# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_lleus_sq
_database_code_depnum_ccdc_archive 'CCDC 1422157'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-09-25 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         
;
C112 H112 Cu4 N8 O44 S4, 2(C4 H9 N O)
;
_chemical_formula_sum            'C120 H130 Cu4 N10 O46 S4'
_chemical_formula_weight         2830.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.722(3)
_cell_length_b                   15.738(3)
_cell_length_c                   18.629(4)
_cell_angle_alpha                104.90(3)
_cell_angle_beta                 114.87(3)
_cell_angle_gamma                91.30(3)
_cell_volume                     3996.1(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.39

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86851
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         26.319
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             31923
_reflns_number_gt                18730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1365P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6863 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         31923
_refine_ls_number_parameters     1735
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.1882
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 100215)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.219 -0.122 0.204 291 21 ' '
2 0.129 0.298 0.805 748 318 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Void 2 is between cages; 1 is within the cage complex.
Overall e- count equates to 7 DMA, although concordant analysis could not be obtained.
;


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 0.88814(7) 1.07450(8) 0.57706(7) 0.0455(3) Uani 1 1 d . . . . .
Cu2 Cu 0.84489(7) 0.99668(7) 0.42016(6) 0.0374(3) Uani 1 1 d . . . . .
Cu3 Cu 0.71127(7) 0.76589(8) -0.00986(6) 0.0431(3) Uani 1 1 d . . . . .
Cu4 Cu 0.66358(9) 0.68091(9) -0.16614(7) 0.0515(4) Uani 1 1 d . . . . .
S1 S 0.3363(4) 0.6004(4) 0.1754(3) 0.123(2) Uani 1 1 d . . . . .
S2 S 1.0866(4) 0.5143(3) 0.3347(3) 0.1029(15) Uani 1 1 d . . . . .
S3 S 1.2115(2) 1.1504(3) 0.2267(2) 0.0911(13) Uani 1 1 d . . . . .
S4 S 0.4806(5) 1.2468(3) 0.0711(3) 0.149(3) Uani 1 1 d . U . . .
O1 O 0.7553(5) 1.0926(5) 0.5336(5) 0.0517(19) Uani 1 1 d . . . . .
O2 O 0.7173(5) 1.0118(5) 0.4028(5) 0.0502(19) Uani 1 1 d . . . . .
O3 O 0.4614(7) 1.0452(7) 0.2622(6) 0.086(3) Uani 1 1 d . . . . .
O4 O 0.5920(5) 0.8925(6) 0.4493(5) 0.065(2) Uani 1 1 d . . . . .
O5 O 0.3420(11) 0.5754(10) 0.2461(7) 0.153(6) Uani 1 1 d . . . . .
O6 O 0.2508(8) 0.5786(10) 0.1021(8) 0.151(6) Uani 1 1 d . . . . .
O7 O 0.7199(15) 0.4681(10) 0.1226(10) 0.153(7) Uani 1 1 d . U . . .
O8 O 0.4772(9) 0.5523(8) -0.0692(5) 0.120(4) Uani 1 1 d . . . . .
O9 O 0.6845(6) 0.6487(6) -0.0002(5) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.6607(8) 0.5761(6) -0.1304(6) 0.078(3) Uani 1 1 d . . . . .
O11 O 0.8493(5) 0.9545(5) 0.5743(5) 0.0485(18) Uani 1 1 d . . . . .
O12 O 0.8285(5) 0.8870(5) 0.4455(5) 0.0499(19) Uani 1 1 d . . . . .
O13 O 0.9919(6) 0.7978(7) 0.5403(5) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.6957(10) 0.6360(8) 0.3871(8) 0.114(4) Uani 1 1 d . . . . .
O15 O 1.1727(9) 0.5414(11) 0.4123(8) 0.134(5) Uani 1 1 d . . . . .
O16 O 1.0510(15) 0.4264(8) 0.2820(11) 0.181(8) Uani 1 1 d . . . . .
O17 O 0.8937(13) 0.5599(11) 0.0115(10) 0.146(6) Uani 1 1 d . . . . .
O18 O 1.1217(9) 0.7899(16) 0.1189(13) 0.201(9) Uani 1 1 d . U . . .
O19 O 0.8374(5) 0.7455(8) 0.0047(6) 0.075(3) Uani 1 1 d . . . . .
O20 O 0.8006(7) 0.6857(9) -0.1290(7) 0.098(4) Uani 1 1 d . . . . .
O21 O 1.0155(5) 1.0450(6) 0.5946(5) 0.060(2) Uani 1 1 d . . . . .
O22 O 0.9814(5) 0.9925(5) 0.4593(4) 0.0460(18) Uani 1 1 d . . . . .
O23 O 1.1295(7) 1.1510(7) 0.5002(5) 0.082(2) Uani 1 1 d . . . . .
O24 O 1.1936(8) 0.8740(9) 0.4540(8) 0.108(4) Uani 1 1 d . . . . .
O25 O 1.2395(7) 1.2445(8) 0.2785(6) 0.109(4) Uani 1 1 d . . . . .
O26 O 1.2577(7) 1.1021(12) 0.1812(6) 0.147(6) Uani 1 1 d . . . . .
O27 O 0.7380(6) 1.1295(6) -0.0202(6) 0.081(3) Uani 1 1 d . . . . .
O28 O 0.9084(5) 0.9130(5) -0.0650(5) 0.0608(19) Uani 1 1 d . . . . .
O29 O 0.7311(5) 0.8702(5) -0.0425(5) 0.0486(19) Uani 1 1 d . . . . .
O30 O 0.6739(5) 0.7984(5) -0.1773(5) 0.0488(18) Uani 1 1 d . . . . .
O31 O 0.9177(6) 1.1818(5) 0.5517(6) 0.062(2) Uani 1 1 d . . . . .
O32 O 0.8654(5) 1.1163(5) 0.4176(5) 0.051(2) Uani 1 1 d . . . . .
O33 O 0.7136(7) 1.2442(6) 0.4057(6) 0.079(3) Uani 1 1 d . . . . .
O34 O 0.9478(11) 1.2830(9) 0.3297(11) 0.137(5) Uani 1 1 d . . . . .
O35 O 0.4250(12) 1.2900(9) 0.1102(7) 0.164(7) Uani 1 1 d . U . . .
O36 O 0.4796(14) 1.2707(8) 0.0018(7) 0.174(7) Uani 1 1 d . U . . .
O37 O 0.4971(5) 0.9175(5) -0.1427(5) 0.0609(19) Uani 1 1 d . . . . .
O38 O 0.3476(8) 0.8058(9) -0.0163(7) 0.100(3) Uani 1 1 d . . . . .
O39 O 0.5791(4) 0.7769(5) -0.0477(4) 0.0407(17) Uani 1 1 d . . . . .
O40 O 0.5365(5) 0.6920(5) -0.1765(4) 0.0449(17) Uani 1 1 d . . . . .
O41 O 0.9348(6) 1.1389(7) 0.7063(5) 0.084(3) Uani 1 1 d . . . . .
H41A H 0.9821 1.1790 0.7326 0.126 Uiso 1 1 d R U . . .
H41B H 0.9038 1.1407 0.7338 0.126 Uiso 1 1 d R U . . .
O42 O 0.8106(7) 0.9406(8) 0.2953(5) 0.086(3) Uani 1 1 d . . . . .
H42A H 0.8420 0.9004 0.2857 0.130 Uiso 1 1 d R U . . .
H42B H 0.8109 0.9704 0.2639 0.130 Uiso 1 1 d R U . . .
O43 O 0.7519(10) 0.8282(10) 0.1159(6) 0.122(5) Uani 1 1 d . . . . .
H43A H 0.7797 0.8004 0.1500 0.183 Uiso 1 1 d R U . . .
H43B H 0.7102 0.8435 0.1315 0.183 Uiso 1 1 d R U . . .
O44 O 0.6131(8) 0.6077(6) -0.2914(6) 0.080(3) Uani 1 1 d . . . . .
H44A H 0.6282 0.5564 -0.2984 0.119 Uiso 1 1 d R U . . .
H44B H 0.5538 0.5948 -0.3153 0.119 Uiso 1 1 d R U . . .
N1 N 0.5357(6) 0.9900(8) 0.3737(5) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.6107(16) 0.5021(8) 0.0119(8) 0.112(5) Uani 1 1 d . U . . .
N3 N 0.8409(9) 0.7305(7) 0.4793(6) 0.072(3) Uani 1 1 d . . . . .
N4 N 1.0065(11) 0.6895(16) 0.0470(10) 0.135(6) Uani 1 1 d . U . . .
N5 N 1.1637(7) 1.0119(8) 0.4944(6) 0.071(3) Uani 1 1 d . . . . .
N6 N 0.8044(5) 1.0109(6) -0.0628(5) 0.0440(19) Uani 1 1 d . . . . .
N7 N 0.8512(8) 1.2737(6) 0.3876(7) 0.072(3) Uani 1 1 d . . . . .
N8 N 0.4137(5) 0.8402(7) -0.0954(5) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.6957(8) 1.0556(8) 0.4571(7) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.5955(8) 1.0693(10) 0.4331(7) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.5846 1.1161 0.4040 0.078 Uiso 1 1 calc R U . . .
C3 C 0.5696(9) 1.1029(13) 0.5055(8) 0.091(5) Uani 1 1 d . . . . .
H3A H 0.5775 1.0567 0.5343 0.109 Uiso 1 1 calc R U . . .
H3B H 0.6154 1.1564 0.5454 0.109 Uiso 1 1 calc R U . . .
C4 C 0.4711(9) 1.1257(11) 0.4824(10) 0.084(4) Uani 1 1 d . . . . .
H4 H 0.4258 1.0724 0.4394 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4491(10) 1.1453(12) 0.5553(10) 0.097(5) Uani 1 1 d . . . . .
H5A H 0.4950 1.1952 0.5998 0.145 Uiso 1 1 calc R U . . .
H5B H 0.4531 1.0927 0.5748 0.145 Uiso 1 1 calc R U . . .
H5C H 0.3850 1.1608 0.5389 0.145 Uiso 1 1 calc R U . . .
C6 C 0.4594(10) 1.2029(11) 0.4422(11) 0.099(5) Uani 1 1 d . . . . .
H6A H 0.5129 1.2509 0.4773 0.149 Uiso 1 1 calc R U . . .
H6B H 0.4001 1.2257 0.4368 0.149 Uiso 1 1 calc R U . . .
H6C H 0.4577 1.1808 0.3874 0.149 Uiso 1 1 calc R U . . .
C7 C 0.4734(8) 0.9856(11) 0.2909(8) 0.077(4) Uani 1 1 d D . . . .
C8 C 0.5387(8) 0.9064(10) 0.3857(7) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.4679(8) 0.8439(11) 0.3072(7) 0.070(4) Uani 1 1 d . . . . .
C10 C 0.4304(7) 0.8909(10) 0.2550(7) 0.074(4) Uani 1 1 d D . . . .
C11 C 0.3600(9) 0.8502(13) 0.1748(8) 0.093(4) Uani 1 1 d . U . . .
H11 H 0.3308 0.8847 0.1384 0.112 Uiso 1 1 calc R U . . .
C12 C 0.3330(13) 0.7579(17) 0.1488(11) 0.123(7) Uani 1 1 d . U . . .
H12 H 0.2900 0.7265 0.0934 0.148 Uiso 1 1 calc R U . . .
C13 C 0.3719(10) 0.7169(12) 0.2074(8) 0.094(4) Uani 1 1 d . U . . .
C14 C 0.4418(9) 0.7566(11) 0.2880(8) 0.085(4) Uani 1 1 d . . . . .
H14 H 0.4689 0.7238 0.3264 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4245(13) 0.5641(11) 0.0788(9) 0.096(5) Uani 1 1 d . . . . .
H15 H 0.3741 0.5845 0.0400 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4226(13) 0.5594(9) 0.1493(9) 0.097(5) Uani 1 1 d . U . . .
C17 C 0.4931(16) 0.5310(10) 0.2042(11) 0.107(5) Uani 1 1 d . U . . .
H17 H 0.4909 0.5298 0.2541 0.128 Uiso 1 1 calc R U . . .
C18 C 0.5728(17) 0.5017(10) 0.1900(10) 0.115(6) Uani 1 1 d . U . . .
H18 H 0.6234 0.4800 0.2272 0.138 Uiso 1 1 calc R U . . .
C19 C 0.5664(15) 0.5093(10) 0.1163(11) 0.108(6) Uani 1 1 d D U . . .
C20 C 0.5025(15) 0.5383(10) 0.0631(8) 0.096(6) Uani 1 1 d . . . . .
C21 C 0.5253(16) 0.5319(12) -0.0058(10) 0.106(6) Uani 1 1 d . . . . .
C22 C 0.6428(16) 0.4864(10) 0.0898(11) 0.099(6) Uani 1 1 d D U . . .
C23 C 0.660(2) 0.4938(10) -0.0377(13) 0.132(9) Uani 1 1 d . . . . .
H23 H 0.7264 0.4865 -0.0023 0.158 Uiso 1 1 calc R U . . .
C24 C 0.623(2) 0.4170(13) -0.1115(15) 0.182(10) Uani 1 1 d D U . . .
H24C H 0.6527 0.4220 -0.1483 0.218 Uiso 0.38(2) 1 calc R U P A 2
H24D H 0.5537 0.4121 -0.1426 0.218 Uiso 0.38(2) 1 calc R U P A 2
H24A H 0.5912 0.4391 -0.1601 0.218 Uiso 0.62(2) 1 calc R U P A 1
H24B H 0.5742 0.3793 -0.1088 0.218 Uiso 0.62(2) 1 calc R U P A 1
C25A C 0.651(4) 0.334(2) -0.078(3) 0.132(13) Uani 0.38(2) 1 d D U P A 2
H25A H 0.6439 0.3539 -0.0258 0.159 Uiso 0.38(2) 1 calc R U P A 2
C25B C 0.693(4) 0.357(3) -0.128(5) 0.30(2) Uani 0.62(2) 1 d D U P A 1
H25B H 0.7374 0.3542 -0.0718 0.357 Uiso 0.62(2) 1 calc R U P A 1
C26A C 0.758(4) 0.326(3) -0.043(5) 0.19(3) Uani 0.38(2) 1 d D U P A 2
H26A H 0.7955 0.3855 -0.0102 0.292 Uiso 0.38(2) 1 calc R U P A 2
H26B H 0.7727 0.2875 -0.0067 0.292 Uiso 0.38(2) 1 calc R U P A 2
H26C H 0.7750 0.3013 -0.0880 0.292 Uiso 0.38(2) 1 calc R U P A 2
C26B C 0.759(4) 0.373(3) -0.165(3) 0.26(2) Uani 0.62(2) 1 d D U P A 1
H26D H 0.7926 0.4344 -0.1389 0.393 Uiso 0.62(2) 1 calc R U P A 1
H26E H 0.8058 0.3318 -0.1563 0.393 Uiso 0.62(2) 1 calc R U P A 1
H26F H 0.7225 0.3639 -0.2249 0.393 Uiso 0.62(2) 1 calc R U P A 1
C27A C 0.559(4) 0.267(3) -0.133(3) 0.126(14) Uani 0.38(2) 1 d D U P A 2
H27A H 0.5042 0.2987 -0.1419 0.190 Uiso 0.38(2) 1 calc R U P A 2
H27B H 0.5586 0.2369 -0.1858 0.190 Uiso 0.38(2) 1 calc R U P A 2
H27C H 0.5562 0.2231 -0.1045 0.190 Uiso 0.38(2) 1 calc R U P A 2
C27B C 0.646(5) 0.2600(19) -0.174(5) 0.31(3) Uani 0.62(2) 1 d D U P A 1
H27D H 0.6017 0.2440 -0.1539 0.458 Uiso 0.62(2) 1 calc R U P A 1
H27E H 0.6115 0.2530 -0.2338 0.458 Uiso 0.62(2) 1 calc DR U P A 1
H27F H 0.6949 0.2209 -0.1651 0.458 Uiso 0.62(2) 1 calc R U P A 1
C28 C 0.6673(11) 0.5798(9) -0.0602(9) 0.071(4) Uani 1 1 d . . . . .
C29 C 0.8308(7) 0.8888(8) 0.5139(7) 0.046(3) Uani 1 1 d . . . . .
C30 C 0.8024(9) 0.7983(8) 0.5209(7) 0.061(3) Uani 1 1 d D . . . .
H30 H 0.7318 0.7841 0.4896 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8283(10) 0.7964(10) 0.6084(7) 0.078(4) Uani 1 1 d D . . . .
H31A H 0.8981 0.8019 0.6387 0.094 Uiso 1 1 calc R U . . .
H31B H 0.8081 0.8485 0.6366 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7839(10) 0.7130(9) 0.6129(9) 0.094(5) Uani 1 1 d D . . . .
H32 H 0.7937 0.6592 0.5765 0.113 Uiso 1 1 calc R U . . .
C33 C 0.8312(14) 0.7125(13) 0.7013(10) 0.127(7) Uani 1 1 d D . . . .
H33A H 0.8964 0.7434 0.7276 0.191 Uiso 1 1 calc R U . . .
H33B H 0.8320 0.6509 0.7035 0.191 Uiso 1 1 calc R U . . .
H33C H 0.7962 0.7427 0.7307 0.191 Uiso 1 1 calc R U . . .
C34 C 0.6798(11) 0.7168(12) 0.5855(12) 0.117(6) Uani 1 1 d D . . . .
H34A H 0.6708 0.7763 0.6114 0.176 Uiso 1 1 calc R U . . .
H34B H 0.6530 0.6727 0.6021 0.176 Uiso 1 1 calc R U . . .
H34C H 0.6476 0.7038 0.5251 0.176 Uiso 1 1 calc R U . . .
C35 C 0.7807(13) 0.6512(10) 0.4122(9) 0.078(4) Uani 1 1 d . . . . .
C36 C 0.9280(11) 0.7375(8) 0.4915(7) 0.073(3) Uani 1 1 d D . . . .
C37 C 1.0113(10) 0.6313(11) 0.4203(8) 0.084(4) Uani 1 1 d . . . . .
H37 H 1.0727 0.6654 0.4518 0.101 Uiso 1 1 calc R U . . .
C38 C 0.9331(9) 0.6548(7) 0.4309(7) 0.063(3) Uani 1 1 d D . . . .
C39 C 0.8460(10) 0.6082(10) 0.3896(10) 0.084(4) Uani 1 1 d . U . . .
C40 C 0.8310(15) 0.5263(11) 0.3294(13) 0.119(6) Uani 1 1 d . U . . .
H40 H 0.7709 0.4897 0.3000 0.142 Uiso 1 1 calc R U . . .
C41 C 0.9054(13) 0.5026(12) 0.3157(12) 0.096(4) Uani 1 1 d . U . . .
H41 H 0.8964 0.4488 0.2741 0.116 Uiso 1 1 calc R U . . .
C42 C 0.9900(12) 0.5500(9) 0.3569(8) 0.084(4) Uani 1 1 d . U . . .
C43 C 1.0189(11) 0.5586(10) 0.1920(9) 0.087(4) Uani 1 1 d . . . . .
H43 H 0.9710 0.5082 0.1682 0.104 Uiso 1 1 calc R U . . .
C44 C 1.0880(10) 0.5798(9) 0.2724(8) 0.077(4) Uani 1 1 d . . . . .
C45 C 1.1597(10) 0.6492(11) 0.3037(9) 0.084(4) Uani 1 1 d . . . . .
H45 H 1.2064 0.6608 0.3593 0.101 Uiso 1 1 calc R U . . .
C46 C 1.1676(12) 0.7040(16) 0.2576(14) 0.136(8) Uani 1 1 d . . . . .
H46 H 1.2175 0.7520 0.2790 0.163 Uiso 1 1 calc R U . . .
C47 C 1.0935(10) 0.6805(13) 0.1760(10) 0.090(5) Uani 1 1 d D U . . .
C48 C 1.0241(12) 0.6165(14) 0.1480(10) 0.102(6) Uani 1 1 d . . . . .
C49 C 0.967(2) 0.612(2) 0.0589(13) 0.143(11) Uani 1 1 d . . . . .
C50 C 1.0766(14) 0.726(2) 0.1107(15) 0.141(8) Uani 1 1 d D U . . .
C51 C 0.9607(11) 0.7100(18) -0.0292(11) 0.143(8) Uani 1 1 d D U . . .
H51 H 0.9839 0.7752 -0.0103 0.171 Uiso 1 1 calc R U . . .
C52 C 0.9989(12) 0.6790(17) -0.0894(12) 0.141(7) Uani 1 1 d D U . . .
H52A H 1.0189 0.7320 -0.1011 0.169 Uiso 0.20(2) 1 calc R U P B 1
H52B H 0.9461 0.6421 -0.1415 0.169 Uiso 0.20(2) 1 calc R U P B 1
H52C H 0.9568 0.6913 -0.1415 0.169 Uiso 0.80(2) 1 calc R U P B 2
H52D H 0.9961 0.6137 -0.1015 0.169 Uiso 0.80(2) 1 calc R U P B 2
C52A C 1.080(3) 0.627(4) -0.069(5) 0.116(16) Uani 0.20(2) 1 d D U P B 1
H52E H 1.0956 0.6298 -0.0105 0.140 Uiso 0.20(2) 1 calc R U P B 1
C52B C 1.1020(14) 0.720(2) -0.0635(15) 0.140(9) Uani 0.80(2) 1 d D U P B 2
H52F H 1.1407 0.7139 -0.0072 0.168 Uiso 0.80(2) 1 calc R U P B 2
C53A C 1.053(6) 0.530(4) -0.111(8) 0.18(2) Uani 0.20(2) 1 d D U P B 1
H53A H 1.1098 0.5011 -0.0942 0.269 Uiso 0.20(2) 1 calc R U P B 1
H53B H 1.0080 0.5058 -0.0948 0.269 Uiso 0.20(2) 1 calc R U P B 1
H53C H 1.0236 0.5194 -0.1709 0.269 Uiso 0.20(2) 1 calc R U P B 1
C53B C 1.129(2) 0.816(2) -0.058(2) 0.176(12) Uani 0.80(2) 1 d D U P B 2
H53D H 1.1115 0.8559 -0.0176 0.264 Uiso 0.80(2) 1 calc R U P B 2
H53E H 1.1971 0.8282 -0.0393 0.264 Uiso 0.80(2) 1 calc R U P B 2
H53F H 1.0946 0.8253 -0.1120 0.264 Uiso 0.80(2) 1 calc R U P B 2
C54A C 1.169(3) 0.676(5) -0.059(2) 0.095(17) Uani 0.20(2) 1 d D U P B 1
H54A H 1.1627 0.6767 -0.1132 0.142 Uiso 0.20(2) 1 calc R U P B 1
H54B H 1.2225 0.6462 -0.0330 0.142 Uiso 0.20(2) 1 calc R U P B 1
H54C H 1.1793 0.7372 -0.0237 0.142 Uiso 0.20(2) 1 calc DR U P B 1
C54B C 1.1222(17) 0.651(2) -0.1200(19) 0.179(13) Uani 0.80(2) 1 d D U P B 2
H54D H 1.1018 0.5927 -0.1181 0.268 Uiso 0.80(2) 1 calc R U P B 2
H54E H 1.0880 0.6554 -0.1763 0.268 Uiso 0.80(2) 1 calc R U P B 2
H54F H 1.1905 0.6584 -0.1037 0.268 Uiso 0.80(2) 1 calc R U P B 2
C55 C 0.8558(9) 0.7112(12) -0.0557(10) 0.084(5) Uani 1 1 d . . . . .
C56 C 1.0333(7) 1.0149(7) 0.5350(8) 0.048(3) Uani 1 1 d . . . . .
C57 C 1.1372(7) 1.0008(9) 0.5592(7) 0.057(3) Uani 1 1 d D . . . .
H57 H 1.1397 0.9371 0.5583 0.068 Uiso 1 1 calc R U . . .
C58 C 1.2054(8) 1.0556(13) 0.6454(9) 0.094(5) Uani 1 1 d D U . . .
H58A H 1.1807 1.0477 0.6846 0.112 Uiso 1 1 calc R U . . .
H58B H 1.2086 1.1192 0.6477 0.112 Uiso 1 1 calc R U . . .
C59 C 1.3063(11) 1.0309(17) 0.6737(13) 0.154(9) Uani 1 1 d D U . . .
H59 H 1.3272 1.0367 0.6311 0.184 Uiso 1 1 calc R U . . .
C60 C 1.3683(17) 1.107(2) 0.7538(18) 0.28(2) Uani 1 1 d D U . . .
H60A H 1.3572 1.1648 0.7430 0.418 Uiso 1 1 calc R U . . .
H60B H 1.3513 1.1038 0.7980 0.418 Uiso 1 1 calc R U . . .
H60C H 1.4354 1.1014 0.7709 0.418 Uiso 1 1 calc R U . . .
C61 C 1.3130(17) 0.939(2) 0.6773(16) 0.188(12) Uani 1 1 d D U . . .
H61A H 1.3792 0.9285 0.6957 0.283 Uiso 1 1 calc R U . . .
H61B H 1.2902 0.9285 0.7164 0.283 Uiso 1 1 calc R U . . .
H61C H 1.2741 0.8973 0.6222 0.283 Uiso 1 1 calc R U . . .
C62 C 1.1902(9) 0.9463(12) 0.4471(11) 0.079(4) Uani 1 1 d . . . . .
C63 C 1.1524(7) 1.0870(8) 0.4698(7) 0.058(3) Uani 1 1 d . . . . .
C64 C 1.1778(7) 1.0695(8) 0.4005(7) 0.058(3) Uani 1 1 d . . . . .
C65 C 1.2009(8) 0.9868(10) 0.3881(9) 0.077(4) Uani 1 1 d . . . . .
C66 C 1.2274(11) 0.9524(12) 0.3264(12) 0.103(5) Uani 1 1 d . . . . .
H66 H 1.2422 0.8936 0.3169 0.124 Uiso 1 1 calc R U . . .
C67 C 1.2327(10) 1.0051(12) 0.2770(11) 0.092(5) Uani 1 1 d . . . . .
H67 H 1.2521 0.9836 0.2346 0.111 Uiso 1 1 calc R U . . .
C68 C 1.2092(9) 1.0859(13) 0.2927(8) 0.095(5) Uani 1 1 d . . . . .
C69 C 1.1784(9) 1.1199(11) 0.3521(8) 0.082(4) Uani 1 1 d . . . . .
H69 H 1.1584 1.1767 0.3587 0.098 Uiso 1 1 calc R U . . .
C70 C 1.0494(7) 1.0621(9) 0.0923(7) 0.061(3) Uani 1 1 d . . . . .
H70 H 1.0860 1.0163 0.0850 0.074 Uiso 1 1 calc R U . . .
C71 C 1.0894(8) 1.1399(10) 0.1567(8) 0.076(4) Uani 1 1 d . . . . .
C72 C 1.0407(10) 1.2063(11) 0.1686(11) 0.109(6) Uani 1 1 d . . . . .
H72 H 1.0712 1.2588 0.2136 0.131 Uiso 1 1 calc R U . . .
C73 C 0.9455(10) 1.1984(11) 0.1152(10) 0.100(5) Uani 1 1 d . . . . .
H73 H 0.9101 1.2454 0.1222 0.120 Uiso 1 1 calc R U . . .
C74 C 0.9036(9) 1.1205(9) 0.0518(9) 0.072(4) Uani 1 1 d . . . . .
C75 C 0.9539(7) 1.0533(7) 0.0386(6) 0.052(3) Uani 1 1 d . . . . .
C76 C 0.8916(7) 0.9833(7) -0.0331(6) 0.047(2) Uani 1 1 d . . . . .
C77 C 0.8049(9) 1.0931(9) -0.0142(9) 0.064(3) Uani 1 1 d . . . . .
C78 C 0.7183(7) 0.9540(7) -0.1324(6) 0.049(3) Uani 1 1 d D . . . .
