# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1021393'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H34 Cl Cu N3 O4'
_chemical_formula_sum            'C37 H34 Cl Cu N3 O4'
_chemical_formula_weight         683.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.6469(7)
_cell_length_b                   34.562(3)
_cell_length_c                   11.4333(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.165(5)
_cell_angle_gamma                90
_cell_volume                     3227.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11264
_cell_measurement_theta_min      1.178
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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 SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23346
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.178
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             11264
_reflns_number_gt                7713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.954

_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. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2012 and PLATON (Spek, 2009)'


_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0538P)²+23.7276P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     838
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2528
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.097
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.416(3) 0.9593(6) 0.7571(18) 0.053(5) Uani 1 1 d . U . . .
H1 H 0.4489 0.9345 0.7449 0.064 Uiso 1 1 calc R U . . .
C2 C 0.247(2) 0.9700(7) 0.709(2) 0.057(5) Uani 1 1 d . U . . .
H2 H 0.1696 0.9523 0.6637 0.068 Uiso 1 1 calc R U . . .
C3 C 0.203(3) 1.0057(7) 0.7283(19) 0.053(5) Uani 1 1 d . U . . .
H3 H 0.0932 1.0129 0.6970 0.063 Uiso 1 1 calc R U . . .
C4 C 0.315(2) 1.0312(6) 0.7931(13) 0.036(4) Uani 1 1 d . U . . .
H4 H 0.2840 1.0563 0.8049 0.043 Uiso 1 1 calc R U . . .
C5 C 0.481(2) 1.0200(5) 0.8436(17) 0.040(4) Uani 1 1 d . U . . .
C6 C 0.616(2) 1.0453(5) 0.9132(17) 0.035(4) Uani 1 1 d . U . . .
C7 C 0.606(2) 1.0826(5) 0.9556(15) 0.034(4) Uani 1 1 d . U . . .
H7 H 0.5039 1.0945 0.9356 0.041 Uiso 1 1 calc R U . . .
C8 C 0.745(2) 1.1027(5) 1.0274(15) 0.035(4) Uani 1 1 d . U . . .
C9 C 0.7430(18) 1.1430(5) 1.0736(14) 0.032(3) Uani 1 1 d . U . . .
C10 C 0.606(2) 1.1655(6) 1.017(2) 0.048(4) Uani 1 1 d . U . . .
H10 H 0.5207 1.1560 0.9504 0.057 Uiso 1 1 calc R U . . .
C11 C 0.600(3) 1.2030(6) 1.064(2) 0.053(5) Uani 1 1 d . U . . .
H11 H 0.5068 1.2180 1.0283 0.064 Uiso 1 1 calc R U . . .
C12 C 0.721(3) 1.2177(6) 1.155(2) 0.058(5) Uani 1 1 d . U . . .
C13 C 0.711(3) 1.2594(7) 1.204(3) 0.087(8) Uani 1 1 d . U . . .
H13A H 0.6705 1.2768 1.1352 0.130 Uiso 1 1 calc R U . . .
H13B H 0.8178 1.2675 1.2552 0.130 Uiso 1 1 calc R U . . .
H13C H 0.6380 1.2595 1.2518 0.130 Uiso 1 1 calc R U . . .
C14 C 0.862(3) 1.1949(6) 1.211(2) 0.050(5) Uani 1 1 d . U . . .
H14 H 0.9493 1.2047 1.2754 0.060 Uiso 1 1 calc R U . . .
C15 C 0.868(2) 1.1574(5) 1.1667(18) 0.044(4) Uani 1 1 d . U . . .
H15 H 0.9601 1.1422 1.2026 0.053 Uiso 1 1 calc R U . . .
C16 C 0.895(2) 1.0828(5) 1.0540(19) 0.046(5) Uani 1 1 d . U . . .
H16 H 0.9917 1.0947 1.1006 0.055 Uiso 1 1 calc R U . . .
C17 C 0.898(2) 1.0450(5) 1.0105(14) 0.034(3) Uani 1 1 d . U . . .
C18 C 1.054(2) 1.0215(5) 1.0338(16) 0.036(4) Uani 1 1 d . U . . .
C19 C 1.208(2) 1.0326(6) 1.1004(18) 0.044(4) Uani 1 1 d . U . . .
H19 H 1.2270 1.0559 1.1434 0.053 Uiso 1 1 calc R U . . .
C20 C 1.336(3) 1.0080(6) 1.102(2) 0.065(6) Uani 1 1 d . U . . .
H20 H 1.4436 1.0162 1.1403 0.078 Uiso 1 1 calc R U . . .
C21 C 1.309(2) 0.9731(7) 1.051(2) 0.059(5) Uani 1 1 d . U . . .
H21 H 1.3942 0.9560 1.0571 0.071 Uiso 1 1 calc R U . . .
C22 C 1.147(3) 0.9632(6) 0.988(2) 0.051(5) Uani 1 1 d . U . . .
H22 H 1.1257 0.9390 0.9504 0.061 Uiso 1 1 calc R U . . .
C23 C 0.725(2) 0.9060(6) 0.9749(19) 0.050(4) Uani 1 1 d . U . . .
C24 C 0.704(3) 0.8592(6) 0.962(2) 0.066(5) Uani 1 1 d . U . . .
H24 H 0.7897 0.8486 0.9332 0.080 Uiso 1 1 calc R U . . .
C25 C 0.540(3) 0.8551(6) 0.860(2) 0.056(5) Uani 1 1 d . U . . .
C26 C 0.539(3) 0.8454(6) 0.744(2) 0.061(5) Uani 1 1 d . U . . .
H26 H 0.6362 0.8394 0.7297 0.073 Uiso 1 1 calc R U . . .
C27 C 0.394(3) 0.8446(7) 0.649(2) 0.064(5) Uani 1 1 d . U . . .
H27 H 0.3925 0.8374 0.5706 0.077 Uiso 1 1 calc R U . . .
C28 C 0.250(3) 0.8543(6) 0.669(2) 0.058(5) Uani 1 1 d . U . . .
C29 C 0.092(3) 0.8558(7) 0.566(2) 0.066(6) Uani 1 1 d . U . . .
H29 H 0.0870 0.8495 0.4856 0.080 Uiso 1 1 calc R U . . .
C30 C -0.047(3) 0.8666(7) 0.590(2) 0.063(5) Uani 1 1 d . U . . .
C31 C -0.046(3) 0.8739(7) 0.706(2) 0.063(5) Uani 1 1 d . U . . .
H31 H -0.1424 0.8808 0.7195 0.075 Uiso 1 1 calc R U . . .
C32 C 0.096(3) 0.8714(7) 0.805(2) 0.065(5) Uani 1 1 d . U . . .
H32 H 0.0942 0.8760 0.8846 0.078 Uiso 1 1 calc R U . . .
C33 C 0.246(3) 0.8619(6) 0.787(2) 0.058(5) Uani 1 1 d . U . . .
C34 C 0.398(3) 0.8625(6) 0.883(2) 0.062(5) Uani 1 1 d . U . . .
H34 H 0.4014 0.8680 0.9635 0.075 Uiso 1 1 calc R U . . .
C35 C 0.712(3) 0.8397(9) 1.080(3) 0.096(9) Uani 1 1 d . U . . .
H35A H 0.6360 0.8518 1.1142 0.143 Uiso 1 1 calc R U . . .
H35B H 0.8209 0.8420 1.1383 0.143 Uiso 1 1 calc R U . . .
H35C H 0.6846 0.8129 1.0648 0.143 Uiso 1 1 calc R U . . .
C36 C -0.200(4) 0.8632(10) 0.379(2) 0.096(10) Uani 1 1 d . U . . .
H36A H -0.1342 0.8819 0.3547 0.143 Uiso 1 1 calc R U . . .
H36B H -0.3115 0.8651 0.3250 0.143 Uiso 1 1 calc R U . . .
H36C H -0.1594 0.8376 0.3732 0.143 Uiso 1 1 calc R U . . .
C37 C 1.133(2) 0.6492(5) 0.5281(17) 0.041(4) Uani 1 1 d . U . . .
H37 H 1.1097 0.6733 0.4906 0.050 Uiso 1 1 calc R U . . .
C38 C 1.293(2) 0.6390(7) 0.5896(14) 0.044(4) Uani 1 1 d . U . . .
H38 H 1.3774 0.6556 0.5884 0.053 Uiso 1 1 calc R U . . .
C39 C 1.330(2) 0.6045(6) 0.6530(17) 0.047(5) Uani 1 1 d . U . . .
H39 H 1.4375 0.5987 0.7006 0.057 Uiso 1 1 calc R U . . .
C40 C 1.204(2) 0.5783(6) 0.6445(18) 0.046(4) Uani 1 1 d . U . . .
H40 H 1.2248 0.5541 0.6821 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0424(19) 0.5905(5) 0.5754(15) 0.030(3) Uani 1 1 d . U . . .
C42 C 0.8946(19) 0.5661(5) 0.5594(17) 0.037(4) Uani 1 1 d . U . . .
C43 C 0.893(2) 0.5292(5) 0.6017(16) 0.035(4) Uani 1 1 d . U . . .
H43 H 0.9899 0.5174 0.6487 0.042 Uiso 1 1 calc R U . . .
C44 C 0.747(2) 0.5098(5) 0.574(2) 0.043(4) Uani 1 1 d . U . . .
C45 C 0.741(2) 0.4693(6) 0.6161(17) 0.041(4) Uani 1 1 d . U . . .
C46 C 0.866(2) 0.4525(6) 0.7114(19) 0.052(5) Uani 1 1 d . U . . .
H46 H 0.9590 0.4672 0.7496 0.062 Uiso 1 1 calc R U . . .
C47 C 0.861(3) 0.4159(6) 0.752(2) 0.056(5) Uani 1 1 d . U . . .
H47 H 0.9480 0.4064 0.8182 0.067 Uiso 1 1 calc R U . . .
C48 C 0.729(3) 0.3928(6) 0.697(2) 0.051(4) Uani 1 1 d . U . . .
C49 C 0.723(3) 0.3519(7) 0.741(2) 0.076(8) Uani 1 1 d . U . . .
H49A H 0.8137 0.3375 0.7322 0.115 Uiso 1 1 calc R U . . .
H49B H 0.6223 0.3400 0.6920 0.115 Uiso 1 1 calc R U . . .
H49C H 0.7295 0.3522 0.8262 0.115 Uiso 1 1 calc R U . . .
