# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_ml20_twinned
_database_code_depnum_ccdc_archive 'CCDC 1849865'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;Institut de Chimie des Substances Naturelles
France
;
_audit_update_record             
;
2018-06-17 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H30 Cu2 N4 O12, 2(C3 H7 N O), 0.65(C3 H7 N O), 0.60(C3 H7 N O)'
_chemical_formula_sum            'C56.15 H53.15 Cu2 N7.25 O15.65'
_chemical_formula_weight         1206.99

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1139(12)
_cell_length_b                   15.7868(11)
_cell_length_c                   24.2833(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.623(5)
_cell_angle_gamma                90
_cell_volume                     6174.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2389
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.4

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_process_details   'Reqab (Rigaku, 1998)'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 PILT
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_reflns_number            51683
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_av_R_equivalents  0.1802
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.310
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10959
_reflns_number_gt                6030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10946
_refine_ls_number_parameters     770
_refine_ls_number_restraints     671
_refine_ls_R_factor_all          0.2111
_refine_ls_R_factor_gt           0.1381
_refine_ls_wR_factor_ref         0.3977
_refine_ls_wR_factor_gt          0.3461
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.237
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81566(9) 0.81545(9) 0.16946(6) 0.0392(4) Uani 1 1 d . U . . .
Cu2 Cu 0.70794(9) 0.68985(9) 0.16287(6) 0.0395(5) Uani 1 1 d . U . . .
O1 O 0.4796(7) 0.3125(7) 0.1073(6) 0.080(4) Uani 1 1 d . U . . .
O2 O 0.0757(6) 0.1632(6) 0.2453(5) 0.066(3) Uani 1 1 d . U . . .
O1A O 0.8747(6) 0.7404(6) 0.2207(5) 0.054(2) Uani 1 1 d . U . . .
O1B O 0.7396(6) 0.8528(6) 0.2282(4) 0.048(2) Uani 1 1 d . U . . .
O2A O 0.7794(6) 0.6363(6) 0.2210(4) 0.051(2) Uani 1 1 d . U . . .
O2B O 0.6467(6) 0.7473(6) 0.2204(5) 0.052(2) Uani 1 1 d . U . . .
O3A O 1.0411(8) 0.5052(6) 0.4026(5) 0.074(3) Uani 1 1 d . U . . .
O3B O 0.4883(10) 0.9672(7) 0.4071(6) 0.099(5) Uani 1 1 d . U . . .
O4A O 1.2455(6) 0.6248(6) 0.6144(4) 0.051(2) Uani 1 1 d . U . . .
O4B O 0.3698(6) 0.7410(6) 0.6070(5) 0.056(3) Uani 1 1 d . U . . .
O5A O 1.1574(6) 0.7341(6) 0.6056(5) 0.060(3) Uani 1 1 d . U . . .
O5B O 0.2811(6) 0.8521(6) 0.6068(4) 0.054(2) Uani 1 1 d . U . . .
N1 N 0.6208(6) 0.5863(7) 0.1505(5) 0.049(3) Uani 1 1 d . U . . .
N2 N 0.3815(9) 0.3830(9) 0.1547(8) 0.082(4) Uani 1 1 d D U . . .
H2N H 0.367(13) 0.417(11) 0.182(6) 0.099 Uiso 1 1 d D U . . .
N3 N 0.1425(9) 0.1243(9) 0.1683(7) 0.073(4) Uani 1 1 d D U . . .
H3N H 0.152(12) 0.078(7) 0.148(7) 0.088 Uiso 1 1 d D U . . .
N4 N -0.0934(7) -0.0857(7) 0.1835(5) 0.043(2) Uani 1 1 d . U . . .
C1 C 0.5437(8) 0.5964(9) 0.1613(7) 0.053(4) Uani 1 1 d . U . . .
H1 H 0.5257 0.6507 0.1729 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4847(9) 0.5307(9) 0.1566(8) 0.063(4) Uani 1 1 d . U . . .
H2 H 0.4285 0.5400 0.1659 0.076 Uiso 1 1 calc R U . . .
C1A C 0.8469(8) 0.6696(8) 0.2370(6) 0.045(3) Uani 1 1 d . U . . .
C1B C 0.6731(9) 0.8180(9) 0.2412(6) 0.050(3) Uani 1 1 d . U . . .
C3 C 0.5107(9) 0.4517(9) 0.1381(7) 0.055(3) Uani 1 1 d . U . . .
C2A C 0.9000(8) 0.6272(8) 0.2809(6) 0.045(3) Uani 1 1 d . U . . .
C2B C 0.6253(9) 0.8548(8) 0.2854(6) 0.050(3) Uani 1 1 d . U . . .
C4 C 0.5935(9) 0.4430(9) 0.1275(9) 0.069(5) Uani 1 1 d . U . . .
H4 H 0.6147 0.3898 0.1163 0.083 Uiso 1 1 calc R U . . .
C3A C 0.8743(10) 0.5497(10) 0.3046(7) 0.057(4) Uani 1 1 d . U . . .
H3A H 0.8242 0.5240 0.2915 0.068 Uiso 1 1 calc R U . . .
