Cu2 O6 C30 C29 -4.3(5) . . . . ?
Cu2 O6 C30 C31 119.7(4) . . . . ?
Cu2 O4 C29 C30 -39.7(5) . . . . ?
Cu2 O4 C29 C28 85.8(4) . . . . ?
N6 C18 C19 N5 -1.8(6) . . . . ?
N6 C18 C19 N12 -120.4(5) . . . . ?
N9 C16 C17 N7 117.3(5) . . . . ?
N9 C16 C17 N10 -2.8(6) . . . . ?
N11 C18 C19 N5 117.0(5) . . . . ?
N11 C18 C19 N12 -1.6(5) . . . . ?
N8 C16 C17 N7 -3.1(6) . . . . ?
N8 C16 C17 N10 -123.1(5) . . . . ?
C18 N6 C12 O16 -173.3(5) . . . . ?
C18 N6 C12 N5 5.7(6) . . . . ?
C18 N6 C13 N7 -82.5(7) . . . . ?
C18 N11 C24 N12 -7.2(6) . . . . ?
C18 N11 C24 O19 172.2(6) . . . . ?
C18 N11 C25 N10 94.0(7) . . . . ?
O6 C30 C31 O8 0.8(7) . . . . ?
O6 C30 C31 O7 178.9(5) . . . . ?
O4 C29 C30 O6 29.1(6) . . . . ?
O4 C29 C30 C31 -95.3(5) . . . . ?
O4 C29 C28 O2 27.4(7) . . . . ?
O4 C29 C28 O3 -157.3(6) . . . . ?
N3 C21 C20 N4 1.0(6) . . . . ?
N3 C21 C20 N13 121.7(5) . . . . ?
N14 C21 C20 N4 -119.6(5) . . . . ?
N14 C21 C20 N13 1.0(6) . . . . ?
C12 N6 C18 N11 -113.6(5) . . . . ?
C12 N6 C18 C19 -2.1(6) . . . . ?
C12 N6 C13 N7 105.8(6) . . . . ?
C12 N5 C19 C18 5.4(6) . . . . ?
C12 N5 C19 N12 116.0(5) . . . . ?
C12 N5 C11 N4 -111.4(6) . . . . ?
C16 N9 C26 N10 -6.0(7) . . . . ?
C16 N9 C26 O20 171.5(6) . . . . ?
C16 N9 C27 N3 89.0(7) . . . 2_567 ?
C16 N8 C14 N7 5.2(7) . . . . ?
C16 N8 C14 O15 -174.4(6) . . . . ?
C16 N8 C15 N14 -86.5(7) . . . 2_567 ?
C21 N3 C10 N4 -7.1(7) . . . . ?
C21 N3 C10 O17 171.2(6) . . . . ?
C21 N14 C22 O18 -174.1(6) . . . . ?
C21 N14 C22 N13 4.1(7) . . . . ?
C29 C30 C31 O8 125.6(5) . . . . ?
C29 C30 C31 O7 -56.2(7) . . . . ?
N2 C7 C8 C9 -166.6(6) . . . . ?
N2 C6 C4 C5 55.1(10) . . . . ?
N2 C6 C4 C3 -129.4(8) . . . . ?
N1 C1 C2 C3 -0.2(14) . . . . ?
C30 C29 C28 O2 150.8(5) . . . . ?
C30 C29 C28 O3 -33.9(8) . . . . ?
C19 N5 C12 O16 171.9(5) . . . . ?
C19 N5 C12 N6 -7.0(6) . . . . ?
C19 N5 C11 N4 85.3(7) . . . . ?
C19 N12 C24 N11 6.1(6) . . . . ?
C19 N12 C24 O19 -173.3(6) . . . . ?
C19 N12 C23 N13 -89.3(7) . . . . ?
C17 N7 C14 N8 -7.5(7) . . . . ?
C17 N7 C14 O15 172.2(6) . . . . ?
C17 N7 C13 N6 92.5(7) . . . . ?
C17 N10 C26 N9 4.0(7) . . . . ?