H78 H 0.6629 0.9836 -0.1319 0.059 Uiso 1 1 calc R U . . .
C79 C 0.7197(9) 0.9499(8) -0.2117(7) 0.064(3) Uani 1 1 d D . . . .
H79A H 0.7795 0.9292 -0.2094 0.077 Uiso 1 1 calc R U . . .
H79B H 0.6672 0.9036 -0.2556 0.077 Uiso 1 1 calc R U . . .
C80 C 0.7118(9) 1.0310(8) -0.2379(7) 0.063(3) Uani 1 1 d D . . . .
H80 H 0.7620 1.0787 -0.1914 0.075 Uiso 1 1 calc R U . . .
C81 C 0.6184(11) 1.0629(12) -0.2535(10) 0.113(6) Uani 1 1 d D . . . .
H81A H 0.6169 1.1170 -0.2707 0.170 Uiso 1 1 calc R U . . .
H81B H 0.5671 1.0167 -0.2974 0.170 Uiso 1 1 calc R U . . .
H81C H 0.6101 1.0761 -0.2027 0.170 Uiso 1 1 calc R U . . .
C82 C 0.7297(10) 1.0207(10) -0.3134(8) 0.078(4) Uani 1 1 d D . . . .
H82A H 0.7920 1.0021 -0.3023 0.117 Uiso 1 1 calc R U . . .
H82B H 0.7283 1.0777 -0.3257 0.117 Uiso 1 1 calc R U . . .
H82C H 0.6805 0.9757 -0.3608 0.117 Uiso 1 1 calc R U . . .
C83 C 0.7085(8) 0.8669(8) -0.1148(7) 0.048(3) Uani 1 1 d . . . . .
C84 C 0.8962(9) 1.1796(9) 0.4770(10) 0.060(3) Uani 1 1 d . . . . .
C85 C 0.9184(11) 1.2706(9) 0.4675(10) 0.078(4) Uani 1 1 d . . . . .
H85 H 0.9825 1.2741 0.4685 0.094 Uiso 1 1 calc R U . . .
C86 C 0.9203(11) 1.3522(8) 0.5344(11) 0.087(5) Uani 1 1 d D . . . .
H86A H 0.8559 1.3535 0.5313 0.104 Uiso 1 1 calc R U . . .
H86B H 0.9632 1.3470 0.5896 0.104 Uiso 1 1 calc R U . . .
C87 C 0.9529(12) 1.4377(9) 0.5257(12) 0.105(5) Uani 1 1 d D U . . .
H87 H 0.9070 1.4428 0.4707 0.125 Uiso 1 1 calc R U . . .
C88 C 0.9500(14) 1.5156(10) 0.5919(15) 0.138(7) Uani 1 1 d . U . . .
H88A H 0.9713 1.5712 0.5859 0.207 Uiso 1 1 calc R U . . .
H88B H 0.8849 1.5153 0.5858 0.207 Uiso 1 1 calc R U . . .
H88C H 0.9918 1.5105 0.6467 0.207 Uiso 1 1 calc R U . . .
C89 C 1.0512(11) 1.4442(10) 0.5291(11) 0.102(5) Uani 1 1 d . U . . .
H89A H 1.0734 1.5058 0.5364 0.154 Uiso 1 1 calc R U . . .
H89B H 1.0485 1.4058 0.4774 0.154 Uiso 1 1 calc R U . . .
H89C H 1.0950 1.4250 0.5757 0.154 Uiso 1 1 calc R U . . .
C90 C 0.8659(15) 1.2808(10) 0.3226(13) 0.098(5) Uani 1 1 d . U . . .
C91 C 0.7536(10) 1.2593(7) 0.3650(8) 0.075(4) Uani 1 1 d D . . . .
C92 C 0.7071(13) 1.2578(8) 0.2749(8) 0.085(4) Uani 1 1 d D . . . .
C93 C 0.7760(13) 1.2710(8) 0.2514(10) 0.088(4) Uani 1 1 d D U . . .
C94 C 0.7542(16) 1.2749(12) 0.1726(12) 0.124(6) Uani 1 1 d D U . . .
H94 H 0.8023 1.2816 0.1555 0.149 Uiso 1 1 calc R U . . .
C95 C 0.6622(19) 1.2687(12) 0.1210(14) 0.126(6) Uani 1 1 d D U . . .
H95 H 0.6458 1.2739 0.0673 0.152 Uiso 1 1 calc R U . . .
C96 C 0.5910(17) 1.2552(12) 0.1426(10) 0.112(5) Uani 1 1 d . U . . .
C97 C 0.6116(15) 1.2499(10) 0.2209(9) 0.103(6) Uani 1 1 d . . . . .
H97 H 0.5630 1.2412 0.2371 0.124 Uiso 1 1 calc R U . . .
C98 C 0.4702(12) 1.0787(10) -0.0220(8) 0.088(4) Uani 1 1 d . U . . .
H98 H 0.5021 1.1018 -0.0479 0.105 Uiso 1 1 calc R U . . .
C99 C 0.4487(14) 1.1354(11) 0.0389(9) 0.118(6) Uani 1 1 d D U . . .
C100 C 0.3970(18) 1.0980(16) 0.0733(11) 0.158(11) Uani 1 1 d D U . . .
H100 H 0.3833 1.1369 0.1141 0.190 Uiso 1 1 calc R U . . .
C101 C 0.3669(16) 1.0112(14) 0.0511(12) 0.126(7) Uani 1 1 d . . . . .
H101 H 0.3285 0.9879 0.0717 0.151 Uiso 1 1 calc R U . . .
C102 C 0.3949(11) 0.9574(12) -0.0035(9) 0.090(5) Uani 1 1 d . . . . .
C103 C 0.4438(9) 0.9915(10) -0.0413(7) 0.078(4) Uani 1 1 d . . . . .
C104 C 0.4565(8) 0.9137(8) -0.1011(7) 0.059(3) Uani 1 1 d . . . . .
C105 C 0.3811(10) 0.8589(13) -0.0377(9) 0.086(5) Uani 1 1 d . . . . .
C106 C 0.4166(8) 0.7515(9) -0.1421(8) 0.058(3) Uani 1 1 d . . . . .
H106 H 0.3925 0.7087 -0.1210 0.070 Uiso 1 1 calc R U . . .
C107 C 0.3515(9) 0.7298(11) -0.2333(9) 0.091(5) Uani 1 1 d D U . . .
H10A H 0.3761 0.6833 -0.2632 0.110 Uiso 1 1 calc R U . . .
H10B H 0.3564 0.7836 -0.2504 0.110 Uiso 1 1 calc R U . . .
C110 C 0.180(4) 0.755(5) -0.308(6) 0.11(2) Uani 0.18(4) 1 d D U P C 2
H11A H 0.2177 0.8091 -0.3019 0.160 Uiso 0.18(4) 1 calc R U P C 2
H11B H 0.1454 0.7219 -0.3670 0.160 Uiso 0.18(4) 1 calc R U P C 2
H11C H 0.1355 0.7701 -0.2847 0.160 Uiso 0.18(4) 1 calc R U P C 2
C111 C 0.2454(13) 0.6979(17) -0.2636(14) 0.160(8) Uani 1 1 d D U . . .
H11D H 0.2470 0.7311 -0.2094 0.192 Uiso 0.18(4) 1 calc R U P C 2
H111 H 0.2179 0.7422 -0.2337 0.192 Uiso 0.82(4) 1 calc R U P C 1
C112 C 0.2355(17) 0.6075(17) -0.2485(16) 0.180(10) Uani 1 1 d D U . . .
H11E H 0.2984 0.5950 -0.2148 0.269 Uiso 1 1 calc R U . . .
H11F H 0.1960 0.6090 -0.2193 0.269 Uiso 1 1 calc R U . . .
H11G H 0.2059 0.5608 -0.3016 0.269 Uiso 1 1 calc R U . . .
C113 C 0.201(2) 0.692(3) -0.3556(16) 0.182(16) Uani 0.82(4) 1 d D U P C 1
H11H H 0.2087 0.7509 -0.3618 0.272 Uiso 0.82(4) 1 calc R U P C 1
H11I H 0.2314 0.6514 -0.3833 0.272 Uiso 0.82(4) 1 calc R U P C 1
H11J H 0.1328 0.6689 -0.3805 0.272 Uiso 0.82(4) 1 calc R U P C 1
C114 C 0.5183(8) 0.7390(8) -0.1225(7) 0.051(3) Uani 1 1 d . . . . .
O47 O 0.6181(10) 0.4157(8) 0.3360(8) 0.124(4) Uani 1 1 d . U . . .
N11 N 0.5137(18) 0.4204(14) 0.3886(16) 0.186(8) Uani 1 1 d D U . . .
C123 C 0.6863(15) 0.4696(14) 0.4790(12) 0.155(8) Uani 1 1 d D U . . .
H12A H 0.6644 0.4798 0.5222 0.233 Uiso 1 1 calc R U . . .
H12B H 0.7320 0.4275 0.4878 0.233 Uiso 1 1 calc R U . . .
H12C H 0.7168 0.5260 0.4816 0.233 Uiso 1 1 calc R U . . .
C124 C 0.6063(14) 0.4334(12) 0.3988(12) 0.109(5) Uani 1 1 d D U . . .
C125 C 0.490(2) 0.4398(14) 0.457(2) 0.281(18) Uani 1 1 d D U . . .
H12D H 0.4216 0.4260 0.4368 0.422 Uiso 1 1 calc R U . . .
H12E H 0.5222 0.4035 0.4938 0.422 Uiso 1 1 calc R U . . .
H12F H 0.5112 0.5029 0.4886 0.422 Uiso 1 1 calc R U . . .
C126 C 0.4358(16) 0.3789(17) 0.3093(19) 0.208(11) Uani 1 1 d D U . . .
H12G H 0.3769 0.3761 0.3154 0.313 Uiso 1 1 calc R U . . .
H12H H 0.4311 0.4137 0.2714 0.313 Uiso 1 1 calc R U . . .
H12I H 0.4460 0.3186 0.2870 0.313 Uiso 1 1 calc R U . . .
O46 O 0.3655(9) 0.7838(9) 0.4098(8) 0.111(4) Uani 1 1 d . . . . .
N10 N 0.4236(10) 0.7461(9) 0.5253(10) 0.109(5) Uani 1 1 d D . . . .
C119 C 0.4285(11) 0.9001(13) 0.5295(12) 0.121(6) Uani 1 1 d D . . . .
H11K H 0.4616 0.9082 0.5892 0.181 Uiso 1 1 calc R U . . .
H11L H 0.4691 0.9301 0.5126 0.181 Uiso 1 1 calc R U . . .
H11M H 0.3695 0.9257 0.5167 0.181 Uiso 1 1 calc R U . . .
C120 C 0.4062(11) 0.8028(10) 0.4838(11) 0.084(4) Uani 1 1 d D . . . .
C121 C 0.4648(11) 0.7659(11) 0.6156(12) 0.110(6) Uani 1 1 d D . . . .
H12J H 0.4701 0.7101 0.6303 0.165 Uiso 1 1 calc R U . . .
H12K H 0.5279 0.8009 0.6406 0.165 Uiso 1 1 calc R U . . .
H12L H 0.4240 0.7997 0.6361 0.165 Uiso 1 1 calc R U . . .
C122 C 0.3982(12) 0.6548(11) 0.4755(14) 0.132(7) Uani 1 1 d D . . . .
H12M H 0.3439 0.6273 0.4788 0.197 Uiso 1 1 calc R U . . .
H12N H 0.4521 0.6229 0.4958 0.197 Uiso 1 1 calc R U . . .
H12O H 0.3813 0.6518 0.4178 0.197 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O11 1.952(7) . ?
Cu1 O1 1.955(7) . ?
Cu1 O31 1.963(9) . ?
Cu1 O21 1.975(8) . ?
Cu1 O41 2.142(9) . ?
Cu1 Cu2 2.6372(18) . ?
Cu2 O32 1.919(8) . ?
Cu2 O2 1.923(7) . ?
Cu2 O12 1.941(7) . ?
Cu2 O22 1.964(7) . ?
Cu2 O42 2.084(9) . ?
Cu3 O39 1.922(6) . ?
Cu3 O19 1.932(8) . ?
Cu3 O9 1.952(8) . ?
Cu3 O29 1.952(7) . ?
Cu3 O43 2.094(10) . ?
Cu3 Cu4 2.6348(19) . ?
Cu4 O30 1.923(8) . ?
Cu4 O10 1.937(9) . ?
Cu4 O40 1.941(7) . ?
Cu4 O20 1.960(10) . ?
Cu4 O44 2.102(9) . ?
S1 O6 1.408(13) . ?
S1 O5 1.437(12) . ?
S1 C16 1.71(2) . ?
S1 C13 1.771(18) . ?
S2 O16 1.412(14) . ?
S2 O15 1.454(13) . ?
S2 C44 1.746(14) . ?
S2 C42 1.801(17) . ?
S3 O26 1.427(13) . ?
S3 O25 1.482(11) . ?
S3 C71 1.784(13) . ?
S3 C68 1.793(18) . ?
S4 O36 1.429(16) . ?
S4 O35 1.435(15) . ?
S4 C96 1.66(2) . ?
S4 C99 1.688(18) . ?
O1 C1 1.294(13) . ?
O2 C1 1.246(13) . ?
O3 C7 1.176(17) . ?
O4 C8 1.207(13) . ?
O7 C22 1.19(2) . ?
O8 C21 1.24(2) . ?
O9 C28 1.269(15) . ?
O10 C28 1.252(14) . ?
O11 C29 1.237(13) . ?
O12 C29 1.252(13) . ?
O13 C36 1.217(15) . ?
O14 C35 1.210(18) . ?
O17 C49 1.23(3) . ?
O18 C50 1.15(3) . ?
O19 C55 1.269(17) . ?
O20 C55 1.218(18) . ?
O21 C56 1.239(13) . ?
O22 C56 1.242(14) . ?
O23 C63 1.166(13) . ?
O24 C62 1.177(17) . ?
O27 C77 1.186(14) . ?
O28 C76 1.206(12) . ?
O29 C83 1.226(12) . ?
O30 C83 1.269(13) . ?
O31 C84 1.276(16) . ?
O32 C84 1.188(16) . ?
O33 C91 1.231(16) . ?
O34 C90 1.24(2) . ?
O37 C104 1.203(13) . ?
O38 C105 1.210(18) . ?
O39 C114 1.279(12) . ?
O40 C114 1.228(13) . ?
O41 H41A 0.8400 . ?
O41 H41B 0.8400 . ?
O42 H42A 0.8406 . ?
O42 H42B 0.8404 . ?
O43 H43A 0.8401 . ?
O43 H43B 0.8401 . ?
O44 H44A 0.8401 . ?
O44 H44B 0.8401 . ?
N1 C8 1.389(16) . ?
N1 C7 1.419(15) . ?
N1 C2 1.424(17) . ?
N2 C21 1.37(2) . ?
N2 C22 1.41(2) . ?
N2 C23 1.42(2) . ?
N3 C36 1.288(17) . ?
N3 C30 1.450(16) . ?
N3 C35 1.471(18) . ?
N4 C50 1.21(3) . ?
N4 C51 1.422(19) . ?
N4 C49 1.46(3) . ?
N5 C63 1.362(16) . ?
N5 C62 1.369(19) . ?
N5 C57 1.481(16) . ?
N6 C77 1.373(15) . ?
N6 C76 1.374(12) . ?
N6 C78 1.479(13) . ?
N7 C90 1.35(2) . ?
N7 C91 1.405(17) . ?
N7 C85 1.433(18) . ?
N8 C105 1.347(17) . ?
N8 C104 1.373(15) . ?
N8 C106 1.456(16) . ?
C1 C2 1.483(16) . ?
C2 C3 1.539(16) . ?
C2 H2 1.0000 . ?
C3 C4 1.503(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.50(2) . ?
C4 C6 1.56(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.479(17) . ?
C8 C9 1.479(17) . ?
C9 C10 1.323(18) . ?
C9 C14 1.335(19) . ?
C10 C11 1.397(18) . ?
C11 C12 1.40(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 C20 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.33(2) . ?
C17 C18 1.45(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.27(2) . ?
C19 C22 1.499(13) . ?
C20 C21 1.45(2) . ?
C23 C24 1.46(3) . ?
C23 C28 1.532(19) . ?
C23 H23 1.0000 . ?
C24 C25B 1.54(3) . ?
C24 C25A 1.58(3) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25A C27A 1.54(3) . ?
C25A C26A 1.56(3) . ?
C25A H25A 1.0000 . ?
C25B C26B 1.52(3) . ?
C25B C27B 1.53(2) . ?
C25B H25B 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C29 C30 1.536(15) . ?
C30 C31 1.514(11) . ?
C30 H30 1.0000 . ?
C31 C32 1.510(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.497(13) . ?
C32 C34 1.504(13) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.39(2) . ?
C36 C38 1.517(12) . ?
C37 C38 1.369(18) . ?
C37 C42 1.42(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.335(17) . ?
C39 C40 1.41(2) . ?
C40 C41 1.34(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.31(2) . ?
C41 H41 0.9500 . ?
C43 C44 1.375(19) . ?
C43 C48 1.39(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(19) . ?
C45 C46 1.40(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.42(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.30(2) . ?
C47 C50 1.504(13) . ?
C48 C49 1.50(2) . ?
C51 C52 1.469(13) . ?
C51 C55 1.512(18) . ?
C51 H51 1.0000 . ?
C52 C52A 1.49(3) . ?
C52 C52B 1.55(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52A C53A 1.48(3) . ?
C52A C54A 1.50(3) . ?
C52A H52E 1.0000 . ?
C52B C54B 1.45(2) . ?
C52B C53B 1.52(2) . ?
C52B H52F 1.0000 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C56 C57 1.539(14) . ?
C57 C58 1.507(17) . ?
C57 H57 1.0000 . ?
C58 C59 1.542(18) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C61 1.476(18) . ?
C59 C60 1.56(2) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C65 1.47(2) . ?
C63 C64 1.469(16) . ?
C64 C69 1.348(18) . ?
C64 C65 1.348(18) . ?
C65 C66 1.37(2) . ?
C66 C67 1.41(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.33(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.380(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(18) . ?
C70 C75 1.390(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.34(2) . ?
C72 C73 1.39(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.368(16) . ?
C74 C77 1.482(18) . ?
C75 C76 1.432(15) . ?
C78 C79 1.471(13) . ?
C78 C83 1.508(15) . ?
C78 H78 1.0000 . ?
C79 C80 1.469(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.498(14) . ?
C80 C82 1.517(14) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 C85 1.537(18) . ?
C85 C86 1.53(2) . ?
C85 H85 1.0000 . ?
C86 C87 1.500(17) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.51(3) . ?
C87 C89 1.52(2) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C93 1.44(2) . ?
C91 C92 1.516(17) . ?
C92 C93 1.357(17) . ?
C92 C97 1.39(2) . ?
C93 C94 1.378(18) . ?
C94 C95 1.34(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.37(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.38(2) . ?
C97 H97 0.9500 . ?
C98 C103 1.33(2) . ?
C98 C99 1.42(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.42(2) . ?
C100 C101 1.33(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.38(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.42(2) . ?
C102 C105 1.49(2) . ?
C103 C104 1.510(18) . ?
C106 C107 1.508(18) . ?
C106 C114 1.513(16) . ?
C106 H106 1.0000 . ?
C107 C111 1.542(19) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C110 C111 1.50(2) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C113 1.53(2) . ?
C111 C112 1.54(2) . ?
C111 H11D 1.0000 . ?
C111 H111 1.0000 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
O47 C124 1.222(19) . ?
N11 C124 1.39(3) . ?
N11 C126 1.43(2) . ?
N11 C125 1.441(19) . ?
C123 C124 1.45(2) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
O46 C120 1.200(17) . ?
N10 C120 1.288(19) . ?
N10 C122 1.436(16) . ?
N10 C121 1.466(17) . ?
C119 C120 1.499(19) . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C121 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C122 H12M 0.9800 . ?
C122 H12N 0.9800 . ?
C122 H12O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 O1 89.3(3) . . ?
O11 Cu1 O31 166.3(4) . . ?
O1 Cu1 O31 88.5(3) . . ?
O11 Cu1 O21 90.0(3) . . ?
O1 Cu1 O21 167.2(3) . . ?
O31 Cu1 O21 89.2(4) . . ?
O11 Cu1 O41 98.6(4) . . ?
O1 Cu1 O41 100.3(4) . . ?
O31 Cu1 O41 95.1(4) . . ?
O21 Cu1 O41 92.4(4) . . ?
O11 Cu1 Cu2 82.9(2) . . ?
O1 Cu1 Cu2 83.9(2) . . ?
O31 Cu1 Cu2 83.4(3) . . ?
O21 Cu1 Cu2 83.3(2) . . ?
O41 Cu1 Cu2 175.5(3) . . ?
O32 Cu2 O2 89.0(3) . . ?
O32 Cu2 O12 168.4(3) . . ?
O2 Cu2 O12 89.0(3) . . ?
O32 Cu2 O22 89.5(3) . . ?
O2 Cu2 O22 169.5(3) . . ?
O12 Cu2 O22 90.4(3) . . ?
O32 Cu2 O42 94.0(4) . . ?
O2 Cu2 O42 95.4(4) . . ?
O12 Cu2 O42 97.6(4) . . ?
O22 Cu2 O42 95.1(4) . . ?
O32 Cu2 Cu1 83.6(2) . . ?
O2 Cu2 Cu1 84.2(2) . . ?
O12 Cu2 Cu1 84.9(2) . . ?
O22 Cu2 Cu1 85.3(2) . . ?
O42 Cu2 Cu1 177.5(3) . . ?
O39 Cu3 O19 168.4(4) . . ?
O39 Cu3 O9 89.5(3) . . ?
O19 Cu3 O9 91.1(4) . . ?
O39 Cu3 O29 89.6(3) . . ?
O19 Cu3 O29 87.5(4) . . ?
O9 Cu3 O29 168.6(4) . . ?
O39 Cu3 O43 96.5(5) . . ?
O19 Cu3 O43 95.0(5) . . ?
O9 Cu3 O43 92.6(5) . . ?
O29 Cu3 O43 98.8(4) . . ?
O39 Cu3 Cu4 85.0(2) . . ?
O19 Cu3 Cu4 83.5(3) . . ?
O9 Cu3 Cu4 85.1(3) . . ?
O29 Cu3 Cu4 83.4(2) . . ?
O43 Cu3 Cu4 177.3(5) . . ?
O30 Cu4 O10 167.7(4) . . ?
O30 Cu4 O40 89.1(3) . . ?
O10 Cu4 O40 89.3(4) . . ?
O30 Cu4 O20 88.9(4) . . ?
O10 Cu4 O20 89.8(5) . . ?
O40 Cu4 O20 166.7(4) . . ?
O30 Cu4 O44 98.5(3) . . ?
O10 Cu4 O44 93.7(4) . . ?
O40 Cu4 O44 92.7(4) . . ?
O20 Cu4 O44 100.6(5) . . ?
O30 Cu4 Cu3 84.3(2) . . ?
O10 Cu4 Cu3 83.5(3) . . ?
O40 Cu4 Cu3 82.4(2) . . ?
O20 Cu4 Cu3 84.3(3) . . ?
O44 Cu4 Cu3 174.4(3) . . ?
O6 S1 O5 120.2(8) . . ?
O6 S1 C16 107.2(8) . . ?
O5 S1 C16 109.4(10) . . ?
O6 S1 C13 108.3(9) . . ?
O5 S1 C13 107.8(7) . . ?
C16 S1 C13 102.5(6) . . ?
O16 S2 O15 125.7(11) . . ?
O16 S2 C44 106.6(8) . . ?
O15 S2 C44 109.5(8) . . ?
O16 S2 C42 104.0(9) . . ?
O15 S2 C42 107.4(7) . . ?
C44 S2 C42 100.8(6) . . ?
O26 S3 O25 126.7(8) . . ?
O26 S3 C71 107.6(7) . . ?
O25 S3 C71 105.9(8) . . ?
O26 S3 C68 104.7(9) . . ?
O25 S3 C68 106.5(7) . . ?
C71 S3 C68 103.1(6) . . ?
O36 S4 O35 118.4(9) . . ?
O36 S4 C96 110.8(12) . . ?
O35 S4 C96 109.1(8) . . ?
O36 S4 C99 106.2(8) . . ?
O35 S4 C99 110.6(12) . . ?
C96 S4 C99 100.1(8) . . ?
C1 O1 Cu1 121.9(7) . . ?
C1 O2 Cu2 124.4(7) . . ?
C28 O9 Cu3 119.9(8) . . ?
C28 O10 Cu4 122.8(9) . . ?
C29 O11 Cu1 122.7(7) . . ?
C29 O12 Cu2 120.6(7) . . ?
C55 O19 Cu3 122.5(8) . . ?
C55 O20 Cu4 121.2(8) . . ?
C56 O21 Cu1 120.6(7) . . ?
C56 O22 Cu2 118.8(7) . . ?
C83 O29 Cu3 122.5(8) . . ?
C83 O30 Cu4 121.8(7) . . ?
C84 O31 Cu1 120.2(8) . . ?
C84 O32 Cu2 124.4(9) . . ?
C114 O39 Cu3 121.7(7) . . ?
C114 O40 Cu4 124.6(7) . . ?
Cu1 O41 H41A 120.5 . . ?
Cu1 O41 H41B 127.8 . . ?
H41A O41 H41B 109.4 . . ?
Cu2 O42 H42A 114.8 . . ?
Cu2 O42 H42B 123.7 . . ?
H42A O42 H42B 101.8 . . ?
Cu3 O43 H43A 118.4 . . ?
Cu3 O43 H43B 119.2 . . ?
H43A O43 H43B 98.2 . . ?
Cu4 O44 H44A 113.5 . . ?
Cu4 O44 H44B 112.2 . . ?
H44A O44 H44B 99.9 . . ?
C8 N1 C7 111.6(11) . . ?
C8 N1 C2 124.8(9) . . ?
C7 N1 C2 123.1(12) . . ?
C21 N2 C22 107.9(14) . . ?
C21 N2 C23 125.5(16) . . ?
C22 N2 C23 127(2) . . ?
C36 N3 C30 123.8(11) . . ?
C36 N3 C35 113.6(12) . . ?
C30 N3 C35 122.3(13) . . ?
C50 N4 C51 132(2) . . ?
C50 N4 C49 107.8(17) . . ?
C51 N4 C49 120(2) . . ?
C63 N5 C62 113.6(12) . . ?
C63 N5 C57 121.4(10) . . ?
C62 N5 C57 124.5(12) . . ?
C77 N6 C76 111.7(9) . . ?
C77 N6 C78 124.3(9) . . ?
C76 N6 C78 123.6(9) . . ?
C90 N7 C91 110.4(14) . . ?
C90 N7 C85 129.4(14) . . ?
C91 N7 C85 119.9(12) . . ?
C105 N8 C104 113.9(12) . . ?
C105 N8 C106 125.5(12) . . ?
C104 N8 C106 120.1(9) . . ?
O2 C1 O1 124.6(10) . . ?
O2 C1 C2 118.7(10) . . ?
O1 C1 C2 116.7(10) . . ?
N1 C2 C1 108.7(10) . . ?
N1 C2 C3 112.6(11) . . ?
C1 C2 C3 115.3(10) . . ?
N1 C2 H2 106.5 . . ?
C1 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C4 C3 C2 115.6(11) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C3 110.9(12) . . ?
C5 C4 C6 113.6(13) . . ?
C3 C4 C6 109.2(12) . . ?
C5 C4 H4 107.6 . . ?
C3 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 N1 126.2(13) . . ?
O3 C7 C10 131.5(12) . . ?
N1 C7 C10 102.2(13) . . ?
O4 C8 N1 123.6(11) . . ?
O4 C8 C9 130.1(13) . . ?