C3B C 0.6504(11) 0.9288(9) 0.3089(6) 0.057(4) Uani 1 1 d . U . . .
H3B H 0.6992 0.9559 0.2966 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6462(9) 0.5118(10) 0.1332(9) 0.073(5) Uani 1 1 d . U . . .
H5 H 0.7029 0.5050 0.1243 0.088 Uiso 1 1 calc R U . . .
C4A C 0.9194(10) 0.5117(10) 0.3453(7) 0.059(4) Uani 1 1 d . U . . .
H4A H 0.8996 0.4613 0.3618 0.070 Uiso 1 1 calc R U . . .
C4B C 0.6047(12) 0.9658(10) 0.3512(7) 0.071(4) Uani 1 1 d . U . . .
H4B H 0.6237 1.0163 0.3686 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4545(10) 0.3757(10) 0.1327(8) 0.064(4) Uani 1 1 d . U . . .
C5A C 0.9942(10) 0.5460(10) 0.3630(7) 0.061(4) Uani 1 1 d . U . . .
C5B C 0.5337(12) 0.9286(9) 0.3666(8) 0.070(4) Uani 1 1 d . U . . .
C7 C 0.3262(9) 0.3125(10) 0.1600(8) 0.069(4) Uani 1 1 d . U . . .
C6A C 1.0234(11) 0.6210(10) 0.3404(8) 0.069(4) Uani 1 1 d . U . . .
H6A H 1.0748 0.6448 0.3527 0.083 Uiso 1 1 calc R U . . .
C6B C 0.5079(13) 0.8526(10) 0.3438(8) 0.078(5) Uani 1 1 d . U . . .
H6B H 0.4594 0.8252 0.3563 0.093 Uiso 1 1 calc R U . . .
C8 C 0.2869(15) 0.2955(15) 0.2076(10) 0.111(8) Uani 1 1 d . U . . .
H8 H 0.3001 0.3295 0.2390 0.133 Uiso 1 1 calc R U . . .
C7A C 0.9748(10) 0.6603(10) 0.2990(7) 0.060(4) Uani 1 1 d . U . . .
H7A H 0.9941 0.7112 0.2829 0.072 Uiso 1 1 calc R U . . .
C7B C 0.5538(11) 0.8171(10) 0.3024(8) 0.069(4) Uani 1 1 d . U . . .
H7B H 0.5354 0.7659 0.2855 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2294(12) 0.2321(13) 0.2131(9) 0.089(6) Uani 1 1 d . U . . .
H9 H 0.2070 0.2189 0.2478 0.107 Uiso 1 1 calc R U . . .
C8A C 1.0742(10) 0.5472(8) 0.4487(6) 0.053(3) Uani 1 1 d . U . . .
C8B C 0.4513(13) 0.9231(10) 0.4485(8) 0.079(5) Uani 1 1 d . U . . .
C10 C 0.2059(10) 0.1892(10) 0.1673(8) 0.070(4) Uani 1 1 d . U . . .
C9A C 1.0432(11) 0.6227(10) 0.4659(7) 0.065(4) Uani 1 1 d . U . . .
H9A H 0.9971 0.6483 0.4472 0.078 Uiso 1 1 calc R U . . .
C9B C 0.4878(14) 0.8555(11) 0.4729(9) 0.090(6) Uani 1 1 d . U . . .
H9B H 0.5371 0.8323 0.4585 0.108 Uiso 1 1 calc R U . . .
C11 C 0.2384(10) 0.2016(11) 0.1171(8) 0.070(4) Uani 1 1 d . U . . .
H11 H 0.2203 0.1680 0.0866 0.084 Uiso 1 1 calc R U . . .
C10A C 1.0817(10) 0.6620(10) 0.5124(7) 0.065(4) Uani 1 1 d . U . . .
H10A H 1.0633 0.7162 0.5239 0.078 Uiso 1 1 calc R U . . .
C10B C 0.4525(11) 0.8195(12) 0.5197(9) 0.085(6) Uani 1 1 d . U . . .
H10B H 0.4801 0.7737 0.5378 0.102 Uiso 1 1 calc R U . . .
C12 C 0.2996(10) 0.2648(10) 0.1103(9) 0.071(4) Uani 1 1 d . U . . .
H12 H 0.3225 0.2759 0.0754 0.085 Uiso 1 1 calc R U . . .
C11A C 1.1456(9) 0.6223(8) 0.5410(6) 0.045(3) Uani 1 1 d . U . . .
C11B C 0.3809(9) 0.8480(9) 0.5395(7) 0.053(3) Uani 1 1 d . U . . .
C13 C 0.0842(10) 0.1175(10) 0.2063(8) 0.066(4) Uani 1 1 d . U . . .
C12A C 1.1751(10) 0.5439(9) 0.5222(6) 0.055(3) Uani 1 1 d . U . . .
H12A H 1.2190 0.5155 0.5416 0.066 Uiso 1 1 calc R U . . .
C12B C 0.3477(13) 0.9228(11) 0.5149(8) 0.080(6) Uani 1 1 d . U . . .
H12B H 0.2991 0.9477 0.5291 0.096 Uiso 1 1 calc R U . . .
