# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/cc10cc5x
_database_code_depnum_ccdc_archive 'CCDC 934438'
_audit_update_record             
;
2015-09-08 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H108 Cl6 Cu N14 O9'
_chemical_formula_weight         1565.94

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'
Cu Cu 0.3201 1.2651 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   25.8681(18)
_cell_length_b                   19.8556(18)
_cell_length_c                   16.2770(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.368(2)
_cell_angle_gamma                90.00
_cell_volume                     8196.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.13

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3316
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;

_exptl_special_details           
; 
DFIX 0.85 O1W H1W O1W H2W 
DFIX 0.85 O2W H3W 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20293
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7291
_reflns_number_gt                3527
_reflns_threshold_expression     >2sigma(I)

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

_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 > 2sigma(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)+(0.0361P)²+16.0939P] 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     SHELXL
_refine_ls_extinction_coef       0.00199(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7291
_refine_ls_number_parameters     473
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1472
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.001
_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
Cu Cu 1.0000 0.0000 1.0000 0.0588(3) Uani 1 2 d S . .
N1 N 0.99794(16) 0.0932(2) 1.0442(3) 0.0604(11) Uani 1 1 d . . .
N2 N 1.00177(17) 0.2017(2) 1.0634(3) 0.0652(12) Uani 1 1 d . . .
N3 N 0.99018(19) 0.1765(2) 1.1354(3) 0.0758(14) Uani 1 1 d . . .
N4 N 0.93181(16) 0.01685(19) 0.9165(3) 0.0570(11) Uani 1 1 d . . .
N5 N 0.87197(17) 0.0483(2) 0.8107(3) 0.0566(11) Uani 1 1 d . . .
N6 N 0.84430(19) 0.0286(3) 0.8695(3) 0.0807(15) Uani 1 1 d . . .
N7 N 0.8196(3) 0.5586(3) 0.1850(4) 0.0960(18) Uani 1 1 d . . .
O1 O 1.09253(15) 0.2785(2) 1.0132(2) 0.0818(12) Uani 1 1 d . . .
H1 H 1.0724 0.2789 0.9675 0.123 Uiso 1 1 calc R . .
O2 O 0.90270(13) 0.16302(16) 0.7097(2) 0.0627(10) Uani 1 1 d . . .
H2 H 0.9134 0.1315 0.6851 0.094 Uiso 1 1 calc R . .
O3 O 0.9034(2) 0.5684(3) 0.2551(4) 0.131(2) Uani 1 1 d . . .
O1W O 0.0332(2) 0.2621(2) 0.8551(3) 0.1081(15) Uani 1 1 d D . .
O2W O 0.0000 0.3714(3) 0.7500 0.112(2) Uani 1 2 d SD . .
C12 C 1.1265(2) 0.1265(3) 1.2701(4) 0.0779(17) Uani 1 1 d . . .
H12 H 1.0922 0.1140 1.2462 0.093 Uiso 1 1 calc R . .
C11 C 1.1505(3) 0.0978(3) 1.3445(4) 0.0848(19) Uani 1 1 d . . .
H11 H 1.1326 0.0662 1.3704 0.102 Uiso 1 1 calc R . .
C10 C 1.2007(3) 0.1157(3) 1.3802(4) 0.090(2) Uani 1 1 d . . .
C9 C 1.2265(3) 0.1629(4) 1.3432(5) 0.120(3) Uani 1 1 d . . .
H9 H 1.2605 0.1761 1.3682 0.144 Uiso 1 1 calc R . .
C8 C 1.2022(3) 0.1910(3) 1.2687(5) 0.104(2) Uani 1 1 d . . .
H8 H 1.2203 0.2230 1.2437 0.125 Uiso 1 1 calc R . .
C7 C 1.1519(2) 0.1735(3) 1.2298(4) 0.0678(15) Uani 1 1 d . . .
C6 C 1.1259(2) 0.2037(3) 1.1487(4) 0.0739(16) Uani 1 1 d . . .
H6A H 1.1022 0.1707 1.1172 0.089 Uiso 1 1 calc R . .
H6B H 1.1525 0.2145 1.1163 0.089 Uiso 1 1 calc R . .
C5 C 1.0946(2) 0.2676(3) 1.1594(3) 0.0674(15) Uani 1 1 d . . .
H5A H 1.0692 0.2570 1.1941 0.081 Uiso 1 1 calc R . .
H5B H 1.1187 0.3009 1.1891 0.081 Uiso 1 1 calc R . .
C4 C 1.0648(2) 0.2993(2) 1.0763(3) 0.0608(14) Uani 1 1 d . . .
C3 C 1.0080(2) 0.2741(2) 1.0537(4) 0.0700(16) Uani 1 1 d . . .
H3A H 0.9873 0.2973 1.0886 0.084 Uiso 1 1 calc R . .
H3B H 0.9937 0.2862 0.9959 0.084 Uiso 1 1 calc R . .
C1 C 1.0062(2) 0.1523(3) 1.0104(4) 0.0616(14) Uani 1 1 d . . .
H1A H 1.0139 0.1581 0.9574 0.074 Uiso 1 1 calc R . .
C2 C 0.9887(2) 0.1115(3) 1.1209(4) 0.0713(16) Uani 1 1 d . . .
H2A H 0.9819 0.0803 1.1600 0.086 Uiso 1 1 calc R . .
C13 C 1.0639(2) 0.3775(3) 1.0811(4) 0.0802(18) Uani 1 1 d . . .
C14 C 1.0319(3) 0.4071(3) 0.9983(5) 0.103(2) Uani 1 1 d . . .
H15A H 0.9954 0.3954 0.9931 0.155 Uiso 1 1 calc R . .
H15B H 1.0449 0.3889 0.9517 0.155 Uiso 1 1 calc R . .
H15C H 1.0355 0.4552 0.9989 0.155 Uiso 1 1 calc R . .
C15 C 1.1206(3) 0.4047(3) 1.0916(5) 0.113(3) Uani 1 1 d . . .
H17A H 1.1198 0.4531 1.0894 0.170 Uiso 1 1 calc R . .
H17B H 1.1365 0.3878 1.0472 0.170 Uiso 1 1 calc R . .
H17C H 1.1408 0.3904 1.1446 0.170 Uiso 1 1 calc R . .
C16 C 1.0398(3) 0.4028(3) 1.1531(5) 0.112(3) Uani 1 1 d . . .
H16A H 1.0032 0.3909 1.1433 0.168 Uiso 1 1 calc R . .
H16B H 1.0434 0.4508 1.1571 0.168 Uiso 1 1 calc R . .
H16C H 1.0578 0.3826 1.2044 0.168 Uiso 1 1 calc R . .
C28 C 0.8840(3) 0.3219(4) 0.9125(5) 0.097(2) Uani 1 1 d . . .
H28 H 0.8926 0.3367 0.8627 0.116 Uiso 1 1 calc R . .
C27 C 0.8770(3) 0.3690(4) 0.9740(8) 0.128(4) Uani 1 1 d . . .
H27 H 0.8796 0.4150 0.9649 0.154 Uiso 1 1 calc R . .
C26 C 0.8665(4) 0.3457(6) 1.0456(7) 0.131(4) Uani 1 1 d . . .
C25 C 0.8611(3) 0.2816(6) 1.0590(5) 0.129(3) Uani 1 1 d . . .
H25 H 0.8533 0.2671 1.1096 0.155 Uiso 1 1 calc R . .
C24 C 0.8668(3) 0.2357(4) 0.9995(5) 0.100(2) Uani 1 1 d . . .
H24 H 0.8627 0.1902 1.0099 0.120 Uiso 1 1 calc R . .
C23 C 0.8782(2) 0.2547(3) 0.9256(4) 0.0747(17) Uani 1 1 d . . .
C22 C 0.8874(3) 0.2032(4) 0.8618(4) 0.117(3) Uani 1 1 d . . .
H22A H 0.9162 0.2184 0.8362 0.141 Uiso 1 1 calc R . .
H22B H 0.8981 0.1611 0.8903 0.141 Uiso 1 1 calc R . .
C21 C 0.8400(2) 0.1907(3) 0.7942(3) 0.0655(15) Uani 1 1 d . . .
H21A H 0.8251 0.2340 0.7746 0.079 Uiso 1 1 calc R . .
H21B H 0.8139 0.1673 0.8190 0.079 Uiso 1 1 calc R . .
C20 C 0.8487(2) 0.1501(2) 0.7179(3) 0.0587(13) Uani 1 1 d . . .
C19 C 0.8434(2) 0.0741(2) 0.7311(3) 0.0591(13) Uani 1 1 d . . .
H19A H 0.8063 0.0636 0.7264 0.071 Uiso 1 1 calc R . .
H19B H 0.8556 0.0506 0.6863 0.071 Uiso 1 1 calc R . .
C17 C 0.9232(2) 0.0408(2) 0.8389(3) 0.0579(13) Uani 1 1 d . . .
H17 H 0.9492 0.0509 0.8089 0.069 Uiso 1 1 calc R . .
H18 H 0.8751 -0.0050 0.9818 0.069 Uiso 1 1 d R . .
C29 C 0.8104(2) 0.1723(3) 0.6354(3) 0.0644(15) Uani 1 1 d . . .
C30 C 0.8233(2) 0.1362(3) 0.5584(4) 0.0888(19) Uani 1 1 d . . .
H30A H 0.8191 0.0885 0.5640 0.133 Uiso 1 1 calc R . .
H30B H 0.8591 0.1459 0.5542 0.133 Uiso 1 1 calc R . .
H30C H 0.7999 0.1518 0.5088 0.133 Uiso 1 1 calc R . .
C31 C 0.7530(2) 0.1576(3) 0.6396(4) 0.0831(18) Uani 1 1 d . . .
H31A H 0.7461 0.1729 0.6923 0.125 Uiso 1 1 calc R . .
H31B H 0.7467 0.1099 0.6345 0.125 Uiso 1 1 calc R . .
H31C H 0.7301 0.1805 0.5947 0.125 Uiso 1 1 calc R . .
C32 C 0.8165(2) 0.2479(3) 0.6202(4) 0.090(2) Uani 1 1 d . . .
H32A H 0.7984 0.2591 0.5646 0.134 Uiso 1 1 calc R . .
H32B H 0.8532 0.2586 0.6263 0.134 Uiso 1 1 calc R . .
H32C H 0.8017 0.2731 0.6603 0.134 Uiso 1 1 calc R . .
C33 C 0.8684(4) 0.5745(4) 0.1926(7) 0.130(3) Uani 1 1 d . . .
H33 H 0.8784 0.5928 0.1454 0.156 Uiso 1 1 calc R . .
C34 C 0.7818(4) 0.5679(5) 0.1092(6) 0.182(5) Uani 1 1 d . . .
H34A H 0.7572 0.6023 0.1172 0.273 Uiso 1 1 calc R . .
H34B H 0.7632 0.5265 0.0941 0.273 Uiso 1 1 calc R . .
H34C H 0.7995 0.5812 0.0652 0.273 Uiso 1 1 calc R . .
C35 C 0.8010(4) 0.5278(5) 0.2529(7) 0.177(4) Uani 1 1 d . . .
H35A H 0.7730 0.5545 0.2669 0.266 Uiso 1 1 calc R . .
H35B H 0.8293 0.5248 0.3007 0.266 Uiso 1 1 calc R . .
H35C H 0.7881 0.4835 0.2367 0.266 Uiso 1 1 calc R . .
Cl1 Cl 1.23065(9) 0.07858(14) 1.47329(16) 0.1587(11) Uani 1 1 d . . .
Cl3 Cl 0.94752(5) -0.04547(7) 1.12167(9) 0.0681(4) Uani 1 1 d . . .
Cl2 Cl 0.85978(15) 0.40347(19) 1.1228(2) 0.288(3) Uani 1 1 d . . .
C18 C 0.8818(2) 0.0109(3) 0.9310(4) 0.0795(18) Uani 1 1 d . . .
H3W H 0.024(2) 0.400(3) 0.746(5) 0.119 Uiso 1 1 d D . .
H1W H 0.046(3) 0.233(3) 0.825(4) 0.119 Uiso 1 1 d D . .
H2W H 0.031(3) 0.3007(19) 0.831(4) 0.119 Uiso 1 1 d 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
Cu N1 1.990(4) 5_757 ?
Cu N1 1.990(4) . ?
Cu N4 2.031(4) . ?
Cu N4 2.031(4) 5_757 ?
Cu Cl3 2.7641(13) . ?
Cu Cl3 2.7641(13) 5_757 ?
N1 C1 1.331(6) . ?
N1 C2 1.367(6) . ?
N2 C1 1.325(6) . ?
N2 N3 1.361(6) . ?
N2 C3 1.459(6) . ?
N3 C2 1.311(6) . ?
N4 C17 1.327(6) . ?
N4 C18 1.364(6) . ?
N5 C17 1.322(6) . ?
N5 N6 1.360(5) . ?
N5 C19 1.453(6) . ?
N6 C18 1.299(7) . ?
N7 C33 1.283(10) . ?
N7 C34 1.428(9) . ?
N7 C35 1.428(9) . ?
O1 C4 1.425(6) . ?
O1 H1 0.8200 . ?
O2 C20 1.452(6) . ?
O2 H2 0.8200 . ?
O3 C33 1.228(10) . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.86(2) . ?
O2W H3W 0.85(2) . ?
C12 C11 1.371(8) . ?
C12 C7 1.380(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.361(8) . ?
C11 H11 0.9300 . ?
C10 C9 1.359(8) . ?
C10 Cl1 1.724(6) . ?
C9 C8 1.370(8) . ?
C9 H9 0.9300 . ?
C8 C7 1.374(8) . ?
C8 H8 0.9300 . ?
C7 C6 1.485(7) . ?
C6 C5 1.535(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.551(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.525(7) . ?
C4 C13 1.556(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C13 C16 1.517(8) . ?
C13 C15 1.540(8) . ?
C13 C14 1.551(8) . ?
C14 H15A 0.9600 . ?
C14 H15B 0.9600 . ?
C14 H15C 0.9600 . ?
C15 H17A 0.9600 . ?
C15 H17B 0.9600 . ?
C15 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 C23 1.365(8) . ?
C28 C27 1.408(11) . ?
C28 H28 0.9300 . ?
C27 C26 1.331(12) . ?
C27 H27 0.9300 . ?
C26 C25 1.305(12) . ?
C26 Cl2 1.735(8) . ?
C25 C24 1.359(9) . ?
C25 H25 0.9300 . ?
C24 C23 1.346(8) . ?
C24 H24 0.9300 . ?
C23 C22 1.509(8) . ?
C22 C21 1.498(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.535(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 C19 1.533(6) . ?
C20 C29 1.567(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17 0.9300 . ?
C29 C31 1.527(7) . ?
C29 C30 1.538(7) . ?
C29 C32 1.534(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C18 H18 0.9321 . ?