N1 C8 C9 106.3(10) . . ?
C10 C9 C14 123.3(13) . . ?
C10 C9 C8 107.0(13) . . ?
C14 C9 C8 129.7(13) . . ?
C9 C10 C11 120.7(15) . . ?
C9 C10 C7 112.5(12) . . ?
C11 C10 C7 126.7(14) . . ?
C10 C11 C12 119.0(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 115.6(15) . . ?
C13 C12 H12 122.2 . . ?
C11 C12 H12 122.2 . . ?
C12 C13 C14 125.8(17) . . ?
C12 C13 S1 115.8(13) . . ?
C14 C13 S1 118.2(14) . . ?
C9 C14 C13 115.2(15) . . ?
C9 C14 H14 122.4 . . ?
C13 C14 H14 122.4 . . ?
C16 C15 C20 119.4(17) . . ?
C16 C15 H15 120.3 . . ?
C20 C15 H15 120.3 . . ?
C17 C16 C15 120.7(19) . . ?
C17 C16 S1 118.2(13) . . ?
C15 C16 S1 120.7(16) . . ?
C16 C17 C18 121.9(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 111.8(18) . . ?
C19 C18 H18 124.1 . . ?
C17 C18 H18 124.1 . . ?
C20 C19 C18 128.8(19) . . ?
C20 C19 C22 109.7(16) . . ?
C18 C19 C22 121.5(19) . . ?
C19 C20 C15 117.3(13) . . ?
C19 C20 C21 109(2) . . ?
C15 C20 C21 133.8(19) . . ?
O8 C21 N2 125.1(17) . . ?
O8 C21 C20 126(2) . . ?
N2 C21 C20 108.9(16) . . ?
O7 C22 N2 120.8(18) . . ?
O7 C22 C19 134.2(17) . . ?
N2 C22 C19 104.6(16) . . ?
N2 C23 C24 115(2) . . ?
N2 C23 C28 110.5(11) . . ?
C24 C23 C28 110.7(14) . . ?
N2 C23 H23 106.6 . . ?
C24 C23 H23 106.6 . . ?
C28 C23 H23 106.6 . . ?
C23 C24 C25B 119(3) . . ?
C23 C24 C25A 105(2) . . ?
C23 C24 H24C 110.7 . . ?
C25A C24 H24C 110.7 . . ?
C23 C24 H24D 110.7 . . ?
C25A C24 H24D 110.7 . . ?
H24C C24 H24D 108.8 . . ?
C23 C24 H24A 107.6 . . ?
C25B C24 H24A 107.6 . . ?
C23 C24 H24B 107.6 . . ?
C25B C24 H24B 107.6 . . ?
H24A C24 H24B 107.1 . . ?
C27A C25A C26A 134(4) . . ?
C27A C25A C24 102(3) . . ?
C26A C25A C24 115(4) . . ?
C27A C25A H25A 99.9 . . ?
C26A C25A H25A 99.9 . . ?
C24 C25A H25A 99.9 . . ?
C26B C25B C27B 104(3) . . ?
C26B C25B C24 128(4) . . ?
C27B C25B C24 112(3) . . ?
C26B C25B H25B 103.2 . . ?
C27B C25B H25B 103.2 . . ?
C24 C25B H25B 103.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O10 C28 O9 127.7(13) . . ?
O10 C28 C23 119.8(12) . . ?
O9 C28 C23 112.4(11) . . ?
O11 C29 O12 127.9(11) . . ?
O11 C29 C30 117.0(9) . . ?
O12 C29 C30 115.0(10) . . ?
N3 C30 C31 111.7(11) . . ?
N3 C30 C29 109.2(9) . . ?
C31 C30 C29 114.6(10) . . ?
N3 C30 H30 107.0 . . ?
C31 C30 H30 107.0 . . ?
C29 C30 H30 107.0 . . ?
C32 C31 C30 113.8(11) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C34 110.6(13) . . ?
C33 C32 C31 107.2(12) . . ?
C34 C32 C31 108.2(11) . . ?
C33 C32 H32 110.3 . . ?
C34 C32 H32 110.3 . . ?
C31 C32 H32 110.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 C39 134.0(15) . . ?
O14 C35 N3 123.8(16) . . ?
C39 C35 N3 102.2(13) . . ?
O13 C36 N3 127.5(12) . . ?
O13 C36 C38 127.6(13) . . ?
N3 C36 C38 104.8(11) . . ?
C38 C37 C42 112.1(14) . . ?
C38 C37 H37 123.9 . . ?
C42 C37 H37 123.9 . . ?
C39 C38 C37 126.2(13) . . ?
C39 C38 C36 106.6(12) . . ?
C37 C38 C36 127.2(13) . . ?
C38 C39 C35 112.6(14) . . ?
C38 C39 C40 118.4(15) . . ?
C35 C39 C40 129.0(15) . . ?
C41 C40 C39 116.9(17) . . ?
C41 C40 H40 121.5 . . ?
C39 C40 H40 121.5 . . ?
C42 C41 C40 123.2(19) . . ?
C42 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
C41 C42 C37 123.1(17) . . ?
C41 C42 S2 120.7(13) . . ?
C37 C42 S2 116.2(12) . . ?
C44 C43 C48 115.1(15) . . ?
C44 C43 H43 122.5 . . ?
C48 C43 H43 122.5 . . ?
C45 C44 C43 121.5(13) . . ?
C45 C44 S2 119.2(11) . . ?
C43 C44 S2 119.3(12) . . ?
C44 C45 C46 123.0(14) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C47 113.2(17) . . ?
C45 C46 H46 123.4 . . ?
C47 C46 H46 123.4 . . ?
C48 C47 C46 123.1(14) . . ?
C48 C47 C50 108.7(17) . . ?
C46 C47 C50 128.0(19) . . ?
C47 C48 C43 123.8(14) . . ?
C47 C48 C49 105(2) . . ?
C43 C48 C49 131(2) . . ?
O17 C49 N4 129(2) . . ?
O17 C49 C48 124(3) . . ?
N4 C49 C48 107(2) . . ?
O18 C50 N4 122.8(19) . . ?
O18 C50 C47 126(2) . . ?
N4 C50 C47 112(2) . . ?
N4 C51 C52 116.2(14) . . ?
N4 C51 C55 112.5(12) . . ?
C52 C51 C55 121.9(15) . . ?
N4 C51 H51 100.3 . . ?
C52 C51 H51 100.3 . . ?
C55 C51 H51 100.3 . . ?
C51 C52 C52A 119(3) . . ?
C51 C52 C52B 116.5(18) . . ?
C51 C52 H52A 107.4 . . ?
C52A C52 H52A 107.4 . . ?
C51 C52 H52B 107.4 . . ?
C52A C52 H52B 107.4 . . ?
H52A C52 H52B 107.0 . . ?
C51 C52 H52C 108.2 . . ?
C52B C52 H52C 108.2 . . ?
C51 C52 H52D 108.2 . . ?
C52B C52 H52D 108.2 . . ?
H52C C52 H52D 107.3 . . ?
C53A C52A C52 115(4) . . ?
C53A C52A C54A 121(4) . . ?
C52 C52A C54A 113(3) . . ?
C53A C52A H52E 101.6 . . ?
C52 C52A H52E 101.6 . . ?
C54A C52A H52E 101.6 . . ?
C54B C52B C53B 117(2) . . ?
C54B C52B C52 98(2) . . ?
C53B C52B C52 123(2) . . ?
C54B C52B H52F 105.8 . . ?
C53B C52B H52F 105.8 . . ?
C52 C52B H52F 105.8 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O20 C55 O19 127.7(11) . . ?
O20 C55 C51 119.7(13) . . ?
O19 C55 C51 112.5(13) . . ?
O21 C56 O22 131.1(10) . . ?
O21 C56 C57 114.3(11) . . ?
O22 C56 C57 114.7(10) . . ?
N5 C57 C58 113.7(10) . . ?
N5 C57 C56 109.4(9) . . ?
C58 C57 C56 114.0(10) . . ?
N5 C57 H57 106.4 . . ?
C58 C57 H57 106.4 . . ?
C56 C57 H57 106.4 . . ?
C57 C58 C59 113.5(13) . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C61 C59 C58 114.8(17) . . ?
C61 C59 C60 118(3) . . ?
C58 C59 C60 104.6(17) . . ?
C61 C59 H59 106.3 . . ?
C58 C59 H59 106.3 . . ?
C60 C59 H59 106.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O24 C62 N5 122.7(15) . . ?
O24 C62 C65 133.1(17) . . ?
N5 C62 C65 104.0(13) . . ?
O23 C63 N5 125.8(12) . . ?
O23 C63 C64 129.1(13) . . ?
N5 C63 C64 105.1(10) . . ?
C69 C64 C65 121.3(13) . . ?
C69 C64 C63 131.0(12) . . ?
C65 C64 C63 107.7(12) . . ?
C64 C65 C66 120.4(15) . . ?
C64 C65 C62 109.5(12) . . ?
C66 C65 C62 130.0(16) . . ?
C65 C66 C67 119.5(16) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 116.9(14) . . ?
C68 C67 H67 121.6 . . ?
C66 C67 H67 121.6 . . ?
C67 C68 C69 124.2(17) . . ?
C67 C68 S3 116.4(12) . . ?
C69 C68 S3 119.3(15) . . ?
C64 C69 C68 117.5(16) . . ?
C64 C69 H69 121.2 . . ?
C68 C69 H69 121.2 . . ?
C71 C70 C75 117.6(11) . . ?
C71 C70 H70 121.2 . . ?
C75 C70 H70 121.2 . . ?
C72 C71 C70 123.0(12) . . ?
C72 C71 S3 119.3(11) . . ?
C70 C71 S3 117.6(11) . . ?
C71 C72 C73 119.8(13) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 118.1(14) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C75 C74 C73 122.0(13) . . ?
C75 C74 C77 107.6(11) . . ?
C73 C74 C77 130.4(12) . . ?
C74 C75 C70 119.4(11) . . ?
C74 C75 C76 108.6(10) . . ?
C70 C75 C76 132.0(11) . . ?
O28 C76 N6 123.8(10) . . ?
O28 C76 C75 129.2(10) . . ?
N6 C76 C75 106.9(9) . . ?
O27 C77 N6 126.4(12) . . ?
O27 C77 C74 128.0(13) . . ?
N6 C77 C74 105.2(10) . . ?
C79 C78 N6 110.2(9) . . ?
C79 C78 C83 117.2(10) . . ?
N6 C78 C83 107.9(8) . . ?
C79 C78 H78 107.0 . . ?
N6 C78 H78 107.0 . . ?
C83 C78 H78 107.0 . . ?
C80 C79 C78 118.7(10) . . ?
C80 C79 H79A 107.6 . . ?
C78 C79 H79A 107.6 . . ?
C80 C79 H79B 107.6 . . ?
C78 C79 H79B 107.6 . . ?
H79A C79 H79B 107.1 . . ?
C79 C80 C81 112.8(11) . . ?
C79 C80 C82 112.7(10) . . ?
C81 C80 C82 109.5(10) . . ?
C79 C80 H80 107.2 . . ?
C81 C80 H80 107.2 . . ?
C82 C80 H80 107.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O29 C83 O30 127.0(11) . . ?
O29 C83 C78 116.9(10) . . ?
O30 C83 C78 116.0(9) . . ?
O32 C84 O31 127.5(12) . . ?
O32 C84 C85 119.1(13) . . ?
O31 C84 C85 113.4(13) . . ?
N7 C85 C86 109.9(12) . . ?
N7 C85 C84 108.2(12) . . ?
C86 C85 C84 116.1(13) . . ?
N7 C85 H85 107.4 . . ?
C86 C85 H85 107.4 . . ?
C84 C85 H85 107.4 . . ?
C87 C86 C85 112.6(14) . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C86 C87 C88 109.8(16) . . ?
C86 C87 C89 114.4(13) . . ?
C88 C87 C89 109.4(14) . . ?
C86 C87 H87 107.7 . . ?
C88 C87 H87 107.7 . . ?
C89 C87 H87 107.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O34 C90 N7 118(2) . . ?
O34 C90 C93 131.3(18) . . ?
N7 C90 C93 109.9(14) . . ?
O33 C91 N7 128.9(12) . . ?
O33 C91 C92 126.9(13) . . ?
N7 C91 C92 104.0(14) . . ?
C93 C92 C97 121.2(14) . . ?
C93 C92 C91 108.7(15) . . ?
C97 C92 C91 130.0(15) . . ?
C92 C93 C94 121.4(17) . . ?
C92 C93 C90 107.0(14) . . ?
C94 C93 C90 131.6(18) . . ?
C95 C94 C93 117(2) . . ?
C95 C94 H94 121.3 . . ?
C93 C94 H94 121.3 . . ?
C94 C95 C96 123(2) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C95 C96 C97 121(2) . . ?
C95 C96 S4 117.1(15) . . ?
C97 C96 S4 122.3(18) . . ?
C96 C97 C92 116.6(19) . . ?
C96 C97 H97 121.7 . . ?
C92 C97 H97 121.7 . . ?
C103 C98 C99 117.2(16) . . ?
C103 C98 H98 121.4 . . ?
C99 C98 H98 121.4 . . ?
C98 C99 C100 119.4(16) . . ?
C98 C99 S4 122.2(17) . . ?
C100 C99 S4 118.4(14) . . ?
C101 C100 C99 123.3(16) . . ?
C101 C100 H100 118.4 . . ?
C99 C100 H100 118.4 . . ?
C100 C101 C102 115.8(19) . . ?
C100 C101 H101 122.1 . . ?
C102 C101 H101 122.1 . . ?
C101 C102 C103 122.8(17) . . ?
C101 C102 C105 131.4(17) . . ?
C103 C102 C105 105.7(12) . . ?
C98 C103 C102 121.2(14) . . ?
C98 C103 C104 131.0(14) . . ?
C102 C103 C104 107.7(13) . . ?
O37 C104 N8 129.1(11) . . ?
O37 C104 C103 126.1(12) . . ?
N8 C104 C103 104.8(11) . . ?
O38 C105 N8 126.7(17) . . ?
O38 C105 C102 125.6(15) . . ?
N8 C105 C102 107.7(14) . . ?
N8 C106 C107 112.7(11) . . ?
N8 C106 C114 109.8(9) . . ?
C107 C106 C114 114.2(11) . . ?
N8 C106 H106 106.6 . . ?
C107 C106 H106 106.6 . . ?
C114 C106 H106 106.6 . . ?
C106 C107 C111 118.5(14) . . ?
C106 C107 H10A 107.7 . . ?
C111 C107 H10A 107.7 . . ?
C106 C107 H10B 107.7 . . ?
C111 C107 H10B 107.7 . . ?
H10A C107 H10B 107.1 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C110 C111 C112 137(3) . . ?
C113 C111 C112 113(2) . . ?
C110 C111 C107 114(3) . . ?
C113 C111 C107 104.2(18) . . ?
C112 C111 C107 108.4(17) . . ?
C110 C111 H11D 92.4 . . ?
C112 C111 H11D 92.4 . . ?
C107 C111 H11D 92.4 . . ?
C113 C111 H111 110.4 . . ?
C112 C111 H111 110.4 . . ?
C107 C111 H111 110.4 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C111 C113 H11J 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O40 C114 O39 125.0(11) . . ?
O40 C114 C106 119.5(9) . . ?
O39 C114 C106 115.5(11) . . ?
C124 N11 C126 122.1(19) . . ?
C124 N11 C125 123(2) . . ?
C126 N11 C125 115(2) . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O47 C124 N11 117(2) . . ?
O47 C124 C123 120.2(19) . . ?
N11 C124 C123 122.6(19) . . ?
N11 C125 H12D 109.5 . . ?
N11 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
N11 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
N11 C126 H12G 109.5 . . ?
N11 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
N11 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C120 N10 C122 114.5(17) . . ?
C120 N10 C121 126.8(15) . . ?
C122 N10 C121 118.7(14) . . ?
C120 C119 H11K 109.5 . . ?
C120 C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C120 C119 H11M 109.5 . . ?
H11K C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
O46 C120 N10 124.5(16) . . ?
O46 C120 C119 116.1(16) . . ?
N10 C120 C119 119.0(17) . . ?
N10 C121 H12J 109.5 . . ?
N10 C121 H12K 109.5 . . ?
H12J C121 H12K 109.5 . . ?
N10 C121 H12L 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N10 C122 H12M 109.5 . . ?
N10 C122 H12N 109.5 . . ?
H12M C122 H12N 109.5 . . ?
N10 C122 H12O 109.5 . . ?
H12M C122 H12O 109.5 . . ?
H12N C122 H12O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O2 C1 O1 -4.3(17) . . . . ?
Cu2 O2 C1 C2 174.0(8) . . . . ?
Cu1 O1 C1 O2 -5.9(16) . . . . ?
Cu1 O1 C1 C2 175.7(8) . . . . ?
C8 N1 C2 C1 56.4(13) . . . . ?
C7 N1 C2 C1 -115.6(11) . . . . ?
C8 N1 C2 C3 -72.8(14) . . . . ?
C7 N1 C2 C3 115.3(12) . . . . ?
O2 C1 C2 N1 37.8(14) . . . . ?
O1 C1 C2 N1 -143.8(10) . . . . ?
O2 C1 C2 C3 165.3(13) . . . . ?
O1 C1 C2 C3 -16.2(17) . . . . ?
N1 C2 C3 C4 -60.4(18) . . . . ?
C1 C2 C3 C4 174.0(13) . . . . ?
C2 C3 C4 C5 172.1(15) . . . . ?
C2 C3 C4 C6 -61.9(19) . . . . ?
C8 N1 C7 O3 -175.2(13) . . . . ?
C2 N1 C7 O3 -2.3(19) . . . . ?
C8 N1 C7 C10 5.7(12) . . . . ?
C2 N1 C7 C10 178.6(9) . . . . ?
C7 N1 C8 O4 174.2(10) . . . . ?
C2 N1 C8 O4 1.4(16) . . . . ?
C7 N1 C8 C9 -4.7(11) . . . . ?
C2 N1 C8 C9 -177.4(9) . . . . ?
O4 C8 C9 C10 -177.3(11) . . . . ?
N1 C8 C9 C10 1.5(11) . . . . ?
O4 C8 C9 C14 3(2) . . . . ?
N1 C8 C9 C14 -177.8(11) . . . . ?
C14 C9 C10 C11 -0.3(17) . . . . ?
C8 C9 C10 C11 -179.6(10) . . . . ?
C14 C9 C10 C7 -178.5(11) . . . . ?
C8 C9 C10 C7 2.2(12) . . . . ?
O3 C7 C10 C9 176.2(14) . . . . ?
N1 C7 C10 C9 -4.8(13) . . . . ?
O3 C7 C10 C11 -2(2) . . . . ?
N1 C7 C10 C11 177.1(11) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C7 C10 C11 C12 174.6(14) . . . . ?
C10 C11 C12 C13 6(2) . . . . ?
C11 C12 C13 C14 -6(3) . . . . ?
C11 C12 C13 S1 178.8(12) . . . . ?
O6 S1 C13 C12 -19.4(15) . . . . ?
O5 S1 C13 C12 -150.9(14) . . . . ?
C16 S1 C13 C12 93.7(14) . . . . ?
O6 S1 C13 C14 165.1(11) . . . . ?
O5 S1 C13 C14 33.6(14) . . . . ?
C16 S1 C13 C14 -81.8(12) . . . . ?
C10 C9 C14 C13 0.8(17) . . . . ?
C8 C9 C14 C13 179.9(11) . . . . ?
C12 C13 C14 C9 3(2) . . . . ?
S1 C13 C14 C9 177.7(9) . . . . ?
C20 C15 C16 C17 0(2) . . . . ?
C20 C15 C16 S1 173.3(10) . . . . ?
O6 S1 C16 C17 -147.0(12) . . . . ?
O5 S1 C16 C17 -15.1(13) . . . . ?
C13 S1 C16 C17 99.1(12) . . . . ?
O6 S1 C16 C15 39.5(14) . . . . ?
O5 S1 C16 C15 171.4(11) . . . . ?
C13 S1 C16 C15 -74.3(12) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
S1 C16 C17 C18 -175.1(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C22 177.6(14) . . . . ?
C18 C19 C20 C15 -2(2) . . . . ?
C22 C19 C20 C15 -179.5(12) . . . . ?
C18 C19 C20 C21 -178.9(15) . . . . ?
C22 C19 C20 C21 4.0(17) . . . . ?
C16 C15 C20 C19 2(2) . . . . ?
C16 C15 C20 C21 177.3(14) . . . . ?
C22 N2 C21 O8 179.8(14) . . . . ?
C23 N2 C21 O8 3(3) . . . . ?
C22 N2 C21 C20 1.8(18) . . . . ?
C23 N2 C21 C20 -174.9(14) . . . . ?
C19 C20 C21 O8 178.2(15) . . . . ?
C15 C20 C21 O8 3(3) . . . . ?
C19 C20 C21 N2 -3.8(18) . . . . ?
C15 C20 C21 N2 -179.5(15) . . . . ?
C21 N2 C22 O7 -172.9(18) . . . . ?
C23 N2 C22 O7 4(3) . . . . ?
C21 N2 C22 C19 0.5(17) . . . . ?
C23 N2 C22 C19 177.2(14) . . . . ?
C20 C19 C22 O7 169(2) . . . . ?
C18 C19 C22 O7 -8(3) . . . . ?
C20 C19 C22 N2 -2.9(17) . . . . ?
C18 C19 C22 N2 179.7(14) . . . . ?
C21 N2 C23 C24 -77(2) . . . . ?
C22 N2 C23 C24 107(2) . . . . ?
C21 N2 C23 C28 50(3) . . . . ?
C22 N2 C23 C28 -126.3(17) . . . . ?
N2 C23 C24 C25B -130(3) . . . . ?
C28 C23 C24 C25B 103(3) . . . . ?
N2 C23 C24 C25A -72(3) . . . . ?
C28 C23 C24 C25A 162(2) . . . . ?
C23 C24 C25A C27A 137(3) . . . . ?
C23 C24 C25A C26A -71(5) . . . . ?
C23 C24 C25B C26B -80(7) . . . . ?
C23 C24 C25B C27B 149(4) . . . . ?
Cu4 O10 C28 O9 -7(2) . . . . ?
Cu4 O10 C28 C23 177.4(13) . . . . ?
Cu3 O9 C28 O10 -3(2) . . . . ?
Cu3 O9 C28 C23 172.9(12) . . . . ?
N2 C23 C28 O10 -142.9(17) . . . . ?
C24 C23 C28 O10 -14(3) . . . . ?
N2 C23 C28 O9 40(2) . . . . ?
C24 C23 C28 O9 169.6(19) . . . . ?
Cu1 O11 C29 O12 -3.9(16) . . . . ?
Cu1 O11 C29 C30 179.3(7) . . . . ?
Cu2 O12 C29 O11 -5.5(16) . . . . ?
Cu2 O12 C29 C30 171.4(7) . . . . ?
C36 N3 C30 C31 -78.4(14) . . . . ?
C35 N3 C30 C31 108.6(12) . . . . ?
C36 N3 C30 C29 49.4(14) . . . . ?
C35 N3 C30 C29 -123.5(11) . . . . ?
O11 C29 C30 N3 -143.5(10) . . . . ?
O12 C29 C30 N3 39.3(14) . . . . ?
O11 C29 C30 C31 -17.3(15) . . . . ?
O12 C29 C30 C31 165.5(11) . . . . ?
N3 C30 C31 C32 -66.0(15) . . . . ?
C29 C30 C31 C32 169.0(11) . . . . ?
C30 C31 C32 C33 168.5(13) . . . . ?
C30 C31 C32 C34 -72.2(15) . . . . ?
C36 N3 C35 O14 -174.4(14) . . . . ?
C30 N3 C35 O14 -0.7(19) . . . . ?
C36 N3 C35 C39 4.0(14) . . . . ?
C30 N3 C35 C39 177.6(10) . . . . ?
C30 N3 C36 O13 3(2) . . . . ?
C35 N3 C36 O13 176.8(12) . . . . ?
C30 N3 C36 C38 -176.0(9) . . . . ?
C35 N3 C36 C38 -2.5(13) . . . . ?
C42 C37 C38 C39 1.5(17) . . . . ?
C42 C37 C38 C36 -179.0(11) . . . . ?
O13 C36 C38 C39 -179.3(13) . . . . ?
N3 C36 C38 C39 0.0(13) . . . . ?
O13 C36 C38 C37 1(2) . . . . ?
N3 C36 C38 C37 -179.6(11) . . . . ?
C37 C38 C39 C35 -177.8(11) . . . . ?
C36 C38 C39 C35 2.6(15) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C36 C38 C39 C40 -179.0(14) . . . . ?
O14 C35 C39 C38 174.2(16) . . . . ?
N3 C35 C39 C38 -3.9(14) . . . . ?
O14 C35 C39 C40 -4(3) . . . . ?
N3 C35 C39 C40 177.9(16) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C35 C39 C40 C41 175.6(15) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C42 S2 -179.6(14) . . . . ?
C38 C37 C42 C41 -1.9(18) . . . . ?
C38 C37 C42 S2 177.7(8) . . . . ?
O16 S2 C42 C41 -10.8(15) . . . . ?
O15 S2 C42 C41 -145.9(13) . . . . ?
C44 S2 C42 C41 99.5(13) . . . . ?
O16 S2 C42 C37 169.6(11) . . . . ?
O15 S2 C42 C37 34.5(12) . . . . ?
C44 S2 C42 C37 -80.1(11) . . . . ?
C48 C43 C44 C45 -4(2) . . . . ?
C48 C43 C44 S2 177.9(10) . . . . ?
O16 S2 C44 C45 -144.3(13) . . . . ?
O15 S2 C44 C45 -5.6(14) . . . . ?
C42 S2 C44 C45 107.4(12) . . . . ?
O16 S2 C44 C43 33.5(15) . . . . ?
O15 S2 C44 C43 172.2(11) . . . . ?
C42 S2 C44 C43 -74.8(13) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
S2 C44 C45 C46 178.6(14) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C45 C46 C47 C50 177.1(16) . . . . ?
C46 C47 C48 C43 -6(3) . . . . ?
C50 C47 C48 C43 178.0(15) . . . . ?
C46 C47 C48 C49 -176.7(16) . . . . ?
C50 C47 C48 C49 7.4(18) . . . . ?
C44 C43 C48 C47 7(2) . . . . ?
C44 C43 C48 C49 174.9(14) . . . . ?
C50 N4 C49 O17 176(2) . . . . ?
C51 N4 C49 O17 -3(3) . . . . ?
C50 N4 C49 C48 6.0(19) . . . . ?
C51 N4 C49 C48 -172.8(13) . . . . ?
C47 C48 C49 O17 -178.7(18) . . . . ?
C43 C48 C49 O17 12(3) . . . . ?
C47 C48 C49 N4 -8.4(17) . . . . ?
C43 C48 C49 N4 -178.0(14) . . . . ?
C51 N4 C50 O18 -1(4) . . . . ?
C49 N4 C50 O18 -180(2) . . . . ?
C51 N4 C50 C47 177.1(15) . . . . ?
C49 N4 C50 C47 -2(2) . . . . ?
C48 C47 C50 O18 174(2) . . . . ?
C46 C47 C50 O18 -2(3) . . . . ?
C48 C47 C50 N4 -4(2) . . . . ?
C46 C47 C50 N4 -179.8(18) . . . . ?
C50 N4 C51 C52 84(3) . . . . ?
C49 N4 C51 C52 -97(2) . . . . ?
C50 N4 C51 C55 -128(2) . . . . ?
C49 N4 C51 C55 50(3) . . . . ?
N4 C51 C52 C52A 2(4) . . . . ?
C55 C51 C52 C52A -142(3) . . . . ?
N4 C51 C52 C52B -64(3) . . . . ?
C55 C51 C52 C52B 152(2) . . . . ?