C14 C 0.0212(8) 0.0449(9) 0.1956(7) 0.053(3) Uani 1 1 d . U . . .
C13A C 1.1398(11) 0.5092(10) 0.4757(7) 0.065(4) Uani 1 1 d . U . . .
H13A H 1.1612 0.4576 0.4619 0.079 Uiso 1 1 calc R U . . .
C13B C 0.3850(15) 0.9592(13) 0.4710(9) 0.101(8) Uani 1 1 d . U . . .
H13B H 0.3636 1.0107 0.4561 0.121 Uiso 1 1 calc R U . . .
C15 C -0.0588(9) 0.0589(9) 0.2054(7) 0.054(3) Uani 1 1 d . U . . .
H15 H -0.0770 0.1130 0.2173 0.065 Uiso 1 1 calc R U . . .
C14A C 1.1858(8) 0.6642(8) 0.5910(6) 0.045(3) Uani 1 1 d . U . . .
C14B C 0.3423(8) 0.8141(8) 0.5881(6) 0.043(3) Uani 1 1 d . U . . .
C16 C -0.1162(8) -0.0087(8) 0.1976(6) 0.046(3) Uani 1 1 d . U . . .
H16 H -0.1735 0.0020 0.2029 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0120(8) -0.0986(9) 0.1770(6) 0.050(3) Uani 1 1 d . U . . .
H17 H 0.0058 -0.1544 0.1687 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0468(8) -0.0366(9) 0.1816(7) 0.057(4) Uani 1 1 d . U . . .
H18 H 0.1036 -0.0486 0.1754 0.069 Uiso 1 1 calc R U . . .
O101 O 0.1250(13) 0.0437(12) 0.0662(7) 0.132(6) Uani 1 1 d D U . . .
C102 C 0.1285(14) -0.0238(15) 0.0428(9) 0.103(6) Uani 1 1 d D U . . .
H102 H 0.1445 -0.0716 0.0644 0.123 Uiso 1 1 calc R U . . .
N103 N 0.1123(10) -0.0370(12) -0.0098(7) 0.093(4) Uani 1 1 d D U . . .
C104 C 0.106(3) -0.1184(18) -0.0330(13) 0.174(15) Uani 1 1 d D U . . .
H10D H 0.1458 -0.1239 -0.0626 0.261 Uiso 1 1 calc R U . . .
H10E H 0.0495 -0.1270 -0.0481 0.261 Uiso 1 1 calc R U . . .
H10F H 0.1181 -0.1610 -0.0046 0.261 Uiso 1 1 calc R U . . .
C105 C 0.0918(14) 0.0402(17) -0.0437(12) 0.124(7) Uani 1 1 d D U . . .
H10G H 0.0456 0.0274 -0.0694 0.187 Uiso 1 1 calc R U . . .
H10H H 0.1405 0.0571 -0.0643 0.187 Uiso 1 1 calc R U . . .
H10I H 0.0759 0.0866 -0.0193 0.187 Uiso 1 1 calc R U . . .
O201 O 0.2903(19) 0.347(2) 0.3578(14) 0.230(13) Uani 1 1 d D U . . .
C202 C 0.223(2) 0.317(3) 0.366(2) 0.212(16) Uani 1 1 d D U . . .
H202 H 0.2232 0.2708 0.3913 0.254 Uiso 1 1 calc R U . . .
N203 N 0.150(2) 0.337(2) 0.3454(13) 0.150(11) Uani 0.6 1 d D U P . .
C204 C 0.075(3) 0.300(4) 0.360(2) 0.181(16) Uani 0.6 1 d D U P . .
H20A H 0.0841 0.2618 0.3912 0.271 Uiso 0.6 1 calc R U P . .
H20B H 0.0512 0.2685 0.3285 0.271 Uiso 0.6 1 calc R U P . .
H20C H 0.0357 0.3449 0.3703 0.271 Uiso 0.6 1 calc R U P . .
C205 C 0.151(3) 0.408(4) 0.305(3) 0.21(2) Uani 0.6 1 d D U P . .
H20D H 0.1069 0.3993 0.2764 0.309 Uiso 0.6 1 calc R U P . .
H20E H 0.2046 0.4109 0.2874 0.309 Uiso 0.6 1 calc R U P . .
H20F H 0.1403 0.4620 0.3238 0.309 Uiso 0.6 1 calc R U P . .
O301 O 0.2888(15) 0.5174(18) 0.2008(16) 0.166(15) Uani 0.65 1 d D U P . .
C302 C 0.251(2) 0.565(3) 0.1695(19) 0.186(16) Uani 0.65 1 d D U P . .
H302 H 0.2815 0.5871 0.1402 0.223 Uiso 0.65 1 calc R U P . .
N303 N 0.173(2) 0.589(2) 0.1706(17) 0.186(15) Uani 0.65 1 d D U P . .
C304 C 0.134(3) 0.648(3) 0.135(2) 0.200(18) Uani 0.65 1 d D U P . .
H30A H 0.0757 0.6537 0.1452 0.300 Uiso 0.65 1 calc R U P . .
H30B H 0.1620 0.7024 0.1389 0.300 Uiso 0.65 1 calc R U P . .