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
N1 Cu N1 180.000(1) 5_757 . ?
N1 Cu N4 89.60(16) 5_757 . ?
N1 Cu N4 90.40(16) . . ?
N1 Cu N4 90.40(16) 5_757 5_757 ?
N1 Cu N4 89.60(16) . 5_757 ?
N4 Cu N4 180.000(1) . 5_757 ?
N1 Cu Cl3 90.40(13) 5_757 . ?
N1 Cu Cl3 89.60(13) . . ?
N4 Cu Cl3 92.78(12) . . ?
N4 Cu Cl3 87.22(12) 5_757 . ?
N1 Cu Cl3 89.60(13) 5_757 5_757 ?
N1 Cu Cl3 90.40(13) . 5_757 ?
N4 Cu Cl3 87.22(12) . 5_757 ?
N4 Cu Cl3 92.78(12) 5_757 5_757 ?
Cl3 Cu Cl3 180.000(1) . 5_757 ?
C1 N1 C2 102.3(4) . . ?
C1 N1 Cu 130.8(4) . . ?
C2 N1 Cu 126.9(4) . . ?
C1 N2 N3 110.5(4) . . ?
C1 N2 C3 129.3(5) . . ?
N3 N2 C3 120.2(5) . . ?
C2 N3 N2 102.2(4) . . ?
C17 N4 C18 102.0(4) . . ?
C17 N4 Cu 131.1(4) . . ?
C18 N4 Cu 126.7(4) . . ?
C17 N5 N6 110.7(4) . . ?
C17 N5 C19 130.4(5) . . ?
N6 N5 C19 118.8(4) . . ?
C18 N6 N5 101.7(4) . . ?
C33 N7 C34 123.0(9) . . ?
C33 N7 C35 120.5(8) . . ?
C34 N7 C35 116.5(8) . . ?
C4 O1 H1 109.5 . . ?
C20 O2 H2 109.5 . . ?
H1W O1W H2W 110(7) . . ?
C11 C12 C7 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 Cl1 120.7(6) . . ?
C11 C10 Cl1 119.3(5) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C7 C8 C9 122.2(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C7 C12 116.6(6) . . ?
C8 C7 C6 122.0(6) . . ?
C12 C7 C6 121.4(6) . . ?
C7 C6 C5 113.0(5) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C4 C5 C6 114.7(4) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O1 C4 C3 109.2(4) . . ?
O1 C4 C5 106.1(4) . . ?
C3 C4 C5 111.5(5) . . ?
O1 C4 C13 109.8(5) . . ?
C3 C4 C13 108.5(4) . . ?
C5 C4 C13 111.8(5) . . ?
N2 C3 C4 114.8(4) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N2 C1 N1 110.0(5) . . ?
N2 C1 H1A 125.0 . . ?
N1 C1 H1A 125.0 . . ?
N3 C2 N1 115.0(5) . . ?
N3 C2 H2A 122.5 . . ?
N1 C2 H2A 122.5 . . ?
C16 C13 C15 109.0(6) . . ?
C16 C13 C14 108.4(5) . . ?
C15 C13 C14 107.3(5) . . ?
C16 C13 C4 112.3(5) . . ?
C15 C13 C4 109.5(5) . . ?
C14 C13 C4 110.2(5) . . ?
C13 C14 H15A 109.5 . . ?
C13 C14 H15B 109.5 . . ?
H15A C14 H15B 109.5 . . ?
C13 C14 H15C 109.5 . . ?
H15A C14 H15C 109.5 . . ?
H15B C14 H15C 109.5 . . ?
C13 C15 H17A 109.5 . . ?
C13 C15 H17B 109.5 . . ?
H17A C15 H17B 109.5 . . ?
C13 C15 H17C 109.5 . . ?
H17A C15 H17C 109.5 . . ?
H17B C15 H17C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C28 C27 120.3(7) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C26 C27 C28 118.0(8) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C25 C26 C27 122.2(9) . . ?
C25 C26 Cl2 119.6(11) . . ?
C27 C26 Cl2 118.1(10) . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C23 C24 C25 121.6(7) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C23 C28 117.6(6) . . ?
C24 C23 C22 121.2(7) . . ?
C28 C23 C22 121.2(7) . . ?
C21 C22 C23 113.6(5) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
O2 C20 C19 107.5(4) . . ?
O2 C20 C21 106.2(4) . . ?
C19 C20 C21 111.8(4) . . ?
O2 C20 C29 109.2(4) . . ?
C19 C20 C29 109.7(4) . . ?
C21 C20 C29 112.1(4) . . ?
N5 C19 C20 115.3(4) . . ?
N5 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
N5 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N5 C17 N4 109.9(5) . . ?
N5 C17 H17 125.1 . . ?
N4 C17 H17 125.1 . . ?
C31 C29 C30 108.5(5) . . ?
C31 C29 C32 109.1(5) . . ?
C30 C29 C32 106.1(5) . . ?
C31 C29 C20 111.4(5) . . ?
C30 C29 C20 111.4(4) . . ?
C32 C29 C20 110.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 N7 127.3(11) . . ?
O3 C33 H33 116.3 . . ?
N7 C33 H33 116.3 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C18 N4 115.7(5) . . ?
N6 C18 H18 122.3 . . ?
N4 C18 H18 122.0 . . ?