C51 C52 C52A C53A 103(7) . . . . ?
C51 C52 C52A C54A -113(5) . . . . ?
C51 C52 C52B C54B 159(2) . . . . ?
C51 C52 C52B C53B -71(3) . . . . ?
Cu4 O20 C55 O19 -8(3) . . . . ?
Cu4 O20 C55 C51 177.2(13) . . . . ?
Cu3 O19 C55 O20 -1(2) . . . . ?
Cu3 O19 C55 C51 174.7(12) . . . . ?
N4 C51 C55 O20 -145(2) . . . . ?
C52 C51 C55 O20 0(3) . . . . ?
N4 C51 C55 O19 39(3) . . . . ?
C52 C51 C55 O19 -176(2) . . . . ?
Cu1 O21 C56 O22 -5.3(18) . . . . ?
Cu1 O21 C56 C57 176.4(7) . . . . ?
Cu2 O22 C56 O21 -3.9(17) . . . . ?
Cu2 O22 C56 C57 174.5(7) . . . . ?
C63 N5 C57 C58 -74.2(14) . . . . ?
C62 N5 C57 C58 114.0(14) . . . . ?
C63 N5 C57 C56 54.4(13) . . . . ?
C62 N5 C57 C56 -117.3(12) . . . . ?
O21 C56 C57 N5 -150.2(11) . . . . ?
O22 C56 C57 N5 31.2(14) . . . . ?
O21 C56 C57 C58 -21.7(15) . . . . ?
O22 C56 C57 C58 159.7(11) . . . . ?
N5 C57 C58 C59 -62.3(18) . . . . ?
C56 C57 C58 C59 171.4(15) . . . . ?
C57 C58 C59 C61 -61(2) . . . . ?
C57 C58 C59 C60 168(2) . . . . ?
C63 N5 C62 O24 -171.9(13) . . . . ?
C57 N5 C62 O24 0(2) . . . . ?
C63 N5 C62 C65 2.8(14) . . . . ?
C57 N5 C62 C65 175.1(10) . . . . ?
C62 N5 C63 O23 179.4(12) . . . . ?
C57 N5 C63 O23 6.7(17) . . . . ?
C62 N5 C63 C64 -2.3(13) . . . . ?
C57 N5 C63 C64 -174.9(9) . . . . ?
O23 C63 C64 C69 -3(2) . . . . ?
N5 C63 C64 C69 179.0(12) . . . . ?
O23 C63 C64 C65 179.0(12) . . . . ?
N5 C63 C64 C65 0.7(12) . . . . ?
C69 C64 C65 C66 1.3(19) . . . . ?
C63 C64 C65 C66 179.8(12) . . . . ?
C69 C64 C65 C62 -177.6(11) . . . . ?
C63 C64 C65 C62 0.9(13) . . . . ?
O24 C62 C65 C64 171.6(15) . . . . ?
N5 C62 C65 C64 -2.2(14) . . . . ?
O24 C62 C65 C66 -7(3) . . . . ?
N5 C62 C65 C66 179.1(14) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C62 C65 C66 C67 -179.9(13) . . . . ?
C65 C66 C67 C68 -1(2) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C66 C67 C68 S3 -177.5(11) . . . . ?
O26 S3 C68 C67 -11.2(12) . . . . ?
O25 S3 C68 C67 -147.5(11) . . . . ?
C71 S3 C68 C67 101.3(12) . . . . ?
O26 S3 C68 C69 172.6(10) . . . . ?
O25 S3 C68 C69 36.4(12) . . . . ?
C71 S3 C68 C69 -74.9(12) . . . . ?
C65 C64 C69 C68 -4.0(17) . . . . ?
C63 C64 C69 C68 177.9(11) . . . . ?
C67 C68 C69 C64 4.2(19) . . . . ?
S3 C68 C69 C64 -179.9(9) . . . . ?
C75 C70 C71 C72 -1(2) . . . . ?
C75 C70 C71 S3 178.9(8) . . . . ?
O26 S3 C71 C72 -148.8(14) . . . . ?
O25 S3 C71 C72 -10.8(15) . . . . ?
C68 S3 C71 C72 100.9(14) . . . . ?
O26 S3 C71 C70 31.6(13) . . . . ?
O25 S3 C71 C70 169.6(10) . . . . ?
C68 S3 C71 C70 -78.8(11) . . . . ?
C70 C71 C72 C73 0(3) . . . . ?
S3 C71 C72 C73 -179.2(13) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
C72 C73 C74 C77 -179.7(15) . . . . ?
C73 C74 C75 C70 2(2) . . . . ?
C77 C74 C75 C70 180.0(10) . . . . ?
C73 C74 C75 C76 -178.0(13) . . . . ?
C77 C74 C75 C76 -0.2(13) . . . . ?
C71 C70 C75 C74 -0.5(16) . . . . ?
C71 C70 C75 C76 179.7(11) . . . . ?
C77 N6 C76 O28 179.5(10) . . . . ?
C78 N6 C76 O28 6.6(15) . . . . ?
C77 N6 C76 C75 -1.5(11) . . . . ?
C78 N6 C76 C75 -174.5(8) . . . . ?
C74 C75 C76 O28 179.9(11) . . . . ?
C70 C75 C76 O28 -0.3(19) . . . . ?
C74 C75 C76 N6 1.1(12) . . . . ?
C70 C75 C76 N6 -179.2(10) . . . . ?
C76 N6 C77 O27 -172.1(13) . . . . ?
C78 N6 C77 O27 1(2) . . . . ?
C76 N6 C77 C74 1.4(13) . . . . ?
C78 N6 C77 C74 174.3(9) . . . . ?
C75 C74 C77 O27 172.7(13) . . . . ?
C73 C74 C77 O27 -10(3) . . . . ?
C75 C74 C77 N6 -0.7(14) . . . . ?
C73 C74 C77 N6 176.9(15) . . . . ?
C77 N6 C78 C79 109.6(12) . . . . ?
C76 N6 C78 C79 -78.3(12) . . . . ?
C77 N6 C78 C83 -121.3(11) . . . . ?
C76 N6 C78 C83 50.7(11) . . . . ?
N6 C78 C79 C80 -67.0(14) . . . . ?
C83 C78 C79 C80 169.1(10) . . . . ?
C78 C79 C80 C81 -64.4(15) . . . . ?
C78 C79 C80 C82 171.0(11) . . . . ?
Cu3 O29 C83 O30 -3.1(16) . . . . ?
Cu3 O29 C83 C78 173.8(6) . . . . ?
Cu4 O30 C83 O29 -7.0(16) . . . . ?
Cu4 O30 C83 C78 176.0(6) . . . . ?
C79 C78 C83 O29 162.0(10) . . . . ?
N6 C78 C83 O29 37.0(12) . . . . ?
C79 C78 C83 O30 -20.8(14) . . . . ?
N6 C78 C83 O30 -145.8(9) . . . . ?
Cu2 O32 C84 O31 -3.0(19) . . . . ?
Cu2 O32 C84 C85 174.1(8) . . . . ?
Cu1 O31 C84 O32 -6.6(18) . . . . ?
Cu1 O31 C84 C85 176.2(8) . . . . ?
C90 N7 C85 C86 115.8(15) . . . . ?
C91 N7 C85 C86 -71.1(14) . . . . ?
C90 N7 C85 C84 -116.4(14) . . . . ?
C91 N7 C85 C84 56.7(14) . . . . ?
O32 C84 C85 N7 33.0(16) . . . . ?
O31 C84 C85 N7 -149.5(12) . . . . ?
O32 C84 C85 C86 157.2(13) . . . . ?
O31 C84 C85 C86 -25.4(17) . . . . ?
N7 C85 C86 C87 -63.1(16) . . . . ?
C84 C85 C86 C87 173.6(13) . . . . ?
C85 C86 C87 C88 178.1(14) . . . . ?
C85 C86 C87 C89 -58.5(19) . . . . ?
C91 N7 C90 O34 -171.5(13) . . . . ?
C85 N7 C90 O34 2(2) . . . . ?
C91 N7 C90 C93 -0.2(15) . . . . ?
C85 N7 C90 C93 173.5(12) . . . . ?
C90 N7 C91 O33 175.1(12) . . . . ?
C85 N7 C91 O33 0.8(18) . . . . ?
C90 N7 C91 C92 0.3(12) . . . . ?
C85 N7 C91 C92 -174.1(10) . . . . ?
O33 C91 C92 C93 -175.2(12) . . . . ?
N7 C91 C92 C93 -0.3(13) . . . . ?
O33 C91 C92 C97 8(2) . . . . ?
N7 C91 C92 C97 -176.8(13) . . . . ?
C97 C92 C93 C94 -2(2) . . . . ?
C91 C92 C93 C94 -178.6(13) . . . . ?
C97 C92 C93 C90 177.0(12) . . . . ?
C91 C92 C93 C90 0.2(14) . . . . ?
O34 C90 C93 C92 169.8(16) . . . . ?
N7 C90 C93 C92 0.0(16) . . . . ?
O34 C90 C93 C94 -12(3) . . . . ?
N7 C90 C93 C94 178.5(15) . . . . ?
C92 C93 C94 C95 3(2) . . . . ?
C90 C93 C94 C95 -175.7(16) . . . . ?
C93 C94 C95 C96 -3(3) . . . . ?
C94 C95 C96 C97 2(3) . . . . ?
C94 C95 C96 S4 -178.6(15) . . . . ?
O36 S4 C96 C95 -10.1(17) . . . . ?
O35 S4 C96 C95 -142.2(15) . . . . ?
C99 S4 C96 C95 101.7(16) . . . . ?
O36 S4 C96 C97 169.4(13) . . . . ?
O35 S4 C96 C97 37.3(17) . . . . ?
C99 S4 C96 C97 -78.8(16) . . . . ?
C95 C96 C97 C92 -1(2) . . . . ?
S4 C96 C97 C92 179.8(11) . . . . ?
C93 C92 C97 C96 1(2) . . . . ?
C91 C92 C97 C96 176.8(13) . . . . ?
C103 C98 C99 C100 -3(2) . . . . ?
C103 C98 C99 S4 178.3(10) . . . . ?
O36 S4 C99 C98 31.1(16) . . . . ?
O35 S4 C99 C98 160.8(12) . . . . ?
C96 S4 C99 C98 -84.2(14) . . . . ?
O36 S4 C99 C100 -147.8(15) . . . . ?
O35 S4 C99 C100 -18.1(15) . . . . ?
C96 S4 C99 C100 96.9(15) . . . . ?
C98 C99 C100 C101 0(3) . . . . ?
S4 C99 C100 C101 178.7(16) . . . . ?
C99 C100 C101 C102 5(3) . . . . ?
C100 C101 C102 C103 -7(2) . . . . ?
C100 C101 C102 C105 175.5(16) . . . . ?
C99 C98 C103 C102 1.1(19) . . . . ?
C99 C98 C103 C104 -179.0(12) . . . . ?
C101 C102 C103 C98 4(2) . . . . ?
C105 C102 C103 C98 -177.9(12) . . . . ?
C101 C102 C103 C104 -176.2(14) . . . . ?
C105 C102 C103 C104 2.2(13) . . . . ?
C105 N8 C104 O37 174.9(11) . . . . ?
C106 N8 C104 O37 2.1(16) . . . . ?
C105 N8 C104 C103 -3.9(12) . . . . ?
C106 N8 C104 C103 -176.7(9) . . . . ?
C98 C103 C104 O37 2.0(19) . . . . ?
C102 C103 C104 O37 -178.1(10) . . . . ?
C98 C103 C104 N8 -179.2(12) . . . . ?
C102 C103 C104 N8 0.7(12) . . . . ?
C104 N8 C105 O38 -173.8(13) . . . . ?
C106 N8 C105 O38 -1(2) . . . . ?
C104 N8 C105 C102 5.4(14) . . . . ?
C106 N8 C105 C102 177.7(10) . . . . ?
C101 C102 C105 O38 -7(3) . . . . ?
C103 C102 C105 O38 174.7(13) . . . . ?
C101 C102 C105 N8 173.7(16) . . . . ?
C103 C102 C105 N8 -4.5(14) . . . . ?
C105 N8 C106 C107 114.2(13) . . . . ?
C104 N8 C106 C107 -73.8(12) . . . . ?
C105 N8 C106 C114 -117.3(11) . . . . ?
C104 N8 C106 C114 54.7(12) . . . . ?
N8 C106 C107 C111 -81.7(18) . . . . ?
C114 C106 C107 C111 152.1(16) . . . . ?
C106 C107 C111 C110 122(5) . . . . ?
C106 C107 C111 C113 174(2) . . . . ?
C106 C107 C111 C112 -65(2) . . . . ?
Cu4 O40 C114 O39 -11.0(15) . . . . ?
Cu4 O40 C114 C106 172.0(7) . . . . ?
Cu3 O39 C114 O40 1.0(15) . . . . ?
Cu3 O39 C114 C106 178.1(7) . . . . ?
N8 C106 C114 O40 -147.0(10) . . . . ?
C107 C106 C114 O40 -19.4(16) . . . . ?
N8 C106 C114 O39 35.7(13) . . . . ?
C107 C106 C114 O39 163.3(11) . . . . ?
C126 N11 C124 O47 7(3) . . . . ?
C125 N11 C124 O47 -179.2(18) . . . . ?
C126 N11 C124 C123 -176(2) . . . . ?
C125 N11 C124 C123 -2(3) . . . . ?
C122 N10 C120 O46 6(2) . . . . ?
C121 N10 C120 O46 -173.8(15) . . . . ?
C122 N10 C120 C119 179.1(13) . . . . ?
C121 N10 C120 C119 0(2) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.083





####################################################################### 
# 
# 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_d-leu_sq
_database_code_depnum_ccdc_archive 'CCDC 1422158'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_audit_creation_date             2015-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C115.5 H118 Cu4 N8.5 O43.5 S4, 4(C4 H9 N1 O1)'
_chemical_formula_sum            'C131.50 H156 Cu4 N12.50 O47.50 S4'
_chemical_formula_weight         3054.08
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3290 1.2590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.702(3)
_cell_length_b                   15.7140(12)
_cell_length_c                   18.656(3)
_cell_angle_alpha                113.6200(19)
_cell_angle_beta                 107.650(4)
_cell_angle_gamma                90.700(7)
_cell_volume                     3971.6(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    132655
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.966
_cell_measurement_theta_min      2.133
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            132655
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.966
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                31648
_reflns_number_total             36094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 13597 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         36094
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      2.495
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1346P)²+1.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C132-C131 = C110-C109 = C113-C112
 1.5 with sigma of 0.02
 C40-C39 = C39-C38
 1.39 with sigma of 0.02
 H13M-H13P = H12Q-H12T = H12T-H12P
 2.2 with sigma of 0.02
 N9-H9
 0.91 with sigma of 0.02
 O43-H43B = O43-H43A
 0.86 with sigma of 0.001
 N9-C121 = N9-C120
 1.44 with sigma of 0.02
 H44-C117
 1.9 with sigma of 0.02
 H41-C116
 1.9 with sigma of 0.02
 H41-O41
 0.86 with sigma of 0.02
 N11-C130 = N11-C129 = N13_$1-C138_$1 = N13_$1-C137_$1
 1.45 with sigma of 0.02
 C108-C110
 2.5 with sigma of 0.04
3. Rigid bond restraints
 C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O47, N12, C131, C132, C133, C134
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C109, C110, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C112, C113, C114
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S2, O15, O16, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67, C68, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, C120, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C118, O42, C119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O45, N10, C123, C124, C125, C126
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O41, C116
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O48, N13, C135, C136, C137, C138
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C125) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H10A)=Sof(H10B)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H10C)=Sof(H10D)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H11G)=Sof(H11H)=
 Sof(H11I)=Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(1)
 Sof(O48)=Sof(N13)=Sof(C135)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C136)=Sof(C137)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C138)=Sof(H13G)=Sof(H13H)=Sof(H13I)=1-FVAR(2)
 Sof(O49)=Sof(N14)=Sof(C139)=Sof(H13V)=Sof(H13W)=Sof(H13X)=Sof(C140)=Sof(C141)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C142)=Sof(H14D)=Sof(H14E)=Sof(H14F)=FVAR(2)
 Fixed Sof: O43(0.5) H43A(0.5) H43B(0.5) N9(0.5) H9(0.5) C118(0.25) H11S(0.25)
 H11T(0.25) H11U(0.25) C119(0.25) H11V(0.25) H11W(0.25) H11X(0.25) C120(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C121(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
6.a Rotating group:
 O43(H43A,H43B)
6.b Ternary CH refined with riding coordinates:
 N9(H9), C2(H2), C4(H4), C23(H23), C25(H25), C30(H30), C32(H32), C51(H51),
 C53(H53), C58(H58), C60(H60), C79(H79), C81(H81), C86(H86), C88(H88),
 C107(H107), C109(H109), C112(H112)
6.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C24(H24A,H24B), C31(H31A,H31B), C52(H52A,H52B), C59(H59A,H59B),
 C80(H80A,H80B), C87(H87A,H87B), C108(H10A,H10B), C108(H10C,H10D)
6.d Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C61(H61A,H61B,
 H61C), C110(H11A,H11B,H11C), C113(H11G,H11H,H11I), C116(H11M,H11N,H11O),
 C118(H11S,H11T,H11U), C119(H11V,H11W,H11X), C120(H12A,H12B,H12C), C121(H12D,
 H12E,H12F), C135(H13A,H13B,H13C), C137(H13D,H13E,H13F), C138(H13G,H13H,H13I),
 C133(H13M,H13N,H13O), C134(H13P,H13Q,H13R), C125(H12J,H12K,H12L), C126(H12M,
 H12N,H12O), C130(H13S,H13T,H13U), C142(H14D,H14E,H14F)
6.e Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C15(H15), C17(H17), C18(H18), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C67(H67), C68(H68), C70(H70),
  C71(H71), C73(H73), C74(H74), C95(H95), C96(H96), C98(H98), C99(H99),
 C101(H101), C102(H102)
6.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C111(H11D,H11E,H11F),
 C114(H11J,H11K,H11L), C117(H11P,H11Q,H11R), C131(H13J,H13K,H13L), C123(H12G,
 H12H,H12I), C127(H12P,H12Q,H12R), C129(H12S,H12T,H12U), C139(H13V,H13W,H13X),
 C141(H14A,H14B,H14C)
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.056 0.261 0.212 144 31 ' '
2 0.101 0.129 0.596 70 8 ' '
3 0.012 0.786 0.625 7 1 ' '
4 0.144 0.784 0.552 44 4 ' '
5 0.422 0.878 0.952 16 0 ' '
6 0.561 0.040 0.066 9 0 ' '
7 0.837 0.155 0.671 14 0 ' '
8 0.848 0.715 0.519 40 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Voids 1, 5 and 6 are exterior to the cage. The remaining voids are within the cage.
Appears likely to be 1 DMA molecule per cell (on average).
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77363(4) 0.83634(4) 0.20449(4) 0.04893(17) Uani 1 1 d . . . . .
Cu2 Cu 0.86229(4) 0.88280(4) 0.36328(3) 0.04344(15) Uani 1 1 d . . . . .
Cu3 Cu 1.10820(4) 1.00649(4) 0.80135(4) 0.04682(17) Uani 1 1 d . . . . .
Cu4 Cu 1.19897(5) 1.04738(4) 0.95888(4) 0.05236(19) Uani 1 1 d . . . . .
S1 S 0.70745(17) 0.50092(15) 0.54364(16) 0.0864(7) Uani 1 1 d . . . . .
S2 S 0.6189(3) 1.2507(4) 0.7045(2) 0.1380(16) Uani 1 1 d . U . . .
S3 S 1.2376(4) 1.38750(19) 0.60804(18) 0.1503(19) Uani 1 1 d . . . . .
S4 S 1.35695(13) 0.64303(17) 0.43880(11) 0.0777(6) Uani 1 1 d . . . . .
O1 O 1.2173(3) 0.9153(3) 0.9178(3) 0.0540(10) Uani 1 1 d . . . . .
O2 O 1.1242(3) 0.8774(3) 0.7881(3) 0.0581(11) Uani 1 1 d . . . . .
O3 O 1.0123(4) 0.7424(4) 0.8299(3) 0.0786(15) Uani 1 1 d . . . . .
O4 O 1.1635(4) 0.6398(5) 0.6449(4) 0.0862(17) Uani 1 1 d . . . . .
O5 O 0.6859(5) 0.5013(5) 0.6124(5) 0.102(2) Uani 1 1 d . . . . .
O6 O 0.6848(5) 0.4174(4) 0.4685(5) 0.104(2) Uani 1 1 d . . . . .
O7 O 0.5690(5) 0.8946(5) 0.4951(5) 0.0885(17) Uani 1 1 d . . . . .
O8 O 0.6408(5) 0.6517(4) 0.2984(4) 0.0861(16) Uani 1 1 d . . . . .
O9 O 0.7452(3) 0.8579(3) 0.3730(3) 0.0538(10) Uani 1 1 d . . . . .
O10 O 0.6677(3) 0.8356(3) 0.2427(3) 0.0587(11) Uani 1 1 d . . . . .
O11 O 1.0788(4) 1.0107(4) 0.9597(4) 0.0712(14) Uani 1 1 d . . . . .
O12 O 1.0017(4) 0.9945(4) 0.8305(4) 0.0724(15) Uani 1 1 d . . . . .
O13 O 0.7483(7) 0.8703(9) 0.7750(11) 0.173(6) Uani 1 1 d . . . . .
O14 O 0.9203(5) 1.1671(5) 0.9251(4) 0.0882(18) Uani 1 1 d . . . . .
O15 O 0.6467(10) 1.3368(10) 0.7800(6) 0.183(5) Uani 1 1 d . U . . .
O16 O 0.5336(8) 1.2214(16) 0.6549(9) 0.224(7) Uani 1 1 d . U . . .
O17 O 0.8878(4) 1.2917(4) 0.4854(4) 0.0740(13) Uani 1 1 d . . . . .
O18 O 0.6450(3) 1.0626(4) 0.3767(4) 0.0704(12) Uani 1 1 d . . . . .
O19 O 0.8355(3) 1.0095(3) 0.3741(3) 0.0503(9) Uani 1 1 d . . . . .
O20 O 0.7740(3) 0.9700(3) 0.2366(3) 0.0559(10) Uani 1 1 d . . . . .
O21 O 1.1708(4) 1.1738(3) 0.9800(4) 0.0670(13) Uani 1 1 d . . . . .
O22 O 1.1095(4) 1.1440(3) 0.8457(3) 0.0624(12) Uani 1 1 d . . . . .
O23 O 1.2697(4) 1.2926(5) 0.8846(4) 0.0797(15) Uani 1 1 d . . . . .
O24 O 0.9808(5) 1.3608(6) 0.8427(9) 0.134(4) Uani 1 1 d . . . . .
O25 O 1.3328(12) 1.4224(7) 0.6586(5) 0.209(8) Uani 1 1 d . . . . .
O26 O 1.1820(14) 1.4326(5) 0.5601(5) 0.209(8) Uani 1 1 d . . . . .
O27 O 1.2365(4) 0.9193(5) 0.3715(4) 0.0889(18) Uani 1 1 d . . . . .
O28 O 1.0064(4) 1.0798(4) 0.3108(3) 0.0702(12) Uani 1 1 d . . . . .
O29 O 0.9689(3) 0.9035(3) 0.3363(2) 0.0487(9) Uani 1 1 d . . . . .
O30 O 0.8964(3) 0.8482(3) 0.1985(3) 0.0526(9) Uani 1 1 d . . . . .
O31 O 1.3011(3) 1.0777(3) 0.9277(3) 0.0515(9) Uani 1 1 d . . . . .
O32 O 1.2265(3) 1.0227(3) 0.7908(3) 0.0518(10) Uani 1 1 d . . . . .
O33 O 1.3610(4) 0.8710(3) 0.7754(3) 0.0643(11) Uani 1 1 d . . . . .
O34 O 1.3870(6) 1.1097(5) 0.6998(4) 0.0918(19) Uani 1 1 d . . . . .
O35 O 1.4042(5) 0.5915(6) 0.4803(4) 0.108(3) Uani 1 1 d . . . . .
O36 O 1.3796(4) 0.6489(6) 0.3725(3) 0.101(2) Uani 1 1 d . . . . .
O37 O 0.9049(4) 0.5027(5) 0.3443(5) 0.0898(18) Uani 1 1 d . . . . .
O38 O 1.0105(3) 0.6680(3) 0.2278(3) 0.0590(10) Uani 1 1 d . . . . .
O39 O 0.8719(3) 0.7467(3) 0.3212(3) 0.0507(9) Uani 1 1 d . . . . .
O40 O 0.7821(3) 0.7064(3) 0.1899(3) 0.0595(11) Uani 1 1 d . . . . .
O41 O 1.2836(6) 1.0827(5) 1.0833(4) 0.098(2) Uani 1 1 d D U . . .
H41 H 1.303(4) 1.141(3) 1.119(8) 0.147 Uiso 1 1 d DR . . . .
O42 O 1.0339(6) 0.9756(7) 0.6776(5) 0.123(3) Uani 1 1 d . U . . .
O43 O 0.9423(9) 0.9023(7) 0.4862(6) 0.055(3) Uani 0.5 1 d D . P A 2
H43A H 0.9891 0.9688 0.5382 0.082 Uiso 0.5 1 d DGR . P A 2
H43B H 0.9372 0.8578 0.5225 0.082 Uiso 0.5 1 d DGR . P A 2
O44 O 0.6881(4) 0.7973(5) 0.0786(4) 0.0809(17) Uani 1 1 d . . . . .
H44 H 0.654(9) 0.737(5) 0.042(9) 0.121 Uiso 1 1 d DR . . . .
N1 N 1.1092(4) 0.6953(3) 0.7555(3) 0.0565(11) Uani 1 1 d . . . . .
N2 N 0.5976(4) 0.7844(5) 0.3837(4) 0.0651(13) Uani 1 1 d . . . . .
N3 N 0.8472(5) 1.0135(7) 0.8645(6) 0.089(2) Uani 1 1 d . U . . .
N4 N 0.7682(3) 1.1699(3) 0.4107(3) 0.0494(10) Uani 1 1 d . . . . .
N5 N 1.1277(4) 1.3262(4) 0.8817(4) 0.0701(15) Uani 1 1 d . . . . .
N6 N 1.1120(3) 0.9799(3) 0.3216(3) 0.0502(10) Uani 1 1 d . . . . .
N7 N 1.3825(3) 1.0072(4) 0.7592(3) 0.0516(10) Uani 1 1 d . . . . .
N8 N 0.9347(4) 0.5816(3) 0.2705(4) 0.0573(12) Uani 1 1 d . . . . .
N9 N 0.9282(10) 0.9379(10) 0.4932(8) 0.059(3) Uani 0.5 1 d D U P A 1
H9 H 0.9511 1.0045 0.5081 0.070 Uiso 0.5 1 calc DR . P A 1
C1 C 1.1759(4) 0.8593(4) 0.8447(4) 0.0519(13) Uani 1 1 d . . . . .
C2 C 1.1917(5) 0.7560(4) 0.8192(5) 0.0590(15) Uani 1 1 d . . . . .
H2 H 1.2398 0.7474 0.7930 0.071 Uiso 1 1 calc R . . . .
C3 C 1.2245(5) 0.7293(5) 0.8914(5) 0.0691(18) Uani 1 1 d . . . . .
H3A H 1.1765 0.7344 0.9167 0.083 Uiso 1 1 calc R . . . .
H3B H 1.2781 0.7751 0.9341 0.083 Uiso 1 1 calc R . . . .
C4 C 1.2496(6) 0.6297(5) 0.8682(6) 0.085(3) Uani 1 1 d . . . . .
H4 H 1.1969 0.5848 0.8214 0.102 Uiso 1 1 calc R . . . .
C5 C 1.3316(8) 0.6228(9) 0.8368(9) 0.120(4) Uani 1 1 d . . . . .