H30C H 0.1367 0.6277 0.0971 0.300 Uiso 0.65 1 calc R U P . .
C305 C 0.128(3) 0.560(4) 0.221(2) 0.22(2) Uani 0.65 1 d D U P . .
H30D H 0.0703 0.5802 0.2184 0.324 Uiso 0.65 1 calc R U P . .
H30E H 0.1280 0.4977 0.2224 0.324 Uiso 0.65 1 calc R U P . .
H30F H 0.1555 0.5827 0.2539 0.324 Uiso 0.65 1 calc R U P . .
O401 O 0.787(2) 0.344(2) 0.0158(12) 0.223(14) Uani 1 1 d D U . . .
C402 C 0.7810(17) 0.3096(17) 0.0598(12) 0.134(8) Uani 1 1 d D U . . .
H402 H 0.8223 0.3212 0.0875 0.161 Uiso 1 1 calc R U . . .
N403 N 0.7218(13) 0.2576(12) 0.0717(9) 0.120(6) Uani 1 1 d D U . . .
C404 C 0.706(3) 0.230(2) 0.1254(12) 0.179(13) Uani 1 1 d D U . . .
H40A H 0.6516 0.2025 0.1258 0.268 Uiso 1 1 calc R U . . .
H40B H 0.7066 0.2786 0.1505 0.268 Uiso 1 1 calc R U . . .
H40C H 0.7490 0.1895 0.1374 0.268 Uiso 1 1 calc R U . . .
C405 C 0.667(3) 0.232(3) 0.0234(14) 0.211(18) Uani 1 1 d D U . . .
H40D H 0.6474 0.1738 0.0286 0.317 Uiso 1 1 calc R U . . .
H40E H 0.6980 0.2356 -0.0105 0.317 Uiso 1 1 calc R U . . .
H40F H 0.6187 0.2702 0.0208 0.317 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1A 1.947(10) . ?
Cu1 O4A 1.968(9) 4_575 ?
Cu1 O4B 1.983(10) 4_675 ?
Cu1 O1B 1.996(9) . ?
Cu1 N4 2.162(10) 1_665 ?
Cu1 Cu2 2.6370(19) . ?
Cu2 O5B 1.943(9) 4_675 ?
Cu2 O2B 1.957(9) . ?
Cu2 O2A 1.985(10) . ?
Cu2 O5A 1.993(10) 4_575 ?
Cu2 N1 2.170(10) . ?
O1 C6 1.25(2) . ?
O2 C13 1.20(2) . ?
O1A C1A 1.272(16) . ?
O1B C1B 1.253(16) . ?
O2A C1A 1.260(16) . ?
O2B C1B 1.292(16) . ?
O3A C5A 1.366(19) . ?
O3A C8A 1.394(18) . ?
O3B C8B 1.37(2) . ?
O3B C5B 1.382(19) . ?
O4A C14A 1.266(16) . ?
O4A Cu1 1.968(9) 4_676 ?
O4B C14B 1.313(16) . ?
O4B Cu1 1.983(10) 4_576 ?
O5A C14A 1.250(16) . ?
O5A Cu2 1.993(10) 4_676 ?
O5B C14B 1.250(15) . ?
O5B Cu2 1.943(9) 4_576 ?
N1 C1 1.288(17) . ?
N1 C5 1.319(19) . ?
N2 C6 1.31(2) . ?
N2 C7 1.43(2) . ?
N2 H2N 0.89(2) . ?
N3 C13 1.34(2) . ?
N3 C10 1.447(19) . ?
N3 H3N 0.89(2) . ?
N4 C16 1.317(17) . ?
N4 C17 1.341(17) . ?
N4 Cu1 2.162(10) 1_445 ?
C1 C2 1.409(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C1A C2A 1.505(19) . ?
C1B C2B 1.461(19) . ?
C3 C4 1.37(2) . ?
C3 C6 1.507(19) . ?
C2A C7A 1.37(2) . ?
C2A C3A 1.42(2) . ?
C2B C3B 1.36(2) . ?
C2B C7B 1.37(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C3A C4A 1.35(2) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.41(2) . ?
C3B H3B 0.9500 . ?
C5 H5 0.9500 . ?
C4A C5A 1.38(2) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.35(2) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.39(2) . ?
C5B C6B 1.38(2) . ?
C7 C8 1.36(3) . ?
C7 C12 1.48(3) . ?
C6A C7A 1.40(2) . ?
C6A H6A 0.9500 . ?
C6B C7B 1.38(2) . ?
C6B H6B 0.9500 . ?
C8 C9 1.37(2) . ?
C8 H8 0.9500 . ?
C7A H7A 0.9500 . ?
C7B H7B 0.9500 . ?
C9 C10 1.35(3) . ?
C9 H9 0.9500 . ?
C8A C9A 1.36(2) . ?
C8A C13A 1.37(2) . ?
C8B C13B 1.34(3) . ?
C8B C9B 1.35(3) . ?
C10 C11 1.35(2) . ?
C9A C10A 1.42(2) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.41(2) . ?
C9B H9B 0.9500 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9500 . ?