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
N1 Cu N1 C1 68(100) 5_757 . . . ?
N4 Cu N1 C1 -71.7(5) . . . . ?
N4 Cu N1 C1 108.3(5) 5_757 . . . ?
Cl3 Cu N1 C1 -164.5(5) . . . . ?
Cl3 Cu N1 C1 15.5(5) 5_757 . . . ?
N1 Cu N1 C2 -110(100) 5_757 . . . ?
N4 Cu N1 C2 110.3(4) . . . . ?
N4 Cu N1 C2 -69.7(4) 5_757 . . . ?
Cl3 Cu N1 C2 17.6(4) . . . . ?
Cl3 Cu N1 C2 -162.4(4) 5_757 . . . ?
C1 N2 N3 C2 0.5(6) . . . . ?
C3 N2 N3 C2 -179.0(5) . . . . ?
N1 Cu N4 C17 -90.4(4) 5_757 . . . ?
N1 Cu N4 C17 89.6(4) . . . . ?
N4 Cu N4 C17 27(76) 5_757 . . . ?
Cl3 Cu N4 C17 179.2(4) . . . . ?
Cl3 Cu N4 C17 -0.8(4) 5_757 . . . ?
N1 Cu N4 C18 95.7(5) 5_757 . . . ?
N1 Cu N4 C18 -84.3(5) . . . . ?
N4 Cu N4 C18 -147(79) 5_757 . . . ?
Cl3 Cu N4 C18 5.3(4) . . . . ?
Cl3 Cu N4 C18 -174.7(4) 5_757 . . . ?
C17 N5 N6 C18 0.7(6) . . . . ?
C19 N5 N6 C18 -178.4(5) . . . . ?
C7 C12 C11 C10 0.1(10) . . . . ?
C12 C11 C10 C9 1.4(11) . . . . ?
C12 C11 C10 Cl1 -179.4(5) . . . . ?
C11 C10 C9 C8 -1.7(12) . . . . ?
Cl1 C10 C9 C8 179.2(6) . . . . ?
C10 C9 C8 C7 0.5(13) . . . . ?
C9 C8 C7 C12 0.9(11) . . . . ?
C9 C8 C7 C6 -179.5(7) . . . . ?
C11 C12 C7 C8 -1.2(9) . . . . ?
C11 C12 C7 C6 179.2(5) . . . . ?
C8 C7 C6 C5 -90.2(7) . . . . ?
C12 C7 C6 C5 89.3(7) . . . . ?
C7 C6 C5 C4 -177.6(5) . . . . ?
C6 C5 C4 O1 -25.2(6) . . . . ?
C6 C5 C4 C3 93.5(5) . . . . ?
C6 C5 C4 C13 -144.9(5) . . . . ?
C1 N2 C3 C4 -84.5(7) . . . . ?
N3 N2 C3 C4 94.9(6) . . . . ?
O1 C4 C3 N2 72.2(6) . . . . ?
C5 C4 C3 N2 -44.7(6) . . . . ?
C13 C4 C3 N2 -168.2(5) . . . . ?
N3 N2 C1 N1 -0.1(6) . . . . ?
C3 N2 C1 N1 179.3(5) . . . . ?
C2 N1 C1 N2 -0.3(6) . . . . ?
Cu N1 C1 N2 -178.6(3) . . . . ?
N2 N3 C2 N1 -0.7(6) . . . . ?
C1 N1 C2 N3 0.7(6) . . . . ?
Cu N1 C2 N3 179.1(4) . . . . ?
O1 C4 C13 C16 -174.1(5) . . . . ?
C3 C4 C13 C16 66.7(7) . . . . ?
C5 C4 C13 C16 -56.7(7) . . . . ?
O1 C4 C13 C15 -52.9(7) . . . . ?
C3 C4 C13 C15 -172.1(5) . . . . ?
C5 C4 C13 C15 64.5(7) . . . . ?
O1 C4 C13 C14 64.9(6) . . . . ?
C3 C4 C13 C14 -54.3(7) . . . . ?
C5 C4 C13 C14 -177.7(5) . . . . ?
C23 C28 C27 C26 2.3(12) . . . . ?
C28 C27 C26 C25 -2.1(15) . . . . ?
C28 C27 C26 Cl2 178.1(6) . . . . ?
C27 C26 C25 C24 0.9(16) . . . . ?
Cl2 C26 C25 C24 -179.3(6) . . . . ?
C26 C25 C24 C23 0.1(13) . . . . ?
C25 C24 C23 C28 0.1(11) . . . . ?
C25 C24 C23 C22 176.6(7) . . . . ?
C27 C28 C23 C24 -1.4(10) . . . . ?
C27 C28 C23 C22 -177.9(6) . . . . ?
C24 C23 C22 C21 98.1(8) . . . . ?
C28 C23 C22 C21 -85.6(8) . . . . ?
C23 C22 C21 C20 168.3(6) . . . . ?
C22 C21 C20 O2 -28.7(7) . . . . ?
C22 C21 C20 C19 88.3(6) . . . . ?
C22 C21 C20 C29 -148.0(6) . . . . ?
C17 N5 C19 C20 -70.5(7) . . . . ?
N6 N5 C19 C20 108.4(5) . . . . ?
O2 C20 C19 N5 68.6(5) . . . . ?
C21 C20 C19 N5 -47.6(6) . . . . ?
C29 C20 C19 N5 -172.7(4) . . . . ?
N6 N5 C17 N4 -0.6(6) . . . . ?
C19 N5 C17 N4 178.4(4) . . . . ?
C18 N4 C17 N5 0.2(6) . . . . ?
Cu N4 C17 N5 -174.8(3) . . . . ?
O2 C20 C29 C31 178.1(4) . . . . ?
C19 C20 C29 C31 60.4(6) . . . . ?
C21 C20 C29 C31 -64.5(6) . . . . ?
O2 C20 C29 C30 56.8(6) . . . . ?
C19 C20 C29 C30 -60.9(6) . . . . ?
C21 C20 C29 C30 174.2(5) . . . . ?
O2 C20 C29 C32 -60.7(5) . . . . ?
C19 C20 C29 C32 -178.4(4) . . . . ?
C21 C20 C29 C32 56.7(6) . . . . ?
C34 N7 C33 O3 179.8(8) . . . . ?
C35 N7 C33 O3 -2.5(14) . . . . ?
N5 N6 C18 N4 -0.6(7) . . . . ?
C17 N4 C18 N6 0.3(7) . . . . ?
Cu N4 C18 N6 175.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl3 0.82 2.26 3.082(3) 176.8 6

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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 934442'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 Cl2 Cu N6 O6'
_chemical_formula_weight         797.26

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'
Cu Cu 0.3201 1.2651 '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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.643(3)
_cell_length_b                   21.583(8)
_cell_length_c                   11.460(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.229(7)
_cell_angle_gamma                90.00
_cell_volume                     2042.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1398
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      20.14

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7790
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11023
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.64
_reflns_number_total             4194
_reflns_number_gt                2416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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 > 2sigma(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)+(0.1051P)²+0.0000P] 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         4194
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
Cu Cu 0.5000 0.0000 0.5000 0.0437(3) Uani 1 2 d S . .
Cl Cl -0.4598(3) 0.10924(12) -0.06563(14) 0.1660(11) Uani 1 1 d . . .
N1 N 0.4289(4) 0.08204(14) 0.5390(3) 0.0466(8) Uani 1 1 d . . .
N2 N 0.3129(4) 0.15495(14) 0.6129(3) 0.0477(8) Uani 1 1 d . . .
N3 N 0.3455(5) 0.18103(16) 0.5150(4) 0.0636(10) Uani 1 1 d . . .
O1 O 0.0716(4) 0.10248(12) 0.7077(3) 0.0543(7) Uani 1 1 d . . .
H1 H -0.0145 0.0835 0.6884 0.081 Uiso 1 1 calc R . .
O2 O 0.2014(4) -0.02703(15) 0.3732(3) 0.0640(8) Uani 1 1 d . . .
O3 O 0.4035(4) 0.01736(13) 0.3264(3) 0.0555(7) Uani 1 1 d . . .
C8 C -0.2611(6) 0.0747(2) 0.2848(4) 0.0621(12) Uani 1 1 d . . .
H8A H -0.2868 0.0513 0.3446 0.074 Uiso 1 1 calc R . .
C9 C -0.3638(7) 0.0738(2) 0.1695(5) 0.0770(15) Uani 1 1 d . . .
H9 H -0.4577 0.0500 0.1503 0.092 Uiso 1 1 calc R . .
C10 C -0.3260(8) 0.1087(3) 0.0821(4) 0.0811(17) Uani 1 1 d . . .
C11 C -0.1901(9) 0.1439(3) 0.1090(5) 0.0851(17) Uani 1 1 d . . .
H11 H -0.1662 0.1676 0.0488 0.102 Uiso 1 1 calc R . .
C12 C -0.0873(7) 0.1440(2) 0.2274(5) 0.0738(14) Uani 1 1 d . . .
H12 H 0.0058 0.1682 0.2469 0.089 Uiso 1 1 calc R . .
C7 C -0.1212(5) 0.10867(19) 0.3165(4) 0.0505(10) Uani 1 1 d . . .
C6 C -0.0121(6) 0.1082(2) 0.4453(4) 0.0684(14) Uani 1 1 d . . .
H6A H 0.0996 0.1106 0.4444 0.082 Uiso 1 1 calc R . .
H6B H -0.0257 0.0693 0.4837 0.082 Uiso 1 1 calc R . .
C5 C -0.0472(5) 0.16200(19) 0.5208(4) 0.0540(11) Uani 1 1 d . . .
H5A H -0.1621 0.1616 0.5128 0.065 Uiso 1 1 calc R . .
H5B H -0.0245 0.2004 0.4849 0.065 Uiso 1 1 calc R . .
C4 C 0.0465(5) 0.16305(18) 0.6583(4) 0.0481(10) Uani 1 1 d . . .
C13 C -0.0419(5) 0.2048(2) 0.7317(4) 0.0570(11) Uani 1 1 d . . .
C14 C -0.2040(7) 0.1776(3) 0.7266(6) 0.098(2) Uani 1 1 d . . .
H14A H -0.1892 0.1367 0.7610 0.147 Uiso 1 1 calc R . .
H14B H -0.2706 0.1755 0.6432 0.147 Uiso 1 1 calc R . .
H14C H -0.2557 0.2032 0.7724 0.147 Uiso 1 1 calc R . .
C16 C -0.0676(7) 0.2711(2) 0.6806(5) 0.0895(17) Uani 1 1 d . . .
H16A H -0.1230 0.2951 0.7264 0.134 Uiso 1 1 calc R . .
H16B H -0.1315 0.2699 0.5963 0.134 Uiso 1 1 calc R . .
H16C H 0.0355 0.2897 0.6871 0.134 Uiso 1 1 calc R . .
C15 C 0.0576(7) 0.2083(3) 0.8664(4) 0.0823(16) Uani 1 1 d . . .
H15A H -0.0056 0.2277 0.9123 0.124 Uiso 1 1 calc R . .
H15B H 0.1540 0.2320 0.8742 0.124 Uiso 1 1 calc R . .
H15C H 0.0867 0.1672 0.8972 0.124 Uiso 1 1 calc R . .
C3 C 0.2196(5) 0.18837(19) 0.6800(4) 0.0556(11) Uani 1 1 d . . .
H3A H 0.2130 0.2316 0.6561 0.067 Uiso 1 1 calc R . .
H3B H 0.2767 0.1862 0.7666 0.067 Uiso 1 1 calc R . .
C1 C 0.3646(5) 0.09700(18) 0.6262(4) 0.0465(10) Uani 1 1 d . . .
H1A H 0.3568 0.0705 0.6882 0.056 Uiso 1 1 calc R . .
C2 C 0.4153(6) 0.1360(2) 0.4755(4) 0.0637(12) Uani 1 1 d . . .
H2 H 0.4535 0.1403 0.4081 0.076 Uiso 1 1 calc R . .
C17 C 0.1576(8) 0.0070(3) 0.1675(5) 0.094(2) Uani 1 1 d . . .
H17A H 0.1669 -0.0290 0.1207 0.141 Uiso 1 1 calc R . .
H17B H 0.1955 0.0427 0.1342 0.141 Uiso 1 1 calc R . .
H17C H 0.0462 0.0129 0.1641 0.141 Uiso 1 1 calc R . .
C18 C 0.2570(6) -0.00181(19) 0.2968(4) 0.0521(10) 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
Cu O3 1.952(3) . ?
Cu O3 1.952(3) 3_656 ?
Cu N1 1.969(3) 3_656 ?
Cu N1 1.969(3) . ?
Cu O2 2.625(3) . ?
Cl C10 1.745(5) . ?
N1 C1 1.319(5) . ?
N1 C2 1.360(5) . ?
N2 C1 1.322(5) . ?
N2 N3 1.357(5) . ?
N2 C3 1.459(5) . ?
N3 C2 1.295(5) . ?
O1 C4 1.416(5) . ?
O1 H1 0.8200 . ?
O2 C18 1.242(5) . ?
O3 C18 1.278(5) . ?
C8 C9 1.356(6) . ?
C8 C7 1.369(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(8) . ?
C11 C12 1.385(7) . ?
C11 H11 0.9300 . ?
C12 C7 1.373(6) . ?
C12 H12 0.9300 . ?
C7 C6 1.497(6) . ?
C6 C5 1.532(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.544(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.542(6) . ?
C4 C13 1.575(5) . ?
C13 C14 1.504(7) . ?
C13 C15 1.530(6) . ?
C13 C16 1.539(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C17 C18 1.489(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O3 Cu O3 180.000(1) . 3_656 ?
O3 Cu N1 90.52(13) . 3_656 ?
O3 Cu N1 89.48(13) 3_656 3_656 ?
O3 Cu N1 89.48(13) . . ?
O3 Cu N1 90.52(13) 3_656 . ?
N1 Cu N1 180.00(18) 3_656 . ?
O3 Cu O2 54.90(12) . . ?
O3 Cu O2 125.10(12) 3_656 . ?
N1 Cu O2 89.77(12) 3_656 . ?
N1 Cu O2 90.23(12) . . ?
C1 N1 C2 101.9(3) . . ?
C1 N1 Cu 128.5(3) . . ?
C2 N1 Cu 129.2(3) . . ?
C1 N2 N3 110.0(3) . . ?
C1 N2 C3 128.9(4) . . ?
N3 N2 C3 120.9(3) . . ?
C2 N3 N2 102.1(3) . . ?
C4 O1 H1 109.5 . . ?
C18 O2 Cu 76.7(2) . . ?
C18 O3 Cu 107.4(3) . . ?
C9 C8 C7 122.5(4) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 Cl 119.8(5) . . ?
C9 C10 Cl 118.7(5) . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C8 C7 C12 117.8(4) . . ?
C8 C7 C6 120.4(4) . . ?
C12 C7 C6 121.7(4) . . ?
C7 C6 C5 112.3(4) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5A 108.0 . . ?
C4 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
O1 C4 C3 103.7(3) . . ?
O1 C4 C5 111.5(3) . . ?
C3 C4 C5 111.1(3) . . ?
O1 C4 C13 110.8(3) . . ?
C3 C4 C13 108.2(3) . . ?
C5 C4 C13 111.3(3) . . ?
C14 C13 C15 107.3(4) . . ?
C14 C13 C16 108.7(5) . . ?
C15 C13 C16 108.2(4) . . ?
C14 C13 C4 110.5(3) . . ?
C15 C13 C4 110.5(4) . . ?
C16 C13 C4 111.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C3 C4 113.7(3) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C1 N2 110.4(4) . . ?
N1 C1 H1A 124.8 . . ?
N2 C1 H1A 124.8 . . ?
N3 C2 N1 115.5(4) . . ?
N3 C2 H2 122.2 . . ?
N1 C2 H2 122.2 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 O3 121.0(4) . . ?
O2 C18 C17 121.8(5) . . ?
O3 C18 C17 117.2(4) . . ?