H5A H 1.3140 0.6310 0.7852 0.179 Uiso 1 1 calc GR . . . .
H5B H 1.3505 0.5610 0.8265 0.179 Uiso 1 1 calc GR . . . .
H5C H 1.3818 0.6719 0.8790 0.179 Uiso 1 1 calc GR . . . .
C6 C 1.2680(11) 0.6020(7) 0.9375(8) 0.133(6) Uani 1 1 d . . . . .
H6A H 1.2786 0.5365 0.9186 0.199 Uiso 1 1 calc GR . . . .
H6B H 1.2160 0.6084 0.9569 0.199 Uiso 1 1 calc GR . . . .
H6C H 1.3217 0.6427 0.9832 0.199 Uiso 1 1 calc GR . . . .
C7 C 1.1023(5) 0.6440(5) 0.6726(4) 0.0628(15) Uani 1 1 d . . . . .
C8 C 1.0256(5) 0.6959(5) 0.7665(4) 0.0619(14) Uani 1 1 d . . . . .
C9 C 0.9613(5) 0.6311(4) 0.6844(4) 0.0618(15) Uani 1 1 d . . . . .
C10 C 0.8693(5) 0.6019(5) 0.6613(5) 0.0708(18) Uani 1 1 d . . . . .
H10 H 0.8375 0.6242 0.6996 0.085 Uiso 1 1 calc R . . . .
C11 C 0.8259(6) 0.5377(5) 0.5783(5) 0.074(2) Uani 1 1 d . . . . .
C12 C 0.8718(7) 0.5087(6) 0.5220(5) 0.084(2) Uani 1 1 d . . . . .
H12 H 0.8394 0.4681 0.4656 0.100 Uiso 1 1 calc R . . . .
C13 C 0.9635(6) 0.5371(6) 0.5458(5) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.9958 0.5152 0.5079 0.098 Uiso 1 1 calc R . . . .
C14 C 1.0061(5) 0.5999(5) 0.6286(4) 0.0659(16) Uani 1 1 d . . . . .
C15 C 0.6631(5) 0.5955(5) 0.4460(5) 0.0725(18) Uani 1 1 d . . . . .
H15 H 0.6804 0.5465 0.4055 0.087 Uiso 1 1 calc R . . . .
C16 C 0.6655(5) 0.5923(5) 0.5199(5) 0.074(2) Uani 1 1 d . . . . .
C17 C 0.6412(6) 0.6631(7) 0.5782(6) 0.083(2) Uani 1 1 d . . . . .
H17 H 0.6442 0.6598 0.6286 0.099 Uiso 1 1 calc R . . . .
C18 C 0.6116(7) 0.7418(8) 0.5640(7) 0.087(2) Uani 1 1 d . . . . .
H18 H 0.5931 0.7908 0.6036 0.105 Uiso 1 1 calc R . . . .
C19 C 0.6108(4) 0.7446(6) 0.4920(5) 0.0679(17) Uani 1 1 d . . . . .
C20 C 0.6348(5) 0.6722(5) 0.4342(5) 0.0674(17) Uani 1 1 d . . . . .
C21 C 0.6258(5) 0.6970(5) 0.3624(5) 0.0664(16) Uani 1 1 d . . . . .
C22 C 0.5890(5) 0.8204(6) 0.4623(5) 0.0687(18) Uani 1 1 d . . . . .
C23 C 0.5871(5) 0.8376(6) 0.3336(6) 0.0690(18) Uani 1 1 d . . . . .
H23 H 0.5809 0.9031 0.3688 0.083 Uiso 1 1 calc R . . . .
C24 C 0.5019(5) 0.7976(9) 0.2582(7) 0.088(3) Uani 1 1 d . . . . .
H24A H 0.5147 0.7455 0.2129 0.106 Uiso 1 1 calc R . . . .
H24B H 0.4548 0.7716 0.2723 0.106 Uiso 1 1 calc R . . . .
C25 C 0.4668(10) 0.8694(11) 0.2286(9) 0.123(4) Uani 1 1 d . U . . .
H25 H 0.5188 0.9075 0.2293 0.147 Uiso 1 1 calc R . . . .
C26 C 0.4174(10) 0.9361(14) 0.2826(17) 0.191(9) Uani 1 1 d . U . . .
H26A H 0.4467 0.9471 0.3407 0.287 Uiso 1 1 calc GR . . . .
H26B H 0.3541 0.9077 0.2636 0.287 Uiso 1 1 calc GR . . . .
H26C H 0.4199 0.9960 0.2781 0.287 Uiso 1 1 calc GR . . . .
C27 C 0.4006(17) 0.820(2) 0.1385(15) 0.217(11) Uani 1 1 d . U . . .
H27A H 0.3774 0.8670 0.1189 0.325 Uiso 1 1 calc R . . . .
H27B H 0.4322 0.7799 0.1026 0.325 Uiso 1 1 calc R . . . .
H27C H 0.3500 0.7809 0.1368 0.325 Uiso 1 1 calc R . . . .
C28 C 0.6748(5) 0.8429(4) 0.3148(5) 0.0556(14) Uani 1 1 d . . . . .
C29 C 1.0065(6) 0.9965(6) 0.8991(8) 0.078(2) Uani 1 1 d . . . . .
C30 C 0.9152(7) 0.9700(9) 0.9057(9) 0.099(4) Uani 1 1 d . . . . .
H30 H 0.8976 0.9002 0.8758 0.118 Uiso 1 1 calc R . . B .
C31 C 0.9180(9) 1.0012(14) 0.9959(10) 0.141(7) Uani 1 1 d . . . C 1
H31A H 0.9252 1.0706 1.0237 0.169 Uiso 1 1 calc R . . C 1
H31B H 0.9707 0.9806 1.0265 0.169 Uiso 1 1 calc R . . C 1
C32 C 0.8304(8) 0.9584(12) 0.9980(10) 0.122(4) Uani 1 1 d . U . C 1
H32 H 0.7777 0.9714 0.9597 0.146 Uiso 1 1 calc R . . C 1
C33 C 0.8312(10) 1.0118(17) 1.0846(11) 0.159(6) Uani 1 1 d . U . . .
H33A H 0.7769 0.9882 1.0906 0.238 Uiso 1 1 calc R . . C .
H33B H 0.8851 1.0038 1.1234 0.238 Uiso 1 1 calc R . . C .
H33C H 0.8321 1.0787 1.0969 0.238 Uiso 1 1 calc R . . C .
C34 C 0.8243(10) 0.8472(14) 0.9673(14) 0.149(5) Uani 1 1 d . U . . .
H34A H 0.8242 0.8182 0.9100 0.223 Uiso 1 1 calc R . . C .
H34B H 0.8765 0.8331 1.0033 0.223 Uiso 1 1 calc R . . C .
H34C H 0.7685 0.8220 0.9699 0.223 Uiso 1 1 calc R . . C .
C35 C 0.7663(8) 0.9536(11) 0.7985(11) 0.116(4) Uani 1 1 d . U . . .
C36 C 0.8585(6) 1.1045(8) 0.8765(6) 0.079(2) Uani 1 1 d . U . . .
C37 C 0.7709(6) 1.1061(7) 0.8120(6) 0.079(2) Uani 1 1 d . U . . .
C38 C 0.7225(7) 1.0157(9) 0.7719(8) 0.101(3) Uani 1 1 d D U . . .
C39 C 0.6379(7) 1.0011(11) 0.7103(8) 0.120(4) Uani 1 1 d D U . . .
H39 H 0.6008 0.9413 0.6813 0.144 Uiso 1 1 calc R . . . .
C40 C 0.6109(10) 1.0767(14) 0.6937(9) 0.129(4) Uani 1 1 d D U . . .
H40 H 0.5543 1.0671 0.6520 0.154 Uiso 1 1 calc R . . . .
C41 C 0.6598(6) 1.1619(11) 0.7330(5) 0.098(3) Uani 1 1 d . U . . .
C42 C 0.7445(7) 1.1798(8) 0.7948(5) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.7811 1.2399 0.8229 0.101 Uiso 1 1 calc R . . . .
C43 C 0.6547(6) 1.1824(8) 0.5589(5) 0.082(2) Uani 1 1 d . . . . .
H43 H 0.6064 1.1322 0.5369 0.098 Uiso 1 1 calc R . . . .
C44 C 0.6797(9) 1.2550(10) 0.6408(6) 0.095(3) Uani 1 1 d . U . . .
C45 C 0.7498(10) 1.3228(10) 0.6723(6) 0.104(4) Uani 1 1 d . . . . .
H45 H 0.7647 1.3665 0.7287 0.124 Uiso 1 1 calc R . . . .
C46 C 0.8030(8) 1.3338(7) 0.6277(5) 0.090(3) Uani 1 1 d . . . . .
H46 H 0.8512 1.3841 0.6500 0.108 Uiso 1 1 calc R . . . .
C47 C 0.7777(6) 1.2624(5) 0.5461(4) 0.0665(16) Uani 1 1 d . . . . .
C48 C 0.7080(5) 1.1917(5) 0.5137(4) 0.0611(14) Uani 1 1 d . . . . .
C49 C 0.6997(4) 1.1305(5) 0.4256(4) 0.0569(13) Uani 1 1 d . . . . .
C50 C 0.8213(5) 1.2470(4) 0.4802(4) 0.0564(13) Uani 1 1 d . . . . .
C51 C 0.7853(5) 1.1289(4) 0.3317(4) 0.0522(13) Uani 1 1 d . . . . .
H51 H 0.8424 1.1646 0.3384 0.063 Uiso 1 1 calc R . . . .
C52 C 0.7081(5) 1.1391(5) 0.2632(4) 0.0596(14) Uani 1 1 d . . . . .
H52A H 0.7232 1.1144 0.2114 0.071 Uiso 1 1 calc R . . . .
H52B H 0.6525 1.0992 0.2529 0.071 Uiso 1 1 calc R . . . .
C53 C 0.6878(6) 1.2386(5) 0.2813(5) 0.0718(18) Uani 1 1 d . . . . .
H53 H 0.6763 1.2654 0.3354 0.086 Uiso 1 1 calc R . . . .
C54 C 0.7679(9) 1.2997(9) 0.2880(9) 0.118(4) Uani 1 1 d . . . . .
H54A H 0.8200 1.3052 0.3356 0.177 Uiso 1 1 calc GR . . . .
H54B H 0.7525 1.3623 0.2957 0.177 Uiso 1 1 calc GR . . . .
H54C H 0.7831 1.2710 0.2370 0.177 Uiso 1 1 calc GR . . . .
C55 C 0.6042(10) 1.2385(8) 0.2132(7) 0.113(4) Uani 1 1 d . . . . .
H55A H 0.6177 1.2208 0.1616 0.170 Uiso 1 1 calc GR . . . .
H55B H 0.5868 1.3014 0.2300 0.170 Uiso 1 1 calc GR . . . .
H55C H 0.5544 1.1931 0.2043 0.170 Uiso 1 1 calc GR . . . .
C56 C 0.7993(4) 1.0271(4) 0.3120(4) 0.0498(12) Uani 1 1 d . . . . .
C57 C 1.1341(6) 1.1960(5) 0.9203(5) 0.0654(19) Uani 1 1 d . . . . .
C58 C 1.1201(6) 1.2988(5) 0.9454(6) 0.072(2) Uani 1 1 d . . . . .
H58 H 1.0563 1.3014 0.9447 0.087 Uiso 1 1 calc R . . . .
C59 C 1.1806(8) 1.3677(6) 1.0322(6) 0.087(3) Uani 1 1 d . . . . .
H59A H 1.1789 1.3413 1.0719 0.105 Uiso 1 1 calc R . . . .
H59B H 1.2436 1.3726 1.0325 0.105 Uiso 1 1 calc R . . . .
C60 C 1.1558(11) 1.4656(7) 1.0629(8) 0.115(4) Uani 1 1 d . . . . .
H60 H 1.1529 1.4885 1.0195 0.138 Uiso 1 1 calc R . . . .
C61 C 1.2371(16) 1.5306(9) 1.1431(10) 0.188(11) Uani 1 1 d . . . . .
H61A H 1.2936 1.5244 1.1305 0.283 Uiso 1 1 calc R . . . .
H61B H 1.2269 1.5961 1.1605 0.283 Uiso 1 1 calc R . . . .
H61C H 1.2413 1.5115 1.1879 0.283 Uiso 1 1 calc R . . . .
C62 C 1.0655(13) 1.4680(10) 1.0731(12) 0.152(6) Uani 1 1 d . . . . .
H62A H 1.0487 1.4124 1.0802 0.227 Uiso 1 1 calc GR . . . .
H62B H 1.0205 1.4686 1.0237 0.227 Uiso 1 1 calc GR . . . .
H62C H 1.0676 1.5248 1.1222 0.227 Uiso 1 1 calc GR . . . .
C63 C 1.0551(6) 1.3519(6) 0.8329(9) 0.095(3) Uani 1 1 d . . . . .
C64 C 1.2001(5) 1.3188(5) 0.8550(5) 0.0655(16) Uani 1 1 d . . . . .
C65 C 1.1768(5) 1.3448(5) 0.7844(5) 0.0701(18) Uani 1 1 d . . . . .
C66 C 1.0898(7) 1.3672(6) 0.7728(8) 0.098(3) Uani 1 1 d . U . . .
C67 C 1.0539(12) 1.3980(10) 0.7101(14) 0.156(6) Uani 1 1 d . U . . .
H67 H 0.9956 1.4164 0.7023 0.187 Uiso 1 1 calc R . . . .
C68 C 1.1004(14) 1.4023(8) 0.6602(9) 0.141(6) Uani 1 1 d . U . . .
H68 H 1.0760 1.4216 0.6169 0.169 Uiso 1 1 calc R . . . .
C69 C 1.1777(11) 1.3788(6) 0.6756(6) 0.116(4) Uani 1 1 d . U . . .
C70 C 1.2286(7) 1.3496(5) 0.7366(5) 0.079(2) Uani 1 1 d . . . . .
H70 H 1.2885 1.3356 0.7437 0.095 Uiso 1 1 calc R . . . .
C71 C 1.1534(9) 1.2248(6) 0.4724(5) 0.092(3) Uani 1 1 d . . . . .
H71 H 1.1040 1.2567 0.4596 0.110 Uiso 1 1 calc R . . . .
C72 C 1.2288(12) 1.2693(7) 0.5403(6) 0.112(4) Uani 1 1 d . . . . .
C73 C 1.3022(11) 1.2239(10) 0.5581(7) 0.124(5) Uani 1 1 d . . . . .
H73 H 1.3545 1.2577 0.6049 0.148 Uiso 1 1 calc R . . . .
C74 C 1.3002(7) 1.1291(8) 0.5084(7) 0.098(3) Uani 1 1 d . . . . .
H74 H 1.3494 1.0968 0.5207 0.118 Uiso 1 1 calc R . . . .
C75 C 1.2220(6) 1.0845(6) 0.4395(5) 0.0747(19) Uani 1 1 d . . . . .
C76 C 1.1518(6) 1.1307(5) 0.4226(4) 0.0651(16) Uani 1 1 d . . . . .
C77 C 1.0785(5) 1.0654(4) 0.3461(4) 0.0582(13) Uani 1 1 d . . . . .
C78 C 1.1955(5) 0.9842(6) 0.3765(4) 0.0633(15) Uani 1 1 d . . . . .
C79 C 1.0576(4) 0.8945(4) 0.2529(4) 0.0488(11) Uani 1 1 d . . . . .
H79 H 1.0885 0.8410 0.2584 0.059 Uiso 1 1 calc R . . . .
C80 C 1.0523(4) 0.8904(5) 0.1690(4) 0.0553(13) Uani 1 1 d . . . . .
H80A H 1.0397 0.9517 0.1682 0.066 Uiso 1 1 calc R . . . .
H80B H 1.0011 0.8420 0.1253 0.066 Uiso 1 1 calc R . . . .
C81 C 1.1394(5) 0.8678(6) 0.1480(5) 0.0684(17) Uani 1 1 d . . . . .
H81 H 1.1914 0.9125 0.1960 0.082 Uiso 1 1 calc R . . . .
C82 C 1.1555(11) 0.7685(9) 0.1363(9) 0.115(4) Uani 1 1 d . . . . .
H82A H 1.1730 0.7654 0.1902 0.172 Uiso 1 1 calc GR . . . .
H82B H 1.2040 0.7519 0.1126 0.172 Uiso 1 1 calc GR . . . .
H82C H 1.0999 0.7244 0.0986 0.172 Uiso 1 1 calc GR . . . .
C83 C 1.1379(7) 0.8817(7) 0.0720(6) 0.081(2) Uani 1 1 d . . . . .
H83A H 1.1466 0.9491 0.0862 0.121 Uiso 1 1 calc GR . . . .
H83B H 1.0795 0.8519 0.0280 0.121 Uiso 1 1 calc GR . . . .
H83C H 1.1865 0.8532 0.0528 0.121 Uiso 1 1 calc GR . . . .
C84 C 0.9656(4) 0.8824(4) 0.2639(4) 0.0477(11) Uani 1 1 d . . . . .
C85 C 1.2974(4) 1.0554(4) 0.8550(4) 0.0460(11) Uani 1 1 d . . . . .
C86 C 1.3847(4) 1.0748(4) 0.8403(4) 0.0497(12) Uani 1 1 d . . . . .
H86 H 1.3862 1.1379 0.8393 0.060 Uiso 1 1 calc R . . . .
C87 C 1.4704(4) 1.0796(5) 0.9088(4) 0.0559(14) Uani 1 1 d . . . . .
H87A H 1.4682 1.1260 0.9627 0.067 Uiso 1 1 calc R . . . .
H87B H 1.4710 1.0175 0.9107 0.067 Uiso 1 1 calc R . . . .
C88 C 1.5570(4) 1.1059(5) 0.8990(4) 0.0655(18) Uani 1 1 d . . . . .
H88 H 1.5590 1.0586 0.8445 0.079 Uiso 1 1 calc R . . . .
C89 C 1.6380(4) 1.1047(7) 0.9666(6) 0.092(3) Uani 1 1 d . . . . .
H89A H 1.6382 1.1517 1.0205 0.138 Uiso 1 1 calc GR . . . .
H89B H 1.6933 1.1193 0.9570 0.138 Uiso 1 1 calc GR . . . .
H89C H 1.6355 1.0422 0.9663 0.138 Uiso 1 1 calc GR . . . .
C90 C 1.5628(5) 1.2030(6) 0.8988(5) 0.077(2) Uani 1 1 d . . . . .
H90A H 1.5124 1.2031 0.8525 0.116 Uiso 1 1 calc GR . . . .
H90B H 1.6202 1.2179 0.8925 0.116 Uiso 1 1 calc GR . . . .
H90C H 1.5597 1.2502 0.9513 0.116 Uiso 1 1 calc GR . . . .
C91 C 1.3844(5) 1.0305(5) 0.6948(5) 0.0606(15) Uani 1 1 d . . . . .
C92 C 1.3689(4) 0.9093(4) 0.7332(4) 0.0557(13) Uani 1 1 d . . . . .
C93 C 1.3706(4) 0.8680(4) 0.6454(3) 0.0515(12) Uani 1 1 d . . . . .
C94 C 1.3791(5) 0.9415(5) 0.6239(4) 0.0628(15) Uani 1 1 d . . . . .
C95 C 1.3823(7) 0.9231(8) 0.5464(5) 0.085(2) Uani 1 1 d . . . . .
H95 H 1.3899 0.9735 0.5318 0.102 Uiso 1 1 calc R . . . .
C96 C 1.3747(6) 0.8321(7) 0.4900(5) 0.078(2) Uani 1 1 d . . . . .
H96 H 1.3752 0.8184 0.4357 0.094 Uiso 1 1 calc R . . . .
C97 C 1.3661(5) 0.7605(6) 0.5144(4) 0.0698(18) Uani 1 1 d . . . . .
C98 C 1.3626(5) 0.7757(6) 0.5910(4) 0.0693(18) Uani 1 1 d . . . . .
H98 H 1.3551 0.7254 0.6056 0.083 Uiso 1 1 calc R . . . .
C99 C 1.1816(4) 0.6349(4) 0.3480(4) 0.0578(14) Uani 1 1 d . . . . .
H99 H 1.2039 0.6717 0.3258 0.069 Uiso 1 1 calc R . . . .
C100 C 1.2394(5) 0.6048(5) 0.4048(4) 0.0663(16) Uani 1 1 d . . . . .
C101 C 1.2092(7) 0.5512(8) 0.4378(6) 0.087(2) Uani 1 1 d . . . . .
H101 H 1.2512 0.5326 0.4755 0.104 Uiso 1 1 calc R . . . .
C102 C 1.1154(7) 0.5241(8) 0.4153(7) 0.087(2) Uani 1 1 d . . . . .
H102 H 1.0924 0.4869 0.4367 0.105 Uiso 1 1 calc R . . . .
C103 C 1.0580(5) 0.5548(5) 0.3598(5) 0.0666(16) Uani 1 1 d . . . . .
C104 C 1.0903(4) 0.6069(4) 0.3271(4) 0.0541(12) Uani 1 1 d . . . . .
C105 C 1.0123(4) 0.6248(4) 0.2694(4) 0.0516(12) Uani 1 1 d . . . . .
C106 C 0.9580(6) 0.5397(5) 0.3265(5) 0.0694(18) Uani 1 1 d . . . . .
C107 C 0.8429(5) 0.5860(4) 0.2252(5) 0.0610(16) Uani 1 1 d . . . . .
H107 H 0.8013 0.5604 0.2456 0.073 Uiso 1 1 calc R . . . .
C108 C 0.8179(5) 0.5250(5) 0.1324(5) 0.074(2) Uani 1 1 d D . . . .
H10A H 0.7563 0.5348 0.1057 0.089 Uiso 0.43(5) 1 calc R . P D 1
H10B H 0.8591 0.5513 0.1129 0.089 Uiso 0.43(5) 1 calc R . P D 1
H10C H 0.8668 0.5351 0.1122 0.089 Uiso 0.57(5) 1 calc R . P D 2
H10D H 0.7614 0.5396 0.1010 0.089 Uiso 0.57(5) 1 calc R . P D 2
C109 C 0.818(3) 0.4256(18) 0.0989(13) 0.087(11) Uani 0.43(5) 1 d D U P D 1
H109 H 0.8847 0.4265 0.1210 0.104 Uiso 0.43(5) 1 calc R . P D 1
C110 C 0.790(6) 0.370(3) 0.137(3) 0.16(2) Uani 0.43(5) 1 d D U P D 1
H11A H 0.7940 0.3039 0.1060 0.240 Uiso 0.43(5) 1 calc R . P D 1
H11B H 0.8291 0.3927 0.1946 0.240 Uiso 0.43(5) 1 calc R . P D 1
H11C H 0.7270 0.3763 0.1343 0.240 Uiso 0.43(5) 1 calc R . P D 1
C111 C 0.804(3) 0.372(3) 0.0056(14) 0.095(10) Uani 0.43(5) 1 d . U P D 1
H11D H 0.7626 0.4015 -0.0254 0.142 Uiso 0.43(5) 1 calc GR . P D 1
H11E H 0.7789 0.3066 -0.0142 0.142 Uiso 0.43(5) 1 calc GR . P D 1
H11F H 0.8626 0.3755 -0.0030 0.142 Uiso 0.43(5) 1 calc GR . P D 1
C112 C 0.804(2) 0.417(2) 0.122(2) 0.101(9) Uani 0.57(5) 1 d D U P D 2
H112 H 0.8535 0.4043 0.1632 0.121 Uiso 0.57(5) 1 calc R . P D 2
C113 C 0.800(2) 0.361(3) 0.036(3) 0.138(15) Uani 0.57(5) 1 d D U P D 2
H11G H 0.8586 0.3738 0.0302 0.207 Uiso 0.57(5) 1 calc R . P D 2
H11H H 0.7860 0.2944 0.0209 0.207 Uiso 0.57(5) 1 calc R . P D 2
H11I H 0.7528 0.3791 -0.0019 0.207 Uiso 0.57(5) 1 calc R . P D 2
C114 C 0.7132(19) 0.3928(12) 0.1225(10) 0.106(10) Uani 0.57(5) 1 d . U P D 2
H11J H 0.6987 0.4464 0.1645 0.158 Uiso 0.57(5) 1 calc GR . P D 2
H11K H 0.7122 0.3384 0.1356 0.158 Uiso 0.57(5) 1 calc GR . P D 2
H11L H 0.6684 0.3774 0.0677 0.158 Uiso 0.57(5) 1 calc GR . P D 2
C115 C 0.8315(4) 0.6887(4) 0.2459(4) 0.0522(13) Uani 1 1 d . . . . .
C116 C 1.3667(17) 1.0377(12) 1.0934(12) 0.197(10) Uani 1 1 d D U . . .
H11M H 1.4005 1.0586 1.1526 0.296 Uiso 1 1 calc R . . . .
H11N H 1.3497 0.9692 1.0671 0.296 Uiso 1 1 calc R . . . .
H11O H 1.4047 1.0556 1.0670 0.296 Uiso 1 1 calc R . . . .
C117 C 0.6101(8) 0.8537(11) 0.0688(7) 0.108(4) Uani 1 1 d D . . . .
H11P H 0.5856 0.8449 0.0109 0.163 Uiso 1 1 calc GR . . . .
H11Q H 0.6322 0.9205 0.1051 0.163 Uiso 1 1 calc GR . . . .
H11R H 0.5625 0.8318 0.0841 0.163 Uiso 1 1 calc GR . . . .
C118 C 0.938(3) 0.958(3) 0.656(2) 0.080(8) Uani 0.25 1 d . U P E 2
H11S H 0.9088 0.9444 0.5972 0.119 Uiso 0.25 1 calc R . P E 2
H11T H 0.9212 0.9043 0.6656 0.119 Uiso 0.25 1 calc R . P E 2
H11U H 0.9172 1.0138 0.6902 0.119 Uiso 0.25 1 calc R . P E 2
C119 C 0.992(3) 1.045(3) 0.6592(15) 0.093(10) Uani 0.25 1 d . U P E 3
H11V H 0.9600 1.0199 0.5992 0.139 Uiso 0.25 1 calc R . P E 3
H11W H 0.9484 1.0644 0.6887 0.139 Uiso 0.25 1 calc R . P E 3
H11X H 1.0373 1.0988 0.6766 0.139 Uiso 0.25 1 calc R . P E 3
C120 C 0.881(2) 0.948(3) 0.5486(17) 0.148(10) Uani 0.5 1 d D U P A 1
H12A H 0.8261 0.9752 0.5334 0.222 Uiso 0.5 1 calc R . P A 1
H12B H 0.8634 0.8856 0.5453 0.222 Uiso 0.5 1 calc R . P A 1
H12C H 0.9193 0.9886 0.6054 0.222 Uiso 0.5 1 calc R . P A 1
C121 C 1.0162(17) 0.895(2) 0.5098(13) 0.114(8) Uani 0.5 1 d D U P A 1
H12D H 1.0445 0.8909 0.4687 0.172 Uiso 0.5 1 calc R . P A 1
H12E H 1.0579 0.9348 0.5657 0.172 Uiso 0.5 1 calc R . P A 1
H12F H 1.0019 0.8319 0.5056 0.172 Uiso 0.5 1 calc R . P A 1
O48 O 0.3062(19) 0.1668(14) 0.3120(16) 0.174(9) Uani 0.589(12) 1 d . U P F 1
N13 N 0.4011(13) 0.2791(14) 0.4161(12) 0.115(5) Uani 0.589(12) 1 d D U P F 1
C135 C 0.2703(18) 0.3255(18) 0.391(3) 0.147(11) Uani 0.589(12) 1 d . U P F 1
H13A H 0.2084 0.3029 0.3514 0.220 Uiso 0.589(12) 1 calc R . P F 1
H13B H 0.2700 0.3411 0.4471 0.220 Uiso 0.589(12) 1 calc R . P F 1
H13C H 0.2951 0.3816 0.3886 0.220 Uiso 0.589(12) 1 calc R . P F 1
C136 C 0.3256(19) 0.253(2) 0.3690(16) 0.120(6) Uani 0.589(12) 1 d . U P F 1
C137 C 0.472(2) 0.222(2) 0.401(3) 0.200(17) Uani 0.589(12) 1 d D U P F 1
H13D H 0.5292 0.2540 0.4457 0.299 Uiso 0.589(12) 1 calc R . P F 1
H13E H 0.4559 0.1608 0.3996 0.299 Uiso 0.589(12) 1 calc R . P F 1
H13F H 0.4773 0.2132 0.3477 0.299 Uiso 0.589(12) 1 calc R . P F 1
C138 C 0.427(3) 0.370(2) 0.4894(19) 0.171(12) Uani 0.589(12) 1 d D U P F 1
H13G H 0.4913 0.3787 0.5203 0.256 Uiso 0.589(12) 1 calc R . P F 1
H13H H 0.4139 0.4206 0.4718 0.256 Uiso 0.589(12) 1 calc R . P F 1
H13I H 0.3917 0.3705 0.5252 0.256 Uiso 0.589(12) 1 calc R . P F 1
O47 O 0.3630(8) 0.2601(6) 0.1856(6) 0.132(4) Uani 1 1 d . U . . .