C10A C11A 1.38(2) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.34(2) . ?
C10B H10B 0.9500 . ?
C12 H12 0.9500 . ?
C11A C12A 1.407(19) . ?
C11A C14A 1.51(2) . ?
C11B C12B 1.42(2) . ?
C11B C14B 1.451(19) . ?
C13 C14 1.548(19) . ?
C12A C13A 1.36(2) . ?
C12A H12A 0.9500 . ?
C12B C13B 1.37(2) . ?
C12B H12B 0.9500 . ?
C14 C15 1.34(2) . ?
C14 C18 1.40(2) . ?
C13A H13A 0.9500 . ?
C13B H13B 0.9500 . ?
C15 C16 1.421(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.365(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O101 C102 1.21(2) . ?
C102 N103 1.31(2) . ?
C102 H102 0.9500 . ?
N103 C104 1.41(3) . ?
N103 C105 1.50(3) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
O201 C202 1.21(2) . ?
C202 N203 1.30(2) . ?
C202 H202 0.9500 . ?
N203 C204 1.40(3) . ?
N203 C205 1.50(3) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
O301 C302 1.22(3) . ?
C302 N303 1.30(2) . ?
C302 H302 0.9500 . ?
N303 C304 1.40(3) . ?
N303 C305 1.51(3) . ?
C304 H30A 0.9800 . ?
C304 H30B 0.9800 . ?
C304 H30C 0.9800 . ?
C305 H30D 0.9800 . ?
C305 H30E 0.9800 . ?
C305 H30F 0.9800 . ?
O401 C402 1.21(2) . ?
C402 N403 1.30(2) . ?
C402 H402 0.9500 . ?
N403 C404 1.40(3) . ?
N403 C405 1.51(3) . ?
C404 H40A 0.9800 . ?
C404 H40B 0.9800 . ?
C404 H40C 0.9800 . ?
C405 H40D 0.9800 . ?
C405 H40E 0.9800 . ?
C405 H40F 0.9800 . ?

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
O1A Cu1 O4A 170.8(4) . 4_575 ?
O1A Cu1 O4B 89.9(5) . 4_675 ?
O4A Cu1 O4B 87.2(4) 4_575 4_675 ?
O1A Cu1 O1B 91.3(4) . . ?
O4A Cu1 O1B 89.5(4) 4_575 . ?
O4B Cu1 O1B 166.4(4) 4_675 . ?
O1A Cu1 N4 91.3(4) . 1_665 ?
O4A Cu1 N4 97.7(4) 4_575 1_665 ?
O4B Cu1 N4 97.7(4) 4_675 1_665 ?
O1B Cu1 N4 95.8(4) . 1_665 ?
O1A Cu1 Cu2 83.7(3) . . ?
O4A Cu1 Cu2 87.4(3) 4_575 . ?
O4B Cu1 Cu2 85.3(3) 4_675 . ?
O1B Cu1 Cu2 81.3(3) . . ?
N4 Cu1 Cu2 174.1(3) 1_665 . ?
O5B Cu2 O2B 170.8(4) 4_675 . ?
O5B Cu2 O2A 90.1(4) 4_675 . ?
O2B Cu2 O2A 89.0(4) . . ?
O5B Cu2 O5A 87.7(5) 4_675 4_575 ?
O2B Cu2 O5A 90.8(5) . 4_575 ?
O2A Cu2 O5A 165.9(4) . 4_575 ?
O5B Cu2 N1 92.8(4) 4_675 . ?
O2B Cu2 N1 96.3(4) . . ?
O2A Cu2 N1 97.9(4) . . ?
O5A Cu2 N1 96.1(4) 4_575 . ?
O5B Cu2 Cu1 83.5(3) 4_675 . ?
O2B Cu2 Cu1 87.3(3) . . ?
O2A Cu2 Cu1 84.8(3) . . ?
O5A Cu2 Cu1 81.1(3) 4_575 . ?
N1 Cu2 Cu1 175.5(4) . . ?
C1A O1A Cu1 124.3(9) . . ?
C1B O1B Cu1 126.6(9) . . ?
C1A O2A Cu2 121.4(8) . . ?
C1B O2B Cu2 120.8(8) . . ?
C5A O3A C8A 122.1(12) . . ?
C8B O3B C5B 123.1(12) . . ?
C14A O4A Cu1 118.9(9) . 4_676 ?
C14B O4B Cu1 120.7(8) . 4_576 ?
C14A O5A Cu2 125.7(9) . 4_676 ?
C14B O5B Cu2 126.3(8) . 4_576 ?
C1 N1 C5 119.0(12) . . ?
C1 N1 Cu2 120.2(9) . . ?
C5 N1 Cu2 120.7(9) . . ?
C6 N2 C7 122.4(14) . . ?
C6 N2 H2N 128(10) . . ?
C7 N2 H2N 102(10) . . ?
C13 N3 C10 125.3(15) . . ?
C13 N3 H3N 117(10) . . ?
C10 N3 H3N 116(10) . . ?
C16 N4 C17 116.9(11) . . ?
C16 N4 Cu1 120.9(9) . 1_445 ?
C17 N4 Cu1 122.1(9) . 1_445 ?