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
O3 Cu N1 C1 138.0(3) . . . . ?
O3 Cu N1 C1 -42.0(3) 3_656 . . . ?
N1 Cu N1 C1 61(78) 3_656 . . . ?
O2 Cu N1 C1 83.1(3) . . . . ?
O3 Cu N1 C2 -33.3(4) . . . . ?
O3 Cu N1 C2 146.7(4) 3_656 . . . ?
N1 Cu N1 C2 -110(78) 3_656 . . . ?
O2 Cu N1 C2 -88.2(4) . . . . ?
C1 N2 N3 C2 0.2(5) . . . . ?
C3 N2 N3 C2 -174.5(4) . . . . ?
O3 Cu O2 C18 -0.5(2) . . . . ?
O3 Cu O2 C18 179.5(2) 3_656 . . . ?
N1 Cu O2 C18 -91.3(2) 3_656 . . . ?
N1 Cu O2 C18 88.7(2) . . . . ?
O3 Cu O3 C18 174(100) 3_656 . . . ?
N1 Cu O3 C18 89.8(3) 3_656 . . . ?
N1 Cu O3 C18 -90.2(3) . . . . ?
O2 Cu O3 C18 0.5(2) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C8 C9 C10 Cl -178.6(4) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
Cl C10 C11 C12 178.6(4) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
C9 C8 C7 C12 1.4(7) . . . . ?
C9 C8 C7 C6 179.9(4) . . . . ?
C11 C12 C7 C8 -1.4(7) . . . . ?
C11 C12 C7 C6 -179.8(4) . . . . ?
C8 C7 C6 C5 -94.1(5) . . . . ?
C12 C7 C6 C5 84.3(6) . . . . ?
C7 C6 C5 C4 174.4(4) . . . . ?
C6 C5 C4 O1 -35.5(5) . . . . ?
C6 C5 C4 C3 79.6(5) . . . . ?
C6 C5 C4 C13 -159.8(4) . . . . ?
O1 C4 C13 C14 -59.9(5) . . . . ?
C3 C4 C13 C14 -173.0(4) . . . . ?
C5 C4 C13 C14 64.7(5) . . . . ?
O1 C4 C13 C15 58.6(5) . . . . ?
C3 C4 C13 C15 -54.4(5) . . . . ?
C5 C4 C13 C15 -176.7(4) . . . . ?
O1 C4 C13 C16 179.0(4) . . . . ?
C3 C4 C13 C16 66.0(5) . . . . ?
C5 C4 C13 C16 -56.3(5) . . . . ?
C1 N2 C3 C4 -66.0(5) . . . . ?
N3 N2 C3 C4 107.6(4) . . . . ?
O1 C4 C3 N2 64.5(4) . . . . ?
C5 C4 C3 N2 -55.4(4) . . . . ?
C13 C4 C3 N2 -177.8(3) . . . . ?
C2 N1 C1 N2 1.6(4) . . . . ?
Cu N1 C1 N2 -171.5(3) . . . . ?
N3 N2 C1 N1 -1.2(4) . . . . ?
C3 N2 C1 N1 172.9(4) . . . . ?
N2 N3 C2 N1 0.8(5) . . . . ?
C1 N1 C2 N3 -1.6(5) . . . . ?
Cu N1 C2 N3 171.5(3) . . . . ?
Cu O2 C18 O3 0.7(3) . . . . ?
Cu O2 C18 C17 -179.8(4) . . . . ?
Cu O3 C18 O2 -0.9(5) . . . . ?
Cu O3 C18 C17 179.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 1.98 2.789(4) 169.4 3_556

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.64
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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 934449'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H51 Cl2 Cu N7 O7 S'
_chemical_formula_weight         848.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   30.652(5)
_cell_length_b                   8.8300(15)
_cell_length_c                   30.761(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.628(3)
_cell_angle_gamma                90.00
_cell_volume                     7890(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1467
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      17.70

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20719
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         26.16
_reflns_number_total             7796
_reflns_number_gt                4464
_reflns_threshold_expression     >2sigma(I)

