# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_1_cul88n
_database_code_depnum_ccdc_archive 'CCDC 2290069'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
########################################################### 

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu6 (C96 H136 N24) 2(OH) 2(H2 O)], 10(N O3), 7.5(H2 O)'
_chemical_formula_sum            'C96 H157 Cu6 N34 O41.50'
_chemical_formula_weight         2832.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.445(3)
_cell_length_b                   14.703(3)
_cell_length_c                   15.916(3)
_cell_angle_alpha                108.45(2)
_cell_angle_beta                 93.03(2)
_cell_angle_gamma                103.86(2)
_cell_volume                     3082.7(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71012
_cell_measurement_theta_min      2.9200
_cell_measurement_theta_max      74.4710


_exptl_crystal_description       column
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1477
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.948
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09237
_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'omega scan'

_diffrn_reflns_number            124554
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         75.787
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12402
_reflns_number_gt                11308
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1015P)²+3.9527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12402
_refine_ls_number_parameters     1127
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.068
_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 0.86308(3) 0.63784(3) 0.35012(3) 0.03328(13) Uani 1 1 d . . . . .
Cu2 Cu 0.82047(3) 0.41275(3) 0.21303(3) 0.03634(13) Uani 1 1 d . . . . .
Cu3 Cu 0.34756(3) 0.15512(3) 0.23438(3) 0.03536(13) Uani 1 1 d . . . . .
O1 O 0.97893(18) 0.55403(18) 0.29871(19) 0.0501(6) Uani 1 1 d D . . . .
H1A H 1.019390 0.556165 0.262908 0.075 Uiso 1 1 d DR U . . .
H1B H 1.004756 0.547278 0.344117 0.075 Uiso 1 1 d DR U . . .
O2 O 0.77863(15) 0.50736(15) 0.30446(13) 0.0332(4) Uani 1 1 d D . . . .
H2 H 0.773(3) 0.483(2) 0.3459(16) 0.041(10) Uiso 1 1 d D . . . .
N1 N 0.95660(19) 0.76443(19) 0.40374(18) 0.0379(6) Uani 1 1 d . . . . .
N2 N 0.8679(2) 0.68701(19) 0.23807(18) 0.0383(6) Uani 1 1 d . . . . .
H2A H 0.820985 0.728178 0.245279 0.046 Uiso 1 1 calc R U . . .
N3 N 0.7533(2) 0.4402(2) 0.10950(17) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.685451 0.397923 0.098890 0.047 Uiso 1 1 calc R U . . .
N4 N 0.8763(2) 0.33692(19) 0.11710(17) 0.0383(6) Uani 1 1 d . . . . .
N5 N 0.87453(18) 0.32932(18) 0.27868(17) 0.0343(5) Uani 1 1 d . . . . .
H5 H 0.895077 0.369371 0.343551 0.041 Uiso 1 1 calc R U . . .
N6 N 0.65469(17) 0.28488(19) 0.25182(17) 0.0335(5) Uani 1 1 d D . . . .
H6 H 0.637(3) 0.238(2) 0.1887(9) 0.052(11) Uiso 1 1 d D . . . .
N7 N 0.40998(17) 0.29480(18) 0.22670(15) 0.0309(5) Uani 1 1 d . . . . .
N8 N 0.22984(18) 0.17715(19) 0.15736(17) 0.0362(5) Uani 1 1 d . . . . .
H8 H 0.166092 0.145723 0.171799 0.043 Uiso 1 1 calc R U . . .
N9 N 0.3749(2) 0.0707(2) 0.11002(19) 0.0449(7) Uani 1 1 d . . . . .
H9 H 0.420715 0.113777 0.084234 0.054 Uiso 1 1 calc R U . A 1
N10 N 0.3382(5) 0.0267(5) 0.2480(4) 0.0410(14) Uani 0.456(5) 1 d D U P B 1
N11 N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.456(5) 1 d D U P B 1
H11N H 0.375434 0.205398 0.399712 0.061 Uiso 0.456(5) 1 calc R U P B 1
C36 C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.456(5) 1 d D U P B 1
H36A H 0.483936 0.013323 0.135809 0.069 Uiso 0.456(5) 1 calc R U P B 1
H36B H 0.398619 -0.066300 0.060973 0.069 Uiso 0.456(5) 1 calc R U P B 1
C37 C 0.3675(6) -0.0447(5) 0.1883(5) 0.0491(17) Uani 0.456(5) 1 d D U P B 1
C38 C 0.3549(8) -0.1383(6) 0.1916(7) 0.0602(19) Uani 0.456(5) 1 d D U P B 1
H38 H 0.373149 -0.188520 0.146802 0.072 Uiso 0.456(5) 1 calc R U P B 1
C39 C 0.3143(10) -0.1568(7) 0.2632(9) 0.090(4) Uani 0.456(5) 1 d D . P B 1
H39 H 0.306016 -0.220316 0.269374 0.108 Uiso 0.456(5) 1 calc R U P B 1
C40 C 0.2852(8) -0.0827(7) 0.3265(7) 0.073(2) Uani 0.456(5) 1 d D U P B 1
H40 H 0.257400 -0.095222 0.375882 0.087 Uiso 0.456(5) 1 calc R U P B 1
C41 C 0.2975(7) 0.0094(6) 0.3163(6) 0.0505(16) Uani 0.456(5) 1 d D U P B 1
C42 C 0.2684(6) 0.0969(4) 0.3754(6) 0.0428(14) Uani 0.456(5) 1 d D U P B 1
H42A H 0.197514 0.083016 0.363756 0.051 Uiso 0.456(5) 1 calc R U P B 1
H42B H 0.285404 0.103407 0.438525 0.051 Uiso 0.456(5) 1 calc R U P B 1
N10X N 0.3916(7) 0.0589(7) 0.2723(5) 0.0399(15) Uani 0.317(5) 1 d D U P B 2
N11X N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.317(5) 1 d D U P B 2
H11X H 0.247187 0.136799 0.352462 0.061 Uiso 0.317(5) 1 calc R U P B 2
C36X C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.317(5) 1 d D U P B 2
H36C H 0.478509 -0.002177 0.100963 0.069 Uiso 0.317(5) 1 calc R U P B 2
H36D H 0.371662 -0.074927 0.077322 0.069 Uiso 0.317(5) 1 calc R U P B 2
C37X C 0.4181(9) -0.0136(7) 0.2108(4) 0.0486(18) Uani 0.317(5) 1 d D U P B 2
C38X C 0.4482(11) -0.0815(10) 0.2389(8) 0.059(2) Uani 0.317(5) 1 d D U P B 2
H38X H 0.469863 -0.132046 0.197819 0.070 Uiso 0.317(5) 1 calc R U P B 2
C39X C 0.4476(14) -0.0773(12) 0.3268(9) 0.085(4) Uani 0.317(5) 1 d D U P B 2
H39X H 0.464668 -0.127832 0.344252 0.102 Uiso 0.317(5) 1 calc R U P B 2
C40X C 0.4224(12) -0.0005(10) 0.3906(9) 0.074(2) Uani 0.317(5) 1 d D U P B 2
H40X H 0.425676 0.005896 0.452015 0.088 Uiso 0.317(5) 1 calc R U P B 2
C41X C 0.3922(10) 0.0657(8) 0.3575(6) 0.0480(18) Uani 0.317(5) 1 d D U P B 2
C42X C 0.3639(7) 0.1533(7) 0.4174(5) 0.0399(16) Uani 0.317(5) 1 d D U P B 2
H42C H 0.324857 0.133266 0.461101 0.048 Uiso 0.317(5) 1 calc R U P B 2
H42D H 0.422194 0.206740 0.450918 0.048 Uiso 0.317(5) 1 calc R U P B 2
N10Y N 0.3674(11) 0.0433(9) 0.2631(7) 0.0402(16) Uani 0.229(5) 1 d D U P B 3
N11Y N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.229(5) 1 d D U P B 3
H11Y H 0.379089 0.223741 0.390537 0.061 Uiso 0.229(5) 1 calc R U P B 3
C36Y C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.229(5) 1 d D U P B 3
H36E H 0.482943 0.005568 0.114326 0.069 Uiso 0.229(5) 1 calc R U P B 3
H36F H 0.381140 -0.072658 0.068645 0.069 Uiso 0.229(5) 1 calc R U P B 3
C37Y C 0.3984(13) -0.0275(9) 0.2043(6) 0.0488(19) Uani 0.229(5) 1 d D U P B 3
C38Y C 0.4077(17) -0.1095(12) 0.2229(11) 0.059(2) Uiso 0.229(5) 1 d D U P B 3
H38Y H 0.426147 -0.160930 0.179608 0.071 Uiso 0.229(5) 1 calc R U P B 3
C39Y C 0.390(2) -0.1172(16) 0.3051(12) 0.086(4) Uiso 0.229(5) 1 d D U P B 3
H39Y H 0.403590 -0.170040 0.321274 0.103 Uiso 0.229(5) 1 calc R U P B 3
C40Y C 0.3526(17) -0.0475(12) 0.3646(12) 0.075(2) Uiso 0.229(5) 1 d D U P B 3
H40Y H 0.333225 -0.054865 0.418762 0.090 Uiso 0.229(5) 1 calc R U P B 3
C41Y C 0.3452(16) 0.0331(11) 0.3401(9) 0.0489(18) Uiso 0.229(5) 1 d D U P B 3
C42Y C 0.3126(14) 0.1154(9) 0.4034(8) 0.0428(16) Uiso 0.229(5) 1 d D U P B 3
H42E H 0.247612 0.088385 0.416808 0.051 Uiso 0.229(5) 1 calc R U P B 3
H42F H 0.357359 0.145314 0.460278 0.051 Uiso 0.229(5) 1 calc R U P B 3
N12 N 0.16578(18) 0.33058(19) 0.51701(16) 0.0346(5) Uani 1 1 d . . . . .
H12 H 0.183213 0.393891 0.503280 0.042 Uiso 1 1 calc R U . . .
C1 C 0.9777(2) 0.8023(2) 0.4930(2) 0.0397(7) Uani 1 1 d . . . . .
C2 C 1.0439(3) 0.8943(3) 0.5332(3) 0.0529(9) Uani 1 1 d . . . . .
H2B H 1.057816 0.922893 0.596507 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0888(3) 0.9432(3) 0.4798(3) 0.0666(13) Uani 1 1 d . . . . .
H3A H 1.136116 1.005209 0.506239 0.080 Uiso 1 1 calc R U . . .
C4 C 1.0658(3) 0.9031(3) 0.3878(3) 0.0664(13) Uani 1 1 d . . . . .
H4 H 1.096465 0.937034 0.350724 0.080 Uiso 1 1 calc R U . . .
C5 C 0.9969(3) 0.8118(3) 0.3507(3) 0.0464(8) Uani 1 1 d . . . . .
C6 C 0.9643(3) 0.7596(3) 0.2524(3) 0.0479(8) Uani 1 1 d . . . . .
H6A H 0.960181 0.808980 0.223046 0.057 Uiso 1 1 calc R U . . .
H6B H 1.011443 0.724171 0.225355 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8445(3) 0.6198(3) 0.1432(2) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.895049 0.583416 0.128364 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8356(3) 0.6748(3) 0.0762(3) 0.0580(10) Uani 1 1 d . . . . .
H8A H 0.872002 0.745925 0.102316 0.070 Uiso 1 1 calc R U . . .
H8B H 0.860320 0.644079 0.020269 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7296(3) 0.6641(3) 0.0585(3) 0.0583(10) Uani 1 1 d . . . . .
H9A H 0.713080 0.674907 0.001882 0.070 Uiso 1 1 calc R U . . .
H9B H 0.708709 0.711705 0.108046 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6837(3) 0.5567(3) 0.0522(2) 0.0482(8) Uani 1 1 d . . . . .
H10A H 0.687253 0.509297 -0.006933 0.058 Uiso 1 1 calc R U . . .
H10B H 0.615515 0.546878 0.062217 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7450(2) 0.5435(2) 0.1274(2) 0.0381(7) Uani 1 1 d . . . . .
H11 H 0.714448 0.562420 0.182980 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7934(3) 0.4001(3) 0.0247(2) 0.0492(8) Uani 1 1 d . . . . .
H12A H 0.739854 0.365072 -0.025313 0.059 Uiso 1 1 calc R U . . .
H12B H 0.835373 0.455950 0.010937 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8496(3) 0.3301(2) 0.0326(2) 0.0435(7) Uani 1 1 d . . . . .
C14 C 0.8794(3) 0.2648(3) -0.0377(2) 0.0488(8) Uani 1 1 d . . . . .
H14 H 0.860240 0.258439 -0.097803 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9375(3) 0.2091(3) -0.0190(3) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.957139 0.163032 -0.066555 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9670(2) 0.2206(2) 0.0689(3) 0.0455(8) Uani 1 1 d . . . . .
H16 H 1.008332 0.184134 0.082436 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9351(2) 0.2861(2) 0.1363(2) 0.0395(7) Uani 1 1 d . . . . .
C18 C 0.9603(2) 0.3103(2) 0.2348(2) 0.0395(7) Uani 1 1 d . . . . .
H18A H 0.977833 0.253974 0.246627 0.047 Uiso 1 1 calc R U . . .
H18B H 1.015903 0.370009 0.258913 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8050(2) 0.2335(2) 0.2687(2) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.790615 0.192436 0.203714 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8389(2) 0.1724(3) 0.3197(3) 0.0442(7) Uani 1 1 d . . . . .
H20A H 0.872117 0.215723 0.380194 0.053 Uiso 1 1 calc R U . . .
H20B H 0.883542 0.136932 0.287156 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7466(3) 0.0982(3) 0.3253(3) 0.0580(10) Uani 1 1 d . . . . .
H21A H 0.741127 0.030923 0.282482 0.070 Uiso 1 1 calc R U . . .
H21B H 0.746680 0.094667 0.386379 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6633(2) 0.1373(3) 0.3018(3) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.617970 0.138450 0.346412 0.054 Uiso 1 1 calc R U . . .
H22B H 0.627825 0.094781 0.241932 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7102(2) 0.2435(2) 0.3029(2) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.724898 0.289107 0.366565 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5658(2) 0.2931(3) 0.2895(2) 0.0375(6) Uani 1 1 d . . . . .
H24A H 0.582466 0.332857 0.354012 0.045 Uiso 1 1 calc R U . . .
H24B H 0.527123 0.225613 0.284252 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5051(2) 0.3398(2) 0.24617(19) 0.0333(6) Uani 1 1 d . . . . .
C26 C 0.5437(2) 0.4292(2) 0.2323(2) 0.0384(7) Uani 1 1 d . . . . .
H26 H 0.611136 0.459425 0.244921 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4825(2) 0.4733(2) 0.1997(2) 0.0437(7) Uani 1 1 d . . . . .
H27 H 0.507556 0.534756 0.190447 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3844(2) 0.4274(2) 0.1807(2) 0.0408(7) Uani 1 1 d . . . . .
H28 H 0.341376 0.456788 0.158423 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3504(2) 0.3378(2) 0.19488(19) 0.0326(6) Uani 1 1 d . . . . .
C30 C 0.2437(2) 0.2846(2) 0.1783(2) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.213883 0.311105 0.232113 0.044 Uiso 1 1 calc R U . . .
H30B H 0.211909 0.296792 0.127835 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2409(2) 0.1254(2) 0.0639(2) 0.0381(7) Uani 1 1 d . . . . .
H31 H 0.289425 0.172543 0.044158 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1517(2) 0.0803(3) -0.0072(2) 0.0443(7) Uani 1 1 d . . . . .
H32A H 0.131309 0.132346 -0.024454 0.053 Uiso 1 1 calc R U . . .
H32B H 0.097326 0.042016 0.013783 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1885(3) 0.0113(3) -0.0855(2) 0.0511(9) Uani 1 1 d . . . . .
H33A H 0.213728 0.046944 -0.126384 0.061 Uiso 1 1 calc R U . . .
H33B H 0.135649 -0.048194 -0.119946 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2696(3) -0.0196(3) -0.0431(2) 0.0488(8) Uani 1 1 d . . . . .
H34A H 0.252394 -0.092589 -0.056616 0.059 Uiso 1 1 calc R U . . .
H34B H 0.330980 0.000914 -0.065705 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2779(2) 0.0354(2) 0.0577(2) 0.0411(7) Uani 1 1 d . . . . .
H35 H 0.233991 -0.008181 0.084413 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2805(2) 0.2782(2) 0.4097(2) 0.0380(7) Uani 1 1 d . . . . .
H43 H 0.226048 0.280623 0.369704 0.046 Uiso 1 1 calc R U . B 1
C44 C 0.3608(4) 0.3732(3) 0.4288(3) 0.0705(14) Uani 1 1 d . . . . .
H44A H 0.341091 0.416842 0.399214 0.085 Uiso 1 1 calc R U . . .
H44B H 0.419509 0.357320 0.406019 0.085 Uiso 1 1 calc R U . . .
C45 C 0.3806(3) 0.4257(3) 0.5310(2) 0.0555(10) Uani 1 1 d . . . . .
H45A H 0.450672 0.452079 0.551855 0.067 Uiso 1 1 calc R U . . .
H45B H 0.350291 0.481374 0.549135 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3360(2) 0.3453(3) 0.5690(2) 0.0432(7) Uani 1 1 d . . . . .
H46A H 0.319043 0.374776 0.629248 0.052 Uiso 1 1 calc R U . . .
H46B H 0.380642 0.304644 0.572900 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2460(2) 0.2828(2) 0.50223(19) 0.0348(6) Uani 1 1 d . . . . .
H47 H 0.225827 0.214375 0.506049 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0733(2) 0.2643(2) 0.4603(2) 0.0399(7) Uani 1 1 d . . . . .
H48A H 0.031998 0.305299 0.448958 0.048 Uiso 1 1 calc R U . . .
H48B H 0.086730 0.223695 0.401930 0.048 Uiso 1 1 calc R U . . .
N1A N 0.5280(8) 0.2167(11) 0.0193(11) 0.0624(15) Uani 0.518(10) 1 d D U P C 1
O1A O 0.5993(6) 0.2751(7) 0.0078(5) 0.081(2) Uani 0.518(10) 1 d D U P C 1
O2A O 0.5445(5) 0.1658(7) 0.0673(5) 0.0584(17) Uani 0.518(10) 1 d D U P C 1
O3A O 0.4454(10) 0.1998(17) -0.0160(19) 0.064(4) Uani 0.518(10) 1 d D U P C 1
N1X N 0.5255(9) 0.2325(12) 0.0107(13) 0.0634(16) Uani 0.482(10) 1 d D U P C 2
O1X O 0.5623(7) 0.3132(7) 0.0015(6) 0.078(2) Uani 0.482(10) 1 d D U P C 2
O2X O 0.5731(7) 0.2045(8) 0.0628(6) 0.0683(18) Uani 0.482(10) 1 d D U P C 2
O3X O 0.4480(11) 0.1766(17) -0.031(2) 0.063(4) Uani 0.482(10) 1 d D U P C 2
N2A N 1.1167(6) 0.5297(5) 0.1456(5) 0.0672(14) Uani 0.603(6) 1 d D U P D 1
O4A O 1.1294(9) 0.6108(8) 0.2123(7) 0.077(2) Uani 0.603(6) 1 d D U P D 1
O5A O 1.0434(4) 0.4962(5) 0.0924(5) 0.092(2) Uani 0.603(6) 1 d D . P D 1
O6A O 1.1865(5) 0.4928(5) 0.1341(5) 0.0838(15) Uani 0.603(6) 1 d D U P D 1
N2X N 1.1664(8) 0.5543(8) 0.1776(9) 0.0712(15) Uani 0.397(6) 1 d D U P D 2
O4X O 1.1124(14) 0.6142(12) 0.1933(12) 0.076(3) Uani 0.397(6) 1 d D U P D 2
O5X O 1.1345(8) 0.4654(7) 0.1613(8) 0.086(2) Uani 0.397(6) 1 d D U P D 2
O6X O 1.2522(6) 0.5867(8) 0.1689(6) 0.082(3) Uani 0.397(6) 1 d D . P D 2
N3A N 0.7123(7) 0.8338(7) 0.3389(6) 0.0726(17) Uani 0.634(9) 1 d D U P E 1
O7A O 0.7991(6) 0.8510(7) 0.3623(7) 0.0815(19) Uani 0.634(9) 1 d D U P E 1
O8A O 0.6621(6) 0.8769(5) 0.3882(5) 0.098(2) Uani 0.634(9) 1 d D U P E 1
O9A O 0.6823(11) 0.7649(7) 0.2639(7) 0.0797(19) Uani 0.634(9) 1 d D U P E 1
N3X N 0.6857(11) 0.8166(13) 0.3168(13) 0.0747(18) Uani 0.366(9) 1 d D U P E 2
O7X O 0.7646(11) 0.8533(13) 0.3641(11) 0.076(2) Uani 0.366(9) 1 d D U P E 2
O8X O 0.6212(10) 0.8587(10) 0.3223(9) 0.102(3) Uani 0.366(9) 1 d D U P E 2
O9X O 0.6731(19) 0.7334(11) 0.2551(13) 0.075(3) Uani 0.366(9) 1 d D U P E 2
N4A N 0.8857(9) 0.4709(8) 0.5318(5) 0.0521(10) Uani 0.623(8) 1 d D U P F 1
O10A O 0.8804(6) 0.5430(5) 0.5966(4) 0.0568(14) Uani 0.623(8) 1 d D U P F 1
O11A O 0.9357(4) 0.4148(4) 0.5359(4) 0.0622(13) Uani 0.623(8) 1 d D U P F 1
O12A O 0.8440(5) 0.4605(4) 0.4553(3) 0.0569(12) Uani 0.623(8) 1 d D U P F 1
N4X N 0.8740(14) 0.4631(13) 0.5171(9) 0.0526(12) Uani 0.377(8) 1 d D U P F 2