N1 C1 C2 123.1(13) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.4(13) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O2A C1A O1A 125.4(13) . . ?
O2A C1A C2A 120.1(11) . . ?
O1A C1A C2A 114.4(12) . . ?
O1B C1B O2B 123.8(12) . . ?
O1B C1B C2B 118.9(12) . . ?
O2B C1B C2B 117.1(12) . . ?
C4 C3 C2 116.9(13) . . ?
C4 C3 C6 119.4(14) . . ?
C2 C3 C6 123.6(13) . . ?
C7A C2A C3A 117.6(13) . . ?
C7A C2A C1A 122.2(12) . . ?
C3A C2A C1A 120.2(12) . . ?
C3B C2B C7B 119.4(14) . . ?
C3B C2B C1B 119.6(13) . . ?
C7B C2B C1B 120.9(13) . . ?
C3 C4 C5 120.0(14) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4A C3A C2A 121.4(14) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C2B C3B C4B 120.5(14) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
N1 C5 C4 122.5(14) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C3A C4A C5A 120.1(14) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C5B C4B C3B 119.2(15) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
O1 C6 N2 125.4(14) . . ?
O1 C6 C3 118.4(14) . . ?
N2 C6 C3 116.1(14) . . ?
O3A C5A C4A 119.7(14) . . ?
O3A C5A C6A 119.4(14) . . ?
C4A C5A C6A 120.9(15) . . ?
C4B C5B C6B 120.9(15) . . ?
C4B C5B O3B 118.5(15) . . ?
C6B C5B O3B 120.6(15) . . ?
C8 C7 N2 122.3(17) . . ?
C8 C7 C12 117.7(14) . . ?
N2 C7 C12 119.3(17) . . ?
C5A C6A C7A 118.1(15) . . ?
C5A C6A H6A 121.0 . . ?
C7A C6A H6A 121.0 . . ?
C5B C6B C7B 118.9(15) . . ?
C5B C6B H6B 120.6 . . ?
C7B C6B H6B 120.6 . . ?
C7 C8 C9 124(2) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C2A C7A C6A 121.8(14) . . ?
C2A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C2B C7B C6B 120.9(15) . . ?
C2B C7B H7B 119.5 . . ?
C6B C7B H7B 119.5 . . ?
C10 C9 C8 118(2) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9A C8A C13A 121.4(14) . . ?
C9A C8A O3A 121.8(14) . . ?
C13A C8A O3A 116.7(13) . . ?
C13B C8B C9B 120.1(17) . . ?
C13B C8B O3B 116.8(15) . . ?
C9B C8B O3B 122.0(16) . . ?
C9 C10 C11 124.2(15) . . ?
C9 C10 N3 121.6(16) . . ?
C11 C10 N3 114.2(15) . . ?
C8A C9A C10A 118.2(14) . . ?
C8A C9A H9A 120.9 . . ?
C10A C9A H9A 120.9 . . ?
C8B C9B C10B 119.6(17) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C10 C11 C12 119.7(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11A C10A C9A 120.5(14) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C11B C10B C9B 121.8(17) . . ?
C11B C10B H10B 119.1 . . ?
C9B C10B H10B 119.1 . . ?
C11 C12 C7 116.8(17) . . ?
C11 C12 H12 121.6 . . ?
C7 C12 H12 121.6 . . ?
C10A C11A C12A 119.4(13) . . ?
C10A C11A C14A 120.2(12) . . ?
C12A C11A C14A 120.3(12) . . ?
C10B C11B C12B 116.4(14) . . ?
C10B C11B C14B 124.1(14) . . ?
C12B C11B C14B 118.9(12) . . ?
O2 C13 N3 126.4(14) . . ?
O2 C13 C14 119.2(14) . . ?
N3 C13 C14 114.4(14) . . ?
C13A C12A C11A 119.0(14) . . ?
C13A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
C13B C12B C11B 120.6(15) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C15 C14 C18 119.3(12) . . ?
C15 C14 C13 118.6(13) . . ?
C18 C14 C13 121.7(12) . . ?
C12A C13A C8A 121.3(15) . . ?
C12A C13A H13A 119.3 . . ?
C8A C13A H13A 119.3 . . ?
C8B C13B C12B 120.8(17) . . ?
C8B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C14 C15 C16 118.7(13) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
O5A C14A O4A 125.9(13) . . ?
O5A C14A C11A 117.5(12) . . ?
O4A C14A C11A 116.5(11) . . ?
O5B C14B O4B 123.8(12) . . ?
O5B C14B C11B 118.6(12) . . ?
O4B C14B C11B 117.4(11) . . ?
N4 C16 C15 122.8(12) . . ?
N4 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N4 C17 C18 124.1(13) . . ?
N4 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C14 118.1(13) . . ?
C17 C18 H18 121.0 . . ?
C14 C18 H18 121.0 . . ?
O101 C102 N103 126(2) . . ?
O101 C102 H102 117.0 . . ?
N103 C102 H102 117.0 . . ?
C102 N103 C104 123(2) . . ?
C102 N103 C105 116.0(19) . . ?
C104 N103 C105 121(2) . . ?