C50 C 0.600(2) 0.4073(6) 0.5975(19) 0.052(5) Uani 1 1 d . U . . .
H50 H 0.5117 0.3914 0.5577 0.062 Uiso 1 1 calc R U . . .
C51 C 0.602(2) 0.4449(6) 0.5578(17) 0.044(4) Uani 1 1 d . U . . .
H51 H 0.5137 0.4544 0.4935 0.053 Uiso 1 1 calc R U . . .
C52 C 0.602(2) 0.5290(5) 0.5034(17) 0.035(4) Uani 1 1 d . U . . .
H52 H 0.5008 0.5168 0.4840 0.042 Uiso 1 1 calc R U . . .
C53 C 0.613(2) 0.5662(5) 0.4636(16) 0.036(4) Uani 1 1 d . U . . .
C54 C 0.4729(19) 0.5905(5) 0.3878(15) 0.031(3) Uani 1 1 d . U . . .
C55 C 0.315(2) 0.5787(5) 0.3465(19) 0.045(5) Uani 1 1 d . U . . .
H55 H 0.2859 0.5543 0.3662 0.055 Uiso 1 1 calc R U . . .
C56 C 0.194(2) 0.6048(5) 0.2717(19) 0.045(5) Uani 1 1 d . U . . .
H56 H 0.0854 0.5973 0.2364 0.054 Uiso 1 1 calc R U . . .
C57 C 0.2460(18) 0.6414(6) 0.2542(14) 0.036(4) Uani 1 1 d . U . . .
H57 H 0.1706 0.6595 0.2086 0.043 Uiso 1 1 calc R U . . .
C58 C 0.404(2) 0.6510(5) 0.3028(17) 0.042(4) Uani 1 1 d . U . . .
H58 H 0.4336 0.6763 0.2922 0.050 Uiso 1 1 calc R U . . .
C59 C 0.713(3) 0.7005(6) 0.541(2) 0.059(5) Uani 1 1 d . U . . .
C60 C 0.646(3) 0.7434(6) 0.537(2) 0.063(5) Uani 1 1 d . U . . .
H60 H 0.6073 0.7462 0.6084 0.076 Uiso 1 1 calc R U . . .
C61 C 0.500(3) 0.7497(6) 0.423(2) 0.051(4) Uani 1 1 d . U . . .
C62 C 0.514(3) 0.7577(7) 0.308(2) 0.058(5) Uani 1 1 d . U . . .
H62 H 0.6181 0.7626 0.3045 0.069 Uiso 1 1 calc R U . . .
C63 C 0.385(3) 0.7590(6) 0.200(2) 0.054(5) Uani 1 1 d . U . . .
H63 H 0.4046 0.7640 0.1266 0.065 Uiso 1 1 calc R U . . .
C64 C 0.219(2) 0.7527(6) 0.1978(18) 0.047(4) Uani 1 1 d . U . . .
C65 C 0.088(3) 0.7520(6) 0.0922(17) 0.052(5) Uani 1 1 d . U . . .
H65 H 0.1013 0.7565 0.0159 0.063 Uiso 1 1 calc R U . . .
C66 C -0.070(3) 0.7445(7) 0.100(2) 0.059(6) Uani 1 1 d . U . . .
C67 C -0.086(3) 0.7374(7) 0.212(2) 0.064(6) Uani 1 1 d . U . . .
H67 H -0.1896 0.7319 0.2153 0.077 Uiso 1 1 calc R U . . .
C68 C 0.040(3) 0.7380(6) 0.317(2) 0.060(5) Uani 1 1 d . U . . .
H68 H 0.0226 0.7335 0.3924 0.072 Uiso 1 1 calc R U . . .
C69 C 0.204(3) 0.7458(6) 0.3151(19) 0.050(4) Uani 1 1 d . U . . .
C70 C 0.338(3) 0.7441(6) 0.4237(19) 0.051(4) Uani 1 1 d . U . . .
H70 H 0.3203 0.7392 0.4984 0.061 Uiso 1 1 calc R U . . .
C71 C 0.789(3) 0.7718(6) 0.556(3) 0.078(8) Uani 1 1 d . U . . .
H71A H 0.8212 0.7721 0.4834 0.117 Uiso 1 1 calc R U . . .
H71B H 0.8797 0.7638 0.6261 0.117 Uiso 1 1 calc R U . . .
H71C H 0.7549 0.7973 0.5706 0.117 Uiso 1 1 calc R U . . .
C72 C -0.197(3) 0.7514(10) -0.120(2) 0.086(9) Uani 1 1 d . U . . .
H72A H -0.1325 0.7317 -0.1405 0.129 Uiso 1 1 calc R U . . .
H72B H -0.1475 0.7762 -0.1202 0.129 Uiso 1 1 calc R U . . .
H72C H -0.3054 0.7513 -0.1800 0.129 Uiso 1 1 calc R U . . .
C73 C 0.728(5) 0.9688(9) 1.329(3) 0.17(2) Uani 1 1 d D U . . .
H73A H 0.8072 0.9482 1.3523 0.250 Uiso 1 1 calc R U . . .
H73B H 0.6207 0.9585 1.3148 0.250 Uiso 1 1 calc R U . . .
H73C H 0.7524 0.9876 1.3945 0.250 Uiso 1 1 calc R U . . .
C74 C 0.727(2) 0.6426(8) 0.8820(16) 0.079(8) Uani 1 1 d D U . . .
H74A H 0.8314 0.6423 0.9465 0.119 Uiso 1 1 calc R U . . .
H74B H 0.6465 0.6307 0.9113 0.119 Uiso 1 1 calc R U . . .
H74C H 0.6958 0.6688 0.8584 0.119 Uiso 1 1 calc R U . . .
N1 N 0.5229(18) 0.9846(4) 0.8181(12) 0.039(3) Uani 1 1 d . U . . .
N2 N 0.7649(17) 1.0274(4) 0.9421(12) 0.036(3) Uani 1 1 d . U . . .
N3 N 1.0208(18) 0.9861(4) 0.9781(13) 0.040(3) Uani 1 1 d . U . . .
N4 N 1.0127(16) 0.6250(4) 0.5219(13) 0.038(3) Uani 1 1 d . U . . .
N5 N 0.7600(16) 0.5841(4) 0.4876(14) 0.034(3) Uani 1 1 d . U . . .
N6 N 0.5226(16) 0.6271(4) 0.3649(14) 0.042(3) Uani 1 1 d . U . . .
O1 O 0.7775(18) 0.9195(4) 0.8929(16) 0.063(4) Uani 1 1 d . U . . .
O2 O 0.699(2) 0.9218(5) 1.0611(15) 0.070(4) Uani 1 1 d . U . . .
O3 O -0.193(2) 0.8702(6) 0.4994(16) 0.083(5) Uani 1 1 d . U . . .
O4 O 0.7686(16) 0.6921(4) 0.4574(14) 0.047(3) Uani 1 1 d . U . . .
O5 O -0.208(2) 0.7441(6) -0.0021(15) 0.079(5) Uani 1 1 d . U . . .
O6 O 0.684(2) 0.6782(4) 0.6161(16) 0.083(5) Uani 1 1 d D U . . .
O7 O 0.736(3) 0.9876(4) 1.2134(19) 0.088(6) Uani 1 1 d D U . . .
H7A H 0.7032 0.9724 1.1554 0.131 Uiso 1 1 calc R U . . .
O8 O 0.7387(13) 0.6211(4) 0.7742(12) 0.052(4) Uani 1 1 d D U . . .
H8 H 0.7306 0.6362 0.7172 0.078 Uiso 1 1 calc DR U . . .
Cu1 Cu 0.7758(3) 0.97573(6) 0.8793(2) 0.0458(6) Uani 1 1 d . U . . .
Cu2 Cu 0.7690(2) 0.63575(6) 0.4277(2) 0.0402(5) Uani 1 1 d . U . . .
Cl1 Cl 0.7939(5) 0.97868(17) 0.6721(4) 0.0502(11) Uani 1 1 d . U . . .
Cl2 Cl 0.7884(5) 0.63380(17) 0.2226(4) 0.0525(11) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.30(2) . ?
C1 C2 1.43(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.33(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.42(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.33(2) . ?
C5 C6 1.47(2) . ?
C6 N2 1.37(2) . ?
C6 C7 1.39(2) . ?
C7 C8 1.40(2) . ?
C7 H7 0.9300 . ?
C8 C16 1.41(2) . ?
C8 C9 1.49(3) . ?
C9 C15 1.34(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.41(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.32(3) . ?
C11 H11 0.9300 . ?
C12 C14 1.41(3) . ?
C12 C13 1.56(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.40(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9300 . ?
C17 N2 1.31(2) . ?
C17 C18 1.52(2) . ?
C18 C19 1.35(3) . ?
C18 N3 1.36(2) . ?
C19 C20 1.39(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.33(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9300 . ?
C22 N3 1.32(2) . ?
C22 H22 0.9300 . ?
C23 O2 1.21(2) . ?
C23 O1 1.26(2) . ?
C23 C24 1.63(3) . ?
C24 C35 1.49(3) . ?
C24 C25 1.52(3) . ?
C24 H24 0.9800 . ?
C25 C34 1.36(3) . ?
C25 C26 1.37(3) . ?
C26 C27 1.36(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.38(3) . ?
C27 H27 0.9300 . ?
C28 C33 1.39(3) . ?
C28 C29 1.48(3) . ?
C29 C30 1.37(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.35(3) . ?
C30 O3 1.36(3) . ?
C31 C32 1.37(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.41(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.41(3) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O3 1.38(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.32(2) . ?
C37 C38 1.38(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.38(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.39(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.43(2) . ?
C40 H40 0.9300 . ?
C41 N4 1.33(2) . ?
C41 C42 1.49(2) . ?
C42 N5 1.34(2) . ?
C42 C43 1.37(2) . ?
C43 C44 1.38(2) . ?
C43 H43 0.9300 . ?
C44 C52 1.41(3) . ?
C44 C45 1.48(3) . ?
C45 C46 1.39(3) . ?
C45 C51 1.44(3) . ?
C46 C47 1.36(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.37(3) . ?
C47 H47 0.9300 . ?
C48 C50 1.40(3) . ?
C48 C49 1.51(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.38(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.38(2) . ?
C52 H52 0.9300 . ?
C53 N5 1.36(2) . ?
C53 C54 1.50(2) . ?
C54 C55 1.35(2) . ?