O10X O 0.9015(10) 0.5202(9) 0.5957(7) 0.0605(19) Uani 0.377(8) 1 d D U P F 2
O11X O 0.9138(8) 0.3959(7) 0.4893(8) 0.069(2) Uani 0.377(8) 1 d D U P F 2
O12X O 0.7949(7) 0.4612(6) 0.4761(5) 0.0539(18) Uani 0.377(8) 1 d D U P F 2
N5A N 0.0366(9) 0.0315(11) 0.2223(10) 0.0418(11) Uani 0.440(8) 1 d D U P G 1
O13A O 0.0977(6) -0.0152(5) 0.1964(5) 0.0524(14) Uani 0.440(8) 1 d D U P G 1
O14A O 0.0519(11) 0.1200(7) 0.2271(7) 0.0361(16) Uani 0.440(8) 1 d D U P G 1
O15A O -0.0343(6) -0.0105(7) 0.2508(6) 0.0519(14) Uani 0.440(8) 1 d D U P G 1
N5X N 0.0616(7) 0.0281(8) 0.2242(8) 0.0413(11) Uani 0.392(7) 1 d D U P H 2
O13X O 0.0686(9) 0.1208(8) 0.2504(9) 0.0409(19) Uani 0.392(7) 1 d D U P H 2
O14X O 0.1377(6) 0.0044(6) 0.2301(6) 0.0495(16) Uani 0.392(7) 1 d D U P H 2
O15X O -0.0159(6) -0.0373(5) 0.2004(6) 0.0511(13) Uani 0.392(7) 1 d D U P H 2
N5Y N 0.031(2) 0.031(2) 0.2226(16) 0.0400(11) Uiso 0.167(6) 1 d D U P I 3
O13Y O 0.046(3) 0.1237(15) 0.244(2) 0.035(2) Uiso 0.167(6) 1 d D U P I 3
O14Y O 0.0540(12) -0.0097(12) 0.1487(11) 0.054(2) Uiso 0.167(6) 1 d D U P I 3
O15Y O -0.0453(17) -0.0243(19) 0.2317(17) 0.0473(19) Uiso 0.167(6) 1 d D U P I
3
O1W O 0.4918(4) 0.6825(3) 0.1559(4) 0.1192(18) Uani 1 1 d D . . . .
H1WA H 0.447579 0.682352 0.185328 0.179 Uiso 1 1 d DR U . . .
H1WB H 0.540383 0.729377 0.183360 0.179 Uiso 1 1 d DR U . . .
O2W O 1.3516(10) 0.6617(10) 0.2430(10) 0.142(4) Uiso 0.5 1 d . U P J 1
O2M O 1.3431(18) 0.6449(19) 0.2892(18) 0.128(5) Uiso 0.25 1 d . U P J 1
O3W O 1.407(2) 0.660(2) 0.467(2) 0.153(6) Uiso 0.25 1 d . U P K 1
O3M O 1.399(2) 0.678(2) 0.398(2) 0.152(6) Uiso 0.25 1 d . U P L 2
O3N O 1.367(2) 0.617(2) 0.416(2) 0.153(6) Uiso 0.25 1 d . U P M 3
O4W O 0.5029(7) 0.1978(7) 0.4595(6) 0.101(3) Uiso 0.5 1 d . . P N 1
O5W O 1.2412(17) 0.7529(17) 0.4346(16) 0.130(7) Uiso 0.25 1 d . . P O 1
O5M O 1.355(2) 0.792(2) 0.452(2) 0.173(11) Uiso 0.25 1 d . . P P 2
O6W O 0.388(2) 0.022(2) 0.511(2) 0.161(10) Uiso 0.25 1 d . . P Q 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.897(2) . ?
Cu1 N1 1.920(3) . ?
Cu1 N12 2.104(3) 2_666 ?
Cu1 N2 2.124(3) . ?
Cu1 O1 2.342(3) . ?
Cu2 O2 1.906(2) . ?
Cu2 N4 1.925(3) . ?
Cu2 N3 2.063(3) . ?
Cu2 N5 2.095(3) . ?
Cu3 N10Y 1.918(12) . ?
Cu3 N10X 1.924(10) . ?
Cu3 N10 1.942(7) . ?
Cu3 N7 2.081(3) . ?
Cu3 N9 2.092(3) . ?
Cu3 N11Y 2.102(3) . ?
Cu3 N11 2.102(3) . ?
Cu3 N11X 2.102(3) . ?
Cu3 N8 2.190(3) . ?
O1 H1A 0.8397 . ?
O1 H1B 0.8402 . ?
O2 H2 0.840(2) . ?
N1 C5 1.330(5) . ?
N1 C1 1.339(4) . ?
N2 C7 1.487(4) . ?
N2 C6 1.493(4) . ?
N2 H2A 1.0000 . ?
N3 C11 1.491(4) . ?
N3 C12 1.499(4) . ?
N3 H3 1.0000 . ?
N4 C17 1.340(4) . ?
N4 C13 1.345(4) . ?
N5 C19 1.477(4) . ?
N5 C18 1.494(4) . ?
N5 H5 1.0000 . ?
N6 C24 1.461(4) . ?
N6 C23 1.467(4) . ?
N6 H6 1.000(2) . ?
N7 C25 1.346(4) . ?
N7 C29 1.346(4) . ?
N8 C30 1.468(4) . ?
N8 C31 1.477(4) . ?
N8 H8 1.0000 . ?
N9 C36Y 1.472(5) . ?
N9 C36X 1.472(5) . ?
N9 C36 1.472(5) . ?
N9 C35 1.477(4) . ?
N9 H9 1.0000 . ?
N10 C41 1.327(7) . ?
N10 C37 1.346(6) . ?
N11 C42 1.402(6) . ?
N11 C43 1.470(4) . ?
N11 H11N 1.0000 . ?
C36 C37 1.477(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.363(8) . ?
C38 C39 1.381(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.501(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N10X C41X 1.328(7) . ?
N10X C37X 1.347(6) . ?
N11X C42X 1.400(6) . ?
N11X C43 1.470(4) . ?
N11X H11X 1.0000 . ?
C36X C37X 1.478(7) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C37X C38X 1.363(8) . ?
C38X C39X 1.381(11) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.396(12) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.385(10) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.501(8) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
N10Y C41Y 1.327(7) . ?
N10Y C37Y 1.346(6) . ?
N11Y C42Y 1.400(6) . ?
N11Y C43 1.470(4) . ?
N11Y H11Y 1.0000 . ?
C36Y C37Y 1.477(7) . ?
C36Y H36E 0.9900 . ?
C36Y H36F 0.9900 . ?
C37Y C38Y 1.363(8) . ?
C38Y C39Y 1.381(12) . ?
C38Y H38Y 0.9500 . ?
C39Y C40Y 1.396(12) . ?
C39Y H39Y 0.9500 . ?
C40Y C41Y 1.385(10) . ?
C40Y H40Y 0.9500 . ?
C41Y C42Y 1.501(8) . ?
C42Y H42E 0.9900 . ?
C42Y H42F 0.9900 . ?
N12 C47 1.486(4) . ?
N12 C48 1.498(4) . ?
N12 H12 1.0000 . ?
C1 C2 1.386(5) . ?
C1 C48 1.493(5) 2_666 ?
C2 C3 1.373(6) . ?
C2 H2B 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.547(5) . ?
C7 C11 1.548(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.539(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.486(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.388(5) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.497(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.523(4) . ?
C19 C20 1.528(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.534(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.539(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.497(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.389(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.519(5) . ?
C31 C32 1.531(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.547(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.549(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C43 C44 1.519(5) . ?
C43 C47 1.565(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.540(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1A O3A 1.225(8) . ?
N1A O1A 1.236(8) . ?
N1A O2A 1.275(7) . ?
N1X O3X 1.225(8) . ?
N1X O1X 1.236(8) . ?
N1X O2X 1.275(7) . ?
N2A O5A 1.214(10) . ?
N2A O6A 1.250(9) . ?
N2A O4A 1.287(8) . ?
N2X O5X 1.214(10) . ?
N2X O6X 1.250(9) . ?
N2X O4X 1.287(8) . ?
N3A O8A 1.228(8) . ?
N3A O7A 1.231(8) . ?
N3A O9A 1.267(9) . ?
N3X O8X 1.228(8) . ?
N3X O7X 1.231(8) . ?
N3X O9X 1.268(9) . ?
N4A O11A 1.234(5) . ?
N4A O10A 1.245(5) . ?
N4A O12A 1.275(7) . ?
N4X O11X 1.234(6) . ?
N4X O10X 1.245(5) . ?
N4X O12X 1.276(7) . ?
N5A O14A 1.244(16) . ?
N5A O15A 1.249(8) . ?
N5A O13A 1.253(18) . ?
N5X O15X 1.237(10) . ?
N5X O14X 1.238(13) . ?
N5X O13X 1.269(15) . ?
N5Y O14Y 1.244(16) . ?
N5Y O15Y 1.249(8) . ?
N5Y O13Y 1.253(18) . ?
O1W H1WA 0.8125 . ?
O1W H1WB 0.8386 . ?
O2W O2M 0.85(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N1 173.81(11) . . ?
O2 Cu1 N12 96.67(10) . 2_666 ?
N1 Cu1 N12 80.91(11) . 2_666 ?
O2 Cu1 N2 103.81(10) . . ?
N1 Cu1 N2 81.08(11) . . ?
N12 Cu1 N2 145.18(11) 2_666 . ?
O2 Cu1 O1 82.79(9) . . ?
N1 Cu1 O1 93.58(10) . . ?
N12 Cu1 O1 121.44(10) 2_666 . ?
N2 Cu1 O1 89.21(10) . . ?
O2 Cu2 N4 170.11(10) . . ?
O2 Cu2 N3 94.49(10) . . ?
N4 Cu2 N3 82.00(11) . . ?
O2 Cu2 N5 104.76(10) . . ?
N4 Cu2 N5 80.85(11) . . ?
N3 Cu2 N5 157.21(10) . . ?
N10Y Cu3 N7 146.8(5) . . ?
N10X Cu3 N7 136.1(3) . . ?
N10 Cu3 N7 159.2(2) . . ?
N10Y Cu3 N9 80.5(3) . . ?
N10X Cu3 N9 82.3(2) . . ?
N10 Cu3 N9 77.46(19) . . ?
N7 Cu3 N9 97.15(11) . . ?
N10Y Cu3 N11Y 79.4(3) . . ?
N7 Cu3 N11Y 103.37(10) . . ?
N9 Cu3 N11Y 158.81(13) . . ?
N10 Cu3 N11 81.47(19) . . ?
N7 Cu3 N11 103.37(10) . . ?
N9 Cu3 N11 158.81(13) . . ?
N10X Cu3 N11X 79.3(2) . . ?
N7 Cu3 N11X 103.37(10) . . ?
N9 Cu3 N11X 158.81(13) . . ?
N10Y Cu3 N8 133.6(5) . . ?
N10X Cu3 N8 144.3(3) . . ?
N10 Cu3 N8 120.4(2) . . ?
N7 Cu3 N8 78.54(10) . . ?
N9 Cu3 N8 85.18(11) . . ?
N11Y Cu3 N8 103.87(12) . . ?
N11 Cu3 N8 103.87(12) . . ?
N11X Cu3 N8 103.87(12) . . ?
Cu1 O1 H1A 136.5 . . ?
Cu1 O1 H1B 105.1 . . ?
H1A O1 H1B 108.3 . . ?
Cu1 O2 Cu2 116.02(11) . . ?
Cu1 O2 H2 109(2) . . ?
Cu2 O2 H2 104(3) . . ?
C5 N1 C1 122.6(3) . . ?
C5 N1 Cu1 118.6(2) . . ?
C1 N1 Cu1 118.9(2) . . ?
C7 N2 C6 109.9(3) . . ?
C7 N2 Cu1 124.5(2) . . ?
C6 N2 Cu1 106.2(2) . . ?
C7 N2 H2A 104.8 . . ?
C6 N2 H2A 104.8 . . ?
Cu1 N2 H2A 104.8 . . ?
C11 N3 C12 113.5(3) . . ?
C11 N3 Cu2 116.79(19) . . ?
C12 N3 Cu2 110.4(2) . . ?
C11 N3 H3 104.9 . . ?
C12 N3 H3 104.9 . . ?
Cu2 N3 H3 104.9 . . ?
C17 N4 C13 122.0(3) . . ?
C17 N4 Cu2 118.3(2) . . ?
C13 N4 Cu2 119.5(2) . . ?
C19 N5 C18 109.6(2) . . ?
C19 N5 Cu2 113.08(18) . . ?
C18 N5 Cu2 104.39(19) . . ?
C19 N5 H5 109.9 . . ?
C18 N5 H5 109.9 . . ?
Cu2 N5 H5 109.9 . . ?
C24 N6 C23 109.4(2) . . ?
C24 N6 H6 108(2) . . ?
C23 N6 H6 109(2) . . ?
C25 N7 C29 119.7(3) . . ?
C25 N7 Cu3 123.9(2) . . ?
C29 N7 Cu3 116.32(19) . . ?
C30 N8 C31 113.1(3) . . ?
C30 N8 Cu3 108.35(18) . . ?
C31 N8 Cu3 102.80(18) . . ?
C30 N8 H8 110.8 . . ?
C31 N8 H8 110.8 . . ?
Cu3 N8 H8 110.8 . . ?
C36Y N9 C35 113.3(3) . . ?
C36X N9 C35 113.3(3) . . ?
C36 N9 C35 113.3(3) . . ?
C36Y N9 Cu3 110.3(2) . . ?
C36X N9 Cu3 110.3(2) . . ?
C36 N9 Cu3 110.3(2) . . ?
C35 N9 Cu3 100.98(19) . . ?
C36 N9 H9 110.6 . . ?
C35 N9 H9 110.6 . . ?
Cu3 N9 H9 110.6 . . ?
C41 N10 C37 120.5(6) . . ?
C41 N10 Cu3 117.9(5) . . ?
C37 N10 Cu3 121.6(5) . . ?
C42 N11 C43 121.4(4) . . ?
C42 N11 Cu3 106.9(3) . . ?
C43 N11 Cu3 122.8(2) . . ?
C42 N11 H11N 100.0 . . ?
C43 N11 H11N 100.0 . . ?
Cu3 N11 H11N 100.0 . . ?
N9 C36 C37 108.2(4) . . ?
N9 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
N9 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N10 C37 C38 123.2(6) . . ?
N10 C37 C36 112.5(5) . . ?
C38 C37 C36 124.3(6) . . ?
C37 C38 C39 116.8(7) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C38 C39 C40 120.4(9) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.0(9) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N10 C41 C40 120.0(7) . . ?
N10 C41 C42 113.2(6) . . ?
C40 C41 C42 126.9(7) . . ?
N11 C42 C41 115.1(5) . . ?
N11 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
N11 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C41X N10X C37X 123.1(8) . . ?
C41X N10X Cu3 118.3(6) . . ?
C37X N10X Cu3 118.6(6) . . ?
C42X N11X C43 117.5(4) . . ?
C42X N11X Cu3 111.3(4) . . ?
C43 N11X Cu3 122.8(2) . . ?
C42X N11X H11X 99.7 . . ?
C43 N11X H11X 99.7 . . ?
Cu3 N11X H11X 99.7 . . ?
N9 C36X C37X 112.5(4) . . ?
N9 C36X H36C 109.1 . . ?
C37X C36X H36C 109.1 . . ?
N9 C36X H36D 109.1 . . ?
C37X C36X H36D 109.1 . . ?
H36C C36X H36D 107.8 . . ?
N10X C37X C38X 117.6(7) . . ?
N10X C37X C36X 116.4(6) . . ?
C38X C37X C36X 126.0(7) . . ?
C37X C38X C39X 120.4(10) . . ?
C37X C38X H38X 119.8 . . ?
C39X C38X H38X 119.8 . . ?
C38X C39X C40X 121.6(12) . . ?
C38X C39X H39X 119.2 . . ?
C40X C39X H39X 119.2 . . ?
C41X C40X C39X 114.9(11) . . ?
C41X C40X H40X 122.5 . . ?
C39X C40X H40X 122.5 . . ?
N10X C41X C40X 122.3(9) . . ?
N10X C41X C42X 116.0(7) . . ?
C40X C41X C42X 121.7(8) . . ?
N11X C42X C41X 108.6(6) . . ?
N11X C42X H42C 110.0 . . ?
C41X C42X H42C 110.0 . . ?
N11X C42X H42D 110.0 . . ?
C41X C42X H42D 110.0 . . ?
H42C C42X H42D 108.4 . . ?
C41Y N10Y C37Y 119.6(9) . . ?
C41Y N10Y Cu3 119.3(8) . . ?
C37Y N10Y Cu3 120.9(7) . . ?
C42Y N11Y C43 122.5(5) . . ?
C42Y N11Y Cu3 114.6(5) . . ?
C43 N11Y Cu3 122.8(2) . . ?
C42Y N11Y H11Y 90.8 . . ?
C43 N11Y H11Y 90.8 . . ?
Cu3 N11Y H11Y 90.8 . . ?
N9 C36Y C37Y 112.4(5) . . ?
N9 C36Y H36E 109.1 . . ?
C37Y C36Y H36E 109.1 . . ?
N9 C36Y H36F 109.1 . . ?
C37Y C36Y H36F 109.1 . . ?
H36E C36Y H36F 107.9 . . ?
N10Y C37Y C38Y 120.9(9) . . ?
N10Y C37Y C36Y 113.9(7) . . ?
C38Y C37Y C36Y 125.1(9) . . ?
C37Y C38Y C39Y 119.4(12) . . ?
C37Y C38Y H38Y 120.3 . . ?
C39Y C38Y H38Y 120.3 . . ?
C38Y C39Y C40Y 120.2(15) . . ?
C38Y C39Y H39Y 119.9 . . ?
C40Y C39Y H39Y 119.9 . . ?
C41Y C40Y C39Y 116.0(13) . . ?
C41Y C40Y H40Y 122.0 . . ?
C39Y C40Y H40Y 122.0 . . ?
N10Y C41Y C40Y 123.4(11) . . ?
N10Y C41Y C42Y 117.1(9) . . ?
C40Y C41Y C42Y 119.5(10) . . ?
N11Y C42Y C41Y 109.3(8) . . ?
N11Y C42Y H42E 109.8 . . ?
C41Y C42Y H42E 109.8 . . ?
N11Y C42Y H42F 109.8 . . ?
C41Y C42Y H42F 109.8 . . ?
H42E C42Y H42F 108.3 . . ?
C47 N12 C48 112.2(2) . . ?
C47 N12 Cu1 111.31(18) . 2_666 ?
C48 N12 Cu1 105.46(19) . 2_666 ?
C47 N12 H12 109.3 . . ?
C48 N12 H12 109.3 . . ?
Cu1 N12 H12 109.3 2_666 . ?
N1 C1 C2 119.9(3) . . ?
N1 C1 C48 113.9(3) . 2_666 ?
C2 C1 C48 126.2(3) . 2_666 ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 119.7(4) . . ?
N1 C5 C6 115.7(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C5 109.6(3) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 113.4(3) . . ?
N2 C7 C11 110.6(3) . . ?
C8 C7 C11 104.6(3) . . ?
N2 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C11 C7 H7 109.4 . . ?
C9 C8 C7 104.8(3) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 103.2(3) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C11 103.3(3) . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
N3 C11 C10 114.5(3) . . ?
N3 C11 C7 112.1(3) . . ?
C10 C11 C7 106.5(3) . . ?
N3 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C7 C11 H11 107.8 . . ?
C13 C12 N3 111.1(3) . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N3 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 119.6(3) . . ?
N4 C13 C12 114.5(3) . . ?
C14 C13 C12 125.8(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N4 C17 C16 120.6(3) . . ?
N4 C17 C18 112.8(3) . . ?
C16 C17 C18 126.6(3) . . ?
N5 C18 C17 108.1(3) . . ?
N5 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N5 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N5 C19 C23 114.2(2) . . ?
N5 C19 C20 115.1(2) . . ?
C23 C19 C20 102.7(3) . . ?
N5 C19 H19 108.1 . . ?
C23 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 C21 104.8(3) . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 106.1(3) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 105.5(3) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
N6 C23 C19 112.9(2) . . ?
N6 C23 C22 116.9(3) . . ?
C19 C23 C22 102.0(3) . . ?
N6 C23 H23 108.2 . . ?
C19 C23 H23 108.2 . . ?
C22 C23 H23 108.2 . . ?
N6 C24 C25 114.5(3) . . ?
N6 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N7 C25 C26 121.3(3) . . ?
N7 C25 C24 116.8(3) . . ?
C26 C25 C24 121.8(3) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N7 C29 C28 121.7(3) . . ?
N7 C29 C30 116.5(3) . . ?
C28 C29 C30 121.8(3) . . ?
N8 C30 C29 110.1(2) . . ?
N8 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N8 C31 C35 110.4(3) . . ?
N8 C31 C32 119.0(3) . . ?
C35 C31 C32 102.2(3) . . ?
N8 C31 H31 108.2 . . ?
C35 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 C33 102.0(3) . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C33 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C32 C33 C34 106.5(3) . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 104.5(3) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
N9 C35 C31 108.4(3) . . ?
N9 C35 C34 117.2(3) . . ?
C31 C35 C34 104.4(3) . . ?
N9 C35 H35 108.9 . . ?
C31 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
N11Y C43 C44 112.7(3) . . ?
N11 C43 C44 112.7(3) . . ?
N11X C43 C44 112.7(3) . . ?
N11Y C43 C47 114.3(3) . . ?
N11 C43 C47 114.3(3) . . ?
N11X C43 C47 114.3(3) . . ?
C44 C43 C47 105.3(3) . . ?
N11 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C47 C43 H43 108.1 . . ?
C43 C44 C45 107.4(3) . . ?
C43 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 104.7(3) . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C45 C46 C47 103.9(3) . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
N12 C47 C46 111.5(2) . . ?
N12 C47 C43 111.1(3) . . ?
C46 C47 C43 103.2(2) . . ?
N12 C47 H47 110.3 . . ?
C46 C47 H47 110.3 . . ?
C43 C47 H47 110.3 . . ?
C1 C48 N12 109.5(3) 2_666 . ?
C1 C48 H48A 109.8 2_666 . ?
N12 C48 H48A 109.8 . . ?
C1 C48 H48B 109.8 2_666 . ?
N12 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
O3A N1A O1A 125.3(14) . . ?
O3A N1A O2A 118.5(13) . . ?
O1A N1A O2A 116.0(9) . . ?
O3X N1X O1X 123.3(14) . . ?
O3X N1X O2X 118.7(14) . . ?
O1X N1X O2X 117.9(9) . . ?
O5A N2A O6A 122.0(7) . . ?
O5A N2A O4A 121.0(8) . . ?
O6A N2A O4A 116.7(10) . . ?
O5X N2X O6X 118.4(10) . . ?
O5X N2X O4X 122.3(14) . . ?
O6X N2X O4X 118.9(13) . . ?
O8A N3A O7A 121.0(9) . . ?
O8A N3A O9A 125.8(10) . . ?
O7A N3A O9A 113.0(8) . . ?
O8X N3X O7X 123.8(16) . . ?
O8X N3X O9X 118.4(15) . . ?
O7X N3X O9X 117.7(15) . . ?
O11A N4A O10A 123.7(6) . . ?
O11A N4A O12A 118.3(6) . . ?
O10A N4A O12A 117.6(6) . . ?
O11X N4X O10X 117.0(9) . . ?
O11X N4X O12X 121.5(10) . . ?
O10X N4X O12X 119.7(11) . . ?
O14A N5A O15A 121.7(14) . . ?
O14A N5A O13A 120.1(10) . . ?
O15A N5A O13A 117.8(14) . . ?
O15X N5X O14X 119.6(11) . . ?
O15X N5X O13X 123.9(11) . . ?
O14X N5X O13X 116.3(9) . . ?
O14Y N5Y O15Y 108(2) . . ?
O14Y N5Y O13Y 114(2) . . ?
O15Y N5Y O13Y 123(3) . . ?
H1WA O1W H1WB 110.9 . . ?