N103 C104 H10D 109.5 . . ?
N103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
N103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
N103 C105 H10G 109.5 . . ?
N103 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
N103 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
O201 C202 N203 130(3) . . ?
O201 C202 H202 115.1 . . ?
N203 C202 H202 115.1 . . ?
C202 N203 C204 125(3) . . ?
C202 N203 C205 115(2) . . ?
C204 N203 C205 120(3) . . ?
N203 C204 H20A 109.5 . . ?
N203 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
N203 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
N203 C205 H20D 109.5 . . ?
N203 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
N203 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
O301 C302 N303 129(3) . . ?
O301 C302 H302 115.4 . . ?
N303 C302 H302 115.4 . . ?
C302 N303 C304 126(3) . . ?
C302 N303 C305 114(2) . . ?
C304 N303 C305 118(2) . . ?
N303 C304 H30A 109.5 . . ?
N303 C304 H30B 109.5 . . ?
H30A C304 H30B 109.5 . . ?
N303 C304 H30C 109.5 . . ?
H30A C304 H30C 109.5 . . ?
H30B C304 H30C 109.5 . . ?
N303 C305 H30D 109.5 . . ?
N303 C305 H30E 109.5 . . ?
H30D C305 H30E 109.5 . . ?
N303 C305 H30F 109.5 . . ?
H30D C305 H30F 109.5 . . ?
H30E C305 H30F 109.5 . . ?
O401 C402 N403 124(3) . . ?
O401 C402 H402 118.0 . . ?
N403 C402 H402 118.0 . . ?
C402 N403 C404 124(2) . . ?
C402 N403 C405 115(2) . . ?
C404 N403 C405 121(2) . . ?
N403 C404 H40A 109.5 . . ?
N403 C404 H40B 109.5 . . ?
H40A C404 H40B 109.5 . . ?
N403 C404 H40C 109.5 . . ?
H40A C404 H40C 109.5 . . ?
H40B C404 H40C 109.5 . . ?
N403 C405 H40D 109.5 . . ?
N403 C405 H40E 109.5 . . ?
H40D C405 H40E 109.5 . . ?
N403 C405 H40F 109.5 . . ?
H40D C405 H40F 109.5 . . ?
H40E C405 H40F 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
C5 N1 C1 C2 1(3) . . . . ?
Cu2 N1 C1 C2 -176.9(13) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
Cu2 O2A C1A O1A 3(2) . . . . ?
Cu2 O2A C1A C2A -179.6(9) . . . . ?
Cu1 O1A C1A O2A 3(2) . . . . ?
Cu1 O1A C1A C2A -174.1(9) . . . . ?
Cu1 O1B C1B O2B 5(2) . . . . ?
Cu1 O1B C1B C2B -179.8(10) . . . . ?
Cu2 O2B C1B O1B -3(2) . . . . ?
Cu2 O2B C1B C2B -177.7(10) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C1 C2 C3 C6 178.3(17) . . . . ?
O2A C1A C2A C7A 178.8(15) . . . . ?
O1A C1A C2A C7A -4(2) . . . . ?
O2A C1A C2A C3A 0(2) . . . . ?
O1A C1A C2A C3A 177.2(14) . . . . ?
O1B C1B C2B C3B 5(2) . . . . ?
O2B C1B C2B C3B 179.8(15) . . . . ?
O1B C1B C2B C7B -177.6(15) . . . . ?
O2B C1B C2B C7B -2(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C6 C3 C4 C5 -178.8(19) . . . . ?
C7A C2A C3A C4A 3(2) . . . . ?
C1A C2A C3A C4A -177.8(15) . . . . ?
C7B C2B C3B C4B 2(3) . . . . ?
C1B C2B C3B C4B 179.4(16) . . . . ?
C1 N1 C5 C4 -2(3) . . . . ?
Cu2 N1 C5 C4 176.6(16) . . . . ?
C3 C4 C5 N1 2(3) . . . . ?
C2A C3A C4A C5A -3(3) . . . . ?
C2B C3B C4B C5B -3(3) . . . . ?
C7 N2 C6 O1 11(3) . . . . ?
C7 N2 C6 C3 -170.7(18) . . . . ?
C4 C3 C6 O1 -16(3) . . . . ?
C2 C3 C6 O1 168.2(18) . . . . ?
C4 C3 C6 N2 165.4(19) . . . . ?
C2 C3 C6 N2 -10(3) . . . . ?
C8A O3A C5A C4A -131.2(17) . . . . ?
C8A O3A C5A C6A 50(2) . . . . ?
C3A C4A C5A O3A -177.2(16) . . . . ?
C3A C4A C5A C6A 2(3) . . . . ?
C3B C4B C5B C6B 4(3) . . . . ?
C3B C4B C5B O3B -178.1(17) . . . . ?
C8B O3B C5B C4B -139(2) . . . . ?
C8B O3B C5B C6B 39(3) . . . . ?
C6 N2 C7 C8 133(2) . . . . ?
C6 N2 C7 C12 -57(3) . . . . ?
O3A C5A C6A C7A 178.4(16) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
C4B C5B C6B C7B -4(3) . . . . ?