C54 N6 1.39(2) . ?
C55 C56 1.43(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.38(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.34(2) . ?
C57 H57 0.9300 . ?
C58 N6 1.33(2) . ?
C58 H58 0.9300 . ?
C59 O4 1.23(2) . ?
C59 O6 1.24(3) . ?
C59 C60 1.59(3) . ?
C60 C61 1.50(3) . ?
C60 C71 1.54(3) . ?
C60 H60 0.9800 . ?
C61 C62 1.38(3) . ?
C61 C70 1.42(3) . ?
C62 C63 1.37(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.44(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.36(3) . ?
C64 C69 1.41(3) . ?
C65 C66 1.42(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.36(3) . ?
C66 O5 1.37(3) . ?
C67 C68 1.33(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.45(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.39(3) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O5 1.40(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O7 1.495(14) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 O8 1.470(13) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N1 Cu1 2.088(15) . ?
N2 Cu1 1.939(15) . ?
N3 Cu1 2.079(15) . ?
N4 Cu2 2.061(14) . ?
N5 Cu2 1.923(14) . ?
N6 Cu2 2.035(13) . ?
O1 Cu1 1.948(15) . ?
O4 Cu2 1.977(14) . ?
O7 H7A 0.8200 . ?
O8 H8 0.8200 . ?
Cu1 Cl1 2.427(5) . ?
Cu2 Cl2 2.407(5) . ?

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 C1 C2 119(2) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.9(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 118.2(16) . . ?
N1 C5 C6 116.3(15) . . ?
C4 C5 C6 125.2(17) . . ?
N2 C6 C7 119.9(15) . . ?
N2 C6 C5 112.2(15) . . ?
C7 C6 C5 127.8(15) . . ?
C6 C7 C8 121.6(16) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C16 115.9(17) . . ?
C7 C8 C9 124.4(16) . . ?
C16 C8 C9 119.7(15) . . ?
C15 C9 C10 120.4(18) . . ?
C15 C9 C8 121.9(15) . . ?
C10 C9 C8 117.7(15) . . ?
C9 C10 C11 118.2(19) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 122(2) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C14 119.1(19) . . ?
C11 C12 C13 121(2) . . ?
C14 C12 C13 120(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 119(2) . . ?
C15 C14 H14 120.5 . . ?
C12 C14 H14 120.5 . . ?
C9 C15 C14 121.0(18) . . ?
C9 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C8 120.1(17) . . ?
C17 C16 H16 119.9 . . ?
C8 C16 H16 119.9 . . ?
N2 C17 C16 122.0(16) . . ?
N2 C17 C18 114.2(15) . . ?
C16 C17 C18 123.7(15) . . ?
C19 C18 N3 122.3(17) . . ?
C19 C18 C17 126.7(17) . . ?
N3 C18 C17 111.0(15) . . ?
C18 C19 C20 117.8(19) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 117.1(19) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
N3 C22 C21 123.9(19) . . ?
N3 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
O2 C23 O1 130(2) . . ?
O2 C23 C24 118(2) . . ?
O1 C23 C24 111(2) . . ?
C35 C24 C25 114(2) . . ?
C35 C24 C23 113(2) . . ?
C25 C24 C23 102.2(15) . . ?
C35 C24 H24 108.8 . . ?
C25 C24 H24 108.8 . . ?
C23 C24 H24 108.8 . . ?
C34 C25 C26 121(2) . . ?
C34 C25 C24 120(2) . . ?
C26 C25 C24 119(2) . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C33 121(2) . . ?
C27 C28 C29 122(2) . . ?
C33 C28 C29 117(2) . . ?
C30 C29 C28 119(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 O3 116(2) . . ?
C31 C30 C29 122(2) . . ?
O3 C30 C29 122(2) . . ?
C30 C31 C32 121(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 121(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C34 116(2) . . ?
C28 C33 C32 120(2) . . ?
C34 C33 C32 123(2) . . ?
C25 C34 C33 121(2) . . ?
C25 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 120.7(18) . . ?
N4 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.7(18) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 118.9(17) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 116.7(19) . . ?
C39 C40 H40 121.7 . . ?
C41 C40 H40 121.7 . . ?
N4 C41 C40 121.8(16) . . ?
N4 C41 C42 115.0(14) . . ?
C40 C41 C42 123.2(17) . . ?
N5 C42 C43 122.9(15) . . ?
N5 C42 C41 110.6(15) . . ?
C43 C42 C41 126.3(15) . . ?
C42 C43 C44 119.4(16) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C52 118.4(17) . . ?
C43 C44 C45 120.7(17) . . ?
C52 C44 C45 120.8(16) . . ?
C46 C45 C51 115.7(18) . . ?
C46 C45 C44 123.4(18) . . ?
C51 C45 C44 120.9(17) . . ?
C47 C46 C45 124(2) . . ?
C47 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C46 C47 C48 120(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C50 119.4(19) . . ?
C47 C48 C49 121(2) . . ?
C50 C48 C49 120(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C48 120.8(18) . . ?
C51 C50 H50 119.6 . . ?
C48 C50 H50 119.6 . . ?
C50 C51 C45 120.0(18) . . ?
C50 C51 H51 120.0 . . ?
C45 C51 H51 120.0 . . ?
C53 C52 C44 118.8(15) . . ?
C53 C52 H52 120.6 . . ?
C44 C52 H52 120.6 . . ?
N5 C53 C52 121.5(15) . . ?
N5 C53 C54 112.9(15) . . ?
C52 C53 C54 125.6(15) . . ?
C55 C54 N6 123.2(16) . . ?
C55 C54 C53 124.6(16) . . ?
N6 C54 C53 112.2(14) . . ?
C54 C55 C56 118.4(17) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C57 C56 C55 117.1(15) . . ?
C57 C56 H56 121.4 . . ?
C55 C56 H56 121.4 . . ?
C58 C57 C56 120.3(16) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N6 C58 C57 124.7(18) . . ?
N6 C58 H58 117.6 . . ?
C57 C58 H58 117.6 . . ?
O4 C59 O6 127(2) . . ?
O4 C59 C60 116(2) . . ?
O6 C59 C60 116(2) . . ?
C61 C60 C71 116(2) . . ?
C61 C60 C59 110.8(18) . . ?
C71 C60 C59 108.6(19) . . ?
C61 C60 H60 107.1 . . ?
C71 C60 H60 107.1 . . ?
C59 C60 H60 107.1 . . ?
C62 C61 C70 115.2(19) . . ?
C62 C61 C60 123(2) . . ?
C70 C61 C60 121(2) . . ?
C63 C62 C61 124(2) . . ?
C63 C62 H62 117.9 . . ?
C61 C62 H62 117.9 . . ?
C62 C63 C64 122(2) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C65 C64 C69 121.9(19) . . ?
C65 C64 C63 123.8(19) . . ?
C69 C64 C63 114.2(18) . . ?
C64 C65 C66 119.4(18) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C67 C66 O5 118(2) . . ?
C67 C66 C65 119(2) . . ?
O5 C66 C65 123(2) . . ?
C68 C67 C66 123(2) . . ?
C68 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C67 C68 C69 120(2) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C64 122.9(18) . . ?
C70 C69 C68 120.4(19) . . ?
C64 C69 C68 116.5(19) . . ?
C69 C70 C61 121.5(19) . . ?
C69 C70 H70 119.2 . . ?
C61 C70 H70 119.2 . . ?
C60 C71 H71A 109.5 . . ?
C60 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C60 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O5 C72 H72A 109.5 . . ?
O5 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O5 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O7 C73 H73A 109.5 . . ?
O7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O8 C74 H74A 109.5 . . ?
O8 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O8 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C1 N1 C5 122.7(17) . . ?
C1 N1 Cu1 124.4(14) . . ?
C5 N1 Cu1 112.9(11) . . ?
C17 N2 C6 120.4(15) . . ?
C17 N2 Cu1 120.6(12) . . ?
C6 N2 Cu1 118.9(11) . . ?
C22 N3 C18 117.2(16) . . ?
C22 N3 Cu1 127.3(13) . . ?
C18 N3 Cu1 115.4(11) . . ?
C37 N4 C41 120.9(15) . . ?
C37 N4 Cu2 124.7(12) . . ?
C41 N4 Cu2 114.4(11) . . ?
C42 N5 C53 118.7(15) . . ?
C42 N5 Cu2 121.4(11) . . ?
C53 N5 Cu2 119.7(12) . . ?
C58 N6 C54 116.0(14) . . ?
C58 N6 Cu2 129.1(12) . . ?
C54 N6 Cu2 114.9(10) . . ?
C23 O1 Cu1 115.9(14) . . ?
C30 O3 C36 118(2) . . ?
C59 O4 Cu2 112.8(13) . . ?
C66 O5 C72 120.3(19) . . ?
C73 O7 H7A 109.5 . . ?
C74 O8 H8 109.5 . . ?
N2 Cu1 O1 152.7(6) . . ?
N2 Cu1 N3 78.7(6) . . ?
O1 Cu1 N3 98.6(6) . . ?
N2 Cu1 N1 79.4(6) . . ?
O1 Cu1 N1 98.8(6) . . ?
N3 Cu1 N1 157.6(6) . . ?
N2 Cu1 Cl1 110.4(4) . . ?
O1 Cu1 Cl1 96.8(5) . . ?
N3 Cu1 Cl1 98.2(4) . . ?
N1 Cu1 Cl1 93.6(4) . . ?
N5 Cu2 O4 148.3(6) . . ?
N5 Cu2 N6 80.1(6) . . ?
O4 Cu2 N6 98.4(6) . . ?
N5 Cu2 N4 78.5(6) . . ?
O4 Cu2 N4 98.4(6) . . ?
N6 Cu2 N4 158.5(6) . . ?
N5 Cu2 Cl2 110.2(5) . . ?
O4 Cu2 Cl2 101.5(5) . . ?
N6 Cu2 Cl2 93.0(5) . . ?
N4 Cu2 Cl2 96.8(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
N1 C1 C2 C3 -1(3) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 N1 4(3) . . . . ?
C3 C4 C5 C6 178.4(18) . . . . ?
N1 C5 C6 N2 -1(2) . . . . ?
C4 C5 C6 N2 -175.2(16) . . . . ?
N1 C5 C6 C7 -177.2(17) . . . . ?
C4 C5 C6 C7 8(3) . . . . ?
N2 C6 C7 C8 0(3) . . . . ?
C5 C6 C7 C8 176.3(17) . . . . ?