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
N12 Cu1 O2 Cu2 -145.01(12) 2_666 . . . ?
N2 Cu1 O2 Cu2 63.36(14) . . . . ?
O1 Cu1 O2 Cu2 -24.04(12) . . . . ?
C35 N9 C36 C37 -78.3(5) . . . . ?
Cu3 N9 C36 C37 34.0(5) . . . . ?
C41 N10 C37 C38 2.4(15) . . . . ?
Cu3 N10 C37 C38 -174.5(8) . . . . ?
C41 N10 C37 C36 -178.5(8) . . . . ?
Cu3 N10 C37 C36 4.7(10) . . . . ?
N9 C36 C37 N10 -25.7(8) . . . . ?
N9 C36 C37 C38 153.4(9) . . . . ?
N10 C37 C38 C39 -3.4(16) . . . . ?
C36 C37 C38 C39 177.5(10) . . . . ?
C37 C38 C39 C40 2.1(19) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C37 N10 C41 C40 0.1(15) . . . . ?
Cu3 N10 C41 C40 177.1(8) . . . . ?
C37 N10 C41 C42 -179.4(8) . . . . ?
Cu3 N10 C41 C42 -2.4(11) . . . . ?
C39 C40 C41 N10 -1.3(17) . . . . ?
C39 C40 C41 C42 178.1(11) . . . . ?
C43 N11 C42 C41 172.7(6) . . . . ?
Cu3 N11 C42 C41 24.6(8) . . . . ?
N10 C41 C42 N11 -16.3(12) . . . . ?
C40 C41 C42 N11 164.2(10) . . . . ?
C35 N9 C36X C37X -109.9(6) . . . . ?
Cu3 N9 C36X C37X 2.4(7) . . . . ?
C41X N10X C37X C38X -1.1(19) . . . . ?
Cu3 N10X C37X C38X -179.4(10) . . . . ?
C41X N10X C37X C36X 179.9(11) . . . . ?
Cu3 N10X C37X C36X 1.6(14) . . . . ?
N9 C36X C37X N10X -2.7(12) . . . . ?
N9 C36X C37X C38X 178.5(12) . . . . ?
N10X C37X C38X C39X 2(2) . . . . ?
C36X C37X C38X C39X -178.7(14) . . . . ?
C37X C38X C39X C40X -4(3) . . . . ?
C38X C39X C40X C41X 4(3) . . . . ?
C37X N10X C41X C40X 1(2) . . . . ?
Cu3 N10X C41X C40X 179.8(12) . . . . ?
C37X N10X C41X C42X 177.8(11) . . . . ?
Cu3 N10X C41X C42X -3.9(15) . . . . ?
C39X C40X C41X N10X -3(2) . . . . ?
C39X C40X C41X C42X -179.1(14) . . . . ?
C43 N11X C42X C41X -176.3(7) . . . . ?
Cu3 N11X C42X C41X -27.1(10) . . . . ?
N10X C41X C42X N11X 21.3(15) . . . . ?
C40X C41X C42X N11X -162.3(13) . . . . ?
C35 N9 C36Y C37Y -97.4(8) . . . . ?
Cu3 N9 C36Y C37Y 15.0(8) . . . . ?
C41Y N10Y C37Y C38Y 0(3) . . . . ?
Cu3 N10Y C37Y C38Y -176.6(16) . . . . ?
C41Y N10Y C37Y C36Y 175.5(16) . . . . ?
Cu3 N10Y C37Y C36Y -0.9(18) . . . . ?
N9 C36Y C37Y N10Y -9.9(15) . . . . ?
N9 C36Y C37Y C38Y 165.6(17) . . . . ?
N10Y C37Y C38Y C39Y -4(3) . . . . ?
C36Y C37Y C38Y C39Y -179(2) . . . . ?
C37Y C38Y C39Y C40Y 7(4) . . . . ?
C38Y C39Y C40Y C41Y -7(4) . . . . ?
C37Y N10Y C41Y C40Y 0(3) . . . . ?
Cu3 N10Y C41Y C40Y 176.8(18) . . . . ?
C37Y N10Y C41Y C42Y 179.0(16) . . . . ?
Cu3 N10Y C41Y C42Y -5(2) . . . . ?
C39Y C40Y C41Y N10Y 3(4) . . . . ?
C39Y C40Y C41Y C42Y -175(2) . . . . ?
C43 N11Y C42Y C41Y 179.4(11) . . . . ?
Cu3 N11Y C42Y C41Y 1.9(17) . . . . ?
N10Y C41Y C42Y N11Y 1(2) . . . . ?
C40Y C41Y C42Y N11Y -179.9(19) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
Cu1 N1 C1 C2 -179.0(3) . . . . ?
C5 N1 C1 C48 -178.2(3) . . . 2_666 ?
Cu1 N1 C1 C48 2.8(4) . . . 2_666 ?
N1 C1 C2 C3 -2.1(5) . . . . ?
C48 C1 C2 C3 175.9(4) 2_666 . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C1 N1 C5 C4 1.9(5) . . . . ?
Cu1 N1 C5 C4 -179.1(3) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
Cu1 N1 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 N1 -1.6(7) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C7 N2 C6 C5 -167.7(3) . . . . ?
Cu1 N2 C6 C5 -30.6(3) . . . . ?
N1 C5 C6 N2 22.3(4) . . . . ?
C4 C5 C6 N2 -158.9(4) . . . . ?
C6 N2 C7 C8 -63.2(4) . . . . ?
Cu1 N2 C7 C8 169.3(2) . . . . ?
C6 N2 C7 C11 179.7(3) . . . . ?
Cu1 N2 C7 C11 52.1(4) . . . . ?
N2 C7 C8 C9 -96.0(4) . . . . ?
C11 C7 C8 C9 24.6(4) . . . . ?
C7 C8 C9 C10 -40.6(4) . . . . ?
C8 C9 C10 C11 40.4(4) . . . . ?
C12 N3 C11 C10 56.9(4) . . . . ?
Cu2 N3 C11 C10 -172.9(2) . . . . ?
C12 N3 C11 C7 -64.6(3) . . . . ?
Cu2 N3 C11 C7 65.7(3) . . . . ?
C9 C10 C11 N3 -149.4(3) . . . . ?
C9 C10 C11 C7 -24.9(4) . . . . ?
N2 C7 C11 N3 -111.1(3) . . . . ?
C8 C7 C11 N3 126.5(3) . . . . ?
N2 C7 C11 C10 123.0(3) . . . . ?
C8 C7 C11 C10 0.5(4) . . . . ?
C11 N3 C12 C13 148.3(3) . . . . ?
Cu2 N3 C12 C13 15.0(4) . . . . ?
C17 N4 C13 C14 3.4(5) . . . . ?
Cu2 N4 C13 C14 -171.3(3) . . . . ?
C17 N4 C13 C12 -173.4(3) . . . . ?
Cu2 N4 C13 C12 11.9(4) . . . . ?
N3 C12 C13 N4 -17.4(4) . . . . ?
N3 C12 C13 C14 166.0(3) . . . . ?
N4 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 175.4(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C13 N4 C17 C16 -3.2(5) . . . . ?
Cu2 N4 C17 C16 171.6(2) . . . . ?
C13 N4 C17 C18 176.1(3) . . . . ?
Cu2 N4 C17 C18 -9.1(3) . . . . ?
C15 C16 C17 N4 0.5(5) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C19 N5 C18 C17 80.3(3) . . . . ?
Cu2 N5 C18 C17 -41.1(3) . . . . ?
N4 C17 C18 N5 34.8(3) . . . . ?
C16 C17 C18 N5 -146.0(3) . . . . ?
C18 N5 C19 C23 -174.3(2) . . . . ?
Cu2 N5 C19 C23 -58.3(3) . . . . ?
C18 N5 C19 C20 67.2(3) . . . . ?
Cu2 N5 C19 C20 -176.8(2) . . . . ?
N5 C19 C20 C21 161.5(3) . . . . ?
C23 C19 C20 C21 36.7(4) . . . . ?
C19 C20 C21 C22 -15.3(4) . . . . ?
C20 C21 C22 C23 -11.7(4) . . . . ?
C24 N6 C23 C19 -179.3(2) . . . . ?
C24 N6 C23 C22 62.8(3) . . . . ?
N5 C19 C23 N6 64.8(3) . . . . ?
C20 C19 C23 N6 -169.9(3) . . . . ?
N5 C19 C23 C22 -168.9(2) . . . . ?
C20 C19 C23 C22 -43.5(3) . . . . ?
C21 C22 C23 N6 157.8(3) . . . . ?
C21 C22 C23 C19 34.2(4) . . . . ?
C23 N6 C24 C25 176.8(3) . . . . ?
C29 N7 C25 C26 -1.4(4) . . . . ?
Cu3 N7 C25 C26 174.2(2) . . . . ?
C29 N7 C25 C24 174.2(3) . . . . ?
Cu3 N7 C25 C24 -10.1(3) . . . . ?
N6 C24 C25 N7 134.9(3) . . . . ?
N6 C24 C25 C26 -49.5(4) . . . . ?
N7 C25 C26 C27 1.5(5) . . . . ?
C24 C25 C26 C27 -173.9(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C25 N7 C29 C28 0.5(4) . . . . ?
Cu3 N7 C29 C28 -175.4(2) . . . . ?
C25 N7 C29 C30 -177.5(2) . . . . ?
Cu3 N7 C29 C30 6.6(3) . . . . ?
C27 C28 C29 N7 0.2(5) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C31 N8 C30 C29 -79.2(3) . . . . ?
Cu3 N8 C30 C29 34.1(3) . . . . ?
N7 C29 C30 N8 -28.3(4) . . . . ?
C28 C29 C30 N8 153.7(3) . . . . ?
C30 N8 C31 C35 150.2(3) . . . . ?
Cu3 N8 C31 C35 33.6(3) . . . . ?
C30 N8 C31 C32 -92.1(3) . . . . ?
Cu3 N8 C31 C32 151.3(3) . . . . ?
N8 C31 C32 C33 -165.2(3) . . . . ?
C35 C31 C32 C33 -43.3(3) . . . . ?
C31 C32 C33 C34 27.5(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C36Y N9 C35 C31 172.5(3) . . . . ?
C36X N9 C35 C31 172.5(3) . . . . ?
C36 N9 C35 C31 172.5(3) . . . . ?
Cu3 N9 C35 C31 54.6(3) . . . . ?
C36Y N9 C35 C34 -69.8(4) . . . . ?
C36X N9 C35 C34 -69.8(4) . . . . ?
C36 N9 C35 C34 -69.8(4) . . . . ?
Cu3 N9 C35 C34 172.3(3) . . . . ?
N8 C31 C35 N9 -63.5(3) . . . . ?
C32 C31 C35 N9 168.9(3) . . . . ?
N8 C31 C35 C34 170.9(3) . . . . ?
C32 C31 C35 C34 43.3(3) . . . . ?
C33 C34 C35 N9 -145.4(3) . . . . ?
C33 C34 C35 C31 -25.5(4) . . . . ?
C42Y N11Y C43 C44 117.0(11) . . . . ?
Cu3 N11Y C43 C44 -65.8(4) . . . . ?
C42Y N11Y C43 C47 -3.2(11) . . . . ?
Cu3 N11Y C43 C47 174.1(2) . . . . ?
C42 N11 C43 C44 151.2(6) . . . . ?
Cu3 N11 C43 C44 -65.8(4) . . . . ?
C42 N11 C43 C47 31.1(6) . . . . ?
Cu3 N11 C43 C47 174.1(2) . . . . ?
C42X N11X C43 C44 79.6(6) . . . . ?
Cu3 N11X C43 C44 -65.8(4) . . . . ?
C42X N11X C43 C47 -40.5(7) . . . . ?
Cu3 N11X C43 C47 174.1(2) . . . . ?
N11Y C43 C44 C45 -119.0(4) . . . . ?
N11 C43 C44 C45 -119.0(4) . . . . ?
N11X C43 C44 C45 -119.0(4) . . . . ?
C47 C43 C44 C45 6.3(5) . . . . ?
C43 C44 C45 C46 18.1(5) . . . . ?
C44 C45 C46 C47 -35.9(4) . . . . ?
C48 N12 C47 C46 -172.5(3) . . . . ?
Cu1 N12 C47 C46 -54.6(3) 2_666 . . . ?
C48 N12 C47 C43 73.0(3) . . . . ?
Cu1 N12 C47 C43 -169.05(19) 2_666 . . . ?
C45 C46 C47 N12 -79.8(3) . . . . ?
C45 C46 C47 C43 39.5(3) . . . . ?
N11Y C43 C47 N12 -144.3(3) . . . . ?
N11 C43 C47 N12 -144.3(3) . . . . ?
N11X C43 C47 N12 -144.3(3) . . . . ?
C44 C43 C47 N12 91.5(4) . . . . ?
N11Y C43 C47 C46 96.1(3) . . . . ?
N11 C43 C47 C46 96.1(3) . . . . ?
N11X C43 C47 C46 96.1(3) . . . . ?
C44 C43 C47 C46 -28.1(4) . . . . ?
C47 N12 C48 C1 86.3(3) . . . 2_666 ?
Cu1 N12 C48 C1 -35.1(3) 2_666 . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N2A 0.84 2.39 3.214(7) 168.8 .
O1 H1A O4A 0.84 1.94 2.737(15) 158.6 .
O1 H1A O5A 0.84 2.64 3.363(8) 144.3 .
O1 H1A N2X 0.84 2.58 3.405(9) 167.5 .
O1 H1A O4X 0.84 1.99 2.79(2) 158.2 .
O1 H1B N4A 0.84 2.59 3.413(7) 168.7 2_766
O1 H1B O11A 0.84 1.90 2.698(7) 157.6 2_766
O1 H1B O10X 0.84 2.20 2.960(12) 150.1 2_766
O1 H1B O11X 0.84 2.63 3.414(12) 156.2 2_766
O2 H2 O12A 0.840(2) 2.13(2) 2.873(5) 147(3) .
O2 H2 O12X 0.840(2) 2.214(14) 3.026(9) 163(3) .
N2 H2A O7A 1.00 2.24 3.008(9) 132.2 .
N2 H2A O9A 1.00 2.21 3.156(15) 157.8 .
N2 H2A O7X 1.00 2.51 3.344(18) 140.7 .
N2 H2A O9X 1.00 2.17 3.06(3) 147.1 .
N3 H3 O1A 1.00 2.00 2.830(7) 139.1 .
N3 H3 O1X 1.00 2.13 3.009(9) 145.4 .
N5 H5 O12A 1.00 2.15 2.987(6) 140.6 .
N5 H5 O11X 1.00 2.22 3.158(12) 156.2 .
N6 H6 O2A 1.000(2) 2.10(2) 3.023(8) 153(3) .
N6 H6 O2X 1.000(2) 2.02(2) 2.923(9) 149(3) .
N8 H8 N5A 1.00 2.54 3.506(10) 161.1 .
N8 H8 O13A 1.00 2.50 3.268(8) 133.6 .
N8 H8 O14A 1.00 1.92 2.898(14) 163.9 .
N8 H8 N5X 1.00 2.40 3.322(10) 153.0 .
N8 H8 O13X 1.00 1.98 2.920(15) 155.8 .
N8 H8 O14X 1.00 2.49 3.157(8) 123.8 .
N8 H8 O13Y 1.00 2.15 3.11(3) 159.9 .
N8 H8 O14Y 1.00 2.37 3.225(16) 143.1 .
N9 H9 N1A 1.00 2.41 3.407(10) 178.7 .
N9 H9 O2A 1.00 1.84 2.749(9) 149.7 .
N9 H9 O3A 1.00 2.32 3.22(3) 148.7 .
N11 H11N O4W 1.00 2.07 3.044(10) 163.7 .
C36 H36B O2A 0.99 2.42 3.307(8) 149.0 2_655
C38 H38 O1A 0.95 2.49 3.372(12) 154.6 2_655
C42 H42B O6W 0.99 2.56 3.30(3) 132.2 .
N11X H11X O14X 1.00 2.43 3.263(9) 140.9 .
N12 H12 O10A 1.00 2.33 3.125(8) 135.9 2_666
N12 H12 O12A 1.00 2.17 3.002(6) 139.4 2_666
N12 H12 N4X 1.00 2.54 3.417(16) 146.4 2_666
N12 H12 O12X 1.00 1.99 2.942(9) 157.6 2_666
C2 H2B O15A 0.95 2.45 3.347(10) 157.7 2_666
C3 H3A O7A 0.95 2.40 3.241(10) 147.1 2_776
C3 H3A O7X 0.95 2.49 3.363(16) 153.4 2_776
C4 H4 O14X 0.95 2.46 3.392(9) 165.8 1_665
C6 H6A O15A 0.99 2.53 3.383(11) 144.3 1_665
C6 H6A O15X 0.99 2.35 3.295(8) 160.0 1_665
C6 H6A O15Y 0.99 2.43 3.33(3) 150.6 1_665
C6 H6B O4X 0.99 2.38 3.341(11) 162.3 .
C8 H8B O6A 0.99 2.57 3.416(8) 143.8 2_765
C9 H9B O9A 0.99 2.43 3.318(11) 148.3 .
C9 H9B O9X 0.99 2.36 3.19(2) 140.2 .
C12 H12A O1X 0.99 2.59 3.231(10) 122.1 .
C12 H12B N2A 0.99 2.68 3.405(8) 130.5 2_765
C12 H12B O5A 0.99 2.59 3.449(8) 145.1 2_765
C15 H15 O13A 0.95 2.40 3.227(8) 144.8 2_655
C15 H15 O14Y 0.95 2.18 3.040(16) 149.9 2_655
C18 H18A O14A 0.99 2.40 3.342(13) 157.9 1_655
C18 H18A O13Y 0.99 2.34 3.31(3) 164.2 1_655
C18 H18B O10A 0.99 2.45 3.234(7) 135.3 2_766
C18 H18B O10X 0.99 2.41 3.205(11) 136.9 2_766
C20 H20A O11X 0.99 2.57 3.410(11) 142.6 .
C20 H20B O13Y 0.99 2.51 3.43(3) 153.9 1_655
C22 H22A O4W 0.99 2.60 3.556(10) 161.4 .
C23 H23 O12A 1.00 2.59 3.384(6) 136.1 .
C23 H23 O12X 1.00 2.50 3.395(8) 148.5 .
C26 H26 O2 0.95 2.40 3.323(4) 163.4 .
C27 H27 O1W 0.95 2.46 3.338(5) 153.5 .
C28 H28 O6A 0.95 2.46 3.346(7) 155.6 1_455
C28 H28 O6X 0.95 2.52 3.399(9) 154.5 1_455
C31 H31 O3A 1.00 2.49 3.36(2) 145.1 .
C32 H32B O14Y 0.99 2.56 3.384(16) 141.2 .
C34 H34B O3X 0.99 2.60 3.32(2) 130.1 .
C45 H45B O12X 0.99 2.50 3.363(10) 145.6 2_666
C46 H46A O2 0.99 2.51 3.287(4) 135.6 2_666
C47 H47 O7A 1.00 2.58 3.340(13) 133.2 2_666
C47 H47 O7X 1.00 2.57 3.336(19) 133.1 2_666
C48 H48A O10A 0.99 2.62 3.174(9) 115.3 2_666
C48 H48A O11A 0.99 2.51 3.311(6) 137.7 1_455
C48 H48A O11X 0.99 2.40 3.309(10) 152.0 1_455
C48 H48B O13X 0.99 2.37 3.325(13) 162.5 .
C48 H48B O13Y 0.99 2.43 3.35(3) 154.4 .
C38Y H38Y O1W 0.95 2.62 3.437(14) 144.2 1_545
O1W H1WA O2W 0.81 1.72 2.527(15) 170.8 1_455
O1W H1WA O2M 0.81 2.40 3.17(3) 160.0 1_455
O1W H1WB O9A 0.84 2.21 2.929(15) 143.1 .
O1W H1WB O9X 0.84 2.16 2.79(3) 132.2 .
O1W H1WB O8X 0.84 2.42 3.168(16) 148.4 .