O3B C5B C6B C7B 178.3(18) . . . . ?
N2 C7 C8 C9 175(2) . . . . ?
C12 C7 C8 C9 6(4) . . . . ?
C3A C2A C7A C6A -2(3) . . . . ?
C1A C2A C7A C6A 179.1(15) . . . . ?
C5A C6A C7A C2A 1(3) . . . . ?
C3B C2B C7B C6B -1(3) . . . . ?
C1B C2B C7B C6B -179.1(17) . . . . ?
C5B C6B C7B C2B 2(3) . . . . ?
C7 C8 C9 C10 -6(4) . . . . ?
C5A O3A C8A C9A 20(2) . . . . ?
C5A O3A C8A C13A -159.8(16) . . . . ?
C5B O3B C8B C13B -154(2) . . . . ?
C5B O3B C8B C9B 38(3) . . . . ?
C8 C9 C10 C11 4(3) . . . . ?
C8 C9 C10 N3 -177(2) . . . . ?
C13 N3 C10 C9 22(3) . . . . ?
C13 N3 C10 C11 -158.2(19) . . . . ?
C13A C8A C9A C10A 1(3) . . . . ?
O3A C8A C9A C10A -178.5(15) . . . . ?
C13B C8B C9B C10B 4(4) . . . . ?
O3B C8B C9B C10B 172(2) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
N3 C10 C11 C12 178.5(16) . . . . ?
C8A C9A C10A C11A -4(3) . . . . ?
C8B C9B C10B C11B 3(4) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
C8 C7 C12 C11 -3(3) . . . . ?
N2 C7 C12 C11 -173.6(16) . . . . ?
C9A C10A C11A C12A 3(2) . . . . ?
C9A C10A C11A C14A -179.3(15) . . . . ?
C9B C10B C11B C12B -7(3) . . . . ?
C9B C10B C11B C14B -179.0(19) . . . . ?
C10 N3 C13 O2 -1(3) . . . . ?
C10 N3 C13 C14 176.8(17) . . . . ?
C10A C11A C12A C13A 0(2) . . . . ?
C14A C11A C12A C13A -177.5(14) . . . . ?
C10B C11B C12B C13B 4(3) . . . . ?
C14B C11B C12B C13B 176(2) . . . . ?
O2 C13 C14 C15 38(3) . . . . ?
N3 C13 C14 C15 -139.8(17) . . . . ?
O2 C13 C14 C18 -135.5(19) . . . . ?
N3 C13 C14 C18 47(2) . . . . ?
C11A C12A C13A C8A -3(3) . . . . ?
C9A C8A C13A C12A 2(3) . . . . ?
O3A C8A C13A C12A -178.2(15) . . . . ?
C9B C8B C13B C12B -8(4) . . . . ?
O3B C8B C13B C12B -175(2) . . . . ?
C11B C12B C13B C8B 3(4) . . . . ?
C18 C14 C15 C16 -4(3) . . . . ?
C13 C14 C15 C16 -177.5(15) . . . . ?
Cu2 O5A C14A O4A 9(2) 4_676 . . . ?
Cu2 O5A C14A C11A -170.9(9) 4_676 . . . ?
Cu1 O4A C14A O5A -12.5(19) 4_676 . . . ?
Cu1 O4A C14A C11A 167.4(9) 4_676 . . . ?
C10A C11A C14A O5A 2(2) . . . . ?
C12A C11A C14A O5A 179.4(13) . . . . ?
C10A C11A C14A O4A -178.3(14) . . . . ?
C12A C11A C14A O4A -0.5(19) . . . . ?
Cu2 O5B C14B O4B -5(2) 4_576 . . . ?
Cu2 O5B C14B C11B 168.9(10) 4_576 . . . ?
Cu1 O4B C14B O5B -1.2(19) 4_576 . . . ?
Cu1 O4B C14B C11B -175.1(10) 4_576 . . . ?
C10B C11B C14B O5B 171.3(17) . . . . ?
C12B C11B C14B O5B 0(2) . . . . ?
C10B C11B C14B O4B -14(2) . . . . ?
C12B C11B C14B O4B 174.1(16) . . . . ?
C17 N4 C16 C15 1(2) . . . . ?
Cu1 N4 C16 C15 -177.7(11) 1_445 . . . ?
C14 C15 C16 N4 3(2) . . . . ?
C16 N4 C17 C18 -3(2) . . . . ?
Cu1 N4 C17 C18 175.1(13) 1_445 . . . ?
N4 C17 C18 C14 2(3) . . . . ?
C15 C14 C18 C17 2(3) . . . . ?
C13 C14 C18 C17 175.0(16) . . . . ?
O101 C102 N103 C104 -171(3) . . . . ?
O101 C102 N103 C105 3(3) . . . . ?
O201 C202 N203 C204 -176(5) . . . . ?
O201 C202 N203 C205 1(8) . . . . ?
O301 C302 N303 C304 176(4) . . . . ?
O301 C302 N303 C305 6(7) . . . . ?
O401 C402 N403 C404 -168(4) . . . . ?
O401 C402 N403 C405 9(5) . . . . ?

_refine_diff_density_max         2.228
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.149