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

_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 > 2sigma(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)+(0.1016P)²+0.0000P] 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         7796
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Cu Cu 0.18980(2) -0.02362(7) 0.242241(19) 0.0336(2) Uani 1 1 d . . .
S S 0.22044(4) 0.26787(14) 0.20253(4) 0.0284(3) Uani 1 1 d . . .
O3 O 0.18553(10) 0.1845(3) 0.21841(10) 0.0291(7) Uani 1 1 d . . .
O4 O 0.19727(12) 0.3976(4) 0.17578(13) 0.0512(11) Uani 1 1 d . . .
Cl2 Cl -0.06013(6) 0.0539(2) 0.30250(7) 0.0828(6) Uani 1 1 d . . .
Cl1 Cl -0.12172(6) 0.0948(3) 0.03275(7) 0.0981(8) Uani 1 1 d . . .
O1 O 0.10631(11) -0.5347(4) 0.12762(11) 0.0389(9) Uani 1 1 d . . .
H1 H 0.1327 -0.5658 0.1391 0.058 Uiso 1 1 calc R . .
O7 O 0.14205(12) -0.1740(4) 0.25915(12) 0.0456(9) Uani 1 1 d . . .
N2 N 0.15205(13) -0.2447(4) 0.11830(13) 0.0297(9) Uani 1 1 d . . .
N1 N 0.16757(13) -0.1008(4) 0.17859(13) 0.0309(9) Uani 1 1 d . . .
N5 N 0.22940(14) 0.1981(5) 0.36533(14) 0.0394(11) Uani 1 1 d . . .
C4 C 0.10171(15) -0.4670(6) 0.08436(15) 0.0282(11) Uani 1 1 d . . .
O2 O 0.19264(13) 0.5166(5) 0.35076(12) 0.0513(11) Uani 1 1 d . . .
H2 H 0.2151 0.5671 0.3509 0.077 Uiso 1 1 calc R . .
O6 O 0.24290(11) -0.1801(4) 0.25590(11) 0.0432(10) Uani 1 1 d . . .
N4 N 0.20519(14) 0.0557(5) 0.30514(13) 0.0354(10) Uani 1 1 d . . .
C17 C 0.21878(15) 0.1940(6) 0.31997(17) 0.0334(12) Uani 1 1 d . . .
H17 H 0.2206 0.2755 0.3015 0.040 Uiso 1 1 calc R . .
C1 C 0.17058(15) -0.2395(6) 0.16328(15) 0.0320(11) Uani 1 1 d . . .
H1A H 0.1839 -0.3216 0.1817 0.038 Uiso 1 1 calc R . .
N3 N 0.13637(14) -0.1044(5) 0.10207(14) 0.0373(10) Uani 1 1 d . . .
C20 C 0.20256(17) 0.4352(6) 0.39383(16) 0.0367(12) Uani 1 1 d . . .
C6 C 0.04780(16) -0.2878(6) 0.11327(17) 0.0389(13) Uani 1 1 d . . .
H6A H 0.0421 -0.3649 0.1332 0.047 Uiso 1 1 calc R . .
H6B H 0.0740 -0.2281 0.1310 0.047 Uiso 1 1 calc R . .
C15 C 0.14037(18) -0.6795(6) 0.05321(19) 0.0469(14) Uani 1 1 d . . .
H15A H 0.1529 -0.7089 0.0848 0.070 Uiso 1 1 calc R . .
H15B H 0.1622 -0.6171 0.0450 0.070 Uiso 1 1 calc R . .
H15C H 0.1340 -0.7684 0.0342 0.070 Uiso 1 1 calc R . .
N6 N 0.22196(18) 0.0585(5) 0.38115(15) 0.0510(13) Uani 1 1 d . . .
C18 C 0.2081(2) -0.0214(6) 0.34405(18) 0.0497(15) Uani 1 1 d . . .
H18 H 0.2008 -0.1236 0.3441 0.060 Uiso 1 1 calc R . .
C23 C 0.0705(2) 0.3199(7) 0.3573(2) 0.0569(17) Uani 1 1 d . . .
C7 C 0.00603(17) -0.1868(6) 0.09587(18) 0.0396(13) Uani 1 1 d . . .
C29 C 0.21830(17) 0.5481(6) 0.43532(17) 0.0345(12) Uani 1 1 d . . .
C8 C 0.00603(19) -0.0662(6) 0.0668(2) 0.0468(15) Uani 1 1 d . . .
H8 H 0.0327 -0.0445 0.0599 0.056 Uiso 1 1 calc R . .
N7 N 0.10756(16) -0.4034(6) 0.24930(16) 0.0495(12) Uani 1 1 d . . .
C33 C 0.14263(19) -0.3133(7) 0.25453(17) 0.0432(14) Uani 1 1 d . . .
H33 H 0.1703 -0.3572 0.2548 0.052 Uiso 1 1 calc R . .
C3 C 0.14554(16) -0.3741(6) 0.08802(16) 0.0339(12) Uani 1 1 d . . .
H3A H 0.1722 -0.4399 0.0989 0.041 Uiso 1 1 calc R . .
H3B H 0.1439 -0.3391 0.0577 0.041 Uiso 1 1 calc R . .
C21 C 0.15863(17) 0.3476(6) 0.38889(19) 0.0431(14) Uani 1 1 d . . .
H21A H 0.1568 0.2681 0.3666 0.052 Uiso 1 1 calc R . .
H21B H 0.1627 0.2979 0.4180 0.052 Uiso 1 1 calc R . .
C19 C 0.24237(17) 0.3270(6) 0.39649(18) 0.0429(14) Uani 1 1 d . . .
H19A H 0.2666 0.3831 0.3896 0.051 Uiso 1 1 calc R . .
H19B H 0.2548 0.2895 0.4277 0.051 Uiso 1 1 calc R . .
C13 C 0.09575(17) -0.5906(6) 0.04610(16) 0.0354(12) Uani 1 1 d . . .
C26 C -0.00844(19) 0.1553(7) 0.3247(2) 0.0477(15) Uani 1 1 d . . .
C12 C -0.03356(19) -0.2125(7) 0.1071(2) 0.0499(15) Uani 1 1 d . . .
H12 H -0.0345 -0.2904 0.1272 0.060 Uiso 1 1 calc R . .
C11 C -0.0726(2) -0.1198(8) 0.0880(2) 0.0594(18) Uani 1 1 d . . .
H11 H -0.0991 -0.1358 0.0959 0.071 Uiso 1 1 calc R . .
C16 C 0.0813(2) -0.5209(7) -0.00205(18) 0.0515(16) Uani 1 1 d . . .
H16A H 0.0800 -0.5987 -0.0242 0.077 Uiso 1 1 calc R . .
H16B H 0.1032 -0.4453 -0.0035 0.077 Uiso 1 1 calc R . .
H16C H 0.0514 -0.4753 -0.0086 0.077 Uiso 1 1 calc R . .
C5 C 0.05890(15) -0.3641(6) 0.07289(16) 0.0338(12) Uani 1 1 d . . .
H5A H 0.0324 -0.4241 0.0560 0.041 Uiso 1 1 calc R . .
H5B H 0.0625 -0.2850 0.0525 0.041 Uiso 1 1 calc R . .
C9 C -0.0325(2) 0.0220(7) 0.0481(2) 0.0583(17) Uani 1 1 d . . .
H9 H -0.0318 0.1016 0.0286 0.070 Uiso 1 1 calc R . .
C14 C 0.05948(19) -0.7064(6) 0.0486(2) 0.0535(16) Uani 1 1 d . . .
H14A H 0.0571 -0.7844 0.0262 0.080 Uiso 1 1 calc R . .
H14B H 0.0302 -0.6569 0.0424 0.080 Uiso 1 1 calc R . .
H14C H 0.0683 -0.7506 0.0787 0.080 Uiso 1 1 calc R . .
C25 C -0.0061(2) 0.2735(8) 0.3528(2) 0.0607(17) Uani 1 1 d . . .
H35 H -0.0320 0.3007 0.3606 0.073 Uiso 1 1 calc R . .
C10 C -0.0715(2) -0.0077(7) 0.0583(2) 0.0562(17) Uani 1 1 d . . .
C24 C 0.0331(2) 0.3531(8) 0.3697(2) 0.0647(18) Uani 1 1 d . . .
H24 H 0.0344 0.4319 0.3902 0.078 Uiso 1 1 calc R . .
C27 C 0.0286(2) 0.1135(8) 0.3111(2) 0.0613(18) Uani 1 1 d . . .
H27 H 0.0269 0.0319 0.2916 0.074 Uiso 1 1 calc R . .
C32 C 0.2222(2) 0.4679(8) 0.4794(2) 0.0664(19) Uani 1 1 d . . .
H32A H 0.2284 0.5404 0.5039 0.100 Uiso 1 1 calc R . .
H32B H 0.2469 0.3957 0.4860 0.100 Uiso 1 1 calc R . .
H32C H 0.1938 0.4163 0.4766 0.100 Uiso 1 1 calc R . .
C31 C 0.1833(2) 0.6775(7) 0.4292(2) 0.0592(17) Uani 1 1 d . . .
H31A H 0.1557 0.6393 0.4337 0.089 Uiso 1 1 calc R . .
H31B H 0.1762 0.7186 0.3989 0.089 Uiso 1 1 calc R . .
H31C H 0.1963 0.7554 0.4514 0.089 Uiso 1 1 calc R . .
C28 C 0.0697(2) 0.2009(9) 0.3284(2) 0.0632(19) Uani 1 1 d . . .
H28 H 0.0956 0.1775 0.3202 0.076 Uiso 1 1 calc R . .
C22 C 0.1136(2) 0.4218(8) 0.3757(3) 0.081(2) Uani 1 1 d . . .
H22A H 0.1128 0.4965 0.3524 0.097 Uiso 1 1 calc R . .
H22B H 0.1112 0.4761 0.4022 0.097 Uiso 1 1 calc R . .
C2 C 0.14647(17) -0.0221(6) 0.13945(17) 0.0376(12) Uani 1 1 d . . .
H2A H 0.1398 0.0807 0.1392 0.045 Uiso 1 1 calc R . .
O5 O 0.23950(14) 0.1678(5) 0.17610(15) 0.0625(12) Uani 1 1 d . . .
C34 C 0.1102(3) -0.5639(7) 0.2415(2) 0.077(2) Uani 1 1 d . . .
H34A H 0.1416 -0.5914 0.2456 0.116 Uiso 1 1 calc R . .
H34B H 0.0915 -0.5879 0.2107 0.116 Uiso 1 1 calc R . .
H34C H 0.0993 -0.6190 0.2629 0.116 Uiso 1 1 calc R . .
C35 C 0.0644(2) -0.3437(9) 0.2504(3) 0.092(3) Uani 1 1 d . . .
H35A H 0.0699 -0.2668 0.2736 0.139 Uiso 1 1 calc R . .
H35B H 0.0464 -0.4237 0.2573 0.139 Uiso 1 1 calc R . .
H35C H 0.0480 -0.3008 0.2211 0.139 Uiso 1 1 calc R . .
C30 C 0.26496(19) 0.6194(7) 0.4389(2) 0.0583(17) Uani 1 1 d . . .
H30A H 0.2730 0.6923 0.4633 0.087 Uiso 1 1 calc R . .
H30B H 0.2629 0.6687 0.4105 0.087 Uiso 1 1 calc R . .
H30C H 0.2881 0.5418 0.4451 0.087 Uiso 1 1 calc R . .