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.086

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

data_2_cul88c
_database_code_depnum_ccdc_archive 'CCDC 2290070'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-10-25 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         
'[Cu8 (C96 H136 N24) 8(Cl)], 8(Cl), C2 H3 N, 16(H2 O)'
_chemical_formula_sum            'C98 H171 Cl16 Cu8 N25 O16'
_chemical_formula_weight         3031.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.065(2)
_cell_length_b                   18.867(5)
_cell_length_c                   19.228(4)
_cell_angle_alpha                109.78(2)
_cell_angle_beta                 95.56(2)
_cell_angle_gamma                97.30(2)
_cell_volume                     3369.5(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12779
_cell_measurement_theta_min      2.4450
_cell_measurement_theta_max      69.3500

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.799
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            37183
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             11541
_reflns_number_gt                8463
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1611P)²+5.5693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11541
_refine_ls_number_parameters     804
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2514
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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
Cu1 Cu 0.82269(9) 0.86447(6) 0.64081(6) 0.0391(3) Uani 1 1 d . . . . .
Cu2 Cu 0.59739(9) 0.76238(6) 0.70470(6) 0.0383(3) Uani 1 1 d . . . . .
Cu3 Cu 0.30576(9) 0.50137(6) 0.78414(5) 0.0336(3) Uani 1 1 d . . . . .
Cu4 Cu 0.29076(10) 0.31710(6) 0.75645(6) 0.0365(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59650(15) 0.85726(11) 0.62197(10) 0.0404(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80610(15) 0.74415(10) 0.68080(10) 0.0384(4) Uani 1 1 d . . . . .
Cl3 Cl 0.12184(15) 0.36918(10) 0.72011(10) 0.0384(4) Uani 1 1 d . . . . .
Cl4 Cl 0.47627(15) 0.43706(10) 0.78735(10) 0.0367(4) Uani 1 1 d . . . . .
Cl5 Cl 0.7451(3) 0.74259(16) 0.91922(16) 0.0516(6) Uani 0.75 1 d . . P . .
Cl6 Cl 0.35899(18) 0.36407(10) 0.54294(10) 0.0427(4) Uani 1 1 d . . . . .
Cl7 Cl 0.4482(4) 0.6799(2) 0.9146(3) 0.0879(11) Uani 0.75 1 d . . P . .
Cl8 Cl 0.0593(4) 0.1801(2) 0.8319(2) 0.0596(11) Uani 0.5 1 d . . P . .
Cl9 Cl 0.1332(3) 0.5523(2) 0.4510(2) 0.0539(10) Uani 0.5 1 d . . P . .
Cl10 Cl 0.4786(6) 1.0500(3) 0.9484(3) 0.0737(15) Uani 0.5 1 d . . P . .
N1 N 1.0178(5) 0.8911(3) 0.6514(4) 0.0373(13) Uani 1 1 d . . . . .
N2 N 0.8558(5) 0.9522(4) 0.7428(3) 0.0397(14) Uani 1 1 d . . . . .
H2 H 0.8423 0.9977 0.7290 0.048 Uiso 1 1 calc R U . . .
N3 N 0.6532(5) 0.8346(3) 0.8161(3) 0.0373(13) Uani 1 1 d . . . . .
H3 H 0.6765 0.7995 0.8428 0.045 Uiso 1 1 calc R U . . .
N4 N 0.4196(5) 0.7802(3) 0.7268(3) 0.0320(12) Uani 1 1 d . . . . .
N5 N 0.4803(6) 0.6702(4) 0.6128(3) 0.0385(13) Uani 1 1 d . . . . .
H5 H 0.5260 0.6666 0.5680 0.046 Uiso 1 1 calc R U . . .
N6 N 0.3229(5) 0.5206(3) 0.6845(3) 0.0302(12) Uani 1 1 d . . . . .
H6 H 0.3522 0.4754 0.6484 0.036 Uiso 1 1 calc R U . . .
N7 N 0.1597(5) 0.5574(3) 0.7847(3) 0.0311(12) Uani 1 1 d . . . . .
N8 N 0.2820(6) 0.5287(4) 0.8964(3) 0.0396(13) Uani 1 1 d . . . . .
H8 H 0.3572 0.5728 0.9222 0.048 Uiso 1 1 calc R U . . .
N9 N 0.2499(6) 0.3314(4) 0.8628(3) 0.0435(14) Uani 1 1 d . . . . .
H9 H 0.1716 0.2895 0.8538 0.052 Uiso 1 1 calc R U . . .
N10 N 0.4154(6) 0.2580(4) 0.7815(4) 0.0444(15) Uani 1 1 d . . . . .
N11 N 0.3251(5) 0.2586(3) 0.6486(3) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.3388 0.2965 0.6229 0.044 Uiso 1 1 calc R U . . .
N12 N 0.1570(6) 0.1951(3) 0.4698(3) 0.0374(13) Uani 1 1 d . . . . .
H12 H 0.2103 0.2477 0.4843 0.045 Uiso 1 1 calc R U . . .
C1 C 1.0788(7) 0.8576(4) 0.5930(4) 0.0401(16) Uani 1 1 d . . . . .
C2 C 1.2196(7) 0.8795(5) 0.5984(5) 0.0470(19) Uani 1 1 d . . . . .
H2A H 1.2657 0.8562 0.5580 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2893(7) 0.9345(5) 0.6624(5) 0.050(2) Uani 1 1 d . . . . .
H3A H 1.3842 0.9495 0.6660 0.060 Uiso 1 1 calc R U . . .
C4 C 1.2257(7) 0.9682(5) 0.7209(5) 0.0458(18) Uani 1 1 d . . . . .
H4 H 1.2748 1.0065 0.7651 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0856(7) 0.9451(4) 0.7145(5) 0.0403(16) Uani 1 1 d . . . . .
C6 C 1.0028(7) 0.9705(4) 0.7757(5) 0.0438(17) Uani 1 1 d . . . . .
H6A H 1.0295 1.0262 0.8029 0.053 Uiso 1 1 calc R U . . .
H6B H 1.0186 0.9441 0.8115 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7636(7) 0.9559(4) 0.8008(4) 0.0391(16) Uani 1 1 d . . . . .
H7 H 0.6677 0.9476 0.7766 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7939(8) 1.0333(5) 0.8677(5) 0.0500(19) Uani 1 1 d . . . . .
H8A H 0.8460 1.0733 0.8538 0.060 Uiso 1 1 calc R U . . .
H8B H 0.7084 1.0500 0.8829 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8763(8) 1.0194(5) 0.9313(5) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.9737 1.0241 0.9264 0.066 Uiso 1 1 calc R U . . .
H9B H 0.8651 1.0558 0.9805 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8165(9) 0.9379(5) 0.9218(5) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.7354 0.9371 0.9470 0.064 Uiso 1 1 calc R U . . .
H10B H 0.8838 0.9140 0.9432 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7783(7) 0.8950(5) 0.8370(5) 0.0439(18) Uani 1 1 d . . . . .
H11A H 0.8556 0.8693 0.8185 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5345(7) 0.8638(4) 0.8484(4) 0.0403(16) Uani 1 1 d . . . . .
H12A H 0.5458 0.9197 0.8596 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5293 0.8548 0.8960 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4042(6) 0.8250(4) 0.7952(4) 0.0356(15) Uani 1 1 d . . . . .
C14 C 0.2773(7) 0.8345(5) 0.8148(5) 0.0432(17) Uani 1 1 d . . . . .
H14 H 0.2668 0.8660 0.8636 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1661(7) 0.7963(4) 0.7607(4) 0.0427(17) Uani 1 1 d . . . . .
H15 H 0.0775 0.8015 0.7724 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1820(7) 0.7511(4) 0.6906(4) 0.0413(17) Uani 1 1 d . . . . .
H16 H 0.1055 0.7252 0.6535 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3142(6) 0.7437(4) 0.6744(4) 0.0351(15) Uani 1 1 d . . . . .
C18 C 0.3501(7) 0.6981(4) 0.6011(4) 0.0427(17) Uani 1 1 d . . . . .
H18A H 0.3596 0.7300 0.5697 0.051 Uiso 1 1 calc R U . . .
H18B H 0.2769 0.6539 0.5747 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4553(7) 0.5908(4) 0.6161(4) 0.0359(15) Uani 1 1 d . . . . .
H19 H 0.3794 0.5582 0.5761 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5856(7) 0.5544(5) 0.6052(4) 0.0422(17) Uani 1 1 d . . . . .
H20A H 0.5679 0.5066 0.5609 0.051 Uiso 1 1 calc R U . . .
H20B H 0.6595 0.5902 0.5982 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6238(6) 0.5379(4) 0.6761(4) 0.0362(15) Uani 1 1 d . . . . .
H21A H 0.7234 0.5468 0.6900 0.043 Uiso 1 1 calc R U . . .
H21B H 0.5870 0.4844 0.6694 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5601(6) 0.5937(4) 0.7357(4) 0.0375(16) Uani 1 1 d . . . . .
H22A H 0.6151 0.6456 0.7543 0.045 Uiso 1 1 calc R U . . .
H22B H 0.5498 0.5763 0.7783 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4211(6) 0.5922(4) 0.6933(4) 0.0314(14) Uani 1 1 d . . . . .
H23 H 0.3832 0.6392 0.7190 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1815(6) 0.5256(4) 0.6555(4) 0.0323(14) Uani 1 1 d . . . . .
H24A H 0.1293 0.4736 0.6283 0.039 Uiso 1 1 calc R U . . .
H24B H 0.1847 0.5537 0.6204 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1132(6) 0.5672(4) 0.7214(4) 0.0283(13) Uani 1 1 d . . . . .
C26 C 0.0089(6) 0.6079(4) 0.7192(4) 0.0333(14) Uani 1 1 d . . . . .
H26 H -0.0255 0.6142 0.6742 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0439(7) 0.6392(4) 0.7850(4) 0.0387(16) Uani 1 1 d . . . . .
H27 H -0.1147 0.6681 0.7853 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0047(7) 0.6290(4) 0.8493(4) 0.0398(16) Uani 1 1 d . . . . .
H28 H -0.0310 0.6511 0.8942 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1066(7) 0.5858(4) 0.8480(4) 0.0365(15) Uani 1 1 d . . . . .
C30 C 0.1592(7) 0.5640(5) 0.9118(4) 0.0433(17) Uani 1 1 d . . . . .
H30A H 0.1817 0.6099 0.9579 0.052 Uiso 1 1 calc R U . . .
H30B H 0.0885 0.5273 0.9200 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3053(7) 0.4752(5) 0.9357(4) 0.0416(17) Uani 1 1 d . . . . .
H31 H 0.3954 0.4599 0.9266 0.050 Uiso 0.5 1 calc R U P A 1
H31A H 0.3954 0.4599 0.9266 0.050 Uiso 0.5 1 calc R U P B 2
C32 C 0.3088(8) 0.5105(5) 1.0214(4) 0.0505(19) Uani 0.54(2) 1 d D . P C 1
H32A H 0.4019 0.5354 1.0467 0.061 Uiso 0.54(2) 1 calc R U P C 1
H32B H 0.2479 0.5488 1.0339 0.061 Uiso 0.54(2) 1 calc R U P C 1
C33 C 0.2611(13) 0.4440(6) 1.0444(6) 0.043(4) Uani 0.54(2) 1 d D . P C 1
H33A H 0.2254 0.4614 1.0925 0.052 Uiso 0.54(2) 1 calc R U P C 1
H33B H 0.3355 0.4156 1.0494 0.052 Uiso 0.54(2) 1 calc R U P C 1
C34 C 0.1495(8) 0.3949(5) 0.9811(4) 0.053(2) Uani 0.54(2) 1 d D . P C 1
H34A H 0.0628 0.4140 0.9882 0.063 Uiso 0.54(2) 1 calc R U P C 1
H34B H 0.1367 0.3411 0.9786 0.063 Uiso 0.54(2) 1 calc R U P C 1
C32X C 0.3088(8) 0.5105(5) 1.0214(4) 0.0505(19) Uani 0.46(2) 1 d D . P C 2
H32C H 0.3854 0.4971 1.0481 0.061 Uiso 0.46(2) 1 calc R U P C 2
H32D H 0.3186 0.5668 1.0380 0.061 Uiso 0.46(2) 1 calc R U P C 2
C33X C 0.1757(14) 0.4767(6) 1.0362(9) 0.068(7) Uani 0.46(2) 1 d D . P C 2
H33C H 0.1029 0.5045 1.0270 0.081 Uiso 0.46(2) 1 calc R U P C 2
H33D H 0.1822 0.4779 1.0883 0.081 Uiso 0.46(2) 1 calc R U P C 2
C34X C 0.1495(8) 0.3949(5) 0.9811(4) 0.053(2) Uani 0.46(2) 1 d D . P C 2
H34C H 0.0520 0.3729 0.9717 0.063 Uiso 0.46(2) 1 calc R U P C 2
H34D H 0.2016 0.3624 1.0001 0.063 Uiso 0.46(2) 1 calc R U P C 2
C35 C 0.1981(8) 0.4012(5) 0.9083(4) 0.0468(18) Uani 1 1 d . . . . .
H35 H 0.1197 0.4086 0.8769 0.056 Uiso 0.5 1 calc R U P C 1
H35A H 0.1197 0.4086 0.8769 0.056 Uiso 0.5 1 calc R U P C 2
C36 C 0.3580(8) 0.3091(5) 0.9046(5) 0.0495(19) Uani 1 1 d . . . . .
H36A H 0.3182 0.2840 0.9372 0.059 Uiso 1 1 calc R U . . .
H36B H 0.4234 0.3551 0.9366 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4294(9) 0.2553(6) 0.8507(5) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.5055(13) 0.2065(8) 0.8672(6) 0.090(4) Uani 1 1 d . . . . .
H38 H 0.5169 0.2046 0.9161 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5645(14) 0.1608(9) 0.8123(7) 0.104(5) Uani 1 1 d . . . . .
H39 H 0.6152 0.1256 0.8232 0.125 Uiso 1 1 calc R U . . .
C40 C 0.5532(13) 0.1638(8) 0.7412(7) 0.092(4) Uani 1 1 d . . . . .
H40 H 0.5959 0.1319 0.7035 0.110 Uiso 1 1 calc R U . . .
C41 C 0.4772(9) 0.2151(6) 0.7271(5) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.4525(8) 0.2279(5) 0.6535(5) 0.052(2) Uani 1 1 d . . . . .
H42A H 0.5292 0.2643 0.6499 0.062 Uiso 1 1 calc R U . . .
H42B H 0.4461 0.1789 0.6114 0.062 Uiso 1 1 calc R U . . .
C43 C 0.2046(7) 0.1992(5) 0.6051(5) 0.0464(18) Uani 1 1 d . . . . .
H43 H 0.1236 0.2252 0.6082 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1753(11) 0.1343(5) 0.6352(5) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.2422 0.1424 0.6796 0.086 Uiso 1 1 calc R U . . .
H44B H 0.0835 0.1317 0.6496 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1854(12) 0.0630(6) 0.5740(6) 0.076(3) Uani 1 1 d . . . . .
H45A H 0.2788 0.0519 0.5773 0.091 Uiso 1 1 calc R U . . .
H45B H 0.1226 0.0192 0.5763 0.091 Uiso 1 1 calc R U . . .
C46 C 0.1475(10) 0.0773(5) 0.5043(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.0479 0.0709 0.4921 0.070 Uiso 1 1 calc R U . . .
H46B H 0.1825 0.0419 0.4619 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2138(7) 0.1598(4) 0.5213(4) 0.0385(15) Uani 1 1 d . . . . .
H47 H 0.3119 0.1598 0.5166 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0114(7) 0.2026(5) 0.4713(5) 0.0471(18) Uani 1 1 d . . . . .
H48A H -0.0149 0.1992 0.5185 0.057 Uiso 1 1 calc R U . . .
H48B H -0.0008 0.2535 0.4703 0.057 Uiso 1 1 calc R U . . .
N1C N 0.817(2) 0.3479(12) 0.8421(13) 0.095(6) Uani 0.5 1 d . . P . .
C1C C 0.8150(17) 0.3815(13) 0.8030(12) 0.064(5) Uani 0.5 1 d . . P . .
C2C C 0.8056(13) 0.4183(10) 0.7525(8) 0.046(4) Uani 0.5 1 d . . P . .
H2CA H 0.8606 0.4695 0.7742 0.069 Uiso 0.5 1 calc R U P . .
H2CB H 0.7108 0.4226 0.7403 0.069 Uiso 0.5 1 calc R U P . .
H2CC H 0.8387 0.3890 0.7069 0.069 Uiso 0.5 1 calc R U P . .
O1W O 0.8480(5) 1.0879(3) 0.6931(3) 0.0503(13) Uani 1 1 d D . . . .
H1WA H 0.8533 1.0928 0.6515 0.075 Uiso 1 1 d DR U . . .
H1WB H 0.9128 1.1180 0.7241 0.075 Uiso 1 1 d DR U . . .
O2W O 0.7644(10) 1.1808(8) 0.5923(6) 0.057(3) Uani 0.5 1 d . . P D 1
O2X O 0.769(2) 1.1143(15) 0.5741(14) 0.059(6) Uiso 0.25 1 d . . P E 2
O2Y O 0.822(3) 1.2615(18) 0.6164(17) 0.079(8) Uiso 0.25 1 d . . P F 2
O3W O 0.6995(7) 1.1961(4) 1.0238(4) 0.0695(18) Uani 1 1 d D . . . .
H3WA H 0.7612 1.1915 0.9970 0.104 Uiso 1 1 d DR U . . .
H3WB H 0.6422 1.1556 1.0067 0.104 Uiso 1 1 d DR U . . .
O4W O 0.8596(14) 1.2523(8) 0.9362(9) 0.093(7) Uani 0.57(2) 1 d . . P G 1
O4X O 0.950(2) 1.2227(10) 0.9851(10) 0.089(8) Uani 0.43(2) 1 d . . P G 2
O5W O 0.2365(9) 1.1192(5) 0.9246(5) 0.111(3) Uani 1 1 d D . . . .
H5WA H 0.2262 1.1533 0.9066 0.166 Uiso 1 1 d DR U . . .
H5WB H 0.3189 1.1252 0.9414 0.166 Uiso 1 1 d DR U . . .
O6W O 0.9713(18) 1.1781(12) 1.0975(11) 0.114(6) Uani 0.5 1 d . . P H 1
O7W O -0.0823(6) 0.6003(4) 0.5360(4) 0.0720(19) Uani 1 1 d D . . . .
H7WA H -0.0359 0.5953 0.5012 0.108 Uiso 1 1 d DR U . . .
H7WB H -0.1006 0.5575 0.5406 0.108 Uiso 1 1 d DR U . . .
O8W O 0.3320(10) 0.6584(7) 0.4228(5) 0.127(4) Uani 1 1 d D . . . .
H8WA H 0.2670 0.6644 0.3957 0.190 Uiso 1 1 d DR U . . .
H8WB H 0.3015 0.6280 0.4432 0.190 Uiso 1 1 d DR U . . .
O9W O 0.5245(11) 1.0709(7) 0.5036(6) 0.056(3) Uani 0.5 1 d . . P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.937(5) . ?
Cu1 N2 2.057(6) . ?
Cu1 N12 2.086(6) 2_666 ?
Cu1 Cl1 2.2496(18) . ?
Cu1 Cl2 2.623(2) . ?
Cu2 N4 1.923(5) . ?
Cu2 N3 2.088(6) . ?
Cu2 N5 2.129(6) . ?
Cu2 Cl2 2.2373(18) . ?
Cu2 Cl1 2.768(2) . ?
Cu3 N7 1.915(5) . ?
Cu3 N6 2.085(5) . ?
Cu3 N8 2.087(6) . ?
Cu3 Cl4 2.2316(18) . ?
Cu3 Cl3 2.733(2) . ?
Cu4 N10 1.911(6) . ?
Cu4 N9 2.059(6) . ?
Cu4 N11 2.079(6) . ?
Cu4 Cl3 2.2368(19) . ?
Cu4 Cl4 2.601(2) . ?
N1 C1 1.337(9) . ?
N1 C5 1.342(10) . ?
N2 C6 1.500(9) . ?
N2 C7 1.509(9) . ?
N2 H2 1.0000 . ?
N3 C12 1.482(9) . ?
N3 C11 1.508(9) . ?
N3 H3 1.0000 . ?
N4 C17 1.324(9) . ?
N4 C13 1.338(9) . ?
N5 C18 1.498(9) . ?
N5 C19 1.512(9) . ?
N5 H5 1.0000 . ?
N6 C24 1.504(8) . ?
N6 C23 1.519(8) . ?
N6 H6 1.0000 . ?
N7 C25 1.341(8) . ?
N7 C29 1.346(8) . ?
N8 C31 1.479(9) . ?
N8 C30 1.485(9) . ?
N8 H8 1.0000 . ?
N9 C36 1.478(9) . ?
N9 C35 1.501(10) . ?
N9 H9 1.0000 . ?
N10 C37 1.343(10) . ?
N10 C41 1.348(11) . ?
N11 C42 1.481(9) . ?
N11 C43 1.501(9) . ?
N11 H11 1.0000 . ?
N12 C47 1.479(9) . ?
N12 C48 1.492(9) . ?
N12 Cu1 2.086(6) 2_666 ?
N12 H12 1.0000 . ?
C1 C2 1.409(10) . ?
C1 C48 1.489(11) 2_666 ?
C2 C3 1.367(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.403(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.545(10) . ?
C7 C8 1.556(11) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.538(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 1.0000 . ?
C12 C13 1.514(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(10) . ?
C14 C15 1.384(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.488(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.549(9) . ?
C19 C20 1.556(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.523(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.526(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.382(9) . ?
C26 C27 1.393(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.493(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32X 1.549(11) . ?
C31 C32 1.549(11) . ?
C31 C35 1.550(11) . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C32 C33 1.504(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.562(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C32X C33X 1.504(10) . ?
C32X H32C 0.9900 . ?
C32X H32D 0.9900 . ?
C33X C34X 1.520(10) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C34X C35 1.562(10) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C36 C37 1.495(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.365(13) . ?
C38 C39 1.359(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.517(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(12) . ?
C43 C47 1.547(11) . ?
C43 H43 1.0000 . ?
C44 C45 1.480(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.478(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 C1 1.489(11) 2_666 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1C C1C 1.14(3) . ?
C1C C2C 1.37(3) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
O1W H1WA 0.8420 . ?
O1W H1WB 0.8399 . ?
O3W H3WA 0.8393 . ?
O3W H3WB 0.8404 . ?
O5W H5WA 0.8403 . ?
O5W H5WB 0.8395 . ?
O7W H7WA 0.8396 . ?
O7W H7WB 0.8413 . ?
O8W H8WA 0.8400 . ?
O8W H8WB 0.8401 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.0(2) . . ?
N1 Cu1 N12 82.8(2) . 2_666 ?
N2 Cu1 N12 158.4(2) . 2_666 ?
N1 Cu1 Cl1 167.17(18) . . ?
N2 Cu1 Cl1 95.85(16) . . ?
N12 Cu1 Cl1 96.87(17) 2_666 . ?
N1 Cu1 Cl2 99.62(17) . . ?
N2 Cu1 Cl2 101.69(19) . . ?
N12 Cu1 Cl2 94.97(17) 2_666 . ?
Cl1 Cu1 Cl2 93.19(7) . . ?
N4 Cu2 N3 82.0(2) . . ?
N4 Cu2 N5 81.3(2) . . ?
N3 Cu2 N5 156.4(2) . . ?
N4 Cu2 Cl2 178.8(2) . . ?
N3 Cu2 Cl2 96.90(16) . . ?
N5 Cu2 Cl2 99.93(17) . . ?
N4 Cu2 Cl1 90.03(16) . . ?
N3 Cu2 Cl1 105.82(18) . . ?
N5 Cu2 Cl1 90.70(16) . . ?
Cl2 Cu2 Cl1 89.68(6) . . ?
N7 Cu3 N6 81.9(2) . . ?
N7 Cu3 N8 81.6(2) . . ?
N6 Cu3 N8 156.7(2) . . ?
N7 Cu3 Cl4 178.20(17) . . ?
N6 Cu3 Cl4 99.79(15) . . ?
N8 Cu3 Cl4 96.57(17) . . ?
N7 Cu3 Cl3 88.54(17) . . ?
N6 Cu3 Cl3 95.17(15) . . ?
N8 Cu3 Cl3 100.70(18) . . ?
Cl4 Cu3 Cl3 91.94(7) . . ?
N10 Cu4 N9 81.7(3) . . ?
N10 Cu4 N11 82.4(3) . . ?
N9 Cu4 N11 157.2(3) . . ?
N10 Cu4 Cl3 171.1(2) . . ?
N9 Cu4 Cl3 98.26(18) . . ?
N11 Cu4 Cl3 94.87(16) . . ?
N10 Cu4 Cl4 93.4(2) . . ?
N9 Cu4 Cl4 99.2(2) . . ?
N11 Cu4 Cl4 98.03(17) . . ?
Cl3 Cu4 Cl4 95.41(7) . . ?
Cu1 Cl1 Cu2 83.86(6) . . ?
Cu2 Cl2 Cu1 87.58(6) . . ?
Cu4 Cl3 Cu3 83.04(6) . . ?
Cu3 Cl4 Cu4 86.28(6) . . ?
C1 N1 C5 122.4(6) . . ?
C1 N1 Cu1 118.0(5) . . ?
C5 N1 Cu1 119.5(5) . . ?
C6 N2 C7 112.4(6) . . ?
C6 N2 Cu1 110.7(4) . . ?
C7 N2 Cu1 122.2(4) . . ?
C6 N2 H2 102.9 . . ?
C7 N2 H2 102.9 . . ?
Cu1 N2 H2 102.9 . . ?
C12 N3 C11 113.4(6) . . ?
C12 N3 Cu2 110.9(4) . . ?
C11 N3 Cu2 119.0(5) . . ?
C12 N3 H3 103.9 . . ?
C11 N3 H3 103.9 . . ?
Cu2 N3 H3 103.9 . . ?
C17 N4 C13 121.6(6) . . ?
C17 N4 Cu2 118.4(5) . . ?
C13 N4 Cu2 119.9(4) . . ?
C18 N5 C19 111.4(5) . . ?
C18 N5 Cu2 103.6(4) . . ?
C19 N5 Cu2 120.1(4) . . ?
C18 N5 H5 107.0 . . ?
C19 N5 H5 107.0 . . ?
Cu2 N5 H5 107.0 . . ?
C24 N6 C23 110.9(5) . . ?
C24 N6 Cu3 104.7(4) . . ?
C23 N6 Cu3 114.2(4) . . ?
C24 N6 H6 109.0 . . ?
C23 N6 H6 109.0 . . ?
Cu3 N6 H6 109.0 . . ?
C25 N7 C29 121.8(6) . . ?
C25 N7 Cu3 118.6(4) . . ?
C29 N7 Cu3 119.6(5) . . ?
C31 N8 C30 114.2(6) . . ?
C31 N8 Cu3 120.9(5) . . ?
C30 N8 Cu3 110.9(4) . . ?
C31 N8 H8 102.6 . . ?
C30 N8 H8 102.6 . . ?
Cu3 N8 H8 102.6 . . ?
C36 N9 C35 114.3(6) . . ?
C36 N9 Cu4 110.3(5) . . ?
C35 N9 Cu4 121.1(5) . . ?
C36 N9 H9 102.8 . . ?
C35 N9 H9 102.8 . . ?
Cu4 N9 H9 102.8 . . ?
C37 N10 C41 122.1(7) . . ?
C37 N10 Cu4 119.0(6) . . ?
C41 N10 Cu4 118.6(5) . . ?
C42 N11 C43 114.0(6) . . ?
C42 N11 Cu4 108.5(4) . . ?
C43 N11 Cu4 111.0(4) . . ?
C42 N11 H11 107.7 . . ?
C43 N11 H11 107.7 . . ?
Cu4 N11 H11 107.7 . . ?
C47 N12 C48 115.2(6) . . ?
C47 N12 Cu1 111.8(4) . 2_666 ?
C48 N12 Cu1 107.3(4) . 2_666 ?
C47 N12 H12 107.4 . . ?
C48 N12 H12 107.4 . . ?
Cu1 N12 H12 107.4 2_666 . ?
N1 C1 C2 118.6(7) . . ?
N1 C1 C48 115.1(6) . 2_666 ?
C2 C1 C48 126.2(7) . 2_666 ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 118.4(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.0(7) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 125.2(7) . . ?
C5 C6 N2 109.2(6) . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C11 112.4(6) . . ?
N2 C7 C8 113.2(6) . . ?
C11 C7 C8 104.6(6) . . ?
N2 C7 H7 108.8 . . ?
C11 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
C9 C8 C7 106.3(7) . . ?
C9 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C8 103.2(7) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C11 105.8(7) . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
N3 C11 C10 113.4(6) . . ?
N3 C11 C7 112.3(6) . . ?
C10 C11 C7 107.1(6) . . ?
N3 C11 H11A 107.9 . . ?
C10 C11 H11A 107.9 . . ?
C7 C11 H11A 107.9 . . ?
N3 C12 C13 111.3(6) . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 121.5(6) . . ?
N4 C13 C12 115.3(6) . . ?
C14 C13 C12 123.2(7) . . ?
C13 C14 C15 117.5(7) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.7(7) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N4 C17 C16 119.8(7) . . ?
N4 C17 C18 114.4(6) . . ?
C16 C17 C18 125.8(7) . . ?
C17 C18 N5 110.0(6) . . ?
C17 C18 H18A 109.7 . . ?
N5 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
N5 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N5 C19 C23 111.7(6) . . ?
N5 C19 C20 110.1(5) . . ?
C23 C19 C20 106.0(6) . . ?
N5 C19 H19 109.7 . . ?
C23 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
C21 C20 C19 105.8(5) . . ?
C21 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 104.7(6) . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 102.9(6) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N6 C23 C22 111.0(5) . . ?
N6 C23 C19 110.2(5) . . ?
C22 C23 C19 102.8(5) . . ?
N6 C23 H23 110.8 . . ?
C22 C23 H23 110.8 . . ?
C19 C23 H23 110.8 . . ?
N6 C24 C25 108.8(5) . . ?
N6 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
N6 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N7 C25 C26 120.8(6) . . ?
N7 C25 C24 112.8(5) . . ?
C26 C25 C24 126.3(6) . . ?
C25 C26 C27 117.7(6) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N7 C29 C28 119.7(6) . . ?
N7 C29 C30 115.7(6) . . ?
C28 C29 C30 124.4(6) . . ?
N8 C30 C29 110.5(6) . . ?
N8 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N8 C31 C32X 113.7(6) . . ?
N8 C31 C32 113.7(6) . . ?
N8 C31 C35 114.0(6) . . ?
C32X C31 C35 106.1(6) . . ?
C32 C31 C35 106.1(6) . . ?
N8 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C35 C31 H31 107.6 . . ?
N8 C31 H31A 107.6 . . ?
C32X C31 H31A 107.6 . . ?
C35 C31 H31A 107.6 . . ?
C33 C32 C31 104.9(7) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 103.7(8) . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C33 C34 C35 105.5(7) . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C33X C32X C31 105.4(8) . . ?
C33X C32X H32C 110.7 . . ?
C31 C32X H32C 110.7 . . ?
C33X C32X H32D 110.7 . . ?
C31 C32X H32D 110.7 . . ?
H32C C32X H32D 108.8 . . ?
C32X C33X C34X 103.7(8) . . ?
C32X C33X H33C 111.0 . . ?
C34X C33X H33C 111.0 . . ?
C32X C33X H33D 111.0 . . ?
C34X C33X H33D 111.0 . . ?
H33C C33X H33D 109.0 . . ?
C33X C34X C35 104.6(8) . . ?
C33X C34X H34C 110.8 . . ?
C35 C34X H34C 110.8 . . ?
C33X C34X H34D 110.8 . . ?
C35 C34X H34D 110.8 . . ?
H34C C34X H34D 108.9 . . ?
N9 C35 C31 113.7(6) . . ?
N9 C35 C34X 113.2(7) . . ?
C31 C35 C34X 104.7(6) . . ?
N9 C35 C34 113.2(7) . . ?
C31 C35 C34 104.7(6) . . ?
N9 C35 H35 108.3 . . ?
C31 C35 H35 108.3 . . ?
C34 C35 H35 108.3 . . ?
N9 C35 H35A 108.3 . . ?
C31 C35 H35A 108.3 . . ?
C34X C35 H35A 108.3 . . ?
N9 C36 C37 109.5(7) . . ?
N9 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
N9 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
N10 C37 C38 119.9(9) . . ?
N10 C37 C36 114.8(7) . . ?
C38 C37 C36 125.3(8) . . ?
C39 C38 C37 118.8(10) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 122.1(10) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 117.4(11) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
N10 C41 C40 119.6(8) . . ?
N10 C41 C42 114.4(7) . . ?
C40 C41 C42 126.0(9) . . ?
N11 C42 C41 109.7(7) . . ?
N11 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N11 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N11 C43 C44 114.0(7) . . ?
N11 C43 C47 114.5(6) . . ?
C44 C43 C47 105.5(7) . . ?
N11 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C47 C43 H43 107.5 . . ?
C45 C44 C43 106.4(7) . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 105.2(8) . . ?
C46 C45 H45A 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C45 C46 C47 104.2(7) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
N12 C47 C46 114.0(6) . . ?
N12 C47 C43 116.4(6) . . ?
C46 C47 C43 103.4(6) . . ?
N12 C47 H47 107.5 . . ?
C46 C47 H47 107.5 . . ?
C43 C47 H47 107.5 . . ?
C1 C48 N12 112.1(6) 2_666 . ?
C1 C48 H48A 109.2 2_666 . ?
N12 C48 H48A 109.2 . . ?
C1 C48 H48B 109.2 2_666 . ?
N12 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
N1C C1C C2C 176(3) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
H1WA O1W H1WB 108.0 . . ?
H3WA O3W H3WB 108.1 . . ?
H5WA O5W H5WB 108.1 . . ?
H7WA O7W H7WB 108.0 . . ?
H8WA O8W H8WB 108.1 . . ?