N12 N 0.4375(10) 0.3953(9) 0.2257(10) 0.148(5) Uani 1 1 d . U . . .
C131 C 0.4073(7) 0.2913(7) 0.0830(6) 0.089(2) Uani 1 1 d D U . . .
H13J H 0.4713 0.2972 0.0883 0.133 Uiso 1 1 calc GR . . . .
H13K H 0.3775 0.3329 0.0591 0.133 Uiso 1 1 calc GR . . . .
H13L H 0.3783 0.2262 0.0468 0.133 Uiso 1 1 calc GR . . . .
C132 C 0.3991(9) 0.3188(9) 0.1683(9) 0.112(4) Uani 1 1 d D U . . .
C133 C 0.4849(13) 0.4676(10) 0.2113(15) 0.183(8) Uani 1 1 d . U . . .
H13M H 0.5113 0.5236 0.2638 0.275 Uiso 1 1 calc DR . . . .
H13N H 0.5329 0.4416 0.1895 0.275 Uiso 1 1 calc R . . . .
H13O H 0.4413 0.4848 0.1710 0.275 Uiso 1 1 calc R . . . .
C134 C 0.4311(16) 0.4231(13) 0.3079(9) 0.201(10) Uani 1 1 d . U . . .
H13P H 0.4660 0.4859 0.3449 0.301 Uiso 1 1 calc DR . . . .
H13Q H 0.3676 0.4243 0.3043 0.301 Uiso 1 1 calc R . . . .
H13R H 0.4555 0.3780 0.3298 0.301 Uiso 1 1 calc R . . . .
O45 O 0.8917(7) 0.5254(7) 0.7849(6) 0.126(3) Uani 1 1 d . U . . .
N10 N 0.8539(12) 0.5964(11) 0.9021(12) 0.151(4) Uani 1 1 d . U . . .
C123 C 1.0131(12) 0.5915(10) 0.9113(11) 0.139(5) Uani 1 1 d . U . . .
H12G H 1.0292 0.5525 0.9418 0.209 Uiso 1 1 calc GR . . . .
H12H H 1.0275 0.6580 0.9506 0.209 Uiso 1 1 calc GR . . . .
H12I H 1.0475 0.5796 0.8731 0.209 Uiso 1 1 calc GR . . . .
C124 C 0.9137(10) 0.5676(7) 0.8626(8) 0.105(3) Uani 1 1 d . U . . .
C125 C 0.7635(19) 0.5641(19) 0.853(2) 0.268(18) Uani 1 1 d . U . . .
H12J H 0.7252 0.5888 0.8874 0.402 Uiso 1 1 calc R . . . .
H12K H 0.7487 0.5854 0.8086 0.402 Uiso 1 1 calc R . . . .
H12L H 0.7527 0.4952 0.8286 0.402 Uiso 1 1 calc R . . . .
C126 C 0.880(2) 0.6365(19) 0.9902(17) 0.205(10) Uani 1 1 d . U . . .
H12M H 0.8266 0.6529 1.0067 0.308 Uiso 1 1 calc R . . . .
H12N H 0.9066 0.5910 1.0105 0.308 Uiso 1 1 calc R . . . .
H12O H 0.9244 0.6933 1.0140 0.308 Uiso 1 1 calc R . . . .
O46 O 0.6105(9) 0.6164(8) 0.9840(7) 0.148(4) Uani 1 1 d . . . . .
N11 N 0.5185(8) 0.4831(9) 0.9513(8) 0.123(4) Uani 1 1 d D . . . .
C127 C 0.5503(10) 0.6145(11) 1.0875(10) 0.142(6) Uani 1 1 d . . . . .
H12P H 0.5588 0.5686 1.1114 0.214 Uiso 1 1 calc DGR . . . .
H12Q H 0.4895 0.6314 1.0816 0.214 Uiso 1 1 calc DGR . . . .
H12R H 0.5954 0.6709 1.1241 0.214 Uiso 1 1 calc GR . . . .
C128 C 0.5611(7) 0.5741(11) 1.0070(7) 0.107(4) Uani 1 1 d . . . . .
C129 C 0.4576(11) 0.4358(11) 0.9708(13) 0.147(6) Uani 1 1 d D . . . .
H12S H 0.4067 0.3983 0.9203 0.220 Uiso 1 1 calc GR . . . .
H12T H 0.4349 0.4820 1.0116 0.220 Uiso 1 1 calc DGR . . . .
H12U H 0.4890 0.3943 0.9941 0.220 Uiso 1 1 calc GR . . . .
C130 C 0.504(3) 0.431(2) 0.8645(15) 0.31(2) Uani 1 1 d D . . . .
H13S H 0.4711 0.3684 0.8449 0.463 Uiso 1 1 calc R . . . .
H13T H 0.4683 0.4643 0.8337 0.463 Uiso 1 1 calc R . . . .
H13U H 0.5624 0.4260 0.8556 0.463 Uiso 1 1 calc R . . . .
O49 O 0.5388(8) 0.7796(10) 0.7027(8) 0.073(4) Uani 0.411(12) 1 d . . P F 2
N14 N 0.5349(12) 0.6721(13) 0.7527(12) 0.075(5) Uani 0.411(12) 1 d . . P F 2
C139 C 0.5814(13) 0.834(2) 0.8457(13) 0.103(9) Uani 0.411(12) 1 d . . P F 2
H13V H 0.5318 0.8430 0.8684 0.154 Uiso 0.411(12) 1 calc GR . P F 2
H13W H 0.6023 0.8919 0.8446 0.154 Uiso 0.411(12) 1 calc GR . P F 2
H13X H 0.6314 0.8157 0.8806 0.154 Uiso 0.411(12) 1 calc GR . P F 2
C140 C 0.5494(8) 0.7586(13) 0.7610(10) 0.060(4) Uani 0.411(12) 1 d . . P F 2
C141 C 0.4907(18) 0.5984(19) 0.668(2) 0.110(10) Uani 0.411(12) 1 d . . P F 2
H14A H 0.4270 0.5817 0.6599 0.165 Uiso 0.411(12) 1 calc GR . P F 2
H14B H 0.5209 0.5428 0.6610 0.165 Uiso 0.411(12) 1 calc GR . P F 2
H14C H 0.4948 0.6216 0.6277 0.165 Uiso 0.411(12) 1 calc GR . P F 2
C142 C 0.559(2) 0.663(4) 0.832(3) 0.140(15) Uani 0.411(12) 1 d . . P F 2
H14D H 0.5459 0.5968 0.8206 0.210 Uiso 0.411(12) 1 calc R . P F 2
H14E H 0.6230 0.6866 0.8633 0.210 Uiso 0.411(12) 1 calc R . P F 2
H14F H 0.5224 0.6998 0.8646 0.210 Uiso 0.411(12) 1 calc R . P F 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 Cu2 2.6434(9) . ?
Cu1 O10 2.000(5) . ?
Cu1 O20 1.939(5) . ?
Cu1 O30 1.976(5) . ?
Cu1 O40 1.960(5) . ?
Cu1 O44 2.147(6) . ?
Cu2 O9 1.951(5) . ?
Cu2 O19 1.982(4) . ?
Cu2 O29 1.946(4) . ?
Cu2 O39 1.986(4) . ?
Cu2 O43 2.148(10) . ?
Cu2 N9 2.115(13) . ?
Cu3 Cu4 2.6468(11) . ?
Cu3 O2 1.972(5) . ?
Cu3 O12 1.937(5) . ?
Cu3 O22 1.978(5) . ?
Cu3 O32 1.950(4) . ?
Cu3 O42 2.093(7) . ?
Cu4 O1 1.963(4) . ?
Cu4 O11 1.972(6) . ?
Cu4 O21 1.949(5) . ?
Cu4 O31 1.977(4) . ?
Cu4 O41 2.131(7) . ?
S1 O5 1.419(9) . ?
S1 O6 1.423(7) . ?
S1 C11 1.777(8) . ?
S1 C16 1.746(8) . ?
S2 O15 1.447(14) . ?
S2 O16 1.325(15) . ?
S2 C41 1.746(13) . ?
S2 C44 1.754(10) . ?
S3 O25 1.461(17) . ?
S3 O26 1.455(13) . ?
S3 C69 1.829(16) . ?
S3 C72 1.753(11) . ?
S4 O35 1.406(8) . ?
S4 O36 1.422(7) . ?
S4 C97 1.789(8) . ?
S4 C100 1.768(8) . ?
O1 C1 1.242(8) . ?
O2 C1 1.257(9) . ?
O3 C8 1.199(8) . ?
O4 C7 1.213(10) . ?
O7 C22 1.177(11) . ?
O8 C21 1.217(10) . ?
O9 C28 1.231(9) . ?
O10 C28 1.273(9) . ?
O11 C29 1.277(13) . ?
O12 C29 1.246(12) . ?
O13 C35 1.201(17) . ?
O14 C36 1.208(13) . ?
O17 C50 1.208(8) . ?
O18 C49 1.196(8) . ?
O19 C56 1.267(8) . ?
O20 C56 1.258(8) . ?
O21 C57 1.274(11) . ?
O22 C57 1.228(10) . ?
O23 C64 1.224(9) . ?
O24 C63 1.236(13) . ?
O27 C78 1.199(10) . ?
O28 C77 1.200(9) . ?
O29 C84 1.240(7) . ?
O30 C84 1.270(7) . ?
O31 C85 1.240(7) . ?
O32 C85 1.274(7) . ?
O33 C92 1.199(8) . ?
O34 C91 1.211(10) . ?
O37 C106 1.206(10) . ?
O38 C105 1.214(8) . ?
O39 C115 1.275(8) . ?
O40 C115 1.232(9) . ?
O41 H41 0.87(3) . ?
O41 C116 1.49(2) . ?
O42 C118 1.43(4) . ?
O42 C119 1.38(4) . ?
O43 H43A 1.1444 . ?
O43 H43B 1.1682 . ?
O44 H44 0.95(11) . ?
O44 C117 1.530(16) . ?
N1 C2 1.459(8) . ?
N1 C7 1.397(8) . ?
N1 C8 1.390(9) . ?
N2 C21 1.387(10) . ?
N2 C22 1.395(10) . ?
N2 C23 1.462(11) . ?
N3 C30 1.463(12) . ?
N3 C35 1.452(19) . ?
N3 C36 1.357(14) . ?
N4 C49 1.386(7) . ?
N4 C50 1.381(8) . ?
N4 C51 1.464(8) . ?
N5 C58 1.451(12) . ?
N5 C63 1.403(12) . ?
N5 C64 1.363(10) . ?
N6 C77 1.401(8) . ?
N6 C78 1.378(8) . ?
N6 C79 1.451(8) . ?
N7 C86 1.449(7) . ?
N7 C91 1.396(9) . ?
N7 C92 1.406(8) . ?
N8 C105 1.398(8) . ?
N8 C106 1.408(11) . ?
N8 C107 1.452(9) . ?
N9 H9 1.0000 . ?
N9 C120 1.41(2) . ?
N9 C121 1.55(2) . ?
C1 C2 1.544(9) . ?
C2 H2 1.0000 . ?
C2 C3 1.515(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.538(10) . ?
C4 H4 1.0000 . ?
C4 C5 1.557(17) . ?
C4 C6 1.473(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C14 1.485(11) . ?
C8 C9 1.480(8) . ?
C9 C10 1.390(11) . ?
C9 C14 1.364(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(10) . ?
C11 C12 1.382(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(12) . ?
C15 C20 1.366(11) . ?
C16 C17 1.363(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.420(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(13) . ?
C19 C20 1.368(11) . ?
C19 C22 1.505(12) . ?
C20 C21 1.507(11) . ?
C23 H23 1.0000 . ?
C23 C24 1.515(12) . ?
C23 C28 1.530(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.487(19) . ?
C25 H25 1.0000 . ?
C25 C26 1.54(2) . ?
C25 C27 1.54(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.542(11) . ?
C30 H30 1.0000 . ?
C30 C31 1.538(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.541(18) . ?
C32 H32 1.0000 . ?
C32 C33 1.49(2) . ?
C32 C34 1.60(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.368(18) . ?
C36 C37 1.537(13) . ?
C37 C38 1.390(15) . ?
C37 C42 1.358(12) . ?
C38 C39 1.411(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.33(2) . ?
C41 C42 1.407(13) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.421(15) . ?
C43 C48 1.398(10) . ?
C44 C45 1.330(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(11) . ?
C47 C48 1.352(11) . ?
C47 C50 1.522(10) . ?
C48 C49 1.498(9) . ?
C51 H51 1.0000 . ?
C51 C52 1.535(9) . ?
C51 C56 1.526(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.522(10) . ?
C53 H53 1.0000 . ?
C53 C54 1.516(15) . ?
C53 C55 1.524(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.530(10) . ?
C58 H58 1.0000 . ?
C58 C59 1.528(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.513(12) . ?
C60 H60 1.0000 . ?
C60 C61 1.58(2) . ?
C60 C62 1.49(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C66 1.481(19) . ?
C64 C65 1.476(11) . ?
C65 C66 1.389(14) . ?
C65 C70 1.398(13) . ?
C66 C67 1.41(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.37(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.26(2) . ?
C69 C70 1.421(15) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.363(16) . ?
C71 C76 1.391(11) . ?
C72 C73 1.39(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.398(18) . ?
C74 H74 0.9500 . ?
C74 C75 1.397(12) . ?
C75 C76 1.354(12) . ?
C75 C78 1.498(11) . ?
C76 C77 1.489(9) . ?
C79 H79 1.0000 . ?
C79 C80 1.519(8) . ?
C79 C84 1.539(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.542(9) . ?
C81 H81 1.0000 . ?
C81 C82 1.522(13) . ?
C81 C83 1.511(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 C86 1.526(7) . ?
C86 H86 1.0000 . ?
C86 C87 1.526(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.500(9) . ?
C88 H88 1.0000 . ?
C88 C89 1.502(11) . ?
C88 C90 1.529(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C94 1.470(10) . ?
C92 C93 1.510(8) . ?
C93 C94 1.383(10) . ?
C93 C98 1.374(9) . ?
C94 C95 1.374(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.371(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.391(13) . ?
C97 C98 1.370(10) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.415(10) . ?
C99 C104 1.382(9) . ?
C100 C101 1.376(14) . ?
C101 H101 0.9500 . ?
C101 C102 1.412(15) . ?
C102 H102 0.9500 . ?
C102 C103 1.400(12) . ?
C103 C104 1.370(10) . ?
C103 C106 1.479(11) . ?
C104 C105 1.480(9) . ?
C107 H107 1.0000 . ?
C107 C108 1.522(11) . ?
C107 C115 1.529(9) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 C109 1.43(3) . ?
C108 C112 1.63(3) . ?
C109 H109 1.0000 . ?
C109 C110 1.46(3) . ?
C109 C111 1.54(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.47(2) . ?
C112 C114 1.47(4) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C119 H11V 0.9800 . ?
C119 H11W 0.9800 . ?
C119 H11X 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
O48 C136 1.30(3) . ?
N13 C136 1.19(3) . ?
N13 C137 1.45(2) . ?
N13 C138 1.47(2) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C135 C136 1.44(4) . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
O47 C132 1.272(16) . ?
N12 C132 1.231(16) . ?
N12 C133 1.50(2) . ?
N12 C134 1.45(2) . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C131 C132 1.518(15) . ?
C133 H13M 0.9800 . ?
C133 H13N 0.9800 . ?
C133 H13O 0.9800 . ?
C134 H13P 0.9800 . ?
C134 H13Q 0.9800 . ?
C134 H13R 0.9800 . ?
O45 C124 1.257(15) . ?
N10 C124 1.339(19) . ?
N10 C125 1.39(3) . ?
N10 C126 1.42(3) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 C124 1.50(2) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
O46 C128 1.283(17) . ?
N11 C128 1.392(18) . ?
N11 C129 1.419(17) . ?
N11 C130 1.43(2) . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 C128 1.44(2) . ?
C129 H12S 0.9800 . ?
C129 H12T 0.9800 . ?
C129 H12U 0.9800 . ?
C130 H13S 0.9800 . ?
C130 H13T 0.9800 . ?
C130 H13U 0.9800 . ?
O49 C140 1.22(2) . ?
N14 C140 1.31(2) . ?
N14 C141 1.47(4) . ?
N14 C142 1.48(4) . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C139 C140 1.47(3) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 Cu2 81.27(15) . . ?
O10 Cu1 O44 92.4(2) . . ?
O20 Cu1 Cu2 86.02(14) . . ?
O20 Cu1 O10 87.9(2) . . ?
O20 Cu1 O30 90.22(19) . . ?
O20 Cu1 O40 171.4(2) . . ?
O20 Cu1 O44 94.1(3) . . ?
O30 Cu1 Cu2 83.47(13) . . ?
O30 Cu1 O10 164.72(19) . . ?
O30 Cu1 O44 102.9(2) . . ?
O40 Cu1 Cu2 85.36(15) . . ?
O40 Cu1 O10 90.3(2) . . ?
O40 Cu1 O30 89.3(2) . . ?
O40 Cu1 O44 94.4(3) . . ?
O44 Cu1 Cu2 173.64(19) . . ?
O9 Cu2 Cu1 86.68(14) . . ?
O9 Cu2 O19 88.57(19) . . ?
O9 Cu2 O39 90.63(19) . . ?
O9 Cu2 O43 96.2(4) . . ?
O9 Cu2 N9 92.3(5) . . ?
O19 Cu2 Cu1 82.40(13) . . ?
O19 Cu2 O39 165.00(18) . . ?
O19 Cu2 O43 105.3(3) . . ?
O19 Cu2 N9 90.0(4) . . ?
O29 Cu2 Cu1 84.74(12) . . ?
O29 Cu2 O9 171.41(19) . . ?
O29 Cu2 O19 89.86(19) . . ?
O29 Cu2 O39 88.71(19) . . ?
O29 Cu2 O43 92.3(4) . . ?
O29 Cu2 N9 96.1(5) . . ?
O39 Cu2 Cu1 82.60(14) . . ?
O39 Cu2 O43 89.7(3) . . ?
O39 Cu2 N9 105.0(4) . . ?
O43 Cu2 Cu1 171.8(3) . . ?
N9 Cu2 Cu1 172.4(4) . . ?
O2 Cu3 Cu4 82.30(15) . . ?
O2 Cu3 O22 164.8(2) . . ?
O2 Cu3 O42 98.4(3) . . ?
O12 Cu3 Cu4 85.0(2) . . ?
O12 Cu3 O2 89.4(2) . . ?
O12 Cu3 O22 89.1(2) . . ?
O12 Cu3 O32 170.6(3) . . ?
O12 Cu3 O42 93.9(4) . . ?
O22 Cu3 Cu4 82.53(17) . . ?
O22 Cu3 O42 96.8(3) . . ?
O32 Cu3 Cu4 85.63(13) . . ?
O32 Cu3 O2 89.0(2) . . ?
O32 Cu3 O22 90.0(2) . . ?
O32 Cu3 O42 95.5(4) . . ?
O42 Cu3 Cu4 178.7(3) . . ?
O1 Cu4 Cu3 85.30(15) . . ?
O1 Cu4 O11 90.1(2) . . ?
O1 Cu4 O31 89.38(19) . . ?
O1 Cu4 O41 94.2(3) . . ?
O11 Cu4 Cu3 82.9(2) . . ?
O11 Cu4 O31 164.9(2) . . ?
O11 Cu4 O41 102.6(3) . . ?
O21 Cu4 Cu3 85.08(18) . . ?
O21 Cu4 O1 170.4(2) . . ?
O21 Cu4 O11 89.3(2) . . ?
O21 Cu4 O31 88.7(2) . . ?
O21 Cu4 O41 95.3(3) . . ?
O31 Cu4 Cu3 82.00(13) . . ?
O31 Cu4 O41 92.5(3) . . ?
O41 Cu4 Cu3 174.5(2) . . ?
O5 S1 O6 120.3(5) . . ?
O5 S1 C11 107.3(4) . . ?
O5 S1 C16 110.2(5) . . ?
O6 S1 C11 107.7(5) . . ?
O6 S1 C16 108.4(4) . . ?
C16 S1 C11 101.1(4) . . ?
O15 S2 C41 106.3(5) . . ?
O15 S2 C44 109.0(8) . . ?
O16 S2 O15 122.5(9) . . ?
O16 S2 C41 109.0(10) . . ?
O16 S2 C44 105.3(6) . . ?
C41 S2 C44 103.2(4) . . ?
O25 S3 C69 107.6(6) . . ?
O25 S3 C72 108.0(9) . . ?
O26 S3 O25 123.9(8) . . ?
O26 S3 C69 105.8(9) . . ?
O26 S3 C72 107.4(6) . . ?
C72 S3 C69 102.1(5) . . ?
O35 S4 O36 120.1(5) . . ?
O35 S4 C97 108.0(4) . . ?
O35 S4 C100 109.5(5) . . ?
O36 S4 C97 107.5(5) . . ?
O36 S4 C100 109.0(4) . . ?
C100 S4 C97 101.0(3) . . ?
C1 O1 Cu4 120.4(5) . . ?
C1 O2 Cu3 123.1(4) . . ?
C28 O9 Cu2 120.5(5) . . ?
C28 O10 Cu1 123.4(4) . . ?
C29 O11 Cu4 122.1(5) . . ?
C29 O12 Cu3 122.3(6) . . ?
C56 O19 Cu2 122.8(4) . . ?
C56 O20 Cu1 120.7(4) . . ?
C57 O21 Cu4 120.9(4) . . ?
C57 O22 Cu3 123.3(6) . . ?
C84 O29 Cu2 122.0(4) . . ?
C84 O30 Cu1 121.1(4) . . ?
C85 O31 Cu4 123.8(4) . . ?
C85 O32 Cu3 120.5(4) . . ?
C115 O39 Cu2 122.6(4) . . ?
C115 O40 Cu1 121.2(4) . . ?
Cu4 O41 H41 121(9) . . ?
C116 O41 Cu4 116.2(9) . . ?
C116 O41 H41 104(3) . . ?
C118 O42 Cu3 115.3(15) . . ?
C119 O42 Cu3 119.0(11) . . ?
Cu2 O43 H43A 127.3 . . ?
Cu2 O43 H43B 129.8 . . ?
H43A O43 H43B 101.5 . . ?
Cu1 O44 H44 125(8) . . ?
C117 O44 Cu1 114.8(6) . . ?
C117 O44 H44 97(5) . . ?
C7 N1 C2 123.1(6) . . ?
C8 N1 C2 123.6(5) . . ?
C8 N1 C7 112.2(5) . . ?
C21 N2 C22 112.6(7) . . ?
C21 N2 C23 123.9(7) . . ?
C22 N2 C23 123.2(7) . . ?
C35 N3 C30 118.4(10) . . ?
C36 N3 C30 124.6(9) . . ?
C36 N3 C35 116.5(9) . . ?
C49 N4 C51 123.0(5) . . ?
C50 N4 C49 112.2(5) . . ?
C50 N4 C51 124.6(5) . . ?
C63 N5 C58 122.6(8) . . ?
C64 N5 C58 124.9(7) . . ?
C64 N5 C63 112.0(8) . . ?
C77 N6 C79 122.3(5) . . ?
C78 N6 C77 112.4(5) . . ?
C78 N6 C79 124.8(6) . . ?
C91 N7 C86 124.3(5) . . ?
C91 N7 C92 111.7(5) . . ?
C92 N7 C86 123.7(5) . . ?
C105 N8 C106 110.5(6) . . ?
C105 N8 C107 124.4(6) . . ?
C106 N8 C107 124.9(6) . . ?
Cu2 N9 H9 102.9 . . ?
C120 N9 Cu2 122.1(16) . . ?
C120 N9 H9 102.8 . . ?
C120 N9 C121 115.1(19) . . ?
C121 N9 Cu2 108.3(11) . . ?
C121 N9 H9 102.9 . . ?
O1 C1 O2 127.5(6) . . ?
O1 C1 C2 116.6(6) . . ?
O2 C1 C2 115.9(5) . . ?
N1 C2 C1 108.5(5) . . ?
N1 C2 H2 107.2 . . ?
N1 C2 C3 112.3(6) . . ?
C1 C2 H2 107.2 . . ?
C3 C2 C1 113.9(6) . . ?
C3 C2 H2 107.2 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.5(7) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4 107.8 . . ?
C3 C4 C5 109.8(8) . . ?
C5 C4 H4 107.8 . . ?
C6 C4 C3 112.3(9) . . ?
C6 C4 H4 107.8 . . ?
C6 C4 C5 111.2(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 N1 125.5(7) . . ?
O4 C7 C14 129.2(7) . . ?
N1 C7 C14 105.3(6) . . ?
O3 C8 N1 125.0(6) . . ?
O3 C8 C9 130.1(7) . . ?
N1 C8 C9 104.8(6) . . ?
C10 C9 C8 129.2(7) . . ?
C14 C9 C8 109.4(6) . . ?
C14 C9 C10 121.4(6) . . ?
C9 C10 H10 121.8 . . ?
C9 C10 C11 116.3(8) . . ?
C11 C10 H10 121.8 . . ?
C10 C11 S1 118.6(7) . . ?
C12 C11 S1 119.7(6) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.9 . . ?
C12 C13 C14 116.2(9) . . ?
C14 C13 H13 121.9 . . ?
C9 C14 C7 107.9(6) . . ?
C9 C14 C13 122.8(8) . . ?
C13 C14 C7 129.3(7) . . ?
C16 C15 H15 121.5 . . ?
C20 C15 H15 121.5 . . ?
C20 C15 C16 117.1(8) . . ?
C15 C16 S1 120.5(7) . . ?
C17 C16 S1 118.1(7) . . ?
C17 C16 C15 121.2(8) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(9) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 C20 120.7(8) . . ?
C18 C19 C22 129.9(8) . . ?
C20 C19 C22 109.4(7) . . ?
C15 C20 C19 122.8(8) . . ?
C15 C20 C21 130.0(8) . . ?
C19 C20 C21 107.2(7) . . ?
O8 C21 N2 125.6(7) . . ?
O8 C21 C20 128.2(7) . . ?
N2 C21 C20 106.1(6) . . ?
O7 C22 N2 125.0(8) . . ?
O7 C22 C19 130.3(8) . . ?
N2 C22 C19 104.6(7) . . ?
N2 C23 H23 107.4 . . ?
N2 C23 C24 111.4(7) . . ?
N2 C23 C28 107.6(6) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C28 115.2(8) . . ?
C28 C23 H23 107.4 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.4(9) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25 108.7 . . ?
C24 C25 C26 112.7(15) . . ?