_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
Cu O3 1.968(3) . ?
Cu N4 1.968(4) . ?
Cu N1 1.977(4) . ?
Cu O6 2.073(3) . ?
Cu O7 2.159(4) . ?
S O5 1.445(4) . ?
S O4 1.456(4) . ?
S O6 1.480(3) 4 ?
S O3 1.503(3) . ?
Cl2 C26 1.757(6) . ?
Cl1 C10 1.742(6) . ?
O1 C4 1.424(5) . ?
O1 H1 0.8200 . ?
O7 C33 1.239(6) . ?
N2 C1 1.318(6) . ?
N2 N3 1.364(5) . ?
N2 C3 1.447(6) . ?
N1 C1 1.326(6) . ?
N1 C2 1.361(6) . ?
N5 C17 1.328(6) . ?
N5 N6 1.371(6) . ?
N5 C19 1.459(6) . ?
C4 C5 1.541(6) . ?
C4 C3 1.547(6) . ?
C4 C13 1.573(6) . ?
O2 C20 1.452(6) . ?
O2 H2 0.8200 . ?
O6 S 1.480(3) 4_545 ?
N4 C17 1.323(6) . ?
N4 C18 1.355(6) . ?
C17 H17 0.9300 . ?
C1 H1A 0.9300 . ?
N3 C2 1.311(6) . ?
C20 C21 1.518(7) . ?
C20 C19 1.531(7) . ?
C20 C29 1.569(7) . ?
C6 C7 1.511(7) . ?
C6 C5 1.544(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C15 C13 1.531(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N6 C18 1.292(6) . ?
C18 H18 0.9300 . ?
C23 C24 1.353(8) . ?
C23 C28 1.371(9) . ?
C23 C22 1.548(8) . ?
C7 C12 1.383(7) . ?
C7 C8 1.389(8) . ?
C29 C32 1.502(7) . ?
C29 C30 1.534(7) . ?
C29 C31 1.537(7) . ?
C8 C9 1.379(8) . ?
C8 H8 0.9300 . ?
N7 C33 1.305(7) . ?
N7 C35 1.434(8) . ?
N7 C34 1.444(8) . ?
C33 H33 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C21 C22 1.463(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 C14 1.530(7) . ?
C13 C16 1.533(7) . ?
C26 C25 1.343(8) . ?
C26 C27 1.379(8) . ?
C12 C11 1.413(8) . ?
C12 H12 0.9300 . ?
C11 C10 1.355(9) . ?
C11 H11 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C10 1.354(9) . ?
C9 H9 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 C24 1.345(8) . ?
C25 H35 0.9300 . ?
C24 H24 0.9300 . ?
C27 C28 1.427(9) . ?
C27 H27 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 H2A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O3 Cu N4 90.03(15) . . ?
O3 Cu N1 89.55(15) . . ?
N4 Cu N1 174.07(17) . . ?
O3 Cu O6 130.73(14) . . ?
N4 Cu O6 96.42(15) . . ?
N1 Cu O6 88.32(14) . . ?
O3 Cu O7 134.00(14) . . ?
N4 Cu O7 87.13(16) . . ?
N1 Cu O7 88.90(15) . . ?
O6 Cu O7 95.17(15) . . ?
O5 S O4 112.0(3) . . ?
O5 S O6 110.1(2) . 4 ?
O4 S O6 110.0(2) . 4 ?
O5 S O3 110.0(2) . . ?
O4 S O3 107.4(2) . . ?
O6 S O3 107.09(19) 4 . ?
S O3 Cu 127.51(19) . . ?
C4 O1 H1 109.5 . . ?
C33 O7 Cu 123.2(4) . . ?
C1 N2 N3 109.6(4) . . ?
C1 N2 C3 128.9(4) . . ?
N3 N2 C3 121.4(4) . . ?
C1 N1 C2 103.0(4) . . ?
C1 N1 Cu 129.0(3) . . ?
C2 N1 Cu 128.0(3) . . ?
C17 N5 N6 109.6(4) . . ?
C17 N5 C19 129.5(5) . . ?
N6 N5 C19 120.6(4) . . ?
O1 C4 C5 106.5(4) . . ?
O1 C4 C3 109.3(4) . . ?
C5 C4 C3 111.1(4) . . ?
O1 C4 C13 111.1(4) . . ?
C5 C4 C13 110.5(4) . . ?
C3 C4 C13 108.2(4) . . ?
C20 O2 H2 109.5 . . ?
S O6 Cu 135.4(2) 4_545 . ?
C17 N4 C18 103.5(4) . . ?
C17 N4 Cu 128.1(4) . . ?
C18 N4 Cu 128.1(4) . . ?
N4 C17 N5 109.4(5) . . ?
N4 C17 H17 125.3 . . ?
N5 C17 H17 125.3 . . ?
N2 C1 N1 110.5(4) . . ?
N2 C1 H1A 124.8 . . ?
N1 C1 H1A 124.8 . . ?
C2 N3 N2 103.0(4) . . ?
O2 C20 C21 103.9(4) . . ?
O2 C20 C19 106.8(4) . . ?
C21 C20 C19 110.7(5) . . ?
O2 C20 C29 110.4(4) . . ?
C21 C20 C29 116.0(4) . . ?
C19 C20 C29 108.7(4) . . ?
C7 C6 C5 110.6(4) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 N6 N5 102.8(4) . . ?
N6 C18 N4 114.6(5) . . ?
N6 C18 H18 122.7 . . ?
N4 C18 H18 122.7 . . ?
C24 C23 C28 120.5(6) . . ?
C24 C23 C22 118.2(6) . . ?
C28 C23 C22 121.3(6) . . ?
C12 C7 C8 117.8(5) . . ?
C12 C7 C6 121.7(5) . . ?
C8 C7 C6 120.4(5) . . ?
C32 C29 C30 109.0(5) . . ?
C32 C29 C31 108.2(5) . . ?
C30 C29 C31 107.5(5) . . ?
C32 C29 C20 110.5(4) . . ?
C30 C29 C20 110.9(4) . . ?
C31 C29 C20 110.6(4) . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C33 N7 C35 120.2(6) . . ?
C33 N7 C34 122.1(6) . . ?
C35 N7 C34 117.8(5) . . ?
O7 C33 N7 125.3(6) . . ?
O7 C33 H33 117.4 . . ?
N7 C33 H33 117.4 . . ?
N2 C3 C4 113.8(4) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21A 106.9 . . ?
C20 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
C20 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
N5 C19 C20 114.0(4) . . ?
N5 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N5 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C14 C13 C15 106.3(5) . . ?
C14 C13 C16 109.0(4) . . ?
C15 C13 C16 108.3(4) . . ?
C14 C13 C4 109.8(4) . . ?
C15 C13 C4 111.4(4) . . ?
C16 C13 C4 111.9(4) . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 Cl2 120.1(5) . . ?
C27 C26 Cl2 118.3(5) . . ?
C7 C12 C11 119.7(6) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H35 119.6 . . ?
C24 C25 H35 119.6 . . ?
C9 C10 C11 120.7(6) . . ?
C9 C10 Cl1 120.9(6) . . ?
C11 C10 Cl1 118.4(6) . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C27 C28 117.2(6) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 H27 121.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C28 C27 119.2(6) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C21 C22 C23 117.4(6) . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
N3 C2 N1 113.9(5) . . ?
N3 C2 H2A 123.0 . . ?
N1 C2 H2A 123.0 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O5 S O3 Cu 41.3(3) . . . . ?
O4 S O3 Cu 163.4(2) . . . . ?
O6 S O3 Cu -78.4(3) 4 . . . ?
N4 Cu O3 S 102.6(2) . . . . ?
N1 Cu O3 S -83.3(2) . . . . ?
O6 Cu O3 S 4.1(3) . . . . ?
O7 Cu O3 S -171.36(19) . . . . ?
O3 Cu O7 C33 147.2(4) . . . . ?
N4 Cu O7 C33 -125.5(4) . . . . ?
N1 Cu O7 C33 58.9(4) . . . . ?
O6 Cu O7 C33 -29.3(4) . . . . ?
O3 Cu N1 C1 162.0(4) . . . . ?
N4 Cu N1 C1 -112.0(16) . . . . ?
O6 Cu N1 C1 31.2(4) . . . . ?
O7 Cu N1 C1 -64.0(4) . . . . ?
O3 Cu N1 C2 -15.9(4) . . . . ?
N4 Cu N1 C2 70.1(17) . . . . ?
O6 Cu N1 C2 -146.6(4) . . . . ?
O7 Cu N1 C2 118.2(4) . . . . ?
O3 Cu O6 S 99.6(4) . . . 4_545 ?
N4 Cu O6 S 4.0(4) . . . 4_545 ?
N1 Cu O6 S -172.4(4) . . . 4_545 ?
O7 Cu O6 S -83.7(3) . . . 4_545 ?
O3 Cu N4 C17 -15.6(4) . . . . ?
N1 Cu N4 C17 -101.6(16) . . . . ?
O6 Cu N4 C17 115.4(4) . . . . ?
O7 Cu N4 C17 -149.7(4) . . . . ?
O3 Cu N4 C18 170.5(5) . . . . ?
N1 Cu N4 C18 84.6(17) . . . . ?
O6 Cu N4 C18 -58.4(5) . . . . ?
O7 Cu N4 C18 36.4(5) . . . . ?
C18 N4 C17 N5 0.3(5) . . . . ?
Cu N4 C17 N5 -174.8(3) . . . . ?
N6 N5 C17 N4 -1.0(6) . . . . ?
C19 N5 C17 N4 -174.5(4) . . . . ?
N3 N2 C1 N1 0.9(5) . . . . ?
C3 N2 C1 N1 -176.1(4) . . . . ?
C2 N1 C1 N2 -0.9(5) . . . . ?
Cu N1 C1 N2 -179.2(3) . . . . ?
C1 N2 N3 C2 -0.5(5) . . . . ?
C3 N2 N3 C2 176.8(4) . . . . ?
C17 N5 N6 C18 1.2(6) . . . . ?
C19 N5 N6 C18 175.4(4) . . . . ?
N5 N6 C18 N4 -1.1(7) . . . . ?
C17 N4 C18 N6 0.5(7) . . . . ?
Cu N4 C18 N6 175.6(4) . . . . ?
C5 C6 C7 C12 118.6(5) . . . . ?
C5 C6 C7 C8 -59.8(6) . . . . ?
O2 C20 C29 C32 172.1(4) . . . . ?
C21 C20 C29 C32 54.3(6) . . . . ?
C19 C20 C29 C32 -71.2(6) . . . . ?
O2 C20 C29 C30 -66.9(6) . . . . ?
C21 C20 C29 C30 175.3(5) . . . . ?
C19 C20 C29 C30 49.9(6) . . . . ?
O2 C20 C29 C31 52.3(5) . . . . ?
C21 C20 C29 C31 -65.5(6) . . . . ?
C19 C20 C29 C31 169.1(5) . . . . ?
C12 C7 C8 C9 -2.6(8) . . . . ?
C6 C7 C8 C9 175.8(5) . . . . ?
Cu O7 C33 N7 -156.0(4) . . . . ?
C35 N7 C33 O7 -2.5(9) . . . . ?
C34 N7 C33 O7 176.4(6) . . . . ?
C1 N2 C3 C4 83.1(6) . . . . ?
N3 N2 C3 C4 -93.5(5) . . . . ?
O1 C4 C3 N2 -65.7(5) . . . . ?
C5 C4 C3 N2 51.5(5) . . . . ?
C13 C4 C3 N2 173.1(4) . . . . ?
O2 C20 C21 C22 -52.1(7) . . . . ?
C19 C20 C21 C22 -166.5(6) . . . . ?
C29 C20 C21 C22 69.1(7) . . . . ?
C17 N5 C19 C20 71.7(7) . . . . ?
N6 N5 C19 C20 -101.2(6) . . . . ?
O2 C20 C19 N5 -72.4(6) . . . . ?
C21 C20 C19 N5 40.1(6) . . . . ?
C29 C20 C19 N5 168.5(4) . . . . ?
O1 C4 C13 C14 47.5(5) . . . . ?
C5 C4 C13 C14 -70.6(5) . . . . ?
C3 C4 C13 C14 167.5(4) . . . . ?
O1 C4 C13 C15 -70.0(5) . . . . ?
C5 C4 C13 C15 172.0(4) . . . . ?
C3 C4 C13 C15 50.0(6) . . . . ?
O1 C4 C13 C16 168.7(4) . . . . ?
C5 C4 C13 C16 50.6(6) . . . . ?
C3 C4 C13 C16 -71.3(5) . . . . ?
C8 C7 C12 C11 1.8(8) . . . . ?
C6 C7 C12 C11 -176.6(5) . . . . ?
C7 C12 C11 C10 1.0(9) . . . . ?
O1 C4 C5 C6 32.2(6) . . . . ?
C3 C4 C5 C6 -86.7(5) . . . . ?
C13 C4 C5 C6 153.1(4) . . . . ?
C7 C6 C5 C4 177.8(4) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C27 C26 C25 C24 -1.8(10) . . . . ?
Cl2 C26 C25 C24 -179.4(5) . . . . ?
C8 C9 C10 C11 2.5(9) . . . . ?
C8 C9 C10 Cl1 -176.4(5) . . . . ?
C12 C11 C10 C9 -3.2(9) . . . . ?
C12 C11 C10 Cl1 175.7(4) . . . . ?
C26 C25 C24 C23 2.8(11) . . . . ?
C28 C23 C24 C25 -2.2(10) . . . . ?
C22 C23 C24 C25 176.4(6) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
Cl2 C26 C27 C28 177.9(5) . . . . ?
C24 C23 C28 C27 0.7(10) . . . . ?
C22 C23 C28 C27 -177.9(6) . . . . ?
C26 C27 C28 C23 0.3(9) . . . . ?
C20 C21 C22 C23 161.7(6) . . . . ?
C24 C23 C22 C21 141.5(7) . . . . ?
C28 C23 C22 C21 -40.0(10) . . . . ?
N2 N3 C2 N1 -0.1(5) . . . . ?
C1 N1 C2 N3 0.6(6) . . . . ?
Cu N1 C2 N3 178.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.82 2.04 2.809(5) 156.5 4
O1 H1 O4 0.82 1.97 2.773(5) 167.5 1_545

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.16
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.208
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1421333'
_audit_update_record             
;
2015-08-29 deposited with the CCDC.
2015-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 Cl6 Cu N12 O12'
_chemical_formula_weight         1493.70

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'
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'
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'

_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                   9.713(2)
_cell_length_b                   13.623(3)
_cell_length_c                   15.213(3)
_cell_angle_alpha                65.309(2)
_cell_angle_beta                 84.320(2)
_cell_angle_gamma                79.878(2)
_cell_volume                     1799.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    988
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             783
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   
;
Agilent (2011). CrysAlis PRO. Agilent Technologies, Yarnton,
Oxfordshire, England.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11057
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6049
_reflns_number_gt                4810
_reflns_threshold_expression     >2sigma(I)