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 0.6(10) . . . . ?
Cu1 N1 C1 C2 176.5(5) . . . . ?
C5 N1 C1 C48 178.3(6) . . . 2_666 ?
Cu1 N1 C1 C48 -5.8(8) . . . 2_666 ?
N1 C1 C2 C3 -0.7(11) . . . . ?
C48 C1 C2 C3 -178.1(7) 2_666 . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C1 N1 C5 C4 -0.1(10) . . . . ?
Cu1 N1 C5 C4 -176.0(5) . . . . ?
C1 N1 C5 C6 -174.8(6) . . . . ?
Cu1 N1 C5 C6 9.4(8) . . . . ?
C3 C4 C5 N1 -0.3(11) . . . . ?
C3 C4 C5 C6 173.8(7) . . . . ?
N1 C5 C6 N2 -21.7(9) . . . . ?
C4 C5 C6 N2 164.0(7) . . . . ?
C7 N2 C6 C5 164.3(6) . . . . ?
Cu1 N2 C6 C5 23.7(7) . . . . ?
C6 N2 C7 C11 -64.1(8) . . . . ?
Cu1 N2 C7 C11 71.4(7) . . . . ?
C6 N2 C7 C8 54.1(8) . . . . ?
Cu1 N2 C7 C8 -170.5(5) . . . . ?
N2 C7 C8 C9 -100.7(7) . . . . ?
C11 C7 C8 C9 22.0(8) . . . . ?
C7 C8 C9 C10 -35.2(8) . . . . ?
C8 C9 C10 C11 34.8(9) . . . . ?
C12 N3 C11 C10 53.4(8) . . . . ?
Cu2 N3 C11 C10 -173.4(5) . . . . ?
C12 N3 C11 C7 -68.1(8) . . . . ?
Cu2 N3 C11 C7 65.0(7) . . . . ?
C9 C10 C11 N3 -145.9(7) . . . . ?
C9 C10 C11 C7 -21.5(8) . . . . ?
N2 C7 C11 N3 -112.0(7) . . . . ?
C8 C7 C11 N3 124.8(6) . . . . ?
N2 C7 C11 C10 122.8(7) . . . . ?
C8 C7 C11 C10 -0.3(7) . . . . ?
C11 N3 C12 C13 144.6(6) . . . . ?
Cu2 N3 C12 C13 7.6(7) . . . . ?
C17 N4 C13 C14 1.0(10) . . . . ?
Cu2 N4 C13 C14 -175.0(5) . . . . ?
C17 N4 C13 C12 -179.0(6) . . . . ?
Cu2 N4 C13 C12 5.0(8) . . . . ?
N3 C12 C13 N4 -8.3(9) . . . . ?
N3 C12 C13 C14 171.7(6) . . . . ?
N4 C13 C14 C15 -0.5(10) . . . . ?
C12 C13 C14 C15 179.4(7) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C13 N4 C17 C16 -0.8(10) . . . . ?
Cu2 N4 C17 C16 175.3(5) . . . . ?
C13 N4 C17 C18 178.5(6) . . . . ?
Cu2 N4 C17 C18 -5.4(8) . . . . ?
C15 C16 C17 N4 0.1(10) . . . . ?
C15 C16 C17 C18 -179.0(7) . . . . ?
N4 C17 C18 N5 30.1(8) . . . . ?
C16 C17 C18 N5 -150.7(6) . . . . ?
C19 N5 C18 C17 94.0(7) . . . . ?
Cu2 N5 C18 C17 -36.5(6) . . . . ?
C18 N5 C19 C23 -78.7(7) . . . . ?
Cu2 N5 C19 C23 42.6(7) . . . . ?
C18 N5 C19 C20 163.8(6) . . . . ?
Cu2 N5 C19 C20 -74.9(6) . . . . ?
N5 C19 C20 C21 119.8(6) . . . . ?
C23 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C22 -24.2(7) . . . . ?
C20 C21 C22 C23 40.5(6) . . . . ?
C24 N6 C23 C22 170.1(5) . . . . ?
Cu3 N6 C23 C22 52.1(6) . . . . ?
C24 N6 C23 C19 -76.7(6) . . . . ?
Cu3 N6 C23 C19 165.3(4) . . . . ?
C21 C22 C23 N6 77.3(6) . . . . ?
C21 C22 C23 C19 -40.5(6) . . . . ?
N5 C19 C23 N6 147.3(5) . . . . ?
C20 C19 C23 N6 -92.7(6) . . . . ?
N5 C19 C23 C22 -94.3(6) . . . . ?
C20 C19 C23 C22 25.6(7) . . . . ?
C23 N6 C24 C25 -85.9(6) . . . . ?
Cu3 N6 C24 C25 37.7(6) . . . . ?
C29 N7 C25 C26 0.5(9) . . . . ?
Cu3 N7 C25 C26 -179.3(4) . . . . ?
C29 N7 C25 C24 -176.1(6) . . . . ?
Cu3 N7 C25 C24 4.1(7) . . . . ?
N6 C24 C25 N7 -29.3(7) . . . . ?
N6 C24 C25 C26 154.3(6) . . . . ?
N7 C25 C26 C27 1.2(9) . . . . ?
C24 C25 C26 C27 177.3(6) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C25 N7 C29 C28 -2.5(10) . . . . ?
Cu3 N7 C29 C28 177.4(5) . . . . ?
C25 N7 C29 C30 174.3(6) . . . . ?
Cu3 N7 C29 C30 -5.9(8) . . . . ?
C27 C28 C29 N7 2.6(10) . . . . ?
C27 C28 C29 C30 -173.8(7) . . . . ?
C31 N8 C30 C29 -153.6(6) . . . . ?
Cu3 N8 C30 C29 -12.8(7) . . . . ?
N7 C29 C30 N8 12.4(9) . . . . ?
C28 C29 C30 N8 -171.0(7) . . . . ?
C30 N8 C31 C32X -54.1(8) . . . . ?
Cu3 N8 C31 C32X 169.4(5) . . . . ?
C30 N8 C31 C32 -54.1(8) . . . . ?
Cu3 N8 C31 C32 169.4(5) . . . . ?
C30 N8 C31 C35 67.7(8) . . . . ?
Cu3 N8 C31 C35 -68.8(7) . . . . ?
N8 C31 C32 C33 151.5(8) . . . . ?
C35 C31 C32 C33 25.5(9) . . . . ?
C31 C32 C33 C34 -38.3(10) . . . . ?
C32 C33 C34 C35 36.7(11) . . . . ?
N8 C31 C32X C33X 105.0(9) . . . . ?
C35 C31 C32X C33X -21.1(10) . . . . ?
C31 C32X C33X C34X 37.2(13) . . . . ?
C32X C33X C34X C35 -39.0(13) . . . . ?
C36 N9 C35 C31 65.0(8) . . . . ?
Cu4 N9 C35 C31 -70.8(7) . . . . ?
C36 N9 C35 C34X -54.3(8) . . . . ?
Cu4 N9 C35 C34X 169.9(5) . . . . ?
C36 N9 C35 C34 -54.3(8) . . . . ?
Cu4 N9 C35 C34 169.9(5) . . . . ?
N8 C31 C35 N9 107.2(7) . . . . ?
C32X C31 C35 N9 -126.9(7) . . . . ?
C32 C31 C35 N9 -126.9(7) . . . . ?
N8 C31 C35 C34X -128.8(7) . . . . ?
C32X C31 C35 C34X -2.8(8) . . . . ?
N8 C31 C35 C34 -128.8(7) . . . . ?
C32 C31 C35 C34 -2.8(8) . . . . ?
C33X C34X C35 N9 149.9(9) . . . . ?
C33X C34X C35 C31 25.5(10) . . . . ?
C33 C34 C35 N9 103.9(9) . . . . ?
C33 C34 C35 C31 -20.5(9) . . . . ?
C35 N9 C36 C37 -163.3(7) . . . . ?
Cu4 N9 C36 C37 -22.9(8) . . . . ?
C41 N10 C37 C38 -1.7(15) . . . . ?
Cu4 N10 C37 C38 172.2(9) . . . . ?
C41 N10 C37 C36 177.7(8) . . . . ?
Cu4 N10 C37 C36 -8.4(11) . . . . ?
N9 C36 C37 N10 20.8(11) . . . . ?
N9 C36 C37 C38 -159.9(11) . . . . ?
N10 C37 C38 C39 -0.7(19) . . . . ?
C36 C37 C38 C39 180.0(12) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C37 N10 C41 C40 2.9(15) . . . . ?
Cu4 N10 C41 C40 -171.1(9) . . . . ?
C37 N10 C41 C42 -178.3(8) . . . . ?
Cu4 N10 C41 C42 7.8(10) . . . . ?
C39 C40 C41 N10 -1.6(19) . . . . ?
C39 C40 C41 C42 179.7(12) . . . . ?
C43 N11 C42 C41 -97.4(8) . . . . ?
Cu4 N11 C42 C41 26.8(8) . . . . ?
N10 C41 C42 N11 -23.6(11) . . . . ?
C40 C41 C42 N11 155.2(11) . . . . ?
C42 N11 C43 C44 57.3(9) . . . . ?
Cu4 N11 C43 C44 -65.6(8) . . . . ?
C42 N11 C43 C47 -64.4(8) . . . . ?
Cu4 N11 C43 C47 172.7(5) . . . . ?
N11 C43 C44 C45 -119.7(8) . . . . ?
C47 C43 C44 C45 6.8(10) . . . . ?
C43 C44 C45 C46 -28.8(11) . . . . ?
C44 C45 C46 C47 39.8(10) . . . . ?
C48 N12 C47 C46 63.1(9) . . . . ?
Cu1 N12 C47 C46 -59.7(7) 2_666 . . . ?
C48 N12 C47 C43 -57.2(8) . . . . ?
Cu1 N12 C47 C43 180.0(5) 2_666 . . . ?
C45 C46 C47 N12 -161.9(8) . . . . ?
C45 C46 C47 C43 -34.5(9) . . . . ?
N11 C43 C47 N12 -91.2(8) . . . . ?
C44 C43 C47 N12 142.7(7) . . . . ?
N11 C43 C47 C46 143.0(7) . . . . ?
C44 C43 C47 C46 16.8(8) . . . . ?
C47 N12 C48 C1 -101.6(7) . . . 2_666 ?
Cu1 N12 C48 C1 23.6(7) 2_666 . . 2_666 ?

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
N2 H2 O1W 1.00 2.04 3.027(8) 169.3 .
N3 H3 Cl5 1.00 2.20 3.191(7) 169.0 .
N5 H5 Cl6 1.00 2.46 3.448(6) 170.4 2_666
N6 H6 Cl6 1.00 2.39 3.360(6) 163.5 .
N8 H8 Cl7 1.00 2.17 3.010(7) 140.7 .
N9 H9 Cl8 1.00 2.11 3.070(8) 160.9 .
N11 H11 Cl6 1.00 2.31 3.302(6) 169.2 .
N12 H12 Cl6 1.00 2.34 3.322(6) 166.0 .
C6 H6A Cl8 0.99 2.74 3.681(9) 159.9 1_665
C8 H8B Cl10 0.99 2.74 3.667(9) 156.5 .
C10 H10B O6W 0.99 2.39 3.21(2) 139.4 2_777
C12 H12A Cl10 0.99 2.69 3.534(9) 143.6 .
C18 H18B Cl9 0.99 2.64 3.542(8) 151.5 .
C22 H22B Cl4 0.99 2.71 3.456(7) 132.9 .
C23 H23 N4 1.00 2.59 3.385(9) 136.4 .
C24 H24A Cl9 0.99 2.82 3.451(7) 122.5 2_566
C26 H26 O7W 0.95 2.58 3.502(10) 163.8 .
C43 H43 Cl3 1.00 2.84 3.479(9) 122.2 .
C47 H47 Cl1 1.00 2.83 3.452(7) 120.8 2_666
C2C H2CB Cl4 0.98 2.62 3.483(13) 146.6 .
C2C H2CC O2Y 0.98 2.42 3.26(4) 143.0 1_545
O1W H1WA O2W 0.84 2.51 3.145(14) 132.8 .
O1W H1WA O2X 0.84 1.83 2.58(3) 146.7 .
O1W H1WB Cl8 0.84 2.27 3.081(7) 161.5 1_665
O3W H3WA O4W 0.84 2.12 2.804(16) 138.0 .
O3W H3WA O4X 0.84 1.98 2.73(2) 149.3 .
O3W H3WB Cl10 0.84 2.29 3.124(9) 173.2 .
O5W H5WA Cl8 0.84 2.32 2.994(11) 137.7 1_565
O5W H5WB Cl10 0.84 2.30 2.976(12) 138.0 .
O7W H7WA Cl9 0.84 2.15 2.896(8) 147.7 .
O7W H7WB Cl9 0.84 2.12 2.959(9) 175.8 2_566
O8W H8WA O2Y 0.84 1.82 2.53(3) 141.2 2_676
O8W H8WB Cl9 0.84 2.12 2.868(12) 147.4 .

_refine_diff_density_max         1.310
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.144

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

data_3_cul88s1
_database_code_depnum_ccdc_archive 'CCDC 2290071'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-08-22 deposited with the CCDC.	2023-10-25 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         
'[Cu8 (C96 H136 N24) 2(S O4) 16(H2 O)], 6(S O4), 2(C2 H3 N), 33.5(H2 O)'
_chemical_formula_sum            'C100 H241 Cu8 N26 O81.5 S8'
_chemical_formula_weight         3876.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.591(3)
_cell_length_b                   17.137(2)
_cell_length_c                   18.252(3)
_cell_angle_alpha                104.80(2)
_cell_angle_beta                 104.09(2)
_cell_angle_gamma                112.11(2)
_cell_volume                     4042.0(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19174
_cell_measurement_theta_min      2.6800
_cell_measurement_theta_max      71.4530