C17 N10 C26 O20 -173.5(6) . . . . ?
C17 N10 C25 N11 -81.0(7) . . . . ?
C14 N7 C17 N10 117.0(6) . . . . ?
C14 N7 C17 C16 6.5(6) . . . . ?
C14 N7 C13 N6 -108.0(6) . . . . ?
C14 N8 C16 N9 -112.7(6) . . . . ?
C14 N8 C16 C17 -1.2(7) . . . . ?
C14 N8 C15 N14 99.4(7) . . . 2_567 ?
C13 N6 C18 N11 73.8(7) . . . . ?
C13 N6 C18 C19 -174.7(5) . . . . ?
C13 N6 C12 O16 -0.8(9) . . . . ?
C13 N6 C12 N5 178.1(5) . . . . ?
C13 N7 C17 N10 -81.8(7) . . . . ?
C13 N7 C17 C16 167.7(5) . . . . ?
C13 N7 C14 N8 -169.2(5) . . . . ?
C13 N7 C14 O15 10.5(9) . . . . ?
C24 N11 C18 N6 116.9(5) . . . . ?
C24 N11 C18 C19 5.4(6) . . . . ?
C24 N11 C25 N10 -109.5(6) . . . . ?
C24 N12 C19 N5 -113.3(5) . . . . ?
C24 N12 C19 C18 -2.6(6) . . . . ?
C24 N12 C23 N13 108.3(6) . . . . ?
C20 N4 C10 O17 -170.5(6) . . . . ?
C20 N4 C10 N3 7.8(7) . . . . ?
C20 N4 C11 N5 -88.6(7) . . . . ?
C20 N13 C23 N12 83.3(8) . . . . ?
C20 N13 C22 O18 174.8(6) . . . . ?
C20 N13 C22 N14 -3.3(7) . . . . ?
C23 N13 C20 N4 -75.0(7) . . . . ?
C23 N13 C20 C21 173.3(5) . . . . ?
C23 N13 C22 O18 2.7(10) . . . . ?
C23 N13 C22 N14 -175.5(5) . . . . ?
C23 N12 C19 N5 82.8(7) . . . . ?
C23 N12 C19 C18 -166.6(5) . . . . ?
C23 N12 C24 N11 169.9(5) . . . . ?
C23 N12 C24 O19 -9.5(9) . . . . ?
C10 N4 C20 N13 -117.4(6) . . . . ?
C10 N4 C20 C21 -5.3(6) . . . . ?
C10 N4 C11 N5 110.5(6) . . . . ?
C10 N3 C21 N14 115.7(6) . . . . ?
C10 N3 C21 C20 3.6(6) . . . . ?
C26 N9 C16 N8 116.8(6) . . . . ?
C26 N9 C16 C17 5.4(6) . . . . ?
C26 N9 C27 N3 -103.8(7) . . . 2_567 ?
C26 N10 C17 N7 -111.4(6) . . . . ?
C26 N10 C17 C16 -0.6(6) . . . . ?
C26 N10 C25 N11 101.6(7) . . . . ?
C11 N4 C20 N13 79.9(7) . . . . ?
C11 N4 C20 C21 -168.0(5) . . . . ?
C11 N4 C10 O17 -7.7(9) . . . . ?
C11 N4 C10 N3 170.6(5) . . . . ?
C11 N5 C12 O16 7.1(9) . . . . ?
C11 N5 C12 N6 -171.8(5) . . . . ?
C11 N5 C19 C18 170.4(5) . . . . ?
C11 N5 C19 N12 -79.0(7) . . . . ?
C22 N13 C20 N4 113.1(6) . . . . ?
C22 N13 C20 C21 1.4(7) . . . . ?
C22 N13 C23 N12 -105.5(7) . . . . ?
C22 N14 C21 N3 -115.5(6) . . . . ?
C22 N14 C21 C20 -3.2(7) . . . . ?
C25 N11 C18 N6 -84.6(6) . . . . ?