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

_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 > 2sigma(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)+(0.0821P)²+2.9940P] 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         6049
_refine_ls_number_parameters     441
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Cu1 Cu 0.5000 0.5000 0.5000 0.01482(18) Uani 1 2 d S . .
Cl1 Cl 0.44805(11) 0.21926(9) 0.05209(8) 0.0336(3) Uani 1 1 d . . .
Cl2 Cl 0.24115(15) 0.00613(11) 0.99705(8) 0.0458(3) Uani 1 1 d . . .
C23 C 0.2613(4) 0.0549(4) 0.6824(3) 0.0300(10) Uani 1 1 d . . .
O1 O 0.9659(3) 0.5217(2) 0.26183(18) 0.0205(6) Uani 1 1 d . . .
H1 H 1.0033 0.5529 0.2868 0.031 Uiso 1 1 calc R . .
O2 O 0.1750(3) 0.3312(2) 0.3582(2) 0.0281(7) Uani 1 1 d D . .
N1 N 0.5625(3) 0.5985(2) 0.3690(2) 0.0155(6) Uani 1 1 d . . .
N2 N 0.7007(3) 0.6709(2) 0.2480(2) 0.0142(6) Uani 1 1 d . . .
N3 N 0.5721(3) 0.6988(3) 0.2093(2) 0.0207(7) Uani 1 1 d . . .
N4 N 0.5178(3) 0.3755(3) 0.4586(2) 0.0201(7) Uani 1 1 d . . .
N5 N 0.5583(3) 0.2026(3) 0.4719(3) 0.0266(8) Uani 1 1 d . . .
N6 N 0.4588(3) 0.2650(3) 0.4051(2) 0.0182(7) Uani 1 1 d . . .
C17 C 0.4373(4) 0.3668(3) 0.3981(3) 0.0191(8) Uani 1 1 d . . .
H17 H 0.3748 0.4235 0.3568 0.023 Uiso 1 1 calc R . .
C2 C 0.4906(4) 0.6537(3) 0.2850(3) 0.0215(8) Uani 1 1 d . . .
H2A H 0.3943 0.6589 0.2819 0.026 Uiso 1 1 calc R . .
C1 C 0.6935(4) 0.6115(3) 0.3429(2) 0.0145(7) Uani 1 1 d . . .
H1A H 0.7688 0.5837 0.3841 0.017 Uiso 1 1 calc R . .
C18 C 0.5906(4) 0.2721(3) 0.5024(3) 0.0280(9) Uani 1 1 d . . .
H18 H 0.6566 0.2533 0.5493 0.034 Uiso 1 1 calc R . .
C26 C 0.2481(4) 0.0285(3) 0.8751(3) 0.0249(9) Uani 1 1 d . . .
C19 C 0.3794(4) 0.2125(3) 0.3636(3) 0.0214(8) Uani 1 1 d . . .
H19A H 0.4218 0.1370 0.3816 0.026 Uiso 1 1 calc R . .
H19B H 0.3833 0.2495 0.2935 0.026 Uiso 1 1 calc R . .
C21 C 0.2106(4) 0.1815(4) 0.5107(3) 0.0309(10) Uani 1 1 d . . .
H21A H 0.2529 0.2317 0.5260 0.037 Uiso 1 1 calc R . .
H21B H 0.1115 0.1921 0.5267 0.037 Uiso 1 1 calc R . .
C29 C 0.1470(4) 0.1558(3) 0.3563(3) 0.0244(9) Uani 1 1 d . . .
C27 C 0.3712(4) 0.0485(3) 0.8233(3) 0.0264(9) Uani 1 1 d . . .
H27 H 0.4494 0.0522 0.8519 0.032 Uiso 1 1 calc R . .
C25 C 0.1291(4) 0.0272(3) 0.8334(3) 0.0262(9) Uani 1 1 d . . .
H25 H 0.0455 0.0167 0.8692 0.031 Uiso 1 1 calc R . .
C30 C 0.1306(5) 0.2224(4) 0.2470(3) 0.0359(11) Uani 1 1 d . . .
H30A H 0.2209 0.2353 0.2165 0.054 Uiso 1 1 calc R . .
H30B H 0.0724 0.2910 0.2356 0.054 Uiso 1 1 calc R . .
H30C H 0.0882 0.1825 0.2205 0.054 Uiso 1 1 calc R . .
C32 C 0.0000(4) 0.1474(3) 0.4020(3) 0.0251(9) Uani 1 1 d . . .
H32A H -0.0527 0.1190 0.3701 0.038 Uiso 1 1 calc R . .
H32B H -0.0458 0.2186 0.3952 0.038 Uiso 1 1 calc R . .
H32C H 0.0060 0.0994 0.4694 0.038 Uiso 1 1 calc R . .
C22 C 0.2703(5) 0.0676(4) 0.5774(3) 0.0354(11) Uani 1 1 d . . .
H22A H 0.3673 0.0517 0.5588 0.042 Uiso 1 1 calc R . .
H22B H 0.2190 0.0156 0.5716 0.042 Uiso 1 1 calc R . .
C28 C 0.3769(4) 0.0634(4) 0.7266(3) 0.0314(10) Uani 1 1 d . . .
H28 H 0.4592 0.0793 0.6903 0.038 Uiso 1 1 calc R . .
C24 C 0.1361(4) 0.0418(4) 0.7371(3) 0.0346(11) Uani 1 1 d . . .
H24 H 0.0555 0.0429 0.7083 0.041 Uiso 1 1 calc R . .
C31 C 0.2214(4) 0.0416(4) 0.3731(3) 0.0315(10) Uani 1 1 d . . .
H31A H 0.2450 0.0024 0.4399 0.047 Uiso 1 1 calc R . .
H31B H 0.3053 0.0469 0.3333 0.047 Uiso 1 1 calc R . .
H31C H 0.1609 0.0036 0.3566 0.047 Uiso 1 1 calc R . .
C20 C 0.2260(4) 0.2167(3) 0.3999(3) 0.0219(8) Uani 1 1 d . . .
C13 C 1.0319(4) 0.6423(3) 0.0948(3) 0.0194(8) Uani 1 1 d . . .
C8 C 0.7221(4) 0.2895(3) 0.1886(3) 0.0191(8) Uani 1 1 d . . .
H8 H 0.8069 0.2563 0.2188 0.023 Uiso 1 1 calc R . .
C12 C 0.5359(4) 0.4399(3) 0.1390(3) 0.0251(9) Uani 1 1 d . . .
H12 H 0.4947 0.5084 0.1353 0.030 Uiso 1 1 calc R . .
C10 C 0.5307(4) 0.2845(3) 0.1049(3) 0.0199(8) Uani 1 1 d . . .
C6 C 0.7405(4) 0.4535(3) 0.2218(3) 0.0232(9) Uani 1 1 d . . .
H6A H 0.8072 0.4019 0.2690 0.028 Uiso 1 1 calc R . .
H6B H 0.6737 0.4902 0.2541 0.028 Uiso 1 1 calc R . .
C7 C 0.6648(4) 0.3928(3) 0.1833(3) 0.0182(8) Uani 1 1 d . . .
C9 C 0.6558(4) 0.2347(3) 0.1499(3) 0.0206(8) Uani 1 1 d . . .
H9 H 0.6953 0.1655 0.1543 0.025 Uiso 1 1 calc R . .
C5 C 0.8185(4) 0.5389(3) 0.1397(3) 0.0172(8) Uani 1 1 d . . .
H5A H 0.8772 0.5022 0.1037 0.021 Uiso 1 1 calc R . .
H5B H 0.7496 0.5929 0.0957 0.021 Uiso 1 1 calc R . .
C4 C 0.9106(4) 0.5993(3) 0.1712(3) 0.0168(8) Uani 1 1 d . . .
C11 C 0.4685(4) 0.3854(3) 0.1001(3) 0.0222(8) Uani 1 1 d . . .
H11 H 0.3824 0.4169 0.0713 0.027 Uiso 1 1 calc R . .
C3 C 0.8251(4) 0.6980(3) 0.1858(3) 0.0165(8) Uani 1 1 d . . .
H3A H 0.8842 0.7270 0.2141 0.020 Uiso 1 1 calc R . .
H3B H 0.7969 0.7546 0.1232 0.020 Uiso 1 1 calc R . .
C14 C 1.1117(4) 0.7136(4) 0.1211(3) 0.0297(10) Uani 1 1 d . . .
H14A H 1.1985 0.7222 0.0845 0.045 Uiso 1 1 calc R . .
H14B H 1.1303 0.6791 0.1890 0.045 Uiso 1 1 calc R . .
H14C H 1.0563 0.7839 0.1062 0.045 Uiso 1 1 calc R . .
C16 C 1.1388(4) 0.5445(3) 0.0939(3) 0.0239(9) Uani 1 1 d . . .
H16A H 1.0935 0.4989 0.0756 0.036 Uiso 1 1 calc R . .
H16B H 1.1758 0.5029 0.1573 0.036 Uiso 1 1 calc R . .
H16C H 1.2136 0.5708 0.0483 0.036 Uiso 1 1 calc R . .
C15 C 0.9750(4) 0.7083(3) -0.0071(3) 0.0227(8) Uani 1 1 d . . .
H15A H 0.9101 0.7705 -0.0079 0.034 Uiso 1 1 calc R . .
H15B H 0.9283 0.6632 -0.0251 0.034 Uiso 1 1 calc R . .
H15C H 1.0511 0.7325 -0.0522 0.034 Uiso 1 1 calc R . .
Cl3 Cl 0.12951(9) 0.63542(8) 0.42796(6) 0.0194(2) Uani 1 1 d . . .
O3 O 0.2505(3) 0.5525(2) 0.4337(2) 0.0268(6) Uani 1 1 d . . .
O4 O 0.1623(3) 0.7400(3) 0.3617(2) 0.0366(8) Uani 1 1 d . . .
O6 O 0.0120(3) 0.6110(3) 0.3938(2) 0.0306(7) Uani 1 1 d . . .
O5 O 0.0995(3) 0.6325(3) 0.5229(2) 0.0307(7) Uani 1 1 d . . .
H2 H 0.100(4) 0.346(6) 0.383(5) 0.09(2) Uiso 1 1 d 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
Cu1 N1 1.989(3) . ?
Cu1 N1 1.989(3) 2_666 ?
Cu1 N4 2.017(3) . ?
Cu1 N4 2.017(3) 2_666 ?
Cl1 C10 1.747(4) . ?
Cl2 C26 1.747(4) . ?
C23 C24 1.398(6) . ?
C23 C28 1.409(6) . ?
C23 C22 1.529(6) . ?
O1 C4 1.427(4) . ?
O1 H1 0.8200 . ?
O2 C20 1.431(5) . ?
O2 H2 0.82(2) . ?
N1 C1 1.314(4) . ?
N1 C2 1.369(5) . ?
N2 C1 1.330(5) . ?
N2 N3 1.358(4) . ?
N2 C3 1.460(4) . ?
N3 C2 1.315(5) . ?
N4 C17 1.319(5) . ?
N4 C18 1.374(5) . ?
N5 C18 1.307(5) . ?
N5 N6 1.368(5) . ?
N6 C17 1.326(5) . ?
N6 C19 1.474(4) . ?
C17 H17 0.9300 . ?
C2 H2A 0.9300 . ?
C1 H1A 0.9300 . ?
C18 H18 0.9300 . ?
C26 C27 1.369(6) . ?
C26 C25 1.378(6) . ?
C19 C20 1.537(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.503(7) . ?
C21 C20 1.547(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 C31 1.522(6) . ?
C29 C32 1.527(5) . ?
C29 C30 1.534(6) . ?
C29 C20 1.582(5) . ?
C27 C28 1.396(6) . ?
C27 H27 0.9300 . ?
C25 C24 1.391(6) . ?
C25 H25 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 H28 0.9300 . ?
C24 H24 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 C15 1.532(5) . ?
C13 C14 1.535(5) . ?
C13 C16 1.542(5) . ?
C13 C4 1.576(5) . ?
C8 C9 1.390(5) . ?
C8 C7 1.391(5) . ?
C8 H8 0.9300 . ?
C12 C11 1.394(6) . ?
C12 C7 1.399(6) . ?
C12 H12 0.9300 . ?
C10 C9 1.376(5) . ?
C10 C11 1.376(5) . ?
C6 C7 1.507(5) . ?
C6 C5 1.547(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9 0.9300 . ?
C5 C4 1.542(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.539(5) . ?
C11 H11 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Cl3 O5 1.430(3) . ?
Cl3 O4 1.430(3) . ?
Cl3 O6 1.442(3) . ?
Cl3 O3 1.461(3) . ?