C6 C7 C8 C16 0(3) . . . . ?
C6 C7 C8 C9 178.7(16) . . . . ?
C7 C8 C9 C15 162.2(18) . . . . ?
C16 C8 C9 C15 -19(3) . . . . ?
C7 C8 C9 C10 -18(3) . . . . ?
C16 C8 C9 C10 161.3(17) . . . . ?
C15 C9 C10 C11 -2(3) . . . . ?
C8 C9 C10 C11 177.3(17) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
C10 C11 C12 C14 -1(3) . . . . ?
C10 C11 C12 C13 180(2) . . . . ?
C11 C12 C14 C15 0(3) . . . . ?
C13 C12 C14 C15 179(2) . . . . ?
C10 C9 C15 C14 1(3) . . . . ?
C8 C9 C15 C14 -178.4(17) . . . . ?
C12 C14 C15 C9 0(3) . . . . ?
C7 C8 C16 C17 -1(3) . . . . ?
C9 C8 C16 C17 -179.7(16) . . . . ?
C8 C16 C17 N2 2(3) . . . . ?
C8 C16 C17 C18 179.4(16) . . . . ?
N2 C17 C18 C19 179.6(18) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
N2 C17 C18 N3 -1(2) . . . . ?
C16 C17 C18 N3 -178.4(16) . . . . ?
N3 C18 C19 C20 5(3) . . . . ?
C17 C18 C19 C20 -174.9(18) . . . . ?
C18 C19 C20 C21 -7(3) . . . . ?
C19 C20 C21 C22 4(4) . . . . ?
C20 C21 C22 N3 -1(3) . . . . ?
O2 C23 C24 C35 -21(3) . . . . ?
O1 C23 C24 C35 155(2) . . . . ?
O2 C23 C24 C25 103(2) . . . . ?
O1 C23 C24 C25 -81(2) . . . . ?
C35 C24 C25 C34 49(3) . . . . ?
C23 C24 C25 C34 -74(3) . . . . ?
C35 C24 C25 C26 -134(2) . . . . ?
C23 C24 C25 C26 103(2) . . . . ?
C34 C25 C26 C27 3(3) . . . . ?
C24 C25 C26 C27 -175(2) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C33 -6(3) . . . . ?
C26 C27 C28 C29 176(2) . . . . ?
C27 C28 C29 C30 -178(2) . . . . ?
C33 C28 C29 C30 4(3) . . . . ?
C28 C29 C30 C31 -3(4) . . . . ?
C28 C29 C30 O3 177(2) . . . . ?
O3 C30 C31 C32 -179(2) . . . . ?
C29 C30 C31 C32 1(4) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C27 C28 C33 C34 5(3) . . . . ?
C29 C28 C33 C34 -177(2) . . . . ?
C27 C28 C33 C32 -179(2) . . . . ?
C29 C28 C33 C32 -1(3) . . . . ?
C31 C32 C33 C28 -1(3) . . . . ?
C31 C32 C33 C34 174(2) . . . . ?
C26 C25 C34 C33 -3(3) . . . . ?
C24 C25 C34 C33 174.7(19) . . . . ?
C28 C33 C34 C25 -1(3) . . . . ?
C32 C33 C34 C25 -176(2) . . . . ?
N4 C37 C38 C39 -4(3) . . . . ?
C37 C38 C39 C40 6(3) . . . . ?
C38 C39 C40 C41 -4(3) . . . . ?
C39 C40 C41 N4 0(3) . . . . ?
C39 C40 C41 C42 -179.0(16) . . . . ?
N4 C41 C42 N5 3(2) . . . . ?
C40 C41 C42 N5 -178.1(16) . . . . ?
N4 C41 C42 C43 177.6(17) . . . . ?
C40 C41 C42 C43 -3(3) . . . . ?
N5 C42 C43 C44 -3(3) . . . . ?
C41 C42 C43 C44 -176.8(17) . . . . ?
C42 C43 C44 C52 -1(3) . . . . ?
C42 C43 C44 C45 178.6(17) . . . . ?
C43 C44 C45 C46 19(3) . . . . ?
C52 C44 C45 C46 -161.8(18) . . . . ?
C43 C44 C45 C51 -160.5(17) . . . . ?
C52 C44 C45 C51 19(3) . . . . ?
C51 C45 C46 C47 -2(3) . . . . ?
C44 C45 C46 C47 178.7(19) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C46 C47 C48 C50 0(3) . . . . ?
C46 C47 C48 C49 179(2) . . . . ?
C47 C48 C50 C51 -2(3) . . . . ?
C49 C48 C50 C51 179(2) . . . . ?
C48 C50 C51 C45 2(3) . . . . ?
C46 C45 C51 C50 0(3) . . . . ?
C44 C45 C51 C50 179.4(18) . . . . ?
C43 C44 C52 C53 1(3) . . . . ?
C45 C44 C52 C53 -178.4(17) . . . . ?
C44 C52 C53 N5 2(3) . . . . ?
C44 C52 C53 C54 179.6(16) . . . . ?
N5 C53 C54 C55 176.8(16) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
N5 C53 C54 N6 -4(2) . . . . ?
C52 C53 C54 N6 178.5(16) . . . . ?
N6 C54 C55 C56 2(3) . . . . ?
C53 C54 C55 C56 -178.2(17) . . . . ?
C54 C55 C56 C57 -5(3) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
C56 C57 C58 N6 3(3) . . . . ?
O4 C59 C60 C61 64(3) . . . . ?
O6 C59 C60 C61 -106(3) . . . . ?
O4 C59 C60 C71 -64(3) . . . . ?
O6 C59 C60 C71 126(3) . . . . ?
C71 C60 C61 C62 43(3) . . . . ?
C59 C60 C61 C62 -81(3) . . . . ?
C71 C60 C61 C70 -143(2) . . . . ?
C59 C60 C61 C70 93(2) . . . . ?
C70 C61 C62 C63 -3(3) . . . . ?
C60 C61 C62 C63 172(2) . . . . ?
C61 C62 C63 C64 2(4) . . . . ?
C62 C63 C64 C65 -177(2) . . . . ?
C62 C63 C64 C69 1(3) . . . . ?
C69 C64 C65 C66 1(3) . . . . ?
C63 C64 C65 C66 178(2) . . . . ?
C64 C65 C66 C67 -1(3) . . . . ?
C64 C65 C66 O5 179(2) . . . . ?
O5 C66 C67 C68 -178(2) . . . . ?
C65 C66 C67 C68 2(4) . . . . ?
C66 C67 C68 C69 -1(4) . . . . ?
C65 C64 C69 C70 176(2) . . . . ?
C63 C64 C69 C70 -2(3) . . . . ?
C65 C64 C69 C68 0(3) . . . . ?
C63 C64 C69 C68 -178.1(19) . . . . ?
C67 C68 C69 C70 -176(2) . . . . ?
C67 C68 C69 C64 1(3) . . . . ?
C64 C69 C70 C61 1(3) . . . . ?
C68 C69 C70 C61 176.8(18) . . . . ?
C62 C61 C70 C69 2(3) . . . . ?
C60 C61 C70 C69 -172.8(19) . . . . ?
C2 C1 N1 C5 4(3) . . . . ?
C2 C1 N1 Cu1 -173.4(14) . . . . ?
C4 C5 N1 C1 -5(3) . . . . ?
C6 C5 N1 C1 -179.9(17) . . . . ?
C4 C5 N1 Cu1 172.1(12) . . . . ?
C6 C5 N1 Cu1 -3(2) . . . . ?
C16 C17 N2 C6 -2(3) . . . . ?
C18 C17 N2 C6 -179.6(14) . . . . ?
C16 C17 N2 Cu1 177.9(13) . . . . ?
C18 C17 N2 Cu1 0.2(19) . . . . ?
C7 C6 N2 C17 1(2) . . . . ?
C5 C6 N2 C17 -175.9(15) . . . . ?
C7 C6 N2 Cu1 -178.9(12) . . . . ?
C5 C6 N2 Cu1 4.4(19) . . . . ?
C21 C22 N3 C18 0(3) . . . . ?
C21 C22 N3 Cu1 176.7(15) . . . . ?
C19 C18 N3 C22 -2(3) . . . . ?
C17 C18 N3 C22 178.0(15) . . . . ?
C19 C18 N3 Cu1 -179.4(15) . . . . ?
C17 C18 N3 Cu1 0.9(17) . . . . ?
C38 C37 N4 C41 1(3) . . . . ?
C38 C37 N4 Cu2 -177.7(13) . . . . ?
C40 C41 N4 C37 2(3) . . . . ?
C42 C41 N4 C37 -179.3(16) . . . . ?
C40 C41 N4 Cu2 -179.9(13) . . . . ?
C42 C41 N4 Cu2 -0.9(18) . . . . ?
C43 C42 N5 C53 6(3) . . . . ?
C41 C42 N5 C53 -179.6(14) . . . . ?
C43 C42 N5 Cu2 -178.8(13) . . . . ?
C41 C42 N5 Cu2 -3.8(19) . . . . ?
C52 C53 N5 C42 -5(2) . . . . ?
C54 C53 N5 C42 177.0(15) . . . . ?
C52 C53 N5 Cu2 179.0(13) . . . . ?
C54 C53 N5 Cu2 1.2(19) . . . . ?
C57 C58 N6 C54 -5(3) . . . . ?
C57 C58 N6 Cu2 172.9(13) . . . . ?
C55 C54 N6 C58 2(3) . . . . ?
C53 C54 N6 C58 -177.1(15) . . . . ?
C55 C54 N6 Cu2 -175.9(14) . . . . ?
C53 C54 N6 Cu2 4.6(17) . . . . ?
O2 C23 O1 Cu1 -14(3) . . . . ?
C24 C23 O1 Cu1 170.4(12) . . . . ?
C31 C30 O3 C36 180(2) . . . . ?
C29 C30 O3 C36 -1(4) . . . . ?
O6 C59 O4 Cu2 11(3) . . . . ?
C60 C59 O4 Cu2 -157.4(15) . . . . ?
C67 C66 O5 C72 180(2) . . . . ?