C24 C25 C27 109.4(15) . . ?
C26 C25 H25 108.7 . . ?
C26 C25 C27 108.6(18) . . ?
C27 C25 H25 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 O10 127.0(6) . . ?
O9 C28 C23 115.7(7) . . ?
O10 C28 C23 117.2(6) . . ?
O11 C29 C30 118.7(9) . . ?
O12 C29 O11 126.3(7) . . ?
O12 C29 C30 114.7(10) . . ?
N3 C30 C29 108.1(7) . . ?
N3 C30 H30 108.6 . . ?
N3 C30 C31 109.6(8) . . ?
C29 C30 H30 108.6 . . ?
C31 C30 C29 113.2(11) . . ?
C31 C30 H30 108.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.5(14) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32 108.4 . . ?
C31 C32 C34 111.2(10) . . ?
C33 C32 C31 105.0(15) . . ?
C33 C32 H32 108.4 . . ?
C33 C32 C34 115.3(12) . . ?
C34 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 N3 125.9(13) . . ?
O13 C35 C38 131.9(16) . . ?
C38 C35 N3 102.2(11) . . ?
O14 C36 N3 129.4(8) . . ?
O14 C36 C37 129.7(9) . . ?
N3 C36 C37 100.8(9) . . ?
C38 C37 C36 106.9(9) . . ?
C42 C37 C36 127.8(10) . . ?
C42 C37 C38 125.3(10) . . ?
C35 C38 C37 113.4(11) . . ?
C35 C38 C39 129.9(13) . . ?
C37 C38 C39 116.7(12) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.8(13) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 H40 118.2 . . ?
C41 C40 C39 123.6(14) . . ?
C41 C40 H40 118.2 . . ?
C40 C41 S2 119.0(9) . . ?
C40 C41 C42 120.6(13) . . ?
C42 C41 S2 120.4(11) . . ?
C37 C42 C41 116.0(12) . . ?
C37 C42 H42 122.0 . . ?
C41 C42 H42 122.0 . . ?
C44 C43 H43 123.2 . . ?
C48 C43 H43 123.2 . . ?
C48 C43 C44 113.6(10) . . ?
C43 C44 S2 118.2(10) . . ?
C45 C44 S2 119.0(8) . . ?
C45 C44 C43 122.8(9) . . ?
C44 C45 H45 117.9 . . ?
C44 C45 C46 124.2(9) . . ?
C46 C45 H45 117.9 . . ?
C45 C46 H46 123.5 . . ?
C45 C46 C47 113.0(10) . . ?
C47 C46 H46 123.5 . . ?
C46 C47 C50 128.9(8) . . ?
C48 C47 C46 123.6(8) . . ?
C48 C47 C50 107.5(6) . . ?
C43 C48 C49 128.4(8) . . ?
C47 C48 C43 122.7(8) . . ?
C47 C48 C49 108.9(6) . . ?
O18 C49 N4 126.1(6) . . ?
O18 C49 C48 128.2(6) . . ?
N4 C49 C48 105.7(6) . . ?
O17 C50 N4 125.9(6) . . ?
O17 C50 C47 128.6(6) . . ?
N4 C50 C47 105.4(6) . . ?
N4 C51 H51 108.1 . . ?
N4 C51 C52 110.1(5) . . ?
N4 C51 C56 109.0(5) . . ?
C52 C51 H51 108.1 . . ?
C56 C51 H51 108.1 . . ?
C56 C51 C52 113.2(5) . . ?
C51 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 C51 115.6(6) . . ?
C53 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C52 C53 H53 108.8 . . ?
C52 C53 C55 110.7(7) . . ?
C54 C53 C52 110.2(9) . . ?
C54 C53 H53 108.8 . . ?
C54 C53 C55 109.5(9) . . ?
C55 C53 H53 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O19 C56 C51 115.9(5) . . ?
O20 C56 O19 127.0(6) . . ?
O20 C56 C51 117.1(6) . . ?
O21 C57 C58 115.7(7) . . ?
O22 C57 O21 126.9(7) . . ?
O22 C57 C58 117.4(8) . . ?
N5 C58 C57 108.5(6) . . ?
N5 C58 H58 106.8 . . ?
N5 C58 C59 112.1(7) . . ?
C57 C58 H58 106.8 . . ?
C59 C58 C57 115.4(8) . . ?
C59 C58 H58 106.8 . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 C58 115.3(9) . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C59 C60 H60 106.8 . . ?
C59 C60 C61 107.3(11) . . ?
C61 C60 H60 106.8 . . ?
C62 C60 C59 113.3(12) . . ?
C62 C60 H60 106.8 . . ?
C62 C60 C61 115.3(14) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O24 C63 N5 124.8(13) . . ?
O24 C63 C66 130.4(11) . . ?
N5 C63 C66 104.8(8) . . ?
O23 C64 N5 124.3(8) . . ?
O23 C64 C65 128.1(7) . . ?
N5 C64 C65 107.5(7) . . ?
C66 C65 C64 106.7(9) . . ?
C66 C65 C70 123.7(9) . . ?
C70 C65 C64 129.6(8) . . ?
C65 C66 C63 108.9(9) . . ?
C65 C66 C67 117.0(15) . . ?
C67 C66 C63 134.1(13) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 C66 122.0(16) . . ?
C68 C67 H67 119.0 . . ?
C67 C68 H68 122.4 . . ?
C69 C68 C67 115.1(12) . . ?
C69 C68 H68 122.4 . . ?
C68 C69 S3 113.3(12) . . ?
C68 C69 C70 132.7(15) . . ?
C70 C69 S3 113.9(12) . . ?
C65 C70 C69 109.3(11) . . ?
C65 C70 H70 125.3 . . ?
C69 C70 H70 125.3 . . ?
C72 C71 H71 121.4 . . ?
C72 C71 C76 117.1(11) . . ?
C76 C71 H71 121.4 . . ?
C71 C72 S3 121.0(12) . . ?
C71 C72 C73 121.7(10) . . ?
C73 C72 S3 117.2(9) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.0(10) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 121.8 . . ?
C75 C74 C73 116.3(12) . . ?
C75 C74 H74 121.8 . . ?
C74 C75 C78 130.4(9) . . ?
C76 C75 C74 121.6(8) . . ?
C76 C75 C78 107.9(6) . . ?
C71 C76 C77 128.4(8) . . ?
C75 C76 C71 122.2(8) . . ?
C75 C76 C77 109.4(6) . . ?
O28 C77 N6 125.8(6) . . ?
O28 C77 C76 129.6(6) . . ?
N6 C77 C76 104.6(6) . . ?
O27 C78 N6 125.3(7) . . ?
O27 C78 C75 129.2(7) . . ?
N6 C78 C75 105.6(6) . . ?
N6 C79 H79 106.8 . . ?
N6 C79 C80 112.6(5) . . ?
N6 C79 C84 108.4(5) . . ?
C80 C79 H79 106.8 . . ?
C80 C79 C84 115.0(5) . . ?
C84 C79 H79 106.8 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C79 C80 C81 113.4(6) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C80 C81 H81 107.8 . . ?
C82 C81 C80 111.4(7) . . ?
C82 C81 H81 107.8 . . ?
C83 C81 C80 111.6(7) . . ?
C83 C81 H81 107.8 . . ?
C83 C81 C82 110.3(8) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O29 C84 O30 127.7(5) . . ?
O29 C84 C79 115.1(5) . . ?
O30 C84 C79 117.1(5) . . ?
O31 C85 O32 126.4(5) . . ?
O31 C85 C86 117.6(5) . . ?
O32 C85 C86 115.8(5) . . ?
N7 C86 C85 110.0(5) . . ?
N7 C86 H86 106.9 . . ?
N7 C86 C87 111.8(5) . . ?
C85 C86 H86 106.9 . . ?
C87 C86 C85 113.9(5) . . ?
C87 C86 H86 106.9 . . ?
C86 C87 H87A 108.6 . . ?
C86 C87 H87B 108.6 . . ?
H87A C87 H87B 107.5 . . ?
C88 C87 C86 114.8(6) . . ?
C88 C87 H87A 108.6 . . ?
C88 C87 H87B 108.6 . . ?
C87 C88 H88 108.2 . . ?
C87 C88 C89 111.5(7) . . ?
C87 C88 C90 111.7(6) . . ?
C89 C88 H88 108.2 . . ?
C89 C88 C90 108.9(7) . . ?
C90 C88 H88 108.2 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O34 C91 N7 124.0(7) . . ?
O34 C91 C94 129.5(7) . . ?
N7 C91 C94 106.4(6) . . ?
O33 C92 N7 125.0(5) . . ?
O33 C92 C93 130.0(6) . . ?
N7 C92 C93 105.0(5) . . ?
C94 C93 C92 107.7(5) . . ?
C98 C93 C92 129.9(6) . . ?
C98 C93 C94 122.4(6) . . ?
C93 C94 C91 108.9(6) . . ?
C95 C94 C91 131.4(8) . . ?
C95 C94 C93 119.7(7) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0(9) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.9 . . ?
C95 C96 C97 118.3(7) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 S4 116.6(6) . . ?
C98 C97 S4 119.8(7) . . ?
C98 C97 C96 123.6(8) . . ?
C93 C98 H98 122.0 . . ?
C97 C98 C93 116.0(8) . . ?
C97 C98 H98 122.0 . . ?
C100 C99 H99 122.4 . . ?
C104 C99 H99 122.4 . . ?
C104 C99 C100 115.1(7) . . ?
C99 C100 S4 117.8(6) . . ?
C101 C100 S4 118.4(6) . . ?
C101 C100 C99 123.8(7) . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.6(8) . . ?
C102 C101 H101 120.2 . . ?
C101 C102 H102 121.6 . . ?
C103 C102 C101 116.7(9) . . ?
C103 C102 H102 121.6 . . ?
C102 C103 C106 129.3(8) . . ?
C104 C103 C102 122.2(8) . . ?
C104 C103 C106 108.4(7) . . ?
C99 C104 C105 129.1(6) . . ?
C103 C104 C99 122.5(7) . . ?
C103 C104 C105 108.4(6) . . ?
O38 C105 N8 123.5(6) . . ?
O38 C105 C104 130.0(6) . . ?
N8 C105 C104 106.5(5) . . ?
O37 C106 N8 125.2(8) . . ?
O37 C106 C103 128.6(8) . . ?
N8 C106 C103 106.2(6) . . ?
N8 C107 H107 107.5 . . ?
N8 C107 C108 111.6(6) . . ?
N8 C107 C115 109.2(5) . . ?
C108 C107 H107 107.5 . . ?
C108 C107 C115 113.4(7) . . ?
C115 C107 H107 107.5 . . ?
C107 C108 H10A 106.7 . . ?
C107 C108 H10B 106.7 . . ?
C107 C108 H10C 110.7 . . ?
C107 C108 H10D 110.7 . . ?
C107 C108 C112 105.3(15) . . ?
H10A C108 H10B 106.6 . . ?
H10C C108 H10D 108.8 . . ?
C109 C108 C107 122.6(12) . . ?
C109 C108 H10A 106.7 . . ?
C109 C108 H10B 106.7 . . ?
C112 C108 H10C 110.7 . . ?
C112 C108 H10D 110.7 . . ?
C108 C109 H109 98.1 . . ?
C108 C109 C110 120(3) . . ?
C108 C109 C111 118(3) . . ?
C110 C109 H109 98.1 . . ?
C110 C109 C111 116(3) . . ?
C111 C109 H109 98.1 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.4 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C108 C112 H112 112.9 . . ?
C113 C112 C108 103(3) . . ?
C113 C112 H112 112.9 . . ?
C113 C112 C114 105(2) . . ?
C114 C112 C108 110(2) . . ?
C114 C112 H112 112.9 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O39 C115 C107 115.6(6) . . ?
O40 C115 O39 126.9(6) . . ?
O40 C115 C107 117.4(6) . . ?
O41 C116 H11M 109.5 . . ?
O41 C116 H11N 109.5 . . ?
O41 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
O44 C117 H11P 109.5 . . ?
O44 C117 H11Q 109.5 . . ?
O44 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
O42 C118 H11S 109.5 . . ?
O42 C118 H11T 109.5 . . ?
O42 C118 H11U 109.4 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O42 C119 H11V 109.5 . . ?
O42 C119 H11W 109.5 . . ?
O42 C119 H11X 109.5 . . ?
H11V C119 H11W 109.5 . . ?
H11V C119 H11X 109.5 . . ?
H11W C119 H11X 109.5 . . ?
N9 C120 H12A 109.5 . . ?
N9 C120 H12B 109.4 . . ?
N9 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N9 C121 H12D 109.5 . . ?
N9 C121 H12E 109.5 . . ?
N9 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C136 N13 C137 120(3) . . ?
C136 N13 C138 122(3) . . ?
C137 N13 C138 118(3) . . ?
H13A C135 H13B 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C136 C135 H13A 109.4 . . ?
C136 C135 H13B 109.5 . . ?
C136 C135 H13C 109.5 . . ?
O48 C136 C135 132(3) . . ?
N13 C136 O48 117(3) . . ?
N13 C136 C135 111(3) . . ?
N13 C137 H13D 109.5 . . ?
N13 C137 H13E 109.5 . . ?
N13 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
N13 C138 H13G 109.5 . . ?
N13 C138 H13H 109.4 . . ?
N13 C138 H13I 109.4 . . ?
H13G C138 H13H 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C132 N12 C133 121.1(16) . . ?
C132 N12 C134 121.4(15) . . ?
C134 N12 C133 117.2(12) . . ?
H13J C131 H13K 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C132 C131 H13J 109.5 . . ?
C132 C131 H13K 109.5 . . ?
C132 C131 H13L 109.5 . . ?
O47 C132 C131 121.5(10) . . ?
N12 C132 O47 117.5(14) . . ?
N12 C132 C131 120.3(13) . . ?
N12 C133 H13M 109.5 . . ?
N12 C133 H13N 109.5 . . ?
N12 C133 H13O 109.5 . . ?
H13M C133 H13N 109.5 . . ?
H13M C133 H13O 109.5 . . ?
H13N C133 H13O 109.5 . . ?
N12 C134 H13P 109.5 . . ?
N12 C134 H13Q 109.4 . . ?
N12 C134 H13R 109.5 . . ?
H13P C134 H13Q 109.5 . . ?
H13P C134 H13R 109.5 . . ?
H13Q C134 H13R 109.5 . . ?
C124 N10 C125 115.6(19) . . ?
C124 N10 C126 122.1(19) . . ?
C125 N10 C126 120(2) . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C124 C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
C124 C123 H12I 109.5 . . ?
O45 C124 N10 123.4(15) . . ?
O45 C124 C123 116.8(14) . . ?
N10 C124 C123 119.7(15) . . ?
N10 C125 H12J 109.5 . . ?
N10 C125 H12K 109.5 . . ?
N10 C125 H12L 109.4 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
N10 C126 H12M 109.5 . . ?
N10 C126 H12N 109.5 . . ?
N10 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C128 N11 C129 119.5(13) . . ?
C128 N11 C130 132(2) . . ?
C129 N11 C130 107(2) . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C128 C127 H12P 109.5 . . ?
C128 C127 H12Q 109.5 . . ?
C128 C127 H12R 109.5 . . ?
O46 C128 N11 117.1(11) . . ?
O46 C128 C127 123.7(14) . . ?
N11 C128 C127 119.2(14) . . ?
N11 C129 H12S 109.5 . . ?
N11 C129 H12T 109.5 . . ?
N11 C129 H12U 109.5 . . ?
H12S C129 H12T 109.5 . . ?
H12S C129 H12U 109.5 . . ?
H12T C129 H12U 109.5 . . ?
N11 C130 H13S 109.5 . . ?
N11 C130 H13T 109.5 . . ?
N11 C130 H13U 109.5 . . ?
H13S C130 H13T 109.5 . . ?
H13S C130 H13U 109.5 . . ?
H13T C130 H13U 109.5 . . ?
C140 N14 C141 117.5(18) . . ?
C140 N14 C142 114(3) . . ?
C141 N14 C142 128(3) . . ?
H13V C139 H13W 109.5 . . ?
H13V C139 H13X 109.5 . . ?
H13W C139 H13X 109.5 . . ?
C140 C139 H13V 109.5 . . ?
C140 C139 H13W 109.5 . . ?
C140 C139 H13X 109.5 . . ?
O49 C140 N14 124.0(17) . . ?
O49 C140 C139 119(2) . . ?
N14 C140 C139 117(2) . . ?
N14 C141 H14A 109.5 . . ?
N14 C141 H14B 109.5 . . ?
N14 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
N14 C142 H14D 109.5 . . ?
N14 C142 H14E 109.5 . . ?
N14 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O10 C28 O9 5.6(9) . . . . ?
Cu1 O10 C28 C23 -177.9(5) . . . . ?
Cu1 O20 C56 O19 8.0(9) . . . . ?
Cu1 O20 C56 C51 -171.8(4) . . . . ?
Cu1 O30 C84 O29 7.4(9) . . . . ?
Cu1 O30 C84 C79 -176.2(4) . . . . ?
Cu1 O40 C115 O39 10.7(9) . . . . ?
Cu1 O40 C115 C107 -172.4(4) . . . . ?
Cu2 O9 C28 O10 4.6(9) . . . . ?
Cu2 O9 C28 C23 -171.9(5) . . . . ?
Cu2 O19 C56 O20 1.4(9) . . . . ?
Cu2 O19 C56 C51 -178.8(4) . . . . ?
Cu2 O29 C84 O30 2.1(9) . . . . ?
Cu2 O29 C84 C79 -174.2(4) . . . . ?
Cu2 O39 C115 O40 -0.4(9) . . . . ?
Cu2 O39 C115 C107 -177.3(4) . . . . ?
Cu3 O2 C1 O1 7.3(9) . . . . ?
Cu3 O2 C1 C2 -170.7(4) . . . . ?
Cu3 O12 C29 O11 3.5(12) . . . . ?
Cu3 O12 C29 C30 -170.5(6) . . . . ?
Cu3 O22 C57 O21 7.9(11) . . . . ?
Cu3 O22 C57 C58 -172.3(5) . . . . ?
Cu3 O32 C85 O31 1.8(9) . . . . ?
Cu3 O32 C85 C86 -173.7(4) . . . . ?
Cu4 O1 C1 O2 4.5(9) . . . . ?
Cu4 O1 C1 C2 -177.5(4) . . . . ?
Cu4 O11 C29 O12 7.4(12) . . . . ?
Cu4 O11 C29 C30 -178.8(6) . . . . ?
Cu4 O21 C57 O22 2.9(11) . . . . ?
Cu4 O21 C57 C58 -176.9(5) . . . . ?
Cu4 O31 C85 O32 10.7(9) . . . . ?
Cu4 O31 C85 C86 -173.8(4) . . . . ?
S1 C11 C12 C13 178.6(7) . . . . ?
S1 C16 C17 C18 176.3(7) . . . . ?
S2 C41 C42 C37 -179.3(5) . . . . ?
S2 C44 C45 C46 -179.6(8) . . . . ?
S3 C69 C70 C65 -179.7(5) . . . . ?
S3 C72 C73 C74 178.7(9) . . . . ?
S4 C97 C98 C93 179.7(5) . . . . ?
S4 C100 C101 C102 176.5(7) . . . . ?
O1 C1 C2 N1 148.7(6) . . . . ?
O1 C1 C2 C3 22.7(8) . . . . ?
O2 C1 C2 N1 -33.2(8) . . . . ?
O2 C1 C2 C3 -159.1(6) . . . . ?
O3 C8 C9 C10 -5.4(14) . . . . ?
O3 C8 C9 C14 174.7(8) . . . . ?
O4 C7 C14 C9 -175.0(8) . . . . ?
O4 C7 C14 C13 5.2(14) . . . . ?
O5 S1 C11 C10 -31.6(8) . . . . ?
O5 S1 C11 C12 153.3(7) . . . . ?
O5 S1 C16 C15 -167.8(6) . . . . ?
O5 S1 C16 C17 16.7(7) . . . . ?
O6 S1 C11 C10 -162.4(6) . . . . ?
O6 S1 C11 C12 22.5(8) . . . . ?
O6 S1 C16 C15 -34.3(7) . . . . ?
O6 S1 C16 C17 150.2(7) . . . . ?
O11 C29 C30 N3 144.5(9) . . . . ?
O11 C29 C30 C31 22.8(13) . . . . ?
O12 C29 C30 N3 -40.9(13) . . . . ?
O12 C29 C30 C31 -162.6(9) . . . . ?
O13 C35 C38 C37 -174.5(14) . . . . ?
O13 C35 C38 C39 5(2) . . . . ?
O14 C36 C37 C38 180.0(8) . . . . ?
O14 C36 C37 C42 1.1(12) . . . . ?
O15 S2 C41 C40 144.9(9) . . . . ?
O15 S2 C41 C42 -37.0(9) . . . . ?
O15 S2 C44 C43 -172.2(7) . . . . ?
O15 S2 C44 C45 11.3(11) . . . . ?
O16 S2 C41 C40 11.1(10) . . . . ?
O16 S2 C41 C42 -170.8(7) . . . . ?
O16 S2 C44 C43 -39.1(13) . . . . ?
O16 S2 C44 C45 144.4(12) . . . . ?
O21 C57 C58 N5 148.4(7) . . . . ?
O21 C57 C58 C59 21.8(10) . . . . ?
O22 C57 C58 N5 -31.4(10) . . . . ?
O22 C57 C58 C59 -158.0(8) . . . . ?
O23 C64 C65 C66 178.4(7) . . . . ?
O23 C64 C65 C70 -2.8(12) . . . . ?
O24 C63 C66 C65 -178.0(10) . . . . ?
O24 C63 C66 C67 2(2) . . . . ?
O25 S3 C69 C68 141.8(10) . . . . ?
O25 S3 C69 C70 -36.5(9) . . . . ?
O25 S3 C72 C71 -163.5(10) . . . . ?
O25 S3 C72 C73 15.6(12) . . . . ?
O26 S3 C69 C68 7.5(9) . . . . ?
O26 S3 C69 C70 -170.8(6) . . . . ?
O26 S3 C72 C71 -27.8(14) . . . . ?
O26 S3 C72 C73 151.3(12) . . . . ?
O31 C85 C86 N7 151.2(6) . . . . ?
O31 C85 C86 C87 24.8(8) . . . . ?
O32 C85 C86 N7 -32.8(8) . . . . ?
O32 C85 C86 C87 -159.3(6) . . . . ?
O33 C92 C93 C94 178.6(7) . . . . ?
O33 C92 C93 C98 0.7(11) . . . . ?
O34 C91 C94 C93 -175.5(8) . . . . ?
O34 C91 C94 C95 5.5(15) . . . . ?
O35 S4 C97 C96 143.1(7) . . . . ?
O35 S4 C97 C98 -38.3(8) . . . . ?
O35 S4 C100 C99 -167.9(5) . . . . ?
O35 S4 C100 C101 15.0(7) . . . . ?
O36 S4 C97 C96 12.1(7) . . . . ?
O36 S4 C97 C98 -169.3(6) . . . . ?
O36 S4 C100 C99 -34.6(7) . . . . ?
O36 S4 C100 C101 148.2(7) . . . . ?
N1 C2 C3 C4 61.9(8) . . . . ?
N1 C7 C14 C9 3.8(8) . . . . ?
N1 C7 C14 C13 -176.0(8) . . . . ?
N1 C8 C9 C10 176.4(7) . . . . ?
N1 C8 C9 C14 -3.4(8) . . . . ?
N2 C23 C24 C25 153.9(10) . . . . ?
N2 C23 C28 O9 -41.7(8) . . . . ?
N2 C23 C28 O10 141.4(6) . . . . ?
N3 C30 C31 C32 68.7(13) . . . . ?
N3 C35 C38 C37 3.1(12) . . . . ?
N3 C35 C38 C39 -177.7(10) . . . . ?
N3 C36 C37 C38 -0.5(8) . . . . ?
N3 C36 C37 C42 -179.4(7) . . . . ?
N4 C51 C52 C53 54.8(8) . . . . ?
N4 C51 C56 O19 -31.9(7) . . . . ?
N4 C51 C56 O20 148.0(5) . . . . ?
N5 C58 C59 C60 65.6(12) . . . . ?
N5 C63 C66 C65 3.7(9) . . . . ?
N5 C63 C66 C67 -176.4(12) . . . . ?
N5 C64 C65 C66 0.2(8) . . . . ?
N5 C64 C65 C70 179.0(6) . . . . ?
N6 C79 C80 C81 75.4(7) . . . . ?
N6 C79 C84 O29 -39.6(7) . . . . ?
N6 C79 C84 O30 143.6(5) . . . . ?
N7 C86 C87 C88 59.0(7) . . . . ?
N7 C91 C94 C93 2.4(7) . . . . ?
N7 C91 C94 C95 -176.7(8) . . . . ?
N7 C92 C93 C94 -3.6(6) . . . . ?
N7 C92 C93 C98 178.5(6) . . . . ?
N8 C107 C108 C109 60(2) . . . . ?
N8 C107 C108 C112 73.4(14) . . . . ?
N8 C107 C115 O39 -38.1(8) . . . . ?
N8 C107 C115 O40 144.7(6) . . . . ?
C1 C2 C3 C4 -174.2(6) . . . . ?
C2 N1 C7 O4 3.9(11) . . . . ?
C2 N1 C7 C14 -174.9(6) . . . . ?
C2 N1 C8 O3 -3.6(12) . . . . ?
C2 N1 C8 C9 174.6(6) . . . . ?
C2 C3 C4 C5 64.2(10) . . . . ?
C2 C3 C4 C6 -171.6(9) . . . . ?
C7 N1 C2 C1 110.0(7) . . . . ?
C7 N1 C2 C3 -123.2(7) . . . . ?
C7 N1 C8 O3 -172.2(8) . . . . ?
C7 N1 C8 C9 6.1(8) . . . . ?
C8 N1 C2 C1 -57.4(9) . . . . ?
C8 N1 C2 C3 69.5(8) . . . . ?
C8 N1 C7 O4 172.6(8) . . . . ?
C8 N1 C7 C14 -6.3(8) . . . . ?
C8 C9 C10 C11 -178.8(7) . . . . ?
C8 C9 C14 C7 -0.3(8) . . . . ?
C8 C9 C14 C13 179.5(7) . . . . ?
C9 C10 C11 S1 -177.7(5) . . . . ?
C9 C10 C11 C12 -2.7(12) . . . . ?
C10 C9 C14 C7 179.9(7) . . . . ?
C10 C9 C14 C13 -0.3(12) . . . . ?
C10 C11 C12 C13 3.7(14) . . . . ?
C11 S1 C16 C15 78.9(6) . . . . ?
C11 S1 C16 C17 -96.6(7) . . . . ?
C11 C12 C13 C14 -2.8(14) . . . . ?
C12 C13 C14 C7 -179.1(8) . . . . ?
C12 C13 C14 C9 1.1(13) . . . . ?
C14 C9 C10 C11 1.1(11) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C15 C20 C21 O8 1.5(12) . . . . ?
C15 C20 C21 N2 -177.7(7) . . . . ?
C16 S1 C11 C10 83.9(7) . . . . ?
C16 S1 C11 C12 -91.2(8) . . . . ?
C16 C15 C20 C19 1.1(10) . . . . ?
C16 C15 C20 C21 179.2(6) . . . . ?
C16 C17 C18 C19 -1.7(13) . . . . ?
C17 C18 C19 C20 2.3(12) . . . . ?
C17 C18 C19 C22 -175.7(7) . . . . ?
C18 C19 C20 C15 -2.1(11) . . . . ?
C18 C19 C20 C21 179.5(7) . . . . ?
C18 C19 C22 O7 1.3(14) . . . . ?
C18 C19 C22 N2 -179.0(8) . . . . ?
C19 C20 C21 O8 179.8(7) . . . . ?
C19 C20 C21 N2 0.6(7) . . . . ?