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
N1 Cu1 N1 180.000(2) . 2_666 ?
N1 Cu1 N4 91.00(12) . . ?
N1 Cu1 N4 89.00(12) 2_666 . ?
N1 Cu1 N4 89.00(12) . 2_666 ?
N1 Cu1 N4 91.00(12) 2_666 2_666 ?
N4 Cu1 N4 180.00(15) . 2_666 ?
C24 C23 C28 116.7(4) . . ?
C24 C23 C22 121.8(4) . . ?
C28 C23 C22 121.3(4) . . ?
C4 O1 H1 109.5 . . ?
C20 O2 H2 112(5) . . ?
C1 N1 C2 104.7(3) . . ?
C1 N1 Cu1 124.3(2) . . ?
C2 N1 Cu1 130.4(2) . . ?
C1 N2 N3 110.9(3) . . ?
C1 N2 C3 128.3(3) . . ?
N3 N2 C3 120.5(3) . . ?
C2 N3 N2 102.8(3) . . ?
C17 N4 C18 103.6(3) . . ?
C17 N4 Cu1 126.7(3) . . ?
C18 N4 Cu1 128.0(3) . . ?
C18 N5 N6 102.8(3) . . ?
C17 N6 N5 110.2(3) . . ?
C17 N6 C19 129.3(3) . . ?
N5 N6 C19 119.8(3) . . ?
N4 C17 N6 109.7(3) . . ?
N4 C17 H17 125.1 . . ?
N6 C17 H17 125.1 . . ?
N3 C2 N1 112.9(3) . . ?
N3 C2 H2A 123.6 . . ?
N1 C2 H2A 123.6 . . ?
N1 C1 N2 108.8(3) . . ?
N1 C1 H1A 125.6 . . ?
N2 C1 H1A 125.6 . . ?
N5 C18 N4 113.6(4) . . ?
N5 C18 H18 123.2 . . ?
N4 C18 H18 123.2 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 Cl2 118.9(3) . . ?
C25 C26 Cl2 119.1(3) . . ?
N6 C19 C20 110.9(3) . . ?
N6 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21A 107.4 . . ?
C20 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
C20 C21 H21B 107.4 . . ?
H21A C21 H21B 107.0 . . ?
C31 C29 C32 108.9(3) . . ?
C31 C29 C30 108.5(4) . . ?
C32 C29 C30 107.1(3) . . ?
C31 C29 C20 113.1(3) . . ?
C32 C29 C20 108.9(3) . . ?
C30 C29 C20 110.1(3) . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C22 C23 110.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C27 C28 C23 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C20 C19 102.5(3) . . ?
O2 C20 C21 105.5(3) . . ?
C19 C20 C21 112.8(3) . . ?
O2 C20 C29 109.7(3) . . ?
C19 C20 C29 108.9(3) . . ?
C21 C20 C29 116.4(3) . . ?
C15 C13 C14 109.0(3) . . ?
C15 C13 C16 108.7(3) . . ?
C14 C13 C16 106.8(3) . . ?
C15 C13 C4 111.2(3) . . ?
C14 C13 C4 111.4(3) . . ?
C16 C13 C4 109.5(3) . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C9 C10 C11 121.4(4) . . ?
C9 C10 Cl1 119.8(3) . . ?
C11 C10 Cl1 118.8(3) . . ?
C7 C6 C5 111.5(3) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 C6 121.2(4) . . ?
C12 C7 C6 120.9(3) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
O1 C4 C3 108.7(3) . . ?
O1 C4 C5 105.6(3) . . ?
C3 C4 C5 112.0(3) . . ?
O1 C4 C13 110.9(3) . . ?
C3 C4 C13 107.6(3) . . ?
C5 C4 C13 112.0(3) . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C3 C4 113.0(3) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 Cl3 O4 110.95(19) . . ?
O5 Cl3 O6 110.41(17) . . ?
O4 Cl3 O6 109.55(18) . . ?
O5 Cl3 O3 107.82(17) . . ?
O4 Cl3 O3 108.94(18) . . ?
O6 Cl3 O3 109.11(17) . . ?

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
N1 Cu1 N1 C1 99(100) 2_666 . . . ?
N4 Cu1 N1 C1 -90.8(3) . . . . ?
N4 Cu1 N1 C1 89.2(3) 2_666 . . . ?
N1 Cu1 N1 C2 -91(100) 2_666 . . . ?
N4 Cu1 N1 C2 79.1(3) . . . . ?
N4 Cu1 N1 C2 -100.9(3) 2_666 . . . ?
C1 N2 N3 C2 0.2(4) . . . . ?
C3 N2 N3 C2 175.0(3) . . . . ?
N1 Cu1 N4 C17 -70.2(3) . . . . ?
N1 Cu1 N4 C17 109.8(3) 2_666 . . . ?
N4 Cu1 N4 C17 115(100) 2_666 . . . ?
N1 Cu1 N4 C18 127.0(3) . . . . ?
N1 Cu1 N4 C18 -53.0(3) 2_666 . . . ?
N4 Cu1 N4 C18 -48(100) 2_666 . . . ?
C18 N5 N6 C17 0.5(4) . . . . ?
C18 N5 N6 C19 -171.0(3) . . . . ?
C18 N4 C17 N6 0.4(4) . . . . ?
Cu1 N4 C17 N6 -165.7(2) . . . . ?
N5 N6 C17 N4 -0.6(4) . . . . ?
C19 N6 C17 N4 169.8(3) . . . . ?
N2 N3 C2 N1 -0.4(4) . . . . ?
C1 N1 C2 N3 0.5(4) . . . . ?
Cu1 N1 C2 N3 -170.9(2) . . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
Cu1 N1 C1 N2 171.7(2) . . . . ?
N3 N2 C1 N1 0.1(4) . . . . ?
C3 N2 C1 N1 -174.1(3) . . . . ?
N6 N5 C18 N4 -0.3(5) . . . . ?
C17 N4 C18 N5 -0.1(5) . . . . ?
Cu1 N4 C18 N5 165.8(3) . . . . ?
C17 N6 C19 C20 -59.4(5) . . . . ?
N5 N6 C19 C20 110.3(4) . . . . ?
C25 C26 C27 C28 -2.7(6) . . . . ?
Cl2 C26 C27 C28 178.3(3) . . . . ?
C27 C26 C25 C24 2.9(6) . . . . ?
Cl2 C26 C25 C24 -178.1(3) . . . . ?
C20 C21 C22 C23 172.3(3) . . . . ?
C24 C23 C22 C21 77.8(5) . . . . ?
C28 C23 C22 C21 -97.9(5) . . . . ?
C26 C27 C28 C23 -2.0(6) . . . . ?
C24 C23 C28 C27 6.2(7) . . . . ?
C22 C23 C28 C27 -177.9(4) . . . . ?
C26 C25 C24 C23 1.7(7) . . . . ?
C28 C23 C24 C25 -6.0(7) . . . . ?
C22 C23 C24 C25 178.1(4) . . . . ?
N6 C19 C20 O2 65.8(4) . . . . ?
N6 C19 C20 C21 -47.1(4) . . . . ?
N6 C19 C20 C29 -178.0(3) . . . . ?
C22 C21 C20 O2 -173.0(3) . . . . ?
C22 C21 C20 C19 -61.9(5) . . . . ?
C22 C21 C20 C29 65.1(5) . . . . ?
C31 C29 C20 O2 163.2(3) . . . . ?
C32 C29 C20 O2 -75.6(4) . . . . ?
C30 C29 C20 O2 41.7(4) . . . . ?
C31 C29 C20 C19 51.8(4) . . . . ?
C32 C29 C20 C19 173.0(3) . . . . ?
C30 C29 C20 C19 -69.8(4) . . . . ?
C31 C29 C20 C21 -77.1(4) . . . . ?
C32 C29 C20 C21 44.1(5) . . . . ?
C30 C29 C20 C21 161.3(4) . . . . ?
C9 C8 C7 C12 1.1(5) . . . . ?
C9 C8 C7 C6 -177.3(3) . . . . ?
C11 C12 C7 C8 -0.9(5) . . . . ?
C11 C12 C7 C6 177.5(3) . . . . ?
C5 C6 C7 C8 99.0(4) . . . . ?
C5 C6 C7 C12 -79.3(4) . . . . ?
C11 C10 C9 C8 -1.9(6) . . . . ?
Cl1 C10 C9 C8 177.9(3) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C7 C6 C5 C4 -174.8(3) . . . . ?
C6 C5 C4 O1 34.0(4) . . . . ?
C6 C5 C4 C3 -84.1(4) . . . . ?
C6 C5 C4 C13 154.9(3) . . . . ?
C15 C13 C4 O1 169.2(3) . . . . ?
C14 C13 C4 O1 -68.9(4) . . . . ?
C16 C13 C4 O1 49.0(4) . . . . ?
C15 C13 C4 C3 -72.0(4) . . . . ?
C14 C13 C4 C3 49.8(4) . . . . ?
C16 C13 C4 C3 167.8(3) . . . . ?
C15 C13 C4 C5 51.5(4) . . . . ?
C14 C13 C4 C5 173.3(3) . . . . ?
C16 C13 C4 C5 -68.7(4) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
Cl1 C10 C11 C12 -177.7(3) . . . . ?
C7 C12 C11 C10 -0.6(6) . . . . ?
C1 N2 C3 C4 70.7(4) . . . . ?
N3 N2 C3 C4 -103.1(4) . . . . ?
O1 C4 C3 N2 -65.5(4) . . . . ?
C5 C4 C3 N2 50.8(4) . . . . ?
C13 C4 C3 N2 174.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5 0.82(2) 2.34(2) 3.155(4) 171(7) 2_566
O1 H1 O6 0.82 2.10 2.850(4) 151.8 1_655

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.098