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             2035
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.017
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            55035
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         73.592
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             15514
_reflns_number_gt                10376
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1146P)²+4.2204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15514
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1905
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.084
_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
Cu1 Cu 0.66203(6) 0.92567(5) 0.22628(4) 0.04355(19) Uani 1 1 d . . . . .
Cu2 Cu 0.36422(6) 0.50528(5) 0.23821(5) 0.0493(2) Uani 1 1 d . . . . .
Cu3 Cu 0.23703(6) 0.05761(5) 0.21359(4) 0.04137(19) Uani 1 1 d . . . . .
Cu4 Cu 0.17774(6) -0.14186(6) 0.44106(5) 0.0515(2) Uani 1 1 d . . . . .
N1 N 0.7151(3) 0.8982(3) 0.1447(3) 0.0469(10) Uani 1 1 d . . . . .
N2 N 0.5834(4) 0.7848(3) 0.1845(3) 0.0490(10) Uani 1 1 d . . . . .
H2 H 0.5109 0.7682 0.1687 0.059 Uiso 1 1 calc R U . . .
N3 N 0.4496(3) 0.6380(3) 0.2513(3) 0.0496(11) Uani 1 1 d . . . . .
H3 H 0.4090 0.6480 0.2065 0.060 Uiso 1 1 calc R U . . .
N4 N 0.3536(3) 0.5654(3) 0.3372(3) 0.0494(11) Uani 1 1 d . . . . .
N5 N 0.3048(3) 0.3941(3) 0.2650(3) 0.0475(10) Uani 1 1 d . . . . .
H5 H 0.2522 0.3431 0.2128 0.057 Uiso 1 1 calc R U . . .
N6 N 0.3040(3) 0.1917(3) 0.2190(2) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.2506 0.1955 0.1791 0.047 Uiso 1 1 calc R U . . .
N7 N 0.2965(3) 0.0384(3) 0.1345(2) 0.0389(9) Uani 1 1 d . . . . .
N8 N 0.1929(3) -0.0836(3) 0.1835(3) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.2507 -0.0843 0.2214 0.054 Uiso 1 1 calc R U . . .
C1 C 0.7853(4) 0.9678(4) 0.1384(4) 0.0544(14) Uani 1 1 d . . . . .
C2 C 0.8293(5) 0.9512(5) 0.0821(4) 0.0657(17) Uani 1 1 d . . . . .
H2A H 0.8798 1.0000 0.0774 0.079 Uiso 1 1 calc R U . . .
C3 C 0.7970(5) 0.8616(5) 0.0336(4) 0.0640(17) Uani 1 1 d . . . . .
H3A H 0.8263 0.8484 -0.0047 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7223(5) 0.7904(5) 0.0400(3) 0.0564(15) Uani 1 1 d . . . . .
H4 H 0.6994 0.7288 0.0057 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6818(4) 0.8111(4) 0.0974(3) 0.0490(13) Uani 1 1 d . . . . .
C6 C 0.5966(5) 0.7420(4) 0.1088(4) 0.0587(15) Uani 1 1 d . . . . .
H6A H 0.5340 0.7168 0.0607 0.070 Uiso 1 1 calc R U . . .
H6B H 0.6104 0.6910 0.1125 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6103(4) 0.7558(4) 0.2532(4) 0.0508(13) Uani 1 1 d . . . . .
H7 H 0.6053 0.7955 0.3010 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7171(5) 0.7683(5) 0.2812(5) 0.0705(18) Uani 1 1 d . . . . .
H8A H 0.7313 0.7391 0.2346 0.085 Uiso 1 1 calc R U . . .
H8B H 0.7669 0.8337 0.3088 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7166(5) 0.7202(5) 0.3408(5) 0.0735(19) Uani 1 1 d . . . . .
H9A H 0.7251 0.7598 0.3949 0.088 Uiso 1 1 calc R U . . .
H9B H 0.7706 0.7023 0.3480 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6123(5) 0.6352(5) 0.2993(5) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.6172 0.5811 0.2692 0.092 Uiso 1 1 calc R U . . .
H10B H 0.5850 0.6225 0.3409 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5446(4) 0.6558(4) 0.2402(4) 0.0502(13) Uani 1 1 d . . . . .
H11 H 0.5287 0.6157 0.1831 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4604(6) 0.7025(4) 0.3299(5) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.5313 0.7345 0.3679 0.095 Uiso 1 1 calc R U . . .
H12B H 0.4424 0.7491 0.3187 0.095 Uiso 1 1 calc R U . . .
C13 C 0.3970(5) 0.6565(4) 0.3699(4) 0.0560(14) Uani 1 1 d . . . . .
C14 C 0.3835(5) 0.7000(4) 0.4381(4) 0.0584(15) Uani 1 1 d . . . . .
H14 H 0.4132 0.7647 0.4614 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3275(5) 0.6490(4) 0.4713(4) 0.0623(16) Uani 1 1 d . . . . .
H15 H 0.3184 0.6784 0.5184 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2832(5) 0.5541(4) 0.4369(4) 0.0561(14) Uani 1 1 d . . . . .
H16 H 0.2444 0.5182 0.4601 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2972(4) 0.5134(4) 0.3681(3) 0.0471(12) Uani 1 1 d . . . . .
C18 C 0.2539(4) 0.4122(4) 0.3208(4) 0.0501(13) Uani 1 1 d . . . . .
H18A H 0.2611 0.3818 0.3595 0.060 Uiso 1 1 calc R U . . .
H18B H 0.1816 0.3865 0.2886 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3818(4) 0.3653(4) 0.2946(4) 0.0537(14) Uani 1 1 d . . . . .
H19 H 0.4186 0.3647 0.2568 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4581(5) 0.4286(5) 0.3820(5) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.5266 0.4559 0.3822 0.097 Uiso 1 1 calc R U . . .
H20B H 0.4428 0.4784 0.4049 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4497(7) 0.3698(6) 0.4316(5) 0.100(3) Uani 1 1 d . . . . .
H21A H 0.5154 0.3917 0.4748 0.120 Uiso 1 1 calc R U . . .
H21B H 0.4013 0.3711 0.4578 0.120 Uiso 1 1 calc R U . . .
C22 C 0.4141(5) 0.2753(4) 0.3722(3) 0.0607(16) Uani 1 1 d . . . . .
H22A H 0.3831 0.2288 0.3936 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4693 0.2682 0.3590 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3369(4) 0.2689(3) 0.2979(3) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.2760 0.2602 0.3108 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3820(4) 0.2012(3) 0.1833(3) 0.0439(11) Uani 1 1 d . . . . .
H24A H 0.4482 0.2279 0.2278 0.053 Uiso 1 1 calc R U . . .
H24B H 0.3849 0.2430 0.1542 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3587(4) 0.1099(4) 0.1248(3) 0.0394(10) Uani 1 1 d . . . . .
C26 C 0.4006(4) 0.0980(4) 0.0666(3) 0.0491(13) Uani 1 1 d . . . . .
H26 H 0.4443 0.1488 0.0590 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3765(5) 0.0097(5) 0.0198(3) 0.0591(16) Uani 1 1 d . . . . .
H27 H 0.4056 -0.0005 -0.0194 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3117(5) -0.0625(4) 0.0297(3) 0.0575(15) Uani 1 1 d . . . . .
H28 H 0.2948 -0.1230 -0.0031 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2705(4) -0.0477(4) 0.0874(3) 0.0459(12) Uani 1 1 d . . . . .
C30 C 0.1953(4) -0.1194(4) 0.1018(3) 0.0487(13) Uani 1 1 d . . . . .
H30A H 0.1285 -0.1432 0.0592 0.058 Uiso 1 1 calc R U . . .
H30B H 0.2115 -0.1706 0.0973 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1038(4) -0.1511(4) 0.1901(3) 0.0460(12) Uani 1 1 d . . . . .
H31 H 0.0927 -0.2139 0.1602 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0078(4) -0.1458(4) 0.1559(4) 0.0511(13) Uani 1 1 d . . . . .
H32A H -0.0222 -0.1760 0.0954 0.061 Uiso 1 1 calc R U . . .
H32B H 0.0208 -0.0814 0.1719 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0612(4) -0.1956(4) 0.1937(4) 0.0583(14) Uani 1 1 d . . . . .
H33A H -0.1132 -0.2569 0.1528 0.070 Uiso 1 1 calc R U . . .
H33B H -0.0946 -0.1606 0.2137 0.070 Uiso 1 1 calc R U . . .
C34 C 0.0065(5) -0.2039(5) 0.2656(4) 0.0644(17) Uani 1 1 d . . . . .
H34A H -0.0066 -0.1845 0.3159 0.077 Uiso 1 1 calc R U . . .
H34B H -0.0042 -0.2675 0.2520 0.077 Uiso 1 1 calc R U . . .
C35 C 0.1128(4) -0.1396(4) 0.2768(3) 0.0496(13) Uani 1 1 d . . . . .
H35 H 0.1276 -0.0756 0.3071 0.059 Uiso 1 1 calc R U . A 1
C48 C 0.1924(5) -0.0605(4) 0.8069(5) 0.0664(17) Uani 1 1 d . . . . .
H48A H 0.1210 -0.1040 0.7899 0.080 Uiso 1 1 calc R U . B 1
H48B H 0.2335 -0.0830 0.8368 0.080 Uiso 1 1 calc R U . B 1
N9 N 0.1885(4) -0.1593(3) 0.3274(3) 0.0500(11) Uani 0.723(8) 1 d D U P C 1
H9 H 0.2569 -0.1136 0.3360 0.060 Uiso 0.723(8) 1 calc R U P C 1
N10 N 0.1222(8) -0.2680(5) 0.4013(5) 0.058(3) Uani 0.723(8) 1 d D U P C 1
N11 N 0.1503(5) -0.1509(5) 0.5426(3) 0.0504(17) Uani 0.723(8) 1 d D U P C 1
H11A H 0.2131 -0.1429 0.5819 0.060 Uiso 0.723(8) 1 calc R U P C 1
C36 C 0.1784(12) -0.2520(6) 0.2918(6) 0.071(3) Uani 0.723(8) 1 d D U P C 1
H36A H 0.2454 -0.2474 0.2991 0.085 Uiso 0.723(8) 1 calc R U P C 1
H36B H 0.1378 -0.2797 0.2323 0.085 Uiso 0.723(8) 1 calc R U P C 1
C37 C 0.1292(10) -0.3122(5) 0.3325(5) 0.058(3) Uani 0.723(8) 1 d D U P C 1
C38 C 0.1007(9) -0.4048(5) 0.3068(6) 0.066(3) Uani 0.723(8) 1 d D U P C 1
H38 H 0.1094 -0.4357 0.2602 0.079 Uiso 0.723(8) 1 calc R U P C 1
C39 C 0.0581(8) -0.4514(6) 0.3532(8) 0.073(3) Uani 0.723(8) 1 d D U P C 1
H39 H 0.0347 -0.5153 0.3366 0.087 Uiso 0.723(8) 1 calc R U P C 1
C40 C 0.0509(8) -0.4040(7) 0.4213(7) 0.073(3) Uani 0.723(8) 1 d D U P C 1
H40 H 0.0246 -0.4357 0.4529 0.087 Uiso 0.723(8) 1 calc R U P C 1
C41 C 0.0805(7) -0.3105(7) 0.4469(6) 0.064(3) Uani 0.723(8) 1 d D U P C 1
C42 C 0.0750(7) -0.2471(8) 0.5169(6) 0.066(2) Uani 0.723(8) 1 d D U P C 1
H42A H 0.0073 -0.2517 0.5007 0.079 Uiso 0.723(8) 1 calc R U P C 1
H42B H 0.0856 -0.2659 0.5639 0.079 Uiso 0.723(8) 1 calc R U P C 1
C43 C 0.1244(5) -0.0839(4) 0.5883(4) 0.0445(18) Uani 0.723(8) 1 d D U P C 1
H43 H 0.1802 -0.0229 0.6005 0.053 Uiso 0.723(8) 1 calc R U P C 1
C44 C 0.0304(6) -0.0841(6) 0.5381(5) 0.061(2) Uani 0.723(8) 1 d D U P C 1
H44A H 0.0438 -0.0531 0.5001 0.073 Uiso 0.723(8) 1 calc R U P C 1
H44B H -0.0245 -0.1472 0.5061 0.073 Uiso 0.723(8) 1 calc R U P C 1
C45 C 0.0061(9) -0.0346(10) 0.5990(6) 0.112(4) Uani 0.723(8) 1 d D U P C 1
H45A H -0.0654 -0.0696 0.5893 0.134 Uiso 0.723(8) 1 calc R U P C 1
H45B H 0.0177 0.0250 0.5954 0.134 Uiso 0.723(8) 1 calc R U P C 1
C46 C 0.0725(5) -0.0192(5) 0.6854(5) 0.054(2) Uani 0.723(8) 1 d D . P C 1
H46A H 0.1245 0.0454 0.7153 0.065 Uiso 0.723(8) 1 calc R U P C 1
H46B H 0.0316 -0.0359 0.7181 0.065 Uiso 0.723(8) 1 calc R U P C 1
C47 C 0.1185(4) -0.0803(5) 0.6688(4) 0.0457(18) Uani 0.723(8) 1 d D U P C 1
H47 H 0.0699 -0.1427 0.6612 0.055 Uiso 0.723(8) 1 calc R U P C 1
N12 N 0.2159(3) -0.0542(3) 0.7322(3) 0.0542(12) Uani 0.723(8) 1 d D U P C 1
H12 H 0.2375 -0.1012 0.7133 0.065 Uiso 0.723(8) 1 calc R U P C 1
N9X N 0.1885(4) -0.1593(3) 0.3274(3) 0.0500(11) Uani 0.277(8) 1 d D U P C 2
H9X H 0.2546 -0.1073 0.3395 0.060 Uiso 0.277(8) 1 calc R U P C 2
N10X N 0.1236(19) -0.2836(6) 0.3876(9) 0.047(6) Uiso 0.277(8) 1 d D U P C 2
N11X N 0.1273(9) -0.1876(8) 0.5285(5) 0.034(4) Uiso 0.277(8) 1 d D U P C 2
H11X H 0.1898 -0.1813 0.5668 0.040 Uiso 0.277(8) 1 calc R U P C 2
C36X C 0.2002(19) -0.2419(8) 0.2946(14) 0.052(7) Uiso 0.277(8) 1 d D U P C 2
H36C H 0.2722 -0.2251 0.3124 0.062 Uiso 0.277(8) 1 calc R U P C 2
H36D H 0.1713 -0.2667 0.2340 0.062 Uiso 0.277(8) 1 calc R U P C 2
C37X C 0.1483(18) -0.3139(7) 0.3245(11) 0.044(6) Uiso 0.277(8) 1 d D U P C 2
C38X C 0.117(2) -0.4062(7) 0.2853(14) 0.057(6) Uiso 0.277(8) 1 d D U P C 2
H38X H 0.1260 -0.4291 0.2363 0.069 Uiso 0.277(8) 1 calc R U P C 2
C39X C 0.070(2) -0.4651(7) 0.3216(13) 0.064(7) Uiso 0.277(8) 1 d D U P C 2
H39X H 0.0522 -0.5280 0.3000 0.077 Uiso 0.277(8) 1 calc R U P C 2
C40X C 0.050(2) -0.4307(9) 0.3875(15) 0.064(7) Uiso 0.277(8) 1 d D U P C 2
H40X H 0.0152 -0.4714 0.4093 0.077 Uiso 0.277(8) 1 calc R U P C 2
C41X C 0.0790(13) -0.3378(7) 0.4245(9) 0.034(5) Uiso 0.277(8) 1 d D U P C 2
C42X C 0.0615(13) -0.2876(10) 0.4946(10) 0.055(6) Uiso 0.277(8) 1 d D U P C 2
H42C H -0.0092 -0.3000 0.4759 0.066 Uiso 0.277(8) 1 calc R U P C 2
H42D H 0.0731 -0.3109 0.5385 0.066 Uiso 0.277(8) 1 calc R U P C 2
C43X C 0.0954(7) -0.1371(7) 0.5863(5) 0.055(5) Uiso 0.277(8) 1 d D U P C 2
H43X H 0.0722 -0.1783 0.6152 0.065 Uiso 0.277(8) 1 calc R U P C 2
C44X C 0.0013(9) -0.1328(11) 0.5430(8) 0.064(6) Uiso 0.277(8) 1 d D U P C 2
H44C H 0.0023 -0.1225 0.4922 0.077 Uiso 0.277(8) 1 calc R U P C 2
H44D H -0.0597 -0.1898 0.5293 0.077 Uiso 0.277(8) 1 calc R U P C 2
C45X C 0.0057(13) -0.0564(15) 0.6024(11) 0.135(10) Uiso 0.277(8) 1 d D U P C 2
H45C H -0.0320 -0.0775 0.6360 0.161 Uiso 0.277(8) 1 calc R U P C 2
H45D H -0.0241 -0.0249 0.5745 0.161 Uiso 0.277(8) 1 calc R U P C 2
C46X C 0.1176(13) 0.0096(9) 0.6575(9) 0.107(11) Uiso 0.277(8) 1 d D . P C 2
H46C H 0.1462 0.0573 0.6366 0.129 Uiso 0.277(8) 1 calc R U P C 2
H46D H 0.1253 0.0395 0.7145 0.129 Uiso 0.277(8) 1 calc R U P C 2
C47X C 0.1676(8) -0.0490(7) 0.6536(5) 0.053(5) Uiso 0.277(8) 1 d D U P C 2
H47X H 0.2229 -0.0211 0.6351 0.064 Uiso 0.277(8) 1 calc R U P C 2
N12X N 0.2159(3) -0.0542(3) 0.7322(3) 0.0542(12) Uani 0.277(8) 1 d D U P C 2
H12X H 0.2416 -0.0990 0.7176 0.065 Uiso 0.277(8) 1 calc R U P C 2
N1C N 0.8494(7) 0.6013(6) 0.2972(6) 0.111(3) Uani 1 1 d . . . . .
C1C C 0.8335(7) 0.5517(7) 0.2350(6) 0.087(2) Uani 1 1 d . . . . .
C2C C 0.8201(8) 0.4917(8) 0.1584(6) 0.119(3) Uani 1 1 d . . . . .
H2CA H 0.8853 0.4982 0.1582 0.179 Uiso 1 1 calc R U . . .
H2CB H 0.7889 0.5068 0.1144 0.179 Uiso 1 1 calc R U . . .
H2CC H 0.7770 0.4285 0.1497 0.179 Uiso 1 1 calc R U . . .
S2 S 0.05106(9) 0.21981(8) 0.09977(7) 0.0427(3) Uani 1 1 d D . . . .
O5S O 0.1561(2) 0.2401(2) 0.1260(2) 0.0487(9) Uani 1 1 d D . . . .
O6S O -0.0093(3) 0.1238(2) 0.0450(2) 0.0588(10) Uani 1 1 d D . . . .
O7S O 0.0238(3) 0.2365(3) 0.1714(2) 0.0585(10) Uani 1 1 d D . . . .
O8S O 0.0359(3) 0.2804(3) 0.0592(2) 0.0649(12) Uani 1 1 d D . . . .
S1 S 0.3095(4) 0.6985(4) 0.0958(3) 0.0615(16) Uani 0.488(11) 1 d D U P D 1
O1S O 0.3632(7) 0.6466(7) 0.0780(7) 0.076(4) Uani 0.488(11) 1 d D U P D 1
O2S O 0.3857(5) 0.7908(5) 0.1522(6) 0.090(5) Uani 0.488(11) 1 d D U P D 1
O3S O 0.2525(7) 0.6997(6) 0.0203(5) 0.069(3) Uani 0.488(11) 1 d D U P D 1
O4S O 0.2406(7) 0.6556(7) 0.1331(6) 0.106(5) Uani 0.488(11) 1 d D . P D 1
S1X S 0.2824(6) 0.6606(7) 0.0961(5) 0.069(2) Uiso 0.287(9) 1 d D U P E 2
O1X O 0.2501(13) 0.7073(11) 0.0476(9) 0.059(6) Uiso 0.287(9) 1 d D U P E 2
O2X O 0.1928(10) 0.5858(10) 0.0908(12) 0.098(7) Uiso 0.287(9) 1 d D . P E 2
O3X O 0.3433(14) 0.6254(14) 0.0638(13) 0.145(12) Uiso 0.287(9) 1 d D U P E 2
O4X O 0.3437(13) 0.7251(13) 0.1820(6) 0.116(8) Uiso 0.287(9) 1 d D U P E 2
S1Y S 0.2990(8) 0.6966(8) 0.1098(6) 0.045(3) Uiso 0.224(9) 1 d D U P F 3
O1Y O 0.3037(14) 0.6785(13) 0.1841(8) 0.070(6) Uiso 0.224(9) 1 d D U P F 3
O2Y O 0.3502(14) 0.7957(8) 0.1342(13) 0.081(8) Uiso 0.224(9) 1 d D U P F 3
O3Y O 0.1953(9) 0.6584(12) 0.0550(10) 0.078(7) Uiso 0.224(9) 1 d D . P F 3
O4Y O 0.3494(16) 0.6547(16) 0.0667(12) 0.092(10) Uiso 0.224(9) 1 d D U P F 3
S3 S 0.28529(11) 0.06287(10) 0.48159(8) 0.0506(3) Uani 1 1 d . . . . .
O9S O 0.2578(4) 0.1254(3) 0.4528(2) 0.0654(12) Uani 1 1 d . . . . .
O10S O 0.1939(3) -0.0199(3) 0.4649(2) 0.0555(10) Uani 1 1 d . . . . .
O11S O 0.3430(4) 0.0344(4) 0.4384(3) 0.0778(14) Uani 1 1 d . . . . .
O12S O 0.3423(4) 0.1044(3) 0.5690(3) 0.0905(18) Uani 1 1 d . . . . .
S4 S 0.3771(3) -0.1601(3) 0.6959(2) 0.0476(9) Uani 0.739(11) 1 d D U P G 1
O13S O 0.4065(6) -0.1183(4) 0.7840(3) 0.074(2) Uani 0.739(11) 1 d D U P G 1
O14S O 0.2682(4) -0.1991(6) 0.6587(6) 0.089(4) Uani 0.739(11) 1 d D U P G 1
O15S O 0.4072(6) -0.2310(6) 0.6750(4) 0.086(3) Uani 0.739(11) 1 d D U P G 1
O16S O 0.4242(4) -0.0896(5) 0.6652(3) 0.066(2) Uani 0.739(11) 1 d D . P G 1
S4X S 0.3621(7) -0.1927(6) 0.6811(6) 0.039(2) Uani 0.261(11) 1 d D U P G 2
O13X O 0.4197(13) -0.1310(11) 0.7668(7) 0.093(9) Uiso 0.261(11) 1 d D U P G 2
O14X O 0.2632(7) -0.1976(9) 0.6588(9) 0.026(4) Uiso 0.261(11) 1 d D U P G 2
O15X O 0.3540(13) -0.2830(8) 0.6693(10) 0.063(5) Uiso 0.261(11) 1 d D U P G 2
O16X O 0.4126(11) -0.1571(14) 0.6292(11) 0.082(7) Uiso 0.261(11) 1 d D . P G 2
O1W O 0.5464(3) 0.9448(3) 0.1471(3) 0.0731(13) Uani 1 1 d D . . . .
H1WA H 0.5384 0.9911 0.1634 0.110 Uiso 1 1 d DR U . . .
H1WB H 0.4945 0.9045 0.1066 0.110 Uiso 1 1 d DR U . . .
O2W O 0.6188(3) 0.9537(3) 0.3164(3) 0.0649(12) Uani 1 1 d D . . . .
H2WA H 0.6360 0.9487 0.3616 0.097 Uiso 1 1 d DR U . . .
H2WB H 0.5999 0.9940 0.3223 0.097 Uiso 1 1 d DR U . . .
O3W O 0.2131(3) 0.4861(4) 0.1647(3) 0.0858(16) Uani 1 1 d D . . . .
H3WA H 0.2240 0.5291 0.1482 0.129 Uiso 1 1 d DR U . . .
H3WB H 0.1691 0.4375 0.1252 0.129 Uiso 1 1 d DR U . . .
O4W O 0.3805(3) 0.4391(3) 0.1433(3) 0.0605(10) Uani 1 1 d D . . . .
H4WA H 0.4329 0.4377 0.1404 0.091 Uiso 1 1 d DR U . . .
H4WB H 0.3494 0.4406 0.0995 0.091 Uiso 1 1 d DR U . . .
O5W O 0.0926(3) 0.0298(2) 0.1021(2) 0.0482(9) Uani 1 1 d D . . . .
H5WA H 0.0781 -0.0091 0.0561 0.072 Uiso 1 1 d DR U . . .
H5WB H 0.0659 0.0629 0.0945 0.072 Uiso 1 1 d DR U . . .
O6W O 0.1726(3) 0.0765(2) 0.2903(2) 0.0441(8) Uani 1 1 d D . . . .
H6WA H 0.1439 0.1082 0.2825 0.066 Uiso 1 1 d DR U . . .
H6WB H 0.2024 0.0946 0.3412 0.066 Uiso 1 1 d DR U . . .
O7W O 0.3830(3) 0.0741(3) 0.3155(3) 0.0745(13) Uani 1 1 d D . . . .
H7WA H 0.3682 0.0592 0.3529 0.112 Uiso 1 1 d DR U . . .