C65 C66 O5 C72 0(4) . . . . ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.114

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 'Slow evaporation'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1033741'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H60 Cl2 Cu2 N6 O11'
_chemical_formula_sum            'C67 H60 Cl2 Cu2 N6 O11'
_chemical_formula_weight         1323.19

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.590(5)
_cell_length_b                   10.579(5)
_cell_length_c                   18.094(5)
_cell_angle_alpha                83.522(5)
_cell_angle_beta                 84.936(5)
_cell_angle_gamma                69.681(5)
_cell_volume                     1530.0(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11555
_cell_measurement_theta_min      2.061
_cell_measurement_theta_max      26.435

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23162
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11555
_reflns_number_gt                8800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.838
_reflns_Friedel_fraction_full    0.866

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

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-12 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-12 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0531P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.032(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11555
_refine_ls_number_parameters     812
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1767(14) -0.0803(9) 0.6071(5) 0.078(3) Uani 1 1 d . . . . .
H1 H -0.2592 -0.0946 0.6403 0.093 Uiso 1 1 calc R U . . .
C2 C -0.0237(14) -0.1061(10) 0.6237(5) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.0208 -0.1406 0.6697 0.098 Uiso 1 1 calc R U . . .
C3 C 0.0642(12) -0.0712(9) 0.5572(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.1754 -0.0781 0.5514 0.080 Uiso 1 1 calc R U . . .
C4 C -0.0501(11) -0.0267(8) 0.5060(5) 0.050(2) Uani 1 1 d . . . . .
C5 C -0.0384(10) 0.0133(7) 0.4277(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.1174(10) -0.0176(7) 0.3899(4) 0.0421(18) Uani 1 1 d . . . . .
H6 H 0.2136 -0.0605 0.4156 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1278(9) 0.0156(7) 0.3145(4) 0.0402(18) Uani 1 1 d . . . . .
C8 C 0.2798(9) -0.0078(7) 0.2636(4) 0.0399(18) Uani 1 1 d . . . . .
C9 C 0.4396(10) -0.0647(8) 0.2879(5) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.4579 -0.0916 0.3381 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5695(10) -0.0803(8) 0.2368(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.6779 -0.1168 0.2522 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5419(10) -0.0432(8) 0.1639(5) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.6300 -0.0523 0.1287 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3802(10) 0.0083(8) 0.1431(5) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.3613 0.0306 0.0927 0.062 Uiso 1 1 calc R U . . .
C13 C -0.1818(9) 0.0838(7) 0.3872(4) 0.0431(18) Uani 1 1 d . . . . .
H13 H -0.2867 0.1083 0.4114 0.052 Uiso 1 1 calc R U . . .
C14 C -0.1649(9) 0.1156(7) 0.3124(4) 0.0396(18) Uani 1 1 d . . . . .
C15 C -0.2992(9) 0.1910(7) 0.2612(4) 0.0409(18) Uani 1 1 d . . . . .
C16 C -0.4645(10) 0.2451(7) 0.2845(5) 0.049(2) Uani 1 1 d . . . . .
H16 H -0.4982 0.2340 0.3343 0.059 Uiso 1 1 calc R U . . .
C17 C -0.5779(10) 0.3155(8) 0.2328(5) 0.057(2) Uani 1 1 d . . . . .
H17 H -0.6906 0.3497 0.2466 0.069 Uiso 1 1 calc R U . . .
C18 C -0.5228(10) 0.3345(8) 0.1607(5) 0.053(2) Uani 1 1 d . . . . .
H18 H -0.5973 0.3845 0.1251 0.064 Uiso 1 1 calc R U . . .
C19 C -0.3563(10) 0.2791(7) 0.1412(4) 0.050(2) Uani 1 1 d . . . . .
H19 H -0.3203 0.2921 0.0919 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0647(9) 0.2771(8) 0.0582(4) 0.0552(19) Uani 1 1 d . . . . .
C21 C 0.0978(10) 0.3278(8) -0.0222(4) 0.074(2) Uani 1 1 d . . . . .
H21 H 0.0063 0.3285 -0.0512 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1024(12) 0.4722(8) -0.0291(6) 0.111(3) Uani 1 1 d . . . . .
H22A H 0.0112 0.5280 0.0003 0.166 Uiso 1 1 calc R U . . .
H22B H 0.0937 0.5081 -0.0803 0.166 Uiso 1 1 calc R U . . .
H22C H 0.2053 0.4710 -0.0116 0.166 Uiso 1 1 calc R U . . .
C23 C 0.2583(12) 0.2284(9) -0.0546(5) 0.064(2) Uani 1 1 d . . . . .
C24 C 0.2529(11) 0.1681(8) -0.1197(4) 0.080(2) Uani 1 1 d . U . . .
H24 H 0.1502 0.1868 -0.1395 0.096 Uiso 1 1 calc R U . . .
C25 C 0.3906(13) 0.0836(9) -0.1549(5) 0.089(2) Uani 1 1 d . U . . .
H25 H 0.3822 0.0461 -0.1978 0.107 Uiso 1 1 calc R U . . .
C26 C 0.5407(13) 0.0561(9) -0.1254(5) 0.067(2) Uani 1 1 d . U . . .
C27 C 0.6970(13) -0.0317(9) -0.1608(5) 0.088(2) Uani 1 1 d . U . . .
H27 H 0.6943 -0.0689 -0.2047 0.106 Uiso 1 1 calc R U . . .
C28 C 0.8386(11) -0.0571(8) -0.1306(5) 0.080(2) Uani 1 1 d . . . . .
C29 C 0.8507(12) -0.0072(9) -0.0642(5) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.9531 -0.0287 -0.0435 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7068(11) 0.0752(9) -0.0296(5) 0.093(2) Uani 1 1 d . . . . .
H30 H 0.7120 0.1079 0.0154 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5569(9) 0.1090(7) -0.0612(4) 0.0706(19) Uani 1 1 d . . . . .
C32 C 0.4049(10) 0.1997(8) -0.0254(4) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.4112 0.2370 0.0179 0.093 Uiso 1 1 calc R U . . .
C33 C 1.1327(13) -0.1786(12) -0.1347(7) 0.137(4) Uani 1 1 d . . . . .
H33A H 1.1789 -0.1078 -0.1470 0.205 Uiso 1 1 calc R U . . .
H33B H 1.2082 -0.2612 -0.1524 0.205 Uiso 1 1 calc R U . . .
H33C H 1.1153 -0.1908 -0.0816 0.205 Uiso 1 1 calc R U . . .
C34 C 0.6393(16) 0.7051(15) 0.0059(5) 0.141(6) Uani 1 1 d . . . . .
H34 H 0.7204 0.7078 -0.0313 0.169 Uiso 1 1 calc R U . . .
C35 C 0.4789(15) 0.7526(14) -0.0034(6) 0.107(4) Uani 1 1 d . . . . .
H35 H 0.4273 0.7935 -0.0473 0.129 Uiso 1 1 calc R U . . .
C36 C 0.4017(12) 0.7305(10) 0.0641(5) 0.067(2) Uani 1 1 d . . . . .
H36 H 0.2875 0.7552 0.0741 0.081 Uiso 1 1 calc R U . . .
C37 C 0.5179(11) 0.6674(9) 0.1132(5) 0.053(2) Uani 1 1 d . . . . .
C38 C 0.5142(10) 0.6278(7) 0.1921(4) 0.0408(18) Uani 1 1 d . . . . .
C39 C 0.3589(9) 0.6605(7) 0.2324(4) 0.0393(17) Uani 1 1 d . . . . .
H39 H 0.2607 0.7051 0.2084 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3558(9) 0.6254(6) 0.3072(4) 0.0366(17) Uani 1 1 d . . . . .
C41 C 0.2046(9) 0.6489(7) 0.3574(4) 0.0383(17) Uani 1 1 d . . . . .
C42 C 0.0432(10) 0.7029(7) 0.3350(4) 0.0452(19) Uani 1 1 d . . . . .
H42 H 0.0216 0.7307 0.2852 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0867(10) 0.7149(8) 0.3890(5) 0.050(2) Uani 1 1 d . . . . .
H43 H -0.1965 0.7511 0.3754 0.060 Uiso 1 1 calc R U . . .
C44 C -0.0517(10) 0.6730(7) 0.4622(5) 0.051(2) Uani 1 1 d . . . . .
H44 H -0.1374 0.6820 0.4986 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1125(9) 0.6172(8) 0.4813(4) 0.0459(19) Uani 1 1 d . . . . .
H45 H 0.1365 0.5875 0.5307 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6575(9) 0.5619(7) 0.2300(4) 0.0438(19) Uani 1 1 d . . . . .
H46 H 0.7613 0.5398 0.2048 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6439(9) 0.5296(7) 0.3057(4) 0.0388(18) Uani 1 1 d . . . . .
C48 C 0.7805(9) 0.4552(7) 0.3555(4) 0.0390(17) Uani 1 1 d . . . . .
C49 C 0.9471(11) 0.4029(8) 0.3327(5) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.9815 0.4154 0.2831 0.065 Uiso 1 1 calc R U . . .
C50 C 1.0599(11) 0.3328(8) 0.3842(5) 0.061(2) Uani 1 1 d . . . . .
H50 H 1.1708 0.2923 0.3689 0.073 Uiso 1 1 calc R U . . .
C51 C 1.0119(11) 0.3214(9) 0.4577(6) 0.059(2) Uani 1 1 d . . . . .
H51 H 1.0897 0.2786 0.4933 0.071 Uiso 1 1 calc R U . . .
C52 C 0.8443(10) 0.3750(8) 0.4781(5) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.8090 0.3653 0.5278 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4617(8) 0.3260(7) 0.5428(4) 0.0494(18) Uani 1 1 d . . . . .
C54 C 0.4590(8) 0.2395(6) 0.6147(4) 0.0582(16) Uani 1 1 d . . . . .
H54 H 0.4881 0.1460 0.6023 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5921(9) 0.2436(8) 0.6645(4) 0.081(2) Uani 1 1 d . . . . .
H55A H 0.6990 0.2136 0.6385 0.122 Uiso 1 1 calc R U . . .
H55B H 0.5929 0.1852 0.7093 0.122 Uiso 1 1 calc R U . . .
H55C H 0.5676 0.3345 0.6771 0.122 Uiso 1 1 calc R U . . .
C56 C 0.2880(8) 0.2796(6) 0.6533(3) 0.0573(16) Uani 1 1 d . . . . .
C57 C 0.2191(12) 0.4006(9) 0.6821(5) 0.068(2) Uani 1 1 d . . . . .
H57 H 0.2751 0.4624 0.6750 0.081 Uiso 1 1 calc R U . . .
C58 C 0.0629(9) 0.4356(6) 0.7229(4) 0.0642(17) Uani 1 1 d . . . . .