C25 N11 C18 C19 163.9(5) . . . . ?
C25 N11 C24 N12 -166.0(5) . . . . ?
C25 N11 C24 O19 13.4(9) . . . . ?
C25 N10 C17 N7 71.0(7) . . . . ?
C25 N10 C17 C16 -178.2(5) . . . . ?
C25 N10 C26 N9 -178.3(5) . . . . ?
C25 N10 C26 O20 4.1(10) . . . . ?
C7 N2 C6 C4 179.6(6) . . . . ?
C9 C9 C8 C7 175.5(8) 2_565 . . . ?
C6 N2 C7 C8 157.5(7) . . . . ?
C6 C4 C5 N1 175.6(7) . . . . ?
C6 C4 C3 C2 -172.8(8) . . . . ?
C4 C3 C2 C1 -2.9(14) . . . . ?
C27 N9 C16 N8 -74.9(7) . . . . ?
C27 N9 C16 C17 173.7(5) . . . . ?
C27 N9 C26 N10 -174.7(5) . . . . ?
C27 N9 C26 O20 2.9(10) . . . . ?
C27 N3 C21 N14 -74.8(7) 2_567 . . . ?
C27 N3 C21 C20 173.1(5) 2_567 . . . ?
C27 N3 C10 N4 -176.5(5) 2_567 . . . ?
C27 N3 C10 O17 1.8(9) 2_567 . . . ?
C15 N8 C16 N9 72.7(8) . . . . ?
C15 N8 C16 C17 -175.8(5) . . . . ?
C15 N8 C14 N7 180.0(5) . . . . ?
C15 N8 C14 O15 0.3(10) . . . . ?
C15 N14 C21 N3 76.2(7) 2_567 . . . ?
C15 N14 C21 C20 -171.5(5) 2_567 . . . ?
C15 N14 C22 O18 -5.5(10) 2_567 . . . ?
C15 N14 C22 N13 172.6(5) 2_567 . . . ?
C5 N1 C1 C2 3.1(11) . . . . ?
C5 C4 C3 C2 2.9(12) . . . . ?
C28 C29 C30 O6 -94.1(6) . . . . ?
C28 C29 C30 C31 141.5(5) . . . . ?
C1 N1 C5 C4 -3.0(10) . . . . ?
C3 C4 C5 N1 0.0(11) . . . . ?
O9 C32 C33 O11 -19.5(8) . . . . ?
O9 C32 C33 C34 98.9(7) . . . . ?
O10 C32 C33 O11 159.8(7) . . . . ?
O10 C32 C33 C34 -81.8(9) . . . . ?
C34 C35 O14 Cu2 -5.8(7) . . . 2_576 ?
C34 C35 O13 Cu1 172.9(4) . . . 1_655 ?
C33 C34 O12 Cu4 35.0(6) . . . . ?
C33 C34 O12 Cu2 -111.7(4) . . . 2_576 ?
C33 C34 C35 O14 114.9(6) . . . . ?
C33 C34 C35 O13 -68.4(7) . . . . ?
O12 Cu4 O11 Cu3 118.4(3) . . . . ?
O12 Cu4 O11 Cu3 -61.6(3) 2_576 . . . ?
O12 Cu4 O11 C33 -19.0(4) . . . . ?
O12 Cu4 O11 C33 161.0(4) 2_576 . . . ?
O12 C34 C33 O11 -49.6(6) . . . . ?
O12 C34 C33 C32 -169.1(5) . . . . ?
O12 C34 C35 O14 -4.0(8) . . . . ?
O12 C34 C35 O13 172.7(5) . . . . ?
C35 C34 C33 O11 -170.1(5) . . . . ?
C35 C34 C33 C32 70.4(7) . . . . ?
C35 C34 O12 Cu4 158.6(4) . . . . ?
C35 C34 O12 Cu2 11.9(6) . . . 2_576 ?
O14 C35 O13 Cu1 -10.7(10) . . . 1_655 ?
O13 C35 O14 Cu2 177.8(5) . . . 2_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