H7WB H 0.4452 0.0953 0.3289 0.112 Uiso 1 1 d DR U . . .
O8W O 0.3320(3) -0.1163(3) 0.5048(3) 0.0667(12) Uani 1 1 d D . . . .
H8WA H 0.3756 -0.0933 0.4863 0.100 Uiso 1 1 d DR U . . .
H8WB H 0.3617 -0.1103 0.5527 0.100 Uiso 1 1 d DR U . . .
O9W O 0.4128(6) 0.7087(5) -0.0587(5) 0.067(2) Uiso 0.582(10) 1 d . . P H 1
O9X O 0.4278(8) 0.8084(7) 0.0178(6) 0.064(3) Uiso 0.418(10) 1 d . . P H 2
O10W O 0.3782(5) 0.9011(5) 0.2749(4) 0.115(2) Uani 1 1 d D . . . .
H10C H 0.4035 0.9552 0.2775 0.173 Uiso 1 1 d DR U . . .
H10D H 0.3751 0.8672 0.2312 0.173 Uiso 1 1 d DR U . . .
O11W O 0.0634(3) 0.6153(3) -0.0834(3) 0.0666(11) Uani 1 1 d D . . . .
H11B H 0.0354 0.6481 -0.0742 0.100 Uiso 1 1 d DR U . . .
H11C H 0.1181 0.6387 -0.0437 0.100 Uiso 1 1 d DR U . . .
O12W O 0.0283(4) 0.5715(3) 0.0984(3) 0.0717(12) Uani 1 1 d DG . . . .
H12C H 0.0881 0.5966 0.1029 0.108 Uiso 1 1 d DG U . . .
H12D H 0.0081 0.5149 0.0824 0.108 Uiso 1 1 d DG U . . .
O13W O 0.1119(4) 0.7012(4) -0.1875(4) 0.0848(16) Uani 1 1 d DG . . . .
H13A H 0.1081 0.6696 -0.1588 0.127 Uiso 1 1 d DG U . . .
H13B H 0.0572 0.7024 -0.2028 0.127 Uiso 1 1 d DG U . . .
O14W O 0.2969(5) 0.4670(5) 0.0122(3) 0.0957(17) Uani 1 1 d DG . . . .
H14A H 0.3370 0.4834 -0.0110 0.144 Uiso 1 1 d DG U . . .
H14B H 0.2395 0.4520 -0.0198 0.144 Uiso 1 1 d DG U . . .
O15W O 0.1026(4) 0.3751(4) -0.0287(5) 0.112(2) Uani 1 1 d D . . . .
H15A H 0.0813 0.3453 0.0000 0.168 Uiso 1 1 d DR U . . .
H15B H 0.0605 0.3933 -0.0467 0.168 Uiso 1 1 d DR U . . .
O16W O 0.0864(3) 0.1822(3) 0.2907(3) 0.0565(10) Uani 1 1 d DG . . . .
H16A H 0.0759 0.2006 0.2525 0.085 Uiso 1 1 d DG U . . .
H16B H 0.0956 0.2218 0.3339 0.085 Uiso 1 1 d DG U . . .
O17W O 0.0874(9) 0.3446(8) 0.4005(8) 0.102(4) Uiso 0.5 1 d D . P . .
H17A H 0.0324 0.3443 0.3821 0.153 Uiso 0.5 1 d DR U P . .
H17B H 0.1178 0.3822 0.4494 0.153 Uiso 0.5 1 d DR U P . .
O18W O 0.2149(6) 0.2798(5) 0.4510(5) 0.091(2) Uiso 0.75 1 d . . P I 1
O18X O 0.299(3) 0.312(3) 0.484(3) 0.173(14) Uiso 0.25 1 d . . P J 2
O19W O 0.4606(4) -0.0942(4) 0.4286(3) 0.0740(13) Uani 1 1 d DG . . . .
H19A H 0.5226 -0.0756 0.4499 0.111 Uiso 1 1 d DG U . . .
H19B H 0.4473 -0.0940 0.3812 0.111 Uiso 1 1 d DG U . . .
O20W O 0.3212(3) -0.2064(3) 0.8696(2) 0.0737(13) Uani 1 1 d DG . . . .
H20C H 0.3183 -0.2009 0.8247 0.111 Uiso 1 1 d DG U . . .
H20D H 0.3394 -0.2464 0.8719 0.111 Uiso 1 1 d DG U . . .
O21W O 0.5719(4) 0.5280(3) 0.0588(3) 0.079(3) Uiso 0.563(18) 1 d G U P K 1
O21X O 0.6095(4) 0.5458(3) 0.0957(3) 0.079(4) Uiso 0.437(18) 1 d G U P K 2
O22W O 0.5106(3) 0.3939(3) 0.1184(2) 0.062(3) Uiso 0.3333 1 d G U P L 1
O22X O 0.5419(3) 0.4166(3) 0.1520(2) 0.087(5) Uiso 0.3333 1 d G U P M 2
O22Y O 0.5524(3) 0.4053(2) 0.1638(2) 0.071(4) Uiso 0.3333 1 d G U P N 2
O23W O 0.6235(3) 0.4116(2) 0.3016(2) 0.057(3) Uiso 0.3 1 d G U P O 1
O23X O 0.6305(3) 0.3511(2) 0.2006(2) 0.055(4) Uiso 0.25 1 d G . P P 2
O23Y O 0.6708(3) 0.3990(2) 0.3100(2) 0.083(7) Uiso 0.2 1 d G U P Q 3
O23Z O 0.7298(3) 0.4003(3) 0.3623(3) 0.087(6) Uiso 0.25 1 d G . P R 4
O24W O 0.8277(3) 0.4343(3) 0.4188(3) 0.064(4) Uiso 0.25 1 d G . P S 1
O24X O 0.8328(3) 0.5193(3) 0.4171(3) 0.150(12) Uiso 0.25 1 d G . P T 2
O25W O 0.7891(4) 0.5838(2) 0.4327(2) 0.084(2) Uani 0.75 1 d DG . P U 1
H25A H 0.7677 0.5274 0.4200 0.125 Uiso 0.75 1 d DR U P U 1
H25B H 0.8137 0.5982 0.3990 0.125 Uiso 0.75 1 d DR U P U 1
O26W O 0.1034(8) -0.3345(7) 0.6654(6) 0.078(4) Uiso 0.54(2) 1 d . U P V 1
O26X O 0.1365(10) -0.3626(9) 0.6514(7) 0.083(5) Uiso 0.46(2) 1 d . U P V 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.914(4) . ?
Cu1 O2W 1.942(4) . ?
Cu1 N2 2.071(5) . ?
Cu1 N12X 2.082(5) 2_666 ?
Cu1 N12 2.082(5) 2_666 ?
Cu1 O1W 2.206(4) . ?
Cu2 N4 1.918(4) . ?
Cu2 O4W 1.945(4) . ?
Cu2 N5 2.024(5) . ?
Cu2 N3 2.071(4) . ?
Cu2 O3W 2.261(5) . ?
Cu3 N7 1.921(4) . ?
Cu3 O6W 1.943(3) . ?
Cu3 N6 2.099(4) . ?
Cu3 N8 2.124(4) . ?
Cu3 O5W 2.430(3) . ?
Cu3 O7W 2.430(4) . ?
Cu4 N10 1.852(7) . ?
Cu4 O10S 1.926(4) . ?
Cu4 N11 2.031(5) . ?
Cu4 N9 2.077(5) . ?
Cu4 N9X 2.077(5) . ?
Cu4 N10X 2.099(8) . ?
Cu4 N11X 2.137(7) . ?
Cu4 O8W 2.217(4) . ?
N1 C1 1.335(7) . ?
N1 C5 1.335(7) . ?
N2 C7 1.488(7) . ?
N2 C6 1.491(7) . ?
N2 H2 1.0000 . ?
N3 C11 1.470(7) . ?
N3 C12 1.497(7) . ?
N3 H3 1.0000 . ?
N4 C13 1.335(7) . ?
N4 C17 1.339(7) . ?
N5 C18 1.476(7) . ?
N5 C19 1.497(7) . ?
N5 H5 1.0000 . ?
N6 C24 1.490(6) . ?
N6 C23 1.499(6) . ?
N6 H6 1.0000 . ?
N7 C25 1.332(7) . ?
N7 C29 1.346(6) . ?
N8 C30 1.478(7) . ?
N8 C31 1.491(7) . ?
N8 H8 1.0000 . ?
C1 C2 1.395(8) . ?
C1 C48 1.499(8) 2_666 ?
C2 C3 1.379(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.512(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(8) . ?
C7 C11 1.547(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.548(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.481(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.385(8) . ?
C14 C15 1.359(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.509(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(9) . ?
C19 C23 1.556(8) . ?
C19 H19 1.0000 . ?
C20 C21 1.509(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.497(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.501(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.387(7) . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.478(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.509(7) . ?
C31 C32 1.522(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.527(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.547(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N9X 1.512(6) . ?
C35 N9 1.512(6) . ?
C35 H35 1.0000 . ?
C48 C1 1.499(8) 2_666 ?
C48 N12 1.516(8) . ?
C48 N12X 1.516(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N9 C36 1.485(7) . ?
N9 H9 1.0000 . ?
N10 C37 1.343(10) . ?
N10 C41 1.365(9) . ?
N11 C42 1.481(11) . ?
N11 C43 1.484(8) . ?
N11 H11A 1.0000 . ?
C36 C37 1.510(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.386(9) . ?
C38 C39 1.419(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.356(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.496(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.480(9) . ?
C43 C44 1.527(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.437(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.554(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.488(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N12 1.487(7) . ?
C47 H47 1.0000 . ?
N12 Cu1 2.082(5) 2_666 ?
N12 H12 1.0000 . ?
N9X C36X 1.486(7) . ?
N9X H9X 1.0000 . ?
N10X C37X 1.344(11) . ?
N10X C41X 1.366(9) . ?
N11X C42X 1.483(11) . ?
N11X C43X 1.490(8) . ?
N11X H11X 1.0000 . ?
C36X C37X 1.510(11) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C37X C38X 1.387(9) . ?
C38X C39X 1.419(14) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.356(15) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.399(12) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.495(12) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C43X C47X 1.468(9) . ?
C43X C44X 1.525(9) . ?
C43X H43X 1.0000 . ?
C44X C45X 1.437(12) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C45X C46X 1.554(12) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C46X C47X 1.483(9) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C47X N12X 1.491(7) . ?
C47X H47X 1.0000 . ?
N12X Cu1 2.082(5) 2_666 ?
N12X H12X 1.0000 . ?
N1C C1C 1.133(11) . ?
C1C C2C 1.421(13) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
S2 O6S 1.459(3) . ?
S2 O5S 1.462(3) . ?
S2 O7S 1.464(3) . ?
S2 O8S 1.475(3) . ?
S1 O3S 1.457(4) . ?
S1 O2S 1.460(4) . ?
S1 O1S 1.464(4) . ?
S1 O4S 1.475(4) . ?
S1X O2X 1.459(4) . ?
S1X O1X 1.459(4) . ?
S1X O3X 1.461(5) . ?
S1X O4X 1.477(5) . ?
S1Y O3Y 1.457(5) . ?
S1Y O1Y 1.458(4) . ?
S1Y O2Y 1.462(4) . ?
S1Y O4Y 1.479(5) . ?
S3 O12S 1.447(4) . ?
S3 O9S 1.460(4) . ?
S3 O11S 1.465(4) . ?
S3 O10S 1.477(4) . ?
S4 O13S 1.456(4) . ?
S4 O15S 1.456(4) . ?
S4 O14S 1.464(4) . ?
S4 O16S 1.479(4) . ?
S4X O13X 1.458(4) . ?
S4X O15X 1.459(4) . ?
S4X O14X 1.461(4) . ?
S4X O16X 1.478(4) . ?
O1W H1WA 0.8401 . ?
O1W H1WB 0.8401 . ?
O2W H2WA 0.8392 . ?
O2W H2WB 0.8406 . ?
O3W H3WA 0.8402 . ?
O3W H3WB 0.8405 . ?
O4W H4WA 0.8400 . ?
O4W H4WB 0.8402 . ?
O5W H5WA 0.8407 . ?
O5W H5WB 0.8394 . ?
O6W H6WA 0.8413 . ?
O6W H6WB 0.8422 . ?
O7W H7WA 0.8402 . ?
O7W H7WB 0.8395 . ?
O8W H8WA 0.8409 . ?
O8W H8WB 0.8431 . ?
O10W H10C 0.8431 . ?
O10W H10D 0.8365 . ?
O11W H11B 0.8407 . ?
O11W H11C 0.8401 . ?
O12W H12C 0.8391 . ?
O12W H12D 0.8405 . ?
O13W H13A 0.8407 . ?
O13W H13B 0.8406 . ?
O14W H14A 0.8403 . ?
O14W H14B 0.8395 . ?
O15W H15A 0.8603 . ?
O15W H15B 0.8593 . ?
O16W H16A 0.8411 . ?
O16W H16B 0.8376 . ?
O17W H17A 0.8391 . ?
O17W H17B 0.8406 . ?
O19W H19A 0.8410 . ?
O19W H19B 0.8398 . ?
O20W H20C 0.8413 . ?
O20W H20D 0.8398 . ?
O25W H25A 0.8405 . ?
O25W H25B 0.8409 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O2W 174.56(18) . . ?
N1 Cu1 N2 82.89(19) . . ?
O2W Cu1 N2 97.19(19) . . ?
N1 Cu1 N12X 82.4(2) . 2_666 ?
O2W Cu1 N12X 96.0(2) . 2_666 ?
N2 Cu1 N12X 158.30(18) . 2_666 ?
N1 Cu1 N12 82.4(2) . 2_666 ?
O2W Cu1 N12 96.0(2) . 2_666 ?
N2 Cu1 N12 158.30(18) . 2_666 ?
N1 Cu1 O1W 94.43(18) . . ?
O2W Cu1 O1W 90.96(17) . . ?
N2 Cu1 O1W 97.05(19) . . ?
N12X Cu1 O1W 99.92(18) 2_666 . ?
N12 Cu1 O1W 99.92(18) 2_666 . ?
N4 Cu2 O4W 174.7(2) . . ?
N4 Cu2 N5 82.70(19) . . ?
O4W Cu2 N5 93.75(17) . . ?
N4 Cu2 N3 82.88(19) . . ?
O4W Cu2 N3 99.77(18) . . ?
N5 Cu2 N3 161.43(19) . . ?
N4 Cu2 O3W 89.90(19) . . ?
O4W Cu2 O3W 94.20(18) . . ?
N5 Cu2 O3W 93.6(2) . . ?
N3 Cu2 O3W 98.0(2) . . ?
N7 Cu3 O6W 177.86(15) . . ?
N7 Cu3 N6 81.50(16) . . ?
O6W Cu3 N6 98.30(15) . . ?
N7 Cu3 N8 80.78(18) . . ?
O6W Cu3 N8 99.46(17) . . ?
N6 Cu3 N8 162.22(16) . . ?
N7 Cu3 O5W 87.38(14) . . ?
O6W Cu3 O5W 90.48(14) . . ?
N6 Cu3 O5W 87.04(15) . . ?
N8 Cu3 O5W 93.55(14) . . ?
N7 Cu3 O7W 88.04(16) . . ?
O6W Cu3 O7W 94.10(15) . . ?
N6 Cu3 O7W 95.58(17) . . ?
N8 Cu3 O7W 82.42(17) . . ?
O5W Cu3 O7W 174.34(15) . . ?
N10 Cu4 O10S 162.5(4) . . ?
N10 Cu4 N11 85.9(3) . . ?
O10S Cu4 N11 94.6(2) . . ?
N10 Cu4 N9 83.5(2) . . ?
O10S Cu4 N9 94.85(18) . . ?
N11 Cu4 N9 169.1(3) . . ?
O10S Cu4 N9X 94.85(18) . . ?
O10S Cu4 N10X 163.6(7) . . ?
N9X Cu4 N10X 77.8(3) . . ?
O10S Cu4 N11X 107.4(3) . . ?
N9X Cu4 N11X 154.5(3) . . ?
N10X Cu4 N11X 77.4(3) . . ?
N10 Cu4 O8W 95.3(4) . . ?
O10S Cu4 O8W 102.23(17) . . ?
N11 Cu4 O8W 88.2(2) . . ?
N9 Cu4 O8W 95.09(17) . . ?
N9X Cu4 O8W 95.09(17) . . ?
N10X Cu4 O8W 93.1(7) . . ?
N11X Cu4 O8W 92.4(3) . . ?
C1 N1 C5 122.9(5) . . ?
C1 N1 Cu1 117.9(4) . . ?
C5 N1 Cu1 119.1(4) . . ?
C7 N2 C6 116.5(4) . . ?
C7 N2 Cu1 109.1(3) . . ?
C6 N2 Cu1 109.9(3) . . ?
C7 N2 H2 107.0 . . ?
C6 N2 H2 107.0 . . ?
Cu1 N2 H2 107.0 . . ?
C11 N3 C12 114.2(5) . . ?
C11 N3 Cu2 114.8(3) . . ?
C12 N3 Cu2 109.0(4) . . ?
C11 N3 H3 106.0 . . ?
C12 N3 H3 106.0 . . ?
Cu2 N3 H3 106.0 . . ?
C13 N4 C17 122.5(5) . . ?
C13 N4 Cu2 119.4(4) . . ?
C17 N4 Cu2 117.9(3) . . ?
C18 N5 C19 115.5(5) . . ?
C18 N5 Cu2 108.7(3) . . ?
C19 N5 Cu2 111.0(3) . . ?
C18 N5 H5 107.1 . . ?
C19 N5 H5 107.1 . . ?
Cu2 N5 H5 107.1 . . ?
C24 N6 C23 114.4(4) . . ?
C24 N6 Cu3 108.3(3) . . ?
C23 N6 Cu3 118.4(3) . . ?
C24 N6 H6 104.8 . . ?
C23 N6 H6 104.8 . . ?
Cu3 N6 H6 104.8 . . ?
C25 N7 C29 121.4(4) . . ?
C25 N7 Cu3 119.6(3) . . ?
C29 N7 Cu3 118.9(4) . . ?
C30 N8 C31 110.0(4) . . ?
C30 N8 Cu3 106.7(3) . . ?
C31 N8 Cu3 126.2(3) . . ?
C30 N8 H8 103.9 . . ?
C31 N8 H8 103.9 . . ?
Cu3 N8 H8 103.9 . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 C48 114.7(5) . 2_666 ?
C2 C1 C48 125.1(6) . 2_666 ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 119.5(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 125.0(5) . . ?
N2 C6 C5 110.9(5) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 114.6(5) . . ?
N2 C7 C11 117.4(5) . . ?
C8 C7 C11 104.1(5) . . ?
N2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C11 C7 H7 106.7 . . ?
C9 C8 C7 102.2(5) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C8 C9 C10 103.6(6) . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
C10 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C9 107.4(5) . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N3 C11 C10 112.9(5) . . ?
N3 C11 C7 114.8(4) . . ?
C10 C11 C7 104.5(5) . . ?
N3 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
C7 C11 H11 108.1 . . ?
C13 C12 N3 113.1(5) . . ?
C13 C12 H12A 109.0 . . ?
N3 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N3 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 119.6(6) . . ?
N4 C13 C12 114.8(5) . . ?
C14 C13 C12 125.5(5) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N4 C17 C16 119.8(5) . . ?
N4 C17 C18 113.7(5) . . ?
C16 C17 C18 126.5(5) . . ?
N5 C18 C17 111.1(4) . . ?
N5 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 113.4(5) . . ?
N5 C19 C23 113.6(4) . . ?
C20 C19 C23 104.4(5) . . ?
N5 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C23 C19 H19 108.4 . . ?
C21 C20 C19 106.2(6) . . ?
C21 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C20 105.8(7) . . ?
C22 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 101.8(5) . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
N6 C23 C22 116.0(4) . . ?
N6 C23 C19 114.5(4) . . ?
C22 C23 C19 105.1(5) . . ?
N6 C23 H23 106.9 . . ?
C22 C23 H23 106.9 . . ?
C19 C23 H23 106.9 . . ?
N6 C24 C25 110.4(4) . . ?
N6 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N6 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N7 C25 C26 120.9(5) . . ?
N7 C25 C24 114.9(4) . . ?
C26 C25 C24 124.2(5) . . ?
C27 C26 C25 117.8(6) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N7 C29 C28 119.6(6) . . ?
N7 C29 C30 114.8(5) . . ?
C28 C29 C30 125.6(5) . . ?
N8 C30 C29 111.2(4) . . ?
N8 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 C35 114.2(4) . . ?
N8 C31 C32 114.5(4) . . ?
C35 C31 C32 102.1(4) . . ?
N8 C31 H31 108.6 . . ?
C35 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
C31 C32 C33 104.8(4) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C32 C33 C34 106.0(5) . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 103.9(5) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C31 C35 N9X 118.7(5) . . ?
C31 C35 N9 118.7(5) . . ?
C31 C35 C34 102.7(4) . . ?
N9X C35 C34 110.7(5) . . ?
N9 C35 C34 110.7(5) . . ?
C31 C35 H35 108.1 . . ?
N9 C35 H35 108.1 . . ?
C34 C35 H35 108.1 . . ?
C1 C48 N12 109.1(5) 2_666 . ?
C1 C48 N12X 109.1(5) 2_666 . ?
C1 C48 H48A 109.9 2_666 . ?
N12 C48 H48A 109.9 . . ?
C1 C48 H48B 109.9 2_666 . ?
N12 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C36 N9 C35 115.8(7) . . ?
C36 N9 Cu4 107.6(4) . . ?
C35 N9 Cu4 108.8(3) . . ?
C36 N9 H9 108.1 . . ?
C35 N9 H9 108.1 . . ?
Cu4 N9 H9 108.1 . . ?
C37 N10 C41 123.4(8) . . ?
C37 N10 Cu4 119.4(5) . . ?
C41 N10 Cu4 117.1(7) . . ?
C42 N11 C43 113.4(5) . . ?
C42 N11 Cu4 105.4(5) . . ?
C43 N11 Cu4 119.0(4) . . ?
C42 N11 H11A 106.1 . . ?
C43 N11 H11A 106.1 . . ?
Cu4 N11 H11A 106.1 . . ?
N9 C36 C37 110.8(6) . . ?
N9 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N10 C37 C38 121.0(8) . . ?
N10 C37 C36 114.8(5) . . ?
C38 C37 C36 123.9(9) . . ?
C37 C38 C39 117.1(10) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 122.6(9) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
N10 C41 C40 115.9(10) . . ?
N10 C41 C42 112.9(8) . . ?
C40 C41 C42 131.1(9) . . ?
N11 C42 C41 112.3(7) . . ?
N11 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N11 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C47 C43 N11 120.1(5) . . ?
C47 C43 C44 107.0(5) . . ?
N11 C43 C44 114.3(6) . . ?
C47 C43 H43 104.6 . . ?
N11 C43 H43 104.6 . . ?
C44 C43 H43 104.6 . . ?
C45 C44 C43 103.5(6) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.0 . . ?
C44 C45 C46 109.3(6) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C47 C46 C45 104.3(7) . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C43 C47 N12 113.1(5) . . ?
C43 C47 C46 102.9(5) . . ?
N12 C47 C46 116.9(6) . . ?
C43 C47 H47 107.8 . . ?
N12 C47 H47 107.8 . . ?
C46 C47 H47 107.8 . . ?
C47 N12 C48 104.7(5) . . ?
C47 N12 Cu1 121.5(4) . 2_666 ?
C48 N12 Cu1 105.3(4) . 2_666 ?
C47 N12 H12 108.2 . . ?
C48 N12 H12 108.2 . . ?
Cu1 N12 H12 108.2 2_666 . ?
C36X N9X C35 122.4(11) . . ?
C36X N9X Cu4 111.4(7) . . ?
C35 N9X Cu4 108.8(3) . . ?
C36X N9X H9X 104.1 . . ?
C35 N9X H9X 104.1 . . ?
Cu4 N9X H9X 104.1 . . ?
C37X N10X C41X 123.2(8) . . ?
C37X N10X Cu4 116.5(6) . . ?
C41X N10X Cu4 119.6(7) . . ?
C42X N11X C43X 112.0(6) . . ?