C59 C -0.0065(14) 0.5576(10) 0.7550(6) 0.088(3) Uani 1 1 d . . . . .
H59 H 0.0478 0.6207 0.7476 0.105 Uiso 1 1 calc R U . . .
C60 C -0.1530(13) 0.5873(10) 0.7974(5) 0.095(3) Uani 1 1 d . . . . .
H60 H -0.1957 0.6687 0.8192 0.114 Uiso 1 1 calc R U . . .
C61 C -0.2382(11) 0.4948(9) 0.8076(4) 0.087(2) Uani 1 1 d . . . . .
C62 C -0.1763(10) 0.3759(8) 0.7769(4) 0.077(2) Uani 1 1 d . . . . .
H62 H -0.2332 0.3147 0.7844 0.092 Uiso 1 1 calc R U . . .
C63 C -0.0228(8) 0.3434(7) 0.7326(3) 0.0609(16) Uani 1 1 d . . . . .
C64 C 0.0473(9) 0.2207(8) 0.7005(4) 0.0711(18) Uani 1 1 d . . . . .
H64 H -0.0096 0.1595 0.7051 0.085 Uiso 1 1 calc R U . . .
C65 C 0.1967(9) 0.1898(7) 0.6628(4) 0.0657(17) Uani 1 1 d . . . . .
H65 H 0.2409 0.1070 0.6424 0.079 Uiso 1 1 calc R U . . .
C66 C -0.4682(16) 0.4484(12) 0.8680(9) 0.181(7) Uani 1 1 d . . . . .
H66A H -0.4837 0.4142 0.8233 0.271 Uiso 1 1 calc R U . . .
H66B H -0.5746 0.4945 0.8915 0.271 Uiso 1 1 calc R U . . .
H66C H -0.4060 0.3746 0.9014 0.271 Uiso 1 1 calc R U . . .
N1 N 0.2494(8) 0.0280(6) 0.1911(3) 0.0427(16) Uani 1 1 d . . . . .
N2 N -0.0119(8) 0.0788(6) 0.2772(3) 0.0389(15) Uani 1 1 d . . . . .
N3 N -0.2445(7) 0.2075(6) 0.1902(3) 0.0410(15) Uani 1 1 d . . . . .
N11 N 0.2377(8) 0.6053(6) 0.4294(3) 0.0431(16) Uani 1 1 d . . . . .
N12 N 0.4954(7) 0.5632(6) 0.3434(3) 0.0389(15) Uani 1 1 d . . . . .
N13 N 0.7312(7) 0.4412(6) 0.4273(3) 0.0437(16) Uani 1 1 d . . . . .
O1 O -0.1999(7) -0.0303(6) 0.5361(3) 0.0681(16) Uani 1 1 d . . . . .
O2 O 0.0242(7) 0.1724(6) 0.0662(3) 0.0554(14) Uani 1 1 d . . . . .
O1W O 0.3946(11) 0.0703(7) 0.4519(5) 0.124(3) Uani 1 1 d D . . . .
O3 O 0.0786(9) 0.3345(6) 0.1110(4) 0.092(2) Uani 1 1 d . . . . .
O2W O 1.0654(8) 0.5604(6) 0.1741(3) 0.0758(17) Uani 1 1 d D . . . .
O4 O 0.9793(9) -0.1430(7) -0.1684(4) 0.112(2) Uani 1 1 d . . . . .
O5 O 0.6718(8) 0.6498(8) 0.0790(3) 0.106(3) Uani 1 1 d . . . . .
O6 O 0.4696(7) 0.4438(5) 0.5483(3) 0.0525(14) Uani 1 1 d . . . . .
O7 O 0.4527(8) 0.2857(5) 0.4826(3) 0.0729(16) Uani 1 1 d . . . . .
O8 O -0.3822(9) 0.5378(7) 0.8505(4) 0.118(2) Uani 1 1 d . . . . .
Cu1 Cu 0.00450(7) 0.10608(5) 0.16886(4) 0.0425(2) Uani 1 1 d . . . . .
Cu2 Cu 0.48307(6) 0.53050(5) 0.44979(4) 0.0412(2) Uani 1 1 d . . . . .
Cl1 Cl -0.0273(2) -0.11296(17) 0.14396(11) 0.0512(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5072(2) 0.74843(18) 0.48097(12) 0.0554(5) Uani 1 1 d . . . . .
C67 C -0.546(2) -0.290(2) 0.6791(9) 0.241(10) Uani 1 1 d D U . . .
H67A H -0.4400 -0.3601 0.6764 0.289 Uiso 1 1 calc DR U . . .
H67B H -0.6242 -0.3116 0.6527 0.289 Uiso 1 1 calc R U . . .
C67C H -0.5851 -0.2807 0.7303 0.289 Uiso 1 1 calc R U . . .
O9 O -0.5315(13) -0.1688(12) 0.6475(7) 0.194(4) Uani 1 1 d . U . . .
H9A H -0.5443 -0.1615 0.6026 0.233 Uiso 1 1 calc R U . . .
H2WA H 1.015(9) 0.650(3) 0.149(3) 0.09(2) Uiso 1 1 d D . . . .
H2WB H 1.060(7) 0.507(4) 0.135(2) 0.054(18) Uiso 1 1 d D . . . .
H1WB H 0.432(15) -0.029(4) 0.447(7) 0.20(4) Uiso 1 1 d D . . . .
H1WA H 0.417(14) 0.155(7) 0.462(8) 0.20(4) 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
C1 C2 1.301(13) . ?
C1 O1 1.338(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.444(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.336(12) . ?
C3 H3 0.9300 . ?
C4 O1 1.364(9) . ?
C4 C5 1.436(11) . ?
C5 C6 1.398(10) . ?
C5 C13 1.418(11) . ?
C6 C7 1.371(10) . ?
C6 H6 0.9300 . ?
C7 N2 1.352(9) . ?
C7 C8 1.494(10) . ?
C8 N1 1.346(9) . ?
C8 C9 1.383(10) . ?
C9 C10 1.360(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(11) . ?
C11 H11 0.9300 . ?
C12 N1 1.329(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(10) . ?
C13 H13 0.9300 . ?
C14 N2 1.356(9) . ?
C14 C15 1.486(11) . ?
C15 N3 1.342(9) . ?
C15 C16 1.381(10) . ?
C16 C17 1.370(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(10) . ?
C18 H18 0.9300 . ?
C19 N3 1.332(9) . ?
C19 H19 0.9300 . ?
C20 O3 1.223(10) . ?
C20 O2 1.262(9) . ?
C20 C21 1.531(10) . ?
C21 C23 1.530(12) . ?
C21 C22 1.532(12) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C32 1.332(11) . ?
C23 C24 1.412(12) . ?
C24 C25 1.366(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(12) . ?
C25 H25 0.9300 . ?
C26 C31 1.383(11) . ?
C26 C27 1.480(13) . ?
C27 C28 1.306(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(11) . ?
C28 O4 1.409(10) . ?
C29 C30 1.385(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.471(10) . ?
C32 H32 0.9300 . ?
C33 O4 1.413(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.311(15) . ?
C34 O5 1.395(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.338(12) . ?
C36 H36 0.9300 . ?
C37 O5 1.370(10) . ?
C37 C38 1.442(11) . ?
C38 C46 1.384(10) . ?
C38 C39 1.413(10) . ?
C39 C40 1.364(9) . ?
C39 H39 0.9300 . ?
C40 N12 1.338(9) . ?
C40 C41 1.480(9) . ?
C41 N11 1.352(9) . ?
C41 C42 1.382(10) . ?
C42 C43 1.398(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(11) . ?
C44 H44 0.9300 . ?
C45 N11 1.346(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(10) . ?
C46 H46 0.9300 . ?
C47 N12 1.344(9) . ?
C47 C48 1.482(10) . ?
C48 N13 1.337(9) . ?
C48 C49 1.387(11) . ?
C49 C50 1.364(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.362(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.384(11) . ?
C51 H51 0.9300 . ?
C52 N13 1.349(9) . ?
C52 H52 0.9300 . ?
C53 O7 1.232(9) . ?
C53 O6 1.286(9) . ?
C53 C54 1.507(9) . ?
C54 C56 1.509(9) . ?
C54 C55 1.532(10) . ?
C54 H54 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.353(11) . ?
C56 C65 1.416(9) . ?
C57 C58 1.423(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.390(11) . ?
C58 C63 1.400(9) . ?
C59 C60 1.370(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.401(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.347(11) . ?
C61 O8 1.363(9) . ?
C62 C63 1.435(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.398(9) . ?
C64 C65 1.350(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O8 1.384(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N1 Cu1 2.034(6) . ?
N2 Cu1 1.948(6) . ?
N3 Cu1 2.057(6) . ?
N11 Cu2 2.029(7) . ?
N12 Cu2 1.917(6) . ?
N13 Cu2 2.034(6) . ?
O2 Cu1 1.924(5) . ?
O1W H1WB 1.00(3) . ?
O1W H1WA 1.02(3) . ?
O2W H2WA 0.98(3) . ?
O2W H2WB 0.963(19) . ?
O6 Cu2 1.924(5) . ?
Cu1 Cl1 2.519(2) . ?
Cu2 Cl2 2.514(2) . ?
C67 O9 1.383(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 C67C 0.9600 . ?
O9 H9A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O1 111.1(9) . . ?
C2 C1 H1 124.4 . . ?
O1 C1 H1 124.4 . . ?
C1 C2 C3 107.3(9) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C4 C3 C2 104.5(9) . . ?
C4 C3 H3 127.7 . . ?
C2 C3 H3 127.7 . . ?
C3 C4 O1 110.4(7) . . ?
C3 C4 C5 131.9(8) . . ?
O1 C4 C5 117.6(8) . . ?
C6 C5 C13 118.5(7) . . ?
C6 C5 C4 119.8(8) . . ?
C13 C5 C4 121.7(7) . . ?
C7 C6 C5 119.7(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C6 120.2(7) . . ?
N2 C7 C8 111.3(7) . . ?
C6 C7 C8 128.5(7) . . ?
N1 C8 C9 122.1(7) . . ?
N1 C8 C7 114.6(7) . . ?
C9 C8 C7 123.3(7) . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.2(8) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N1 C12 C11 123.6(8) . . ?
N1 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 C13 C5 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C5 C13 H13 120.2 . . ?
N2 C14 C13 120.0(7) . . ?