C42X N11X Cu4 112.4(6) . . ?
C43X N11X Cu4 123.5(6) . . ?
C42X N11X H11X 101.7 . . ?
C43X N11X H11X 101.7 . . ?
Cu4 N11X H11X 101.7 . . ?
N9X C36X C37X 110.7(7) . . ?
N9X C36X H36C 109.5 . . ?
C37X C36X H36C 109.5 . . ?
N9X C36X H36D 109.5 . . ?
C37X C36X H36D 109.5 . . ?
H36C C36X H36D 108.1 . . ?
N10X C37X C38X 120.9(9) . . ?
N10X C37X C36X 114.7(6) . . ?
C38X C37X C36X 124.0(9) . . ?
C37X C38X C39X 117.1(10) . . ?
C37X C38X H38X 121.5 . . ?
C39X C38X H38X 121.5 . . ?
C40X C39X C38X 119.5(8) . . ?
C40X C39X H39X 120.3 . . ?
C38X C39X H39X 120.3 . . ?
C39X C40X C41X 122.6(9) . . ?
C39X C40X H40X 118.7 . . ?
C41X C40X H40X 118.7 . . ?
N10X C41X C40X 116.0(10) . . ?
N10X C41X C42X 113.0(8) . . ?
C40X C41X C42X 130.8(9) . . ?
N11X C42X C41X 112.8(7) . . ?
N11X C42X H42C 109.0 . . ?
C41X C42X H42C 109.0 . . ?
N11X C42X H42D 109.0 . . ?
C41X C42X H42D 109.0 . . ?
H42C C42X H42D 107.8 . . ?
C47X C43X N11X 121.4(6) . . ?
C47X C43X C44X 110.1(6) . . ?
N11X C43X C44X 113.0(6) . . ?
C47X C43X H43X 103.3 . . ?
N11X C43X H43X 103.3 . . ?
C44X C43X H43X 103.3 . . ?
C45X C44X C43X 103.3(6) . . ?
C45X C44X H44C 111.1 . . ?
C43X C44X H44C 111.1 . . ?
C45X C44X H44D 111.1 . . ?
C43X C44X H44D 111.1 . . ?
H44C C44X H44D 109.1 . . ?
C44X C45X C46X 107.6(7) . . ?
C44X C45X H45C 110.2 . . ?
C46X C45X H45C 110.2 . . ?
C44X C45X H45D 110.2 . . ?
C46X C45X H45D 110.2 . . ?
H45C C45X H45D 108.5 . . ?
C47X C46X C45X 105.0(7) . . ?
C47X C46X H46C 110.7 . . ?
C45X C46X H46C 110.7 . . ?
C47X C46X H46D 110.7 . . ?
C45X C46X H46D 110.7 . . ?
H46C C46X H46D 108.8 . . ?
C43X C47X C46X 106.4(6) . . ?
C43X C47X N12X 115.5(6) . . ?
C46X C47X N12X 116.7(6) . . ?
C43X C47X H47X 105.8 . . ?
C46X C47X H47X 105.8 . . ?
N12X C47X H47X 105.8 . . ?
C47X N12X C48 137.2(6) . . ?
C47X N12X Cu1 93.2(4) . 2_666 ?
C48 N12X Cu1 105.3(4) . 2_666 ?
C47X N12X H12X 105.8 . . ?
C48 N12X H12X 105.8 . . ?
Cu1 N12X H12X 105.8 2_666 . ?
N1C C1C C2C 176.4(10) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O6S S2 O5S 107.9(2) . . ?
O6S S2 O7S 109.7(2) . . ?
O5S S2 O7S 109.5(2) . . ?
O6S S2 O8S 111.8(2) . . ?
O5S S2 O8S 109.7(2) . . ?
O7S S2 O8S 108.2(2) . . ?
O3S S1 O2S 110.6(5) . . ?
O3S S1 O1S 109.7(4) . . ?
O2S S1 O1S 106.2(4) . . ?
O3S S1 O4S 109.4(4) . . ?
O2S S1 O4S 111.2(4) . . ?
O1S S1 O4S 109.6(4) . . ?
O2X S1X O1X 107.5(5) . . ?
O2X S1X O3X 110.4(5) . . ?
O1X S1X O3X 109.8(5) . . ?
O2X S1X O4X 110.8(5) . . ?
O1X S1X O4X 110.0(5) . . ?
O3X S1X O4X 108.3(5) . . ?
O3Y S1Y O1Y 110.4(5) . . ?
O3Y S1Y O2Y 110.4(5) . . ?
O1Y S1Y O2Y 107.5(5) . . ?
O3Y S1Y O4Y 108.7(5) . . ?
O1Y S1Y O4Y 109.8(5) . . ?
O2Y S1Y O4Y 110.0(5) . . ?
O12S S3 O9S 111.1(3) . . ?
O12S S3 O11S 109.8(3) . . ?
O9S S3 O11S 110.6(3) . . ?
O12S S3 O10S 107.8(3) . . ?
O9S S3 O10S 109.6(3) . . ?
O11S S3 O10S 107.8(3) . . ?
S3 O10S Cu4 126.9(2) . . ?
O13S S4 O15S 111.0(3) . . ?
O13S S4 O14S 107.3(4) . . ?
O15S S4 O14S 110.2(4) . . ?
O13S S4 O16S 109.7(4) . . ?
O15S S4 O16S 109.3(4) . . ?
O14S S4 O16S 109.3(4) . . ?
O13X S4X O15X 110.4(5) . . ?
O13X S4X O14X 107.7(5) . . ?
O15X S4X O14X 110.6(5) . . ?
O13X S4X O16X 109.8(5) . . ?
O15X S4X O16X 108.4(5) . . ?
O14X S4X O16X 109.9(4) . . ?
Cu1 O1W H1WA 121.3 . . ?
Cu1 O1W H1WB 127.5 . . ?
H1WA O1W H1WB 108.2 . . ?
Cu1 O2W H2WA 129.1 . . ?
Cu1 O2W H2WB 118.1 . . ?
H2WA O2W H2WB 108.1 . . ?
Cu2 O3W H3WA 106.6 . . ?
Cu2 O3W H3WB 123.5 . . ?
H3WA O3W H3WB 108.0 . . ?
Cu2 O4W H4WA 127.7 . . ?
Cu2 O4W H4WB 113.3 . . ?
H4WA O4W H4WB 108.0 . . ?
Cu3 O5W H5WA 116.4 . . ?
Cu3 O5W H5WB 131.5 . . ?
H5WA O5W H5WB 107.9 . . ?
Cu3 O6W H6WA 112.3 . . ?
Cu3 O6W H6WB 122.4 . . ?
H6WA O6W H6WB 107.6 . . ?
Cu3 O7W H7WA 110.5 . . ?
Cu3 O7W H7WB 140.9 . . ?
H7WA O7W H7WB 108.1 . . ?
Cu4 O8W H8WA 117.9 . . ?
Cu4 O8W H8WB 131.4 . . ?
H8WA O8W H8WB 108.1 . . ?
H10C O10W H10D 108.2 . . ?
H11B O11W H11C 108.1 . . ?
H12C O12W H12D 108.1 . . ?
H13A O13W H13B 108.0 . . ?
H14A O14W H14B 108.1 . . ?
H15A O15W H15B 107.9 . . ?
H16A O16W H16B 108.3 . . ?
H17A O17W H17B 108.1 . . ?
H19A O19W H19B 108.2 . . ?
H20C O20W H20D 108.2 . . ?
H25A O25W H25B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.7(9) . . . . ?
Cu1 N1 C1 C2 177.4(4) . . . . ?
C5 N1 C1 C48 176.1(5) . . . 2_666 ?
Cu1 N1 C1 C48 -4.7(7) . . . 2_666 ?
N1 C1 C2 C3 0.6(9) . . . . ?
C48 C1 C2 C3 -177.0(6) 2_666 . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
Cu1 N1 C5 C4 -177.8(4) . . . . ?
C1 N1 C5 C6 -175.4(5) . . . . ?
Cu1 N1 C5 C6 5.4(6) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C3 C4 C5 C6 176.6(5) . . . . ?
C7 N2 C6 C5 -110.6(5) . . . . ?
Cu1 N2 C6 C5 14.2(6) . . . . ?
N1 C5 C6 N2 -13.2(7) . . . . ?
C4 C5 C6 N2 170.2(5) . . . . ?
C6 N2 C7 C8 55.5(7) . . . . ?
Cu1 N2 C7 C8 -69.6(6) . . . . ?
C6 N2 C7 C11 -67.1(6) . . . . ?
Cu1 N2 C7 C11 167.8(4) . . . . ?
N2 C7 C8 C9 -171.6(5) . . . . ?
C11 C7 C8 C9 -42.1(7) . . . . ?
C7 C8 C9 C10 39.3(7) . . . . ?
C8 C9 C10 C11 -22.3(8) . . . . ?
C12 N3 C11 C10 68.9(7) . . . . ?
Cu2 N3 C11 C10 -58.1(6) . . . . ?
C12 N3 C11 C7 -50.9(7) . . . . ?
Cu2 N3 C11 C7 -177.8(4) . . . . ?
C9 C10 C11 N3 -129.0(6) . . . . ?
C9 C10 C11 C7 -3.5(7) . . . . ?
N2 C7 C11 N3 -79.8(6) . . . . ?
C8 C7 C11 N3 152.3(5) . . . . ?
N2 C7 C11 C10 155.9(5) . . . . ?
C8 C7 C11 C10 28.0(7) . . . . ?
C11 N3 C12 C13 -138.0(6) . . . . ?
Cu2 N3 C12 C13 -8.2(8) . . . . ?
C17 N4 C13 C14 -0.4(9) . . . . ?
Cu2 N4 C13 C14 175.4(5) . . . . ?
C17 N4 C13 C12 177.2(6) . . . . ?
Cu2 N4 C13 C12 -7.0(8) . . . . ?
N3 C12 C13 N4 10.0(9) . . . . ?
N3 C12 C13 C14 -172.6(6) . . . . ?
N4 C13 C14 C15 1.0(10) . . . . ?
C12 C13 C14 C15 -176.3(7) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C13 N4 C17 C16 -0.7(9) . . . . ?
Cu2 N4 C17 C16 -176.5(4) . . . . ?
C13 N4 C17 C18 178.9(5) . . . . ?
Cu2 N4 C17 C18 3.0(6) . . . . ?
C15 C16 C17 N4 1.1(9) . . . . ?
C15 C16 C17 C18 -178.4(6) . . . . ?
C19 N5 C18 C17 100.8(5) . . . . ?
Cu2 N5 C18 C17 -24.7(5) . . . . ?
N4 C17 C18 N5 15.2(7) . . . . ?
C16 C17 C18 N5 -165.3(5) . . . . ?
C18 N5 C19 C20 -50.6(7) . . . . ?
Cu2 N5 C19 C20 73.8(6) . . . . ?
C18 N5 C19 C23 68.4(6) . . . . ?
Cu2 N5 C19 C23 -167.2(4) . . . . ?
N5 C19 C20 C21 120.6(6) . . . . ?
C23 C19 C20 C21 -3.6(7) . . . . ?
C19 C20 C21 C22 27.7(8) . . . . ?
C20 C21 C22 C23 -40.4(8) . . . . ?
C24 N6 C23 C22 -70.0(6) . . . . ?
Cu3 N6 C23 C22 59.5(6) . . . . ?
C24 N6 C23 C19 52.7(6) . . . . ?
Cu3 N6 C23 C19 -177.7(3) . . . . ?
C21 C22 C23 N6 165.3(6) . . . . ?
C21 C22 C23 C19 37.7(7) . . . . ?
N5 C19 C23 N6 86.3(6) . . . . ?
C20 C19 C23 N6 -149.6(5) . . . . ?
N5 C19 C23 C22 -145.2(5) . . . . ?
C20 C19 C23 C22 -21.1(6) . . . . ?
C23 N6 C24 C25 159.0(4) . . . . ?
Cu3 N6 C24 C25 24.6(5) . . . . ?
C29 N7 C25 C26 -1.3(7) . . . . ?
Cu3 N7 C25 C26 -178.1(3) . . . . ?
C29 N7 C25 C24 -178.7(4) . . . . ?
Cu3 N7 C25 C24 4.5(5) . . . . ?
N6 C24 C25 N7 -20.1(6) . . . . ?
N6 C24 C25 C26 162.6(4) . . . . ?
N7 C25 C26 C27 -0.8(7) . . . . ?
C24 C25 C26 C27 176.3(5) . . . . ?
C25 C26 C27 C28 1.9(8) . . . . ?
C26 C27 C28 C29 -0.9(9) . . . . ?
C25 N7 C29 C28 2.4(7) . . . . ?
Cu3 N7 C29 C28 179.2(4) . . . . ?
C25 N7 C29 C30 -175.7(4) . . . . ?
Cu3 N7 C29 C30 1.1(5) . . . . ?
C27 C28 C29 N7 -1.3(8) . . . . ?
C27 C28 C29 C30 176.6(5) . . . . ?
C31 N8 C30 C29 168.8(4) . . . . ?
Cu3 N8 C30 C29 28.9(5) . . . . ?
N7 C29 C30 N8 -21.4(6) . . . . ?
C28 C29 C30 N8 160.6(5) . . . . ?
C30 N8 C31 C35 158.3(4) . . . . ?
Cu3 N8 C31 C35 -71.5(5) . . . . ?
C30 N8 C31 C32 -84.4(5) . . . . ?
Cu3 N8 C31 C32 45.7(6) . . . . ?
N8 C31 C32 C33 -161.7(5) . . . . ?
C35 C31 C32 C33 -37.8(6) . . . . ?
C31 C32 C33 C34 15.4(6) . . . . ?
C32 C33 C34 C35 12.4(7) . . . . ?
N8 C31 C35 N9X -67.7(6) . . . . ?
C32 C31 C35 N9X 168.1(5) . . . . ?
N8 C31 C35 N9 -67.7(6) . . . . ?
C32 C31 C35 N9 168.1(5) . . . . ?
N8 C31 C35 C34 169.8(4) . . . . ?
C32 C31 C35 C34 45.6(5) . . . . ?
C33 C34 C35 C31 -35.8(6) . . . . ?
C33 C34 C35 N9X -163.5(5) . . . . ?
C33 C34 C35 N9 -163.5(5) . . . . ?
C31 C35 N9 C36 -56.5(8) . . . . ?
C34 C35 N9 C36 61.9(7) . . . . ?
C31 C35 N9 Cu4 -177.8(4) . . . . ?
C34 C35 N9 Cu4 -59.4(5) . . . . ?
O10S Cu4 N10 C37 97.6(12) . . . . ?
N11 Cu4 N10 C37 -170.1(9) . . . . ?
N9 Cu4 N10 C37 12.2(9) . . . . ?
O8W Cu4 N10 C37 -82.3(9) . . . . ?
O10S Cu4 N10 C41 -85.8(10) . . . . ?
N11 Cu4 N10 C41 6.5(8) . . . . ?
N9 Cu4 N10 C41 -171.2(8) . . . . ?
O8W Cu4 N10 C41 94.3(8) . . . . ?
C35 N9 C36 C37 -102.2(9) . . . . ?
Cu4 N9 C36 C37 19.8(11) . . . . ?
C41 N10 C37 C38 -5.1(17) . . . . ?
Cu4 N10 C37 C38 171.3(9) . . . . ?
C41 N10 C37 C36 -179.7(11) . . . . ?
Cu4 N10 C37 C36 -3.4(12) . . . . ?
N9 C36 C37 N10 -12.3(13) . . . . ?
N9 C36 C37 C38 173.3(11) . . . . ?
N10 C37 C38 C39 4.0(17) . . . . ?
C36 C37 C38 C39 178.2(11) . . . . ?
C37 C38 C39 C40 -2.8(16) . . . . ?
C38 C39 C40 C41 2.5(16) . . . . ?
C37 N10 C41 C40 4.4(15) . . . . ?
Cu4 N10 C41 C40 -172.0(8) . . . . ?
C37 N10 C41 C42 -175.7(10) . . . . ?
Cu4 N10 C41 C42 7.8(10) . . . . ?
C39 C40 C41 N10 -3.1(15) . . . . ?
C39 C40 C41 C42 177.0(9) . . . . ?
C43 N11 C42 C41 158.6(6) . . . . ?
Cu4 N11 C42 C41 26.8(7) . . . . ?
N10 C41 C42 N11 -24.1(10) . . . . ?
C40 C41 C42 N11 155.8(10) . . . . ?
C42 N11 C43 C47 64.2(7) . . . . ?
Cu4 N11 C43 C47 -171.1(5) . . . . ?
C42 N11 C43 C44 -65.0(7) . . . . ?
Cu4 N11 C43 C44 59.7(6) . . . . ?
C47 C43 C44 C45 29.2(9) . . . . ?
N11 C43 C44 C45 164.7(8) . . . . ?
C43 C44 C45 C46 -9.7(11) . . . . ?
C44 C45 C46 C47 -12.4(11) . . . . ?
N11 C43 C47 N12 63.5(7) . . . . ?
C44 C43 C47 N12 -164.1(6) . . . . ?
N11 C43 C47 C46 -169.4(6) . . . . ?
C44 C43 C47 C46 -37.1(6) . . . . ?
C45 C46 C47 C43 29.6(7) . . . . ?
C45 C46 C47 N12 154.2(8) . . . . ?
C43 C47 N12 C48 -176.5(5) . . . . ?
C46 C47 N12 C48 64.2(6) . . . . ?
C43 C47 N12 Cu1 64.8(6) . . . 2_666 ?
C46 C47 N12 Cu1 -54.5(7) . . . 2_666 ?
C1 C48 N12 C47 -95.4(6) 2_666 . . . ?
C1 C48 N12 Cu1 33.8(5) 2_666 . . 2_666 ?
C31 C35 N9X C36X -45.6(9) . . . . ?
C34 C35 N9X C36X 72.9(8) . . . . ?
C31 C35 N9X Cu4 -177.8(4) . . . . ?
C34 C35 N9X Cu4 -59.4(5) . . . . ?
C35 N9X C36X C37X -100.9(14) . . . . ?
Cu4 N9X C36X C37X 30.3(17) . . . . ?
C41X N10X C37X C38X 9(4) . . . . ?
Cu4 N10X C37X C38X 180(2) . . . . ?
C41X N10X C37X C36X -178(2) . . . . ?
Cu4 N10X C37X C36X -8(2) . . . . ?
N9X C36X C37X N10X -14.9(19) . . . . ?
N9X C36X C37X C38X 157(2) . . . . ?
N10X C37X C38X C39X -9(4) . . . . ?
C36X C37X C38X C39X 180(2) . . . . ?
C37X C38X C39X C40X 6(4) . . . . ?
C38X C39X C40X C41X -4(5) . . . . ?
C37X N10X C41X C40X -7(3) . . . . ?
Cu4 N10X C41X C40X -177(2) . . . . ?
C37X N10X C41X C42X 179(2) . . . . ?
Cu4 N10X C41X C42X 9(2) . . . . ?
C39X C40X C41X N10X 4(4) . . . . ?
C39X C40X C41X C42X 177(3) . . . . ?
C43X N11X C42X C41X 168.5(12) . . . . ?
Cu4 N11X C42X C41X 24.4(16) . . . . ?
N10X C41X C42X N11X -21.5(18) . . . . ?
C40X C41X C42X N11X 165(2) . . . . ?
C42X N11X C43X C47X 151.6(10) . . . . ?
Cu4 N11X C43X C47X -69.0(11) . . . . ?
C42X N11X C43X C44X -74.1(12) . . . . ?
Cu4 N11X C43X C44X 65.3(10) . . . . ?
C47X C43X C44X C45X -19.8(12) . . . . ?
N11X C43X C44X C45X -159.2(11) . . . . ?
C43X C44X C45X C46X 27.2(12) . . . . ?
C44X C45X C46X C47X -25.8(12) . . . . ?
N11X C43X C47X C46X 139.2(10) . . . . ?
C44X C43X C47X C46X 3.9(11) . . . . ?
N11X C43X C47X N12X -89.5(10) . . . . ?
C44X C43X C47X N12X 135.1(9) . . . . ?
C45X C46X C47X C43X 12.5(10) . . . . ?
C45X C46X C47X N12X -118.1(11) . . . . ?
C43X C47X N12X C48 -85.7(11) . . . . ?
C46X C47X N12X C48 40.5(12) . . . . ?
C43X C47X N12X Cu1 157.7(7) . . . 2_666 ?
C46X C47X N12X Cu1 -76.1(8) . . . 2_666 ?
C1 C48 N12X C47X -78.4(9) 2_666 . . . ?
C1 C48 N12X Cu1 33.8(5) 2_666 . . 2_666 ?
O12S S3 O10S Cu4 -90.1(4) . . . . ?
O9S S3 O10S Cu4 148.9(3) . . . . ?
O11S S3 O10S Cu4 28.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1S 1.00 2.27 3.074(12) 136.6 .
N2 H2 O2S 1.00 2.10 3.041(10) 156.8 .
N2 H2 O3X 1.00 2.61 3.40(2) 135.1 .
N2 H2 O4X 1.00 2.52 3.47(2) 158.2 .
N2 H2 O4Y 1.00 2.40 3.24(2) 141.2 .
N3 H3 O1S 1.00 2.27 3.188(12) 151.8 .
N3 H3 O3X 1.00 2.42 3.33(2) 150.7 .
N3 H3 O4X 1.00 2.02 2.892(19) 144.4 .
N3 H3 O1Y 1.00 1.89 2.726(17) 139.3 .
N3 H3 O4Y 1.00 2.54 3.48(2) 156.9 .
N5 H5 O5S 1.00 1.82 2.809(6) 171.9 .
N6 H6 O5S 1.00 2.05 3.023(5) 162.6 .
N8 H8 O10W 1.00 2.13 3.105(7) 166.0 1_545
C2 H2A O6S 0.95 2.49 3.433(8) 170.8 1_665
C6 H6A O9W 0.99 2.45 3.390(10) 159.2 .
C6 H6B O21W 0.99 2.49 3.390(7) 151.7 .
C6 H6B O21X 0.99 2.42 3.395(7) 167.3 .
C7 H7 O12S 1.00 2.27 3.217(8) 157.0 2_666
C7 H7 O2W 1.00 2.57 3.231(7) 123.2 .
C11 H11 O21X 1.00 2.59 3.425(7) 141.1 .
C12 H12A O12S 0.99 2.45 3.205(8) 132.6 2_666
C12 H12B O4X 0.99 2.43 3.068(17) 121.9 .
C14 H14 O19W 0.95 2.52 3.338(8) 144.0 1_565
C20 H20A O23W 0.99 2.53 3.327(8) 137.6 .
C22 H22B O15S 0.99 2.41 3.393(8) 172.7 2_656
C24 H24A O15S 0.99 2.48 3.418(8) 157.8 2_656
C28 H28 O20W 0.95 2.61 3.382(7) 138.5 1_554
C30 H30A O6S 0.99 2.50 3.398(6) 150.7 2
C30 H30B O1X 0.99 2.41 3.367(16) 162.8 1_545
C30 H30B O2Y 0.99 2.43 3.27(2) 142.5 1_545
C32 H32B O5W 0.99 2.61 3.303(7) 126.7 .
C35 H35 O6W 1.00 2.55 3.386(7) 140.8 .
N9 H9 O11S 1.00 2.35 3.015(7) 123.2 .
N9 H9 O10W 1.00 2.39 3.212(9) 139.2 1_545
N11 H11A O14S 1.00 2.09 2.949(10) 143.1 .
C42 H42B O26W 0.99 2.45 3.432(13) 171.7 .
C44 H44A O10S 0.99 2.48 3.129(9) 123.2 .
C46 H46B O16W 0.99 2.42 3.174(9) 132.1 2_556
N12 H12 O14S 1.00 2.01 2.998(9) 171.5 .
N9X H9X O11S 1.00 2.25 3.015(7) 131.8 .
N9X H9X O10W 1.00 2.47 3.212(9) 130.4 1_545
N11X H11X O14X 1.00 1.94 2.864(17) 152.9 .
C38X H38X O12W 0.95 2.61 3.21(3) 121.8 1_545
C42X H42D O26X 0.99 2.57 3.55(2) 169.1 .
C47X H47X O2W 1.00 2.12 2.937(12) 138.0 2_666
N12X H12X O14X 1.00 1.95 2.921(12) 163.7 .
C2C H2CA O11W 0.98 2.58 3.312(10) 131.8 2_665
C2C H2CB O14W 0.98 2.61 3.586(12) 174.7 2_665
O1W H1WA O13S 0.84 1.88 2.637(8) 149.5 2_666
O1W H1WA O13X 0.84 2.16 2.948(17) 157.0 2_666
O1W H1WB O9X 0.84 1.72 2.501(12) 154.5 .
O2W H2WA O12S 0.84 1.78 2.576(6) 158.1 2_666
O2W H2WB O16S 0.84 1.79 2.622(8) 172.2 2_666
O3W H3WA O4S 0.84 2.18 3.000(13) 163.9 .
O3W H3WA O2X 0.84 1.71 2.494(16) 155.2 .
O3W H3WA O1Y 0.84 2.21 2.941(18) 145.5 .
O3W H3WB O8S 0.84 2.43 3.221(7) 156.2 .
O3W H3WB O15W 0.84 2.52 3.192(9) 138.4 .
O4W H4WA O22W 0.84 1.72 2.523(6) 159.4 .
O4W H4WA O22X 0.84 1.84 2.657(6) 164.1 .
O4W H4WA O22Y 0.84 2.12 2.906(6) 156.8 .
O4W H4WB O14W 0.84 1.85 2.681(7) 169.3 .
O5W H5WA O6S 0.84 2.00 2.818(5) 162.6 2
O5W H5WB O5S 0.84 2.65 3.234(5) 127.8 .
O5W H5WB O6S 0.84 2.04 2.861(5) 165.2 .
O6W H6WA O16W 0.84 1.81 2.630(5) 166.5 .
O6W H6WB O9S 0.84 1.85 2.690(5) 174.7 .
O7W H7WA O11S 0.84 1.81 2.652(7) 176.3 .
O7W H7WB O16S 0.84 2.05 2.840(7) 155.6 2_656
O7W H7WB O16X 0.84 1.90 2.736(16) 172.2 2_656
O8W H8WA O19W 0.84 1.89 2.675(6) 155.5 .
O8W H8WB O16S 0.84 1.92 2.761(7) 174.8 .
O8W H8WB O16X 0.84 1.93 2.704(15) 151.5 .
O10W H10D O2S 0.84 1.77 2.595(10) 168.2 .
O10W H10D O4X 0.84 2.18 2.826(18) 134.1 .
O10W H10D O2Y 0.84 1.73 2.56(2) 170.9 .
O10W H10D O2Y 0.84 1.73 2.56(2) 170.9 .
O11W H11B O8S 0.84 1.95 2.792(5) 176.7 2_565
O11W H11C O3S 0.84 1.84 2.653(9) 162.6 .
O11W H11C O1X 0.84 1.98 2.811(16) 173.2 .
O11W H11C O3Y 0.84 1.77 2.556(13) 154.5 .
O12W H12C O4S 0.84 2.06 2.891(10) 169.9 .
O12W H12C O2X 0.84 1.77 2.525(15) 148.9 .
O12W H12C O3Y 0.84 2.13 2.88(2) 149.6 .
O12W H12D O11W 0.84 2.09 2.878(7) 155.4 2_565
O13W H13A O11W 0.84 1.97 2.764(7) 157.2 .
O13W H13B O7S 0.84 2.02 2.747(6) 145.1 2_565
O14W H14A O21W 0.84 1.88 2.661(8) 153.7 2_665
O14W H14A O21X 0.84 1.97 2.734(8) 150.6 2_665
O14W H14B O15W 0.84 1.98 2.631(9) 133.7 .
O15W H15A O8S 0.86 1.82 2.676(7) 179.0 .
O15W H15B O12W 0.86 1.86 2.713(7) 172.6 2_565
O16W H16A O7S 0.84 1.87 2.690(5) 166.2 .
O16W H16B O17W 0.84 2.21 2.978(12) 151.9 .
O16W H16B O18W 0.84 2.15 2.738(9) 127.6 .
O17W H17A O26W 0.84 2.01 2.844(17) 176.2 2_556
O17W H17B O24X 0.84 2.32 3.147(17) 167.6 2_666
O17W H17B O25W 0.84 2.07 2.818(16) 148.1 2_666
O19W H19A O11S 0.84 2.26 3.011(7) 148.4 2_656
O19W H19A O12S 0.84 2.42 3.133(8) 143.2 2_656
O19W H19B O10W 0.84 1.94 2.753(8) 162.6 1_545
O20W H20C O13S 0.84 2.00 2.681(7) 137.1 .
O20W H20C O13X 0.84 2.26 2.95(2) 139.9 .
O20W H20D O9W 0.84 1.99 2.738(8) 147.6 1_546
O20W H20D O23X 0.84 2.22 2.933(9) 143.3 2_656
O25W H25A O23W 0.84 2.40 2.959 124.8 .
O25W H25A O24W 0.84 2.13 2.810 137.9 .
O25W H25B N1C 0.84 2.07 2.896(10) 166.2 .

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.094