N2 C14 C15 112.6(6) . . ?
C13 C14 C15 127.3(7) . . ?
N3 C15 C16 122.5(7) . . ?
N3 C15 C14 113.9(6) . . ?
C16 C15 C14 123.5(7) . . ?
C17 C16 C15 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 118.9(8) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N3 C19 C18 122.6(7) . . ?
N3 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
O3 C20 O2 122.6(7) . . ?
O3 C20 C21 121.6(8) . . ?
O2 C20 C21 115.7(7) . . ?
C23 C21 C20 109.4(6) . . ?
C23 C21 C22 111.6(7) . . ?
C20 C21 C22 112.7(8) . . ?
C23 C21 H21 107.6 . . ?
C20 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C23 C24 118.3(8) . . ?
C32 C23 C21 122.6(8) . . ?
C24 C23 C21 119.1(8) . . ?
C25 C24 C23 123.4(8) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C26 C25 C24 118.1(9) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C31 122.3(9) . . ?
C25 C26 C27 121.8(9) . . ?
C31 C26 C27 115.9(9) . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 122.8(9) . . ?
C27 C28 O4 115.6(9) . . ?
C29 C28 O4 121.6(8) . . ?
C30 C29 C28 118.5(9) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 120.5(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C26 122.0(8) . . ?
C30 C31 C32 120.4(7) . . ?
C26 C31 C32 117.6(7) . . ?
C23 C32 C31 120.3(8) . . ?
C23 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 O5 110.9(9) . . ?
C35 C34 H34 124.6 . . ?
O5 C34 H34 124.6 . . ?
C34 C35 C36 106.8(9) . . ?
C34 C35 H35 126.6 . . ?
C36 C35 H35 126.6 . . ?
C37 C36 C35 108.8(9) . . ?
C37 C36 H36 125.6 . . ?
C35 C36 H36 125.6 . . ?
C36 C37 O5 109.1(7) . . ?
C36 C37 C38 134.5(9) . . ?
O5 C37 C38 116.1(8) . . ?
C46 C38 C39 118.9(7) . . ?
C46 C38 C37 122.4(7) . . ?
C39 C38 C37 118.7(7) . . ?
C40 C39 C38 118.7(7) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
N12 C40 C39 121.9(7) . . ?
N12 C40 C41 112.4(6) . . ?
C39 C40 C41 125.8(7) . . ?
N11 C41 C42 121.3(7) . . ?
N11 C41 C40 113.4(7) . . ?
C42 C41 C40 125.2(7) . . ?
C41 C42 C43 118.4(8) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 119.7(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N11 C45 C44 120.9(7) . . ?
N11 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C38 118.9(7) . . ?
C47 C46 H46 120.5 . . ?
C38 C46 H46 120.5 . . ?
N12 C47 C46 121.5(7) . . ?
N12 C47 C48 111.3(6) . . ?
C46 C47 C48 127.3(7) . . ?
N13 C48 C49 120.7(7) . . ?
N13 C48 C47 114.3(6) . . ?
C49 C48 C47 124.9(7) . . ?
C50 C49 C48 119.0(8) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 120.8(8) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 118.2(8) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
N13 C52 C51 121.3(8) . . ?
N13 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
O7 C53 O6 122.6(6) . . ?
O7 C53 C54 120.9(7) . . ?
O6 C53 C54 116.5(7) . . ?
C53 C54 C56 111.6(5) . . ?
C53 C54 C55 109.9(6) . . ?
C56 C54 C55 112.5(6) . . ?
C53 C54 H54 107.5 . . ?
C56 C54 H54 107.5 . . ?
C55 C54 H54 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C65 117.7(7) . . ?
C57 C56 C54 121.2(7) . . ?
C65 C56 C54 121.0(6) . . ?
C56 C57 C58 121.6(8) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C63 118.6(8) . . ?
C59 C58 C57 122.2(8) . . ?
C63 C58 C57 119.2(7) . . ?
C60 C59 C58 121.6(9) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 119.9(9) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 O8 126.0(8) . . ?
C62 C61 C60 120.5(8) . . ?
O8 C61 C60 113.5(8) . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C58 118.5(6) . . ?
C64 C63 C62 122.2(6) . . ?
C58 C63 C62 119.3(6) . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C56 122.1(7) . . ?
C64 C65 H65 119.0 . . ?
C56 C65 H65 119.0 . . ?
O8 C66 H66A 109.5 . . ?
O8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C12 N1 C8 117.2(7) . . ?
C12 N1 Cu1 128.0(6) . . ?
C8 N1 Cu1 114.9(5) . . ?
C7 N2 C14 121.9(7) . . ?
C7 N2 Cu1 119.3(5) . . ?
C14 N2 Cu1 118.6(5) . . ?
C19 N3 C15 117.7(7) . . ?
C19 N3 Cu1 127.4(5) . . ?
C15 N3 Cu1 114.8(5) . . ?
C45 N11 C41 120.2(7) . . ?
C45 N11 Cu2 125.1(5) . . ?
C41 N11 Cu2 114.7(5) . . ?
C40 N12 C47 120.1(6) . . ?
C40 N12 Cu2 119.7(5) . . ?
C47 N12 Cu2 120.1(5) . . ?
C48 N13 C52 119.8(7) . . ?
C48 N13 Cu2 114.6(5) . . ?
C52 N13 Cu2 125.5(5) . . ?
C1 O1 C4 106.7(8) . . ?
C20 O2 Cu1 113.1(5) . . ?
H1WB O1W H1WA 151(8) . . ?
H2WA O2W H2WB 99(3) . . ?
C28 O4 C33 116.7(8) . . ?
C37 O5 C34 104.4(8) . . ?
C53 O6 Cu2 108.7(5) . . ?
C61 O8 C66 117.4(8) . . ?
O2 Cu1 N2 166.8(2) . . ?
O2 Cu1 N1 99.4(2) . . ?
N2 Cu1 N1 79.5(3) . . ?
O2 Cu1 N3 99.0(2) . . ?
N2 Cu1 N3 79.1(2) . . ?
N1 Cu1 N3 156.2(2) . . ?
O2 Cu1 Cl1 96.51(17) . . ?
N2 Cu1 Cl1 96.73(18) . . ?
N1 Cu1 Cl1 96.87(18) . . ?
N3 Cu1 Cl1 95.91(17) . . ?
N12 Cu2 O6 161.8(2) . . ?
N12 Cu2 N11 79.5(3) . . ?
O6 Cu2 N11 99.3(2) . . ?
N12 Cu2 N13 79.2(3) . . ?
O6 Cu2 N13 98.2(2) . . ?
N11 Cu2 N13 157.1(3) . . ?
N12 Cu2 Cl2 97.94(18) . . ?
O6 Cu2 Cl2 100.24(18) . . ?
N11 Cu2 Cl2 96.87(17) . . ?
N13 Cu2 Cl2 94.45(18) . . ?
O9 C67 H67A 109.5 . . ?
O9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O9 C67 C67C 109.5 . . ?
H67A C67 C67C 109.5 . . ?
H67B C67 C67C 109.5 . . ?
C67 O9 H9A 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
O1 C1 C2 C3 -0.5(11) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C2 C3 C4 O1 0.7(10) . . . . ?
C2 C3 C4 C5 -174.7(8) . . . . ?
C3 C4 C5 C6 13.5(14) . . . . ?
O1 C4 C5 C6 -161.6(7) . . . . ?
C3 C4 C5 C13 -166.6(9) . . . . ?
O1 C4 C5 C13 18.2(11) . . . . ?
C13 C5 C6 C7 -2.7(11) . . . . ?
C4 C5 C6 C7 177.2(6) . . . . ?
C5 C6 C7 N2 0.4(11) . . . . ?
C5 C6 C7 C8 -180.0(7) . . . . ?
N2 C7 C8 N1 -4.8(9) . . . . ?
C6 C7 C8 N1 175.6(6) . . . . ?
N2 C7 C8 C9 176.7(6) . . . . ?
C6 C7 C8 C9 -2.9(12) . . . . ?
N1 C8 C9 C10 2.3(11) . . . . ?
C7 C8 C9 C10 -179.4(7) . . . . ?
C8 C9 C10 C11 -1.2(12) . . . . ?
C9 C10 C11 C12 -1.0(13) . . . . ?
C10 C11 C12 N1 2.4(13) . . . . ?
C6 C5 C13 C14 2.2(10) . . . . ?
C4 C5 C13 C14 -177.7(7) . . . . ?
C5 C13 C14 N2 0.5(10) . . . . ?
C5 C13 C14 C15 -178.7(7) . . . . ?
N2 C14 C15 N3 0.5(9) . . . . ?
C13 C14 C15 N3 179.7(7) . . . . ?
N2 C14 C15 C16 -176.6(7) . . . . ?
C13 C14 C15 C16 2.6(12) . . . . ?
N3 C15 C16 C17 1.7(12) . . . . ?
C14 C15 C16 C17 178.6(7) . . . . ?
C15 C16 C17 C18 -2.7(12) . . . . ?
C16 C17 C18 C19 2.1(12) . . . . ?
C17 C18 C19 N3 -0.5(12) . . . . ?
O3 C20 C21 C23 109.6(9) . . . . ?
O2 C20 C21 C23 -69.7(9) . . . . ?
O3 C20 C21 C22 -15.2(11) . . . . ?
O2 C20 C21 C22 165.4(7) . . . . ?
C20 C21 C23 C32 -60.3(11) . . . . ?
C22 C21 C23 C32 65.2(10) . . . . ?
C20 C21 C23 C24 122.1(8) . . . . ?
C22 C21 C23 C24 -112.5(9) . . . . ?
C32 C23 C24 C25 -1.2(12) . . . . ?
C21 C23 C24 C25 176.5(7) . . . . ?
C23 C24 C25 C26 0.3(12) . . . . ?
C24 C25 C26 C31 0.8(13) . . . . ?
C24 C25 C26 C27 -178.5(7) . . . . ?
C25 C26 C27 C28 -179.3(8) . . . . ?
C31 C26 C27 C28 1.2(11) . . . . ?
C26 C27 C28 C29 1.5(13) . . . . ?
C26 C27 C28 O4 179.3(7) . . . . ?
C27 C28 C29 C30 -1.5(13) . . . . ?
O4 C28 C29 C30 -179.1(8) . . . . ?
C28 C29 C30 C31 -1.5(13) . . . . ?
C29 C30 C31 C26 4.4(13) . . . . ?
C29 C30 C31 C32 -178.3(7) . . . . ?
C25 C26 C31 C30 176.4(8) . . . . ?
C27 C26 C31 C30 -4.1(11) . . . . ?
C25 C26 C31 C32 -0.9(11) . . . . ?
C27 C26 C31 C32 178.5(7) . . . . ?
C24 C23 C32 C31 1.1(11) . . . . ?
C21 C23 C32 C31 -176.6(6) . . . . ?
C30 C31 C32 C23 -177.5(8) . . . . ?
C26 C31 C32 C23 -0.1(11) . . . . ?
O5 C34 C35 C36 0.5(17) . . . . ?
C34 C35 C36 C37 -1.0(15) . . . . ?
C35 C36 C37 O5 1.1(12) . . . . ?
C35 C36 C37 C38 174.4(10) . . . . ?
C36 C37 C38 C46 -179.9(9) . . . . ?
O5 C37 C38 C46 -6.9(11) . . . . ?
C36 C37 C38 C39 -1.6(15) . . . . ?
O5 C37 C38 C39 171.4(7) . . . . ?
C46 C38 C39 C40 -0.3(10) . . . . ?
C37 C38 C39 C40 -178.7(7) . . . . ?
C38 C39 C40 N12 1.1(10) . . . . ?
C38 C39 C40 C41 -178.5(6) . . . . ?
N12 C40 C41 N11 1.1(9) . . . . ?
C39 C40 C41 N11 -179.3(6) . . . . ?
N12 C40 C41 C42 -175.6(6) . . . . ?
C39 C40 C41 C42 4.0(11) . . . . ?
N11 C41 C42 C43 1.6(11) . . . . ?
C40 C41 C42 C43 178.0(7) . . . . ?
C41 C42 C43 C44 -0.1(11) . . . . ?
C42 C43 C44 C45 -1.1(12) . . . . ?
C43 C44 C45 N11 0.9(11) . . . . ?
C39 C38 C46 C47 0.5(10) . . . . ?
C37 C38 C46 C47 178.8(7) . . . . ?
C38 C46 C47 N12 -1.4(10) . . . . ?
C38 C46 C47 C48 177.5(7) . . . . ?
N12 C47 C48 N13 -2.6(9) . . . . ?
C46 C47 C48 N13 178.4(7) . . . . ?
N12 C47 C48 C49 177.6(7) . . . . ?
C46 C47 C48 C49 -1.4(12) . . . . ?
N13 C48 C49 C50 2.1(12) . . . . ?
C47 C48 C49 C50 -178.0(7) . . . . ?
C48 C49 C50 C51 -4.1(13) . . . . ?
C49 C50 C51 C52 4.2(13) . . . . ?
C50 C51 C52 N13 -2.2(12) . . . . ?
O7 C53 C54 C56 -98.5(8) . . . . ?
O6 C53 C54 C56 79.8(8) . . . . ?
O7 C53 C54 C55 136.0(7) . . . . ?
O6 C53 C54 C55 -45.7(8) . . . . ?
C53 C54 C56 C57 -67.3(9) . . . . ?
C55 C54 C56 C57 56.8(8) . . . . ?
C53 C54 C56 C65 114.9(7) . . . . ?
C55 C54 C56 C65 -121.0(6) . . . . ?
C65 C56 C57 C58 2.2(11) . . . . ?
C54 C56 C57 C58 -175.7(6) . . . . ?
C56 C57 C58 C59 177.7(8) . . . . ?
C56 C57 C58 C63 -0.9(12) . . . . ?
C63 C58 C59 C60 1.9(14) . . . . ?
C57 C58 C59 C60 -176.7(9) . . . . ?
C58 C59 C60 C61 -1.5(16) . . . . ?
C59 C60 C61 C62 0.8(15) . . . . ?
C59 C60 C61 O8 -179.6(9) . . . . ?
O8 C61 C62 C63 179.9(7) . . . . ?
C60 C61 C62 C63 -0.6(13) . . . . ?
C59 C58 C63 C64 -179.8(7) . . . . ?
C57 C58 C63 C64 -1.2(10) . . . . ?
C59 C58 C63 C62 -1.7(11) . . . . ?
C57 C58 C63 C62 177.0(7) . . . . ?
C61 C62 C63 C64 179.1(7) . . . . ?
C61 C62 C63 C58 1.1(11) . . . . ?
C58 C63 C64 C65 2.0(10) . . . . ?
C62 C63 C64 C65 -176.1(6) . . . . ?
C63 C64 C65 C56 -0.7(10) . . . . ?
C57 C56 C65 C64 -1.4(10) . . . . ?
C54 C56 C65 C64 176.5(6) . . . . ?
C11 C12 N1 C8 -1.5(12) . . . . ?
C11 C12 N1 Cu1 178.8(6) . . . . ?
C9 C8 N1 C12 -0.9(11) . . . . ?
C7 C8 N1 C12 -179.4(6) . . . . ?
C9 C8 N1 Cu1 178.9(5) . . . . ?
C7 C8 N1 Cu1 0.3(8) . . . . ?
C6 C7 N2 C14 2.3(10) . . . . ?
C8 C7 N2 C14 -177.3(6) . . . . ?
C6 C7 N2 Cu1 -172.9(5) . . . . ?
C8 C7 N2 Cu1 7.4(8) . . . . ?
C13 C14 N2 C7 -2.8(10) . . . . ?
C15 C14 N2 C7 176.4(6) . . . . ?
C13 C14 N2 Cu1 172.5(5) . . . . ?
C15 C14 N2 Cu1 -8.3(8) . . . . ?
C18 C19 N3 C15 -0.5(11) . . . . ?
C18 C19 N3 Cu1 174.9(6) . . . . ?
C16 C15 N3 C19 -0.1(11) . . . . ?
C14 C15 N3 C19 -177.2(6) . . . . ?
C16 C15 N3 Cu1 -176.1(6) . . . . ?
C14 C15 N3 Cu1 6.8(8) . . . . ?
C44 C45 N11 C41 0.5(11) . . . . ?
C44 C45 N11 Cu2 178.2(5) . . . . ?
C42 C41 N11 C45 -1.8(10) . . . . ?
C40 C41 N11 C45 -178.6(6) . . . . ?
C42 C41 N11 Cu2 -179.7(5) . . . . ?
C40 C41 N11 Cu2 3.4(7) . . . . ?
C39 C40 N12 C47 -2.1(10) . . . . ?
C41 C40 N12 C47 177.5(6) . . . . ?
C39 C40 N12 Cu2 174.8(5) . . . . ?
C41 C40 N12 Cu2 -5.6(8) . . . . ?
C46 C47 N12 C40 2.3(10) . . . . ?
C48 C47 N12 C40 -176.8(6) . . . . ?
C46 C47 N12 Cu2 -174.6(5) . . . . ?
C48 C47 N12 Cu2 6.3(8) . . . . ?
C49 C48 N13 C52 -0.2(11) . . . . ?
C47 C48 N13 C52 179.9(6) . . . . ?
C49 C48 N13 Cu2 178.0(6) . . . . ?
C47 C48 N13 Cu2 -1.9(8) . . . . ?
C51 C52 N13 C48 0.3(11) . . . . ?
C51 C52 N13 Cu2 -177.7(6) . . . . ?
C2 C1 O1 C4 1.0(10) . . . . ?
C3 C4 O1 C1 -1.1(9) . . . . ?
C5 C4 O1 C1 175.1(7) . . . . ?
O3 C20 O2 Cu1 -4.6(10) . . . . ?
C21 C20 O2 Cu1 174.7(5) . . . . ?
C27 C28 O4 C33 -176.4(8) . . . . ?
C29 C28 O4 C33 1.5(12) . . . . ?
C36 C37 O5 C34 -0.8(12) . . . . ?
C38 C37 O5 C34 -175.5(9) . . . . ?
C35 C34 O5 C37 0.2(15) . . . . ?
O7 C53 O6 Cu2 -4.7(9) . . . . ?
C54 C53 O6 Cu2 177.1(4) . . . . ?
C62 C61 O8 C66 4.2(15) . . . . ?
C60 C61 O8 C66 -175.4(11) . . . . ?

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
C6 H6 O1W 0.93 2.58 3.169(11) 121.8 .
C6 H6 Cl2 0.93 2.88 3.789(8) 165.9 1_545
C9 H9 Cl2 0.93 2.90 3.801(9) 162.3 1_545
C11 H11 Cl1 0.93 2.82 3.506(9) 131.7 1_655
C36 H36 Cl1 0.93 2.83 3.711(10) 157.7 1_565
C39 H39 Cl1 0.93 2.81 3.723(8) 168.4 1_565
C42 H42 Cl1 0.93 2.86 3.761(8) 162.5 1_565
C44 H44 Cl2 0.93 2.92 3.584(8) 129.1 1_455
C49 H49 O2W 0.93 2.57 3.409(10) 150.8 .
O9 H9A Cl2 0.82 2.44 3.189(10) 152.2 1_445
O1W H1WB Cl2 1.00(3) 2.24(5) 3.195(8) 159(11) 1_545
O2W H2WA Cl1 0.98(3) 2.39(3) 3.258(6) 147(4) 1_665
O2W H2WB O3 0.963(19) 1.88(3) 2.726(9) 146(4) 1_655
C6 H6 O1W 0.93 2.58 3.169(11) 121.8 .
C6 H6 Cl2 0.93 2.88 3.789(8) 165.9 1_545
C9 H9 Cl2 0.93 2.90 3.801(9) 162.3 1_545
C11 H11 Cl1 0.93 2.82 3.506(9) 131.7 1_655
C36 H36 Cl1 0.93 2.83 3.711(10) 157.7 1_565
C39 H39 Cl1 0.93 2.81 3.723(8) 168.4 1_565
C42 H42 Cl1 0.93 2.86 3.761(8) 162.5 1_565
C44 H44 Cl2 0.93 2.92 3.584(8) 129.1 1_455
C49 H49 O2W 0.93 2.57 3.409(10) 150.8 .
O9 H9A Cl2 0.82 2.44 3.189(10) 152.2 1_445
O1W H1WB Cl2 1.00(3) 2.24(5) 3.195(8) 159(11) 1_545
O2W H2WA Cl1 0.98(3) 2.39(3) 3.258(6) 147(4) 1_665
O2W H2WB O3 0.963(19) 1.88(3) 2.726(9) 146(4) 1_655

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049

_shelxl_version_number           2012-9