C20 C15 C16 S1 -175.9(5) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
C20 C19 C22 O7 -176.8(8) . . . . ?
C20 C19 C22 N2 2.9(8) . . . . ?
C21 N2 C22 O7 177.2(8) . . . . ?
C21 N2 C22 C19 -2.5(8) . . . . ?
C21 N2 C23 C24 76.0(9) . . . . ?
C21 N2 C23 C28 -51.2(9) . . . . ?
C22 N2 C21 O8 -177.9(7) . . . . ?
C22 N2 C21 C20 1.3(7) . . . . ?
C22 N2 C23 C24 -110.7(9) . . . . ?
C22 N2 C23 C28 122.1(7) . . . . ?
C22 C19 C20 C15 176.3(6) . . . . ?
C22 C19 C20 C21 -2.2(7) . . . . ?
C23 N2 C21 O8 -3.9(11) . . . . ?
C23 N2 C21 C20 175.2(6) . . . . ?
C23 N2 C22 O7 3.3(12) . . . . ?
C23 N2 C22 C19 -176.5(6) . . . . ?
C23 C24 C25 C26 -77.0(14) . . . . ?
C23 C24 C25 C27 162.1(16) . . . . ?
C24 C23 C28 O9 -166.6(7) . . . . ?
C24 C23 C28 O10 16.5(10) . . . . ?
C28 C23 C24 C25 -83.1(12) . . . . ?
C29 C30 C31 C32 -170.5(8) . . . . ?
C30 N3 C35 O13 1.5(18) . . . . ?
C30 N3 C35 C38 -176.4(8) . . . . ?
C30 N3 C36 O14 -5.8(14) . . . . ?
C30 N3 C36 C37 174.8(8) . . . . ?
C30 C31 C32 C33 -166.1(10) . . . . ?
C30 C31 C32 C34 68.6(13) . . . . ?
C35 N3 C30 C29 124.6(10) . . . . ?
C35 N3 C30 C31 -111.6(13) . . . . ?
C35 N3 C36 O14 -177.9(9) . . . . ?
C35 N3 C36 C37 2.6(9) . . . . ?
C35 C38 C39 C40 -177.9(11) . . . . ?
C36 N3 C30 C29 -47.4(14) . . . . ?
C36 N3 C30 C31 76.5(12) . . . . ?
C36 N3 C35 O13 174.1(13) . . . . ?
C36 N3 C35 C38 -3.7(11) . . . . ?
C36 C37 C38 C35 -1.8(11) . . . . ?
C36 C37 C38 C39 179.0(8) . . . . ?
C36 C37 C42 C41 -179.2(6) . . . . ?
C37 C38 C39 C40 1.3(14) . . . . ?
C38 C37 C42 C41 2.1(11) . . . . ?
C38 C39 C40 C41 -0.5(16) . . . . ?
C39 C40 C41 S2 178.6(8) . . . . ?
C39 C40 C41 C42 0.5(15) . . . . ?
C40 C41 C42 C37 -1.2(11) . . . . ?
C41 S2 C44 C43 75.1(9) . . . . ?
C41 S2 C44 C45 -101.4(10) . . . . ?
C42 C37 C38 C35 177.1(9) . . . . ?
C42 C37 C38 C39 -2.2(12) . . . . ?
C43 C44 C45 C46 4.0(17) . . . . ?
C43 C48 C49 O18 1.1(12) . . . . ?
C43 C48 C49 N4 179.9(7) . . . . ?
C44 S2 C41 C40 -100.5(9) . . . . ?
C44 S2 C41 C42 77.6(8) . . . . ?
C44 C43 C48 C47 1.3(11) . . . . ?
C44 C43 C48 C49 -178.1(7) . . . . ?
C44 C45 C46 C47 -3.0(15) . . . . ?
C45 C46 C47 C48 1.3(13) . . . . ?
C45 C46 C47 C50 -176.7(8) . . . . ?
C46 C47 C48 C43 -0.6(12) . . . . ?
C46 C47 C48 C49 178.9(7) . . . . ?
C46 C47 C50 O17 1.8(13) . . . . ?
C46 C47 C50 N4 -177.6(8) . . . . ?
C47 C48 C49 O18 -178.3(7) . . . . ?
C47 C48 C49 N4 0.4(7) . . . . ?
C48 C43 C44 S2 -179.3(6) . . . . ?
C48 C43 C44 C45 -2.9(14) . . . . ?
C48 C47 C50 O17 -176.4(7) . . . . ?
C48 C47 C50 N4 4.2(7) . . . . ?
C49 N4 C50 O17 176.5(7) . . . . ?
C49 N4 C50 C47 -4.0(7) . . . . ?
C49 N4 C51 C52 69.4(7) . . . . ?
C49 N4 C51 C56 -55.4(8) . . . . ?
C50 N4 C49 O18 -178.8(7) . . . . ?
C50 N4 C49 C48 2.4(7) . . . . ?
C50 N4 C51 C52 -115.6(6) . . . . ?
C50 N4 C51 C56 119.7(6) . . . . ?
C50 C47 C48 C43 177.7(6) . . . . ?
C50 C47 C48 C49 -2.8(8) . . . . ?
C51 N4 C49 O18 -3.3(10) . . . . ?
C51 N4 C49 C48 178.0(5) . . . . ?
C51 N4 C50 O17 1.1(11) . . . . ?
C51 N4 C50 C47 -179.5(6) . . . . ?
C51 C52 C53 C54 64.5(9) . . . . ?
C51 C52 C53 C55 -174.2(9) . . . . ?
C52 C51 C56 O19 -154.7(6) . . . . ?
C52 C51 C56 O20 25.1(8) . . . . ?
C56 C51 C52 C53 177.0(6) . . . . ?
C57 C58 C59 C60 -169.6(9) . . . . ?
C58 N5 C63 O24 5.7(14) . . . . ?
C58 N5 C63 C66 -175.9(6) . . . . ?
C58 N5 C64 O23 -4.0(11) . . . . ?
C58 N5 C64 C65 174.3(6) . . . . ?
C58 C59 C60 C61 -167.8(13) . . . . ?
C58 C59 C60 C62 63.8(15) . . . . ?
C63 N5 C58 C57 115.9(8) . . . . ?
C63 N5 C58 C59 -115.6(9) . . . . ?
C63 N5 C64 O23 -176.0(7) . . . . ?
C63 N5 C64 C65 2.3(8) . . . . ?
C63 C66 C67 C68 -177.2(11) . . . . ?
C64 N5 C58 C57 -55.3(9) . . . . ?
C64 N5 C58 C59 73.2(9) . . . . ?
C64 N5 C63 O24 178.0(9) . . . . ?
C64 N5 C63 C66 -3.7(9) . . . . ?
C64 C65 C66 C63 -2.4(9) . . . . ?
C64 C65 C66 C67 177.6(10) . . . . ?
C64 C65 C70 C69 -179.6(7) . . . . ?
C65 C66 C67 C68 2.7(19) . . . . ?
C66 C65 C70 C69 -0.9(10) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C67 C68 C69 S3 -179.1(10) . . . . ?
C67 C68 C69 C70 -1.3(18) . . . . ?
C68 C69 C70 C65 2.5(14) . . . . ?
C69 S3 C72 C71 83.2(11) . . . . ?
C69 S3 C72 C73 -97.7(12) . . . . ?
C70 C65 C66 C63 178.6(7) . . . . ?
C70 C65 C66 C67 -1.3(13) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C71 C76 C77 O28 1.2(13) . . . . ?
C71 C76 C77 N6 -179.6(8) . . . . ?
C72 S3 C69 C68 -104.7(9) . . . . ?
C72 S3 C69 C70 77.0(8) . . . . ?
C72 C71 C76 C75 -0.5(14) . . . . ?
C72 C71 C76 C77 179.1(9) . . . . ?
C72 C73 C74 C75 1.5(18) . . . . ?
C73 C74 C75 C76 -0.4(16) . . . . ?
C73 C74 C75 C78 -176.7(10) . . . . ?
C74 C75 C76 C71 -0.1(14) . . . . ?
C74 C75 C76 C77 -179.8(9) . . . . ?
C74 C75 C78 O27 0.1(16) . . . . ?
C74 C75 C78 N6 -178.8(10) . . . . ?
C75 C76 C77 O28 -179.1(8) . . . . ?
C75 C76 C77 N6 0.1(8) . . . . ?
C76 C71 C72 S3 -179.3(7) . . . . ?
C76 C71 C72 C73 1.6(17) . . . . ?
C76 C75 C78 O27 -176.5(9) . . . . ?
C76 C75 C78 N6 4.5(8) . . . . ?
C77 N6 C78 O27 176.3(8) . . . . ?
C77 N6 C78 C75 -4.7(8) . . . . ?
C77 N6 C79 C80 79.8(7) . . . . ?
C77 N6 C79 C84 -48.6(7) . . . . ?
C78 N6 C77 O28 -177.7(7) . . . . ?
C78 N6 C77 C76 3.0(7) . . . . ?
C78 N6 C79 C80 -109.9(7) . . . . ?
C78 N6 C79 C84 121.8(6) . . . . ?
C78 C75 C76 C71 176.9(7) . . . . ?
C78 C75 C76 C77 -2.8(9) . . . . ?
C79 N6 C77 O28 -6.3(10) . . . . ?
C79 N6 C77 C76 174.5(5) . . . . ?
C79 N6 C78 O27 5.1(11) . . . . ?
C79 N6 C78 C75 -175.8(6) . . . . ?
C79 C80 C81 C82 66.5(10) . . . . ?
C79 C80 C81 C83 -169.7(7) . . . . ?
C80 C79 C84 O29 -166.6(5) . . . . ?
C80 C79 C84 O30 16.6(8) . . . . ?
C84 C79 C80 C81 -159.7(6) . . . . ?
C85 C86 C87 C88 -175.5(5) . . . . ?
C86 N7 C91 O34 -0.9(11) . . . . ?
C86 N7 C91 C94 -178.8(5) . . . . ?
C86 N7 C92 O33 -2.8(10) . . . . ?
C86 N7 C92 C93 179.3(5) . . . . ?
C86 C87 C88 C89 -177.4(6) . . . . ?
C86 C87 C88 C90 60.5(7) . . . . ?
C91 N7 C86 C85 117.1(6) . . . . ?
C91 N7 C86 C87 -115.3(7) . . . . ?
C91 N7 C92 O33 -176.8(6) . . . . ?
C91 N7 C92 C93 5.3(7) . . . . ?
C91 C94 C95 C96 -179.2(8) . . . . ?
C92 N7 C86 C85 -56.2(7) . . . . ?
C92 N7 C86 C87 71.4(7) . . . . ?
C92 N7 C91 O34 173.1(7) . . . . ?
C92 N7 C91 C94 -4.9(7) . . . . ?
C92 C93 C94 C91 0.8(7) . . . . ?
C92 C93 C94 C95 180.0(7) . . . . ?
C92 C93 C98 C97 179.4(6) . . . . ?
C93 C94 C95 C96 1.8(13) . . . . ?
C94 C93 C98 C97 1.8(10) . . . . ?
C94 C95 C96 C97 -1.7(14) . . . . ?
C95 C96 C97 S4 -179.7(7) . . . . ?
C95 C96 C97 C98 1.7(13) . . . . ?
C96 C97 C98 C93 -1.7(11) . . . . ?
C97 S4 C100 C99 78.4(6) . . . . ?
C97 S4 C100 C101 -98.7(7) . . . . ?
C98 C93 C94 C91 178.9(6) . . . . ?
C98 C93 C94 C95 -1.9(11) . . . . ?
C99 C100 C101 C102 -0.4(13) . . . . ?
C99 C104 C105 O38 -0.3(9) . . . . ?
C99 C104 C105 N8 -179.9(5) . . . . ?
C100 S4 C97 C96 -102.1(7) . . . . ?
C100 S4 C97 C98 76.6(6) . . . . ?
C100 C99 C104 C103 0.8(8) . . . . ?
C100 C99 C104 C105 -179.1(5) . . . . ?
C100 C101 C102 C103 -0.3(14) . . . . ?
C101 C102 C103 C104 1.3(13) . . . . ?
C101 C102 C103 C106 -178.6(8) . . . . ?
C102 C103 C104 C99 -1.6(10) . . . . ?
C102 C103 C104 C105 178.3(7) . . . . ?
C102 C103 C106 O37 5.2(14) . . . . ?
C102 C103 C106 N8 -177.4(8) . . . . ?
C103 C104 C105 O38 179.8(6) . . . . ?
C103 C104 C105 N8 0.2(6) . . . . ?
C104 C99 C100 S4 -176.7(4) . . . . ?
C104 C99 C100 C101 0.2(9) . . . . ?
C104 C103 C106 O37 -174.7(8) . . . . ?
C104 C103 C106 N8 2.6(7) . . . . ?
C105 N8 C106 O37 175.0(7) . . . . ?
C105 N8 C106 C103 -2.5(7) . . . . ?
C105 N8 C107 C108 73.4(8) . . . . ?
C105 N8 C107 C115 -52.7(8) . . . . ?
C106 N8 C105 O38 -178.1(6) . . . . ?
C106 N8 C105 C104 1.5(6) . . . . ?
C106 N8 C107 C108 -111.7(8) . . . . ?
C106 N8 C107 C115 122.2(7) . . . . ?
C106 C103 C104 C99 178.3(5) . . . . ?
C106 C103 C104 C105 -1.8(7) . . . . ?
C107 N8 C105 O38 -2.6(9) . . . . ?
C107 N8 C105 C104 177.0(5) . . . . ?
C107 N8 C106 O37 -0.5(11) . . . . ?
C107 N8 C106 C103 -178.0(6) . . . . ?
C107 C108 C109 C110 36(5) . . . . ?
C107 C108 C109 C111 -172(2) . . . . ?
C107 C108 C112 C113 -168.1(18) . . . . ?
C107 C108 C112 C114 81(2) . . . . ?
C108 C107 C115 O39 -163.1(6) . . . . ?
C108 C107 C115 O40 19.7(9) . . . . ?
C115 C107 C108 C109 -176(2) . . . . ?
C115 C107 C108 C112 -162.8(14) . . . . ?
C137 N13 C136 O48 10(4) . . . . ?
C137 N13 C136 C135 -173(2) . . . . ?
C138 N13 C136 O48 -171(2) . . . . ?
C138 N13 C136 C135 6(3) . . . . ?
C133 N12 C132 O47 177.7(16) . . . . ?
C133 N12 C132 C131 7(2) . . . . ?
C134 N12 C132 O47 -9(3) . . . . ?
C134 N12 C132 C131 -179.7(17) . . . . ?
C125 N10 C124 O45 10(3) . . . . ?
C125 N10 C124 C123 -175(2) . . . . ?
C126 N10 C124 O45 174.3(18) . . . . ?
C126 N10 C124 C123 -10(2) . . . . ?
C129 N11 C128 O46 -175.2(15) . . . . ?
C129 N11 C128 C127 7(2) . . . . ?
C130 N11 C128 O46 -14(3) . . . . ?
C130 N11 C128 C127 168(2) . . . . ?
C141 N14 C140 O49 -9(3) . . . . ?
C141 N14 C140 C139 171.4(17) . . . . ?
C142 N14 C140 O49 175.8(18) . . . . ?
C142 N14 C140 C139 -3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dmso_sq
_database_code_depnum_ccdc_archive 'CCDC 1422159'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-09-25 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         'C116 H108 D12 Cu4 N8 O44 S6, 2(C2 D6 O S)'
_chemical_formula_sum            'C120 H108 Cu4 D24 N8 O46 S8'
_chemical_formula_weight         2957.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3290 1.2590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.638(3)
_cell_length_b                   15.8320(6)
_cell_length_c                   18.4820(19)
_cell_angle_alpha                72.648(7)
_cell_angle_beta                 65.229(3)
_cell_angle_gamma                89.532(12)
_cell_volume                     3929.5(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    101474
_cell_measurement_theta_min      1.456
_cell_measurement_theta_max      27.960

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101474
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         27.960
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             36907
_reflns_number_gt                30085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.978

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+1.4427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 12502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         36907
_refine_ls_number_parameters     1808
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2555
_refine_ls_wR_factor_gt          0.2378
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.275 0.813 0.264 312 97 ' '
2 0.091 0.401 0.623 28 3 ' '
3 0.275 0.399 0.897 134 48 ' '
4 0.545 0.278 0.314 16 2 ' '
5 0.676 0.324 0.213 6 1 ' '
6 0.722 0.202 0.534 27 3 ' '
7 0.715 0.041 0.705 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Voids 2 and 6 are within the cage, all others are between cages.
2 + 6 calculate to approx. 3 DMSO molecules or 18 water molecules.
Concordant analysis difficult to obtain with certainty.
;

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 0.80764(5) 0.07430(5) 0.95091(5) 0.0496(2) Uani 1 1 d . . . . .
Cu2 Cu 0.85330(6) 0.16416(6) 0.79058(6) 0.0545(2) Uani 1 1 d . . . . .
Cu3 Cu 0.98336(9) 0.40189(7) 0.35531(6) 0.0686(3) Uani 1 1 d . . . . .
Cu4 Cu 1.02982(6) 0.49175(6) 0.19464(5) 0.0528(2) Uani 1 1 d . . . . .
S1 S 0.5855(3) 0.6473(2) 0.70689(19) 0.0891(9) Uani 1 1 d . . . . .
S2 S 0.4866(2) 0.0124(5) 0.5930(2) 0.136(2) Uani 1 1 d . . . . .
S3 S 1.24569(17) -0.09008(14) 0.43526(14) 0.0649(5) Uani 1 1 d . . . . .
S4 S 1.36171(17) 0.56328(19) 0.54227(17) 0.0764(6) Uani 1 1 d . . . . .
S5A S 0.9780(7) 0.1512(6) 0.6008(5) 0.109(3) Uani 0.469(8) 1 d D U P A 1
S5B S 0.8219(8) 0.3396(7) 0.6786(5) 0.142(4) Uani 0.531(8) 1 d D U P A 2
S6A S 0.8417(9) 0.4098(7) 0.5354(6) 0.135(4) Uani 0.469(8) 1 d D U P A 1
S6B S 1.0257(6) 0.2249(4) 0.4745(3) 0.0933(19) Uani 0.531(8) 1 d D U P A 2
O1 O 0.8419(5) 0.1957(5) 0.9514(5) 0.0727(18) Uani 1 1 d . . . . .
O2 O 0.8631(6) 0.2708(5) 0.8182(6) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.6880(8) 0.3525(8) 0.9138(6) 0.104(3) Uani 1 1 d . . . . .
O4 O 0.9861(8) 0.5241(7) 0.7532(10) 0.126(4) Uani 1 1 d . . . . .
O5 O 0.4992(7) 0.6192(7) 0.7841(5) 0.099(3) Uani 1 1 d . . . . .
O6 O 0.6103(10) 0.7397(6) 0.6581(7) 0.118(4) Uani 1 1 d . . . . .
O7 O 0.5723(6) 0.3692(7) 0.4906(7) 0.103(3) Uani 1 1 d . . . . .
O8 O 0.7864(6) 0.6169(8) 0.3738(6) 0.108(3) Uani 1 1 d . . . . .
O9 O 0.8554(6) 0.4279(7) 0.3726(6) 0.097(3) Uani 1 1 d . . . . .
O10 O 0.8933(5) 0.4877(6) 0.2333(5) 0.079(2) Uani 1 1 d . . . . .
O11 O 0.9429(4) 0.0568(3) 0.9093(3) 0.0502(11) Uani 1 1 d . . . . .
O12 O 0.9817(4) 0.1501(4) 0.7770(4) 0.0582(12) Uani 1 1 d . . . . .
O13 O 1.2279(6) 0.1136(5) 0.6315(4) 0.084(2) Uani 1 1 d . . . . .
O14 O 1.1159(6) 0.2605(5) 0.8255(4) 0.088(2) Uani 1 1 d . . . . .
O15 O 1.3573(6) 0.5849(5) 0.6118(6) 0.093(2) Uani 1 1 d . . . . .
O16 O 1.4481(5) 0.5862(6) 0.4666(6) 0.100(3) Uani 1 1 d . . . . .
O17 O 1.2194(9) 0.6200(7) 0.2920(6) 0.113(3) Uani 1 1 d . . . . .
O18 O 0.9664(10) 0.6941(8) 0.4879(9) 0.137(5) Uani 1 1 d . . . . .
O19 O 1.0120(5) 0.5202(6) 0.3613(5) 0.078(2) Uani 1 1 d . . . . .
O20 O 1.0297(6) 0.5948(5) 0.2332(5) 0.0742(18) Uani 1 1 d . . . . .
O21 O 0.7825(4) -0.0286(4) 0.9189(3) 0.0529(11) Uani 1 1 d . . . . .
O22 O 0.8408(5) 0.0471(4) 0.7792(4) 0.0617(14) Uani 1 1 d . . . . .
O23 O 0.9919(4) -0.0837(5) 0.7700(4) 0.0650(13) Uani 1 1 d . . . . .
O24 O 0.7665(5) -0.1260(5) 0.6821(5) 0.0768(17) Uani 1 1 d . . . . .
O25 O 1.2978(5) -0.1310(5) 0.4802(5) 0.0796(18) Uani 1 1 d . . . . .
O26 O 1.2492(7) -0.1154(5) 0.3660(4) 0.087(2) Uani 1 1 d . . . . .
O27 O 1.3641(5) 0.3616(4) 0.3391(4) 0.0716(16) Uani 1 1 d . . . . .
O28 O 1.2010(5) 0.2485(4) 0.2267(4) 0.0663(14) Uani 1 1 d . . . . .
O29 O 1.1606(5) 0.4791(4) 0.1841(4) 0.0601(13) Uani 1 1 d . . . . .
O30 O 1.1169(6) 0.3887(4) 0.3155(4) 0.0688(16) Uani 1 1 d . . . . .
O31 O 0.6799(5) 0.1057(6) 0.9661(5) 0.077(2) Uani 1 1 d . . . . .
O32 O 0.7170(5) 0.1658(5) 0.8287(6) 0.0727(18) Uani 1 1 d . . . . .
O33 O 0.5661(6) 0.0041(5) 0.8746(5) 0.0796(18) Uani 1 1 d . . . . .
O34 O 0.4979(16) 0.2882(8) 0.8117(17) 0.217(11) Uani 1 1 d . . . . .
O35 O 0.4575(7) -0.0857(13) 0.6478(8) 0.169(7) Uani 1 1 d . . . . .
O36 O 0.4374(6) 0.0562(18) 0.5479(7) 0.238(12) Uani 1 1 d . . . . .
O37 O 0.9674(5) 0.0448(5) 0.3587(4) 0.0752(17) Uani 1 1 d . . . . .
O38 O 0.7857(6) 0.2538(6) 0.2941(5) 0.088(2) Uani 1 1 d . . . . .
O39 O 0.9624(6) 0.3000(5) 0.3232(4) 0.0784(19) Uani 1 1 d . . . . .
O40 O 1.0240(5) 0.3737(4) 0.1832(4) 0.0647(14) Uani 1 1 d . . . . .
O41 O 0.7574(6) 0.0036(8) 1.0804(5) 0.100(3) Uani 1 1 d D . . . .
H41A H 0.8049 -0.0073 1.0953 0.150 Uiso 1 1 d DR U . . .
H41B H 0.7366 -0.0548 1.0972 0.150 Uiso 1 1 d DR U . . .
O42 O 1.0693(6) 0.5712(5) 0.0679(5) 0.0766(18) Uani 1 1 d . . . . .
H42A H 1.0365 0.6164 0.0595 0.115 Uiso 1 1 d R U . . .
H42B H 1.0695 0.5435 0.0319 0.115 Uiso 1 1 d R U . . .
O43A O 0.907(2) 0.3504(18) 0.4874(12) 0.123(8) Uani 0.469(8) 1 d . U P A 1
O43B O 0.8689(17) 0.2601(14) 0.6808(9) 0.132(8) Uani 0.531(8) 1 d . U P A 2
O44A O 0.9144(19) 0.2135(13) 0.6524(8) 0.113(8) Uani 0.469(8) 1 d . U P A 1
O44B O 0.9634(15) 0.3033(10) 0.4777(7) 0.099(5) Uani 0.531(8) 1 d . U P A 2
N1 N 0.8407(9) 0.4241(6) 0.8537(10) 0.108(4) Uani 1 1 d . U . . .
N2 N 0.6867(6) 0.4917(8) 0.4109(6) 0.095(3) Uani 1 1 d . . . . .
N3 N 1.1654(4) 0.1656(5) 0.7454(4) 0.0579(14) Uani 1 1 d . . . . .
N4 N 1.0779(10) 0.6608(7) 0.3792(8) 0.105(4) Uani 1 1 d . . . . .
N5 N 0.8601(4) -0.1077(4) 0.7471(4) 0.0528(13) Uani 1 1 d . . . . .
N6 N 1.2867(5) 0.3267(4) 0.2679(4) 0.0568(14) Uani 1 1 d . . . . .
N7 N 0.5316(6) 0.1458(6) 0.8628(6) 0.077(2) Uani 1 1 d . . . . .
N8 N 0.8960(4) 0.1576(4) 0.3041(4) 0.0536(13) Uani 1 1 d . . . . .
C1 C 0.8598(8) 0.2659(7) 0.8855(10) 0.086(3) Uani 1 1 d . . . . .
C2 C 0.8873(10) 0.3558(7) 0.8933(9) 0.086(3) Uani 1 1 d . . . . .
H2 H 0.9578 0.3727 0.8614 0.104 Uiso 1 1 calc R U . . .
C3 C 0.8564(11) 0.3571(8) 0.9824(9) 0.092(3) Uani 1 1 d . . . . .
H3A H 0.8767 0.3052 1.0140 0.110 Uiso 1 1 calc R U . . .
H3B H 0.7862 0.3515 1.0110 0.110 Uiso 1 1 calc R U . . .
C41 C 1.3591(7) 0.4008(8) 0.5162(6) 0.073(2) Uani 1 1 d . . . . .
H41 H 1.4033 0.4330 0.4601 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8997(12) 0.4451(10) 0.9839(10) 0.118(4) Uani 1 1 d D U . . .
H4 H 0.8852 0.4964 0.9456 0.142 Uiso 1 1 calc R U . . .
C5 C 0.8444(19) 0.4470(11) 1.0721(12) 0.150(7) Uani 1 1 d D U . . .
H5A H 0.7764 0.4422 1.0863 0.225 Uiso 1 1 calc R U . . .
H5B H 0.8562 0.3968 1.1114 0.225 Uiso 1 1 calc R U . . .
H5C H 0.8644 0.5033 1.0760 0.225 Uiso 1 1 calc R U . . .
C6 C 1.0076(15) 0.4519(13) 0.9500(15) 0.154(6) Uani 1 1 d D U . . .
H6A H 1.0353 0.4500 0.8923 0.230 Uiso 1 1 calc R U . . .
H6B H 1.0325 0.5084 0.9503 0.230 Uiso 1 1 calc R U . . .
H6C H 1.0243 0.4019 0.9857 0.230 Uiso 1 1 calc R U . . .
C7 C 0.7487(10) 0.4154(8) 0.8644(9) 0.084(3) Uani 1 1 d D . . . .
C8 C 0.8984(11) 0.5030(8) 0.7824(13) 0.110(5) Uani 1 1 d . U . . .
C9 C 0.8297(9) 0.5515(7) 0.7568(9) 0.085(3) Uani 1 1 d . U . . .
C10 C 0.7412(8) 0.5003(7) 0.8051(7) 0.075(3) Uani 1 1 d D . . . .
C11 C 0.6633(8) 0.5246(9) 0.7922(6) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.6037 0.4874 0.8214 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6790(8) 0.6107(7) 0.7311(6) 0.072(2) Uani 1 1 d . . . . .
C13 C 0.7630(9) 0.6632(9) 0.6864(9) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.7692 0.7196 0.6462 0.104 Uiso 1 1 calc R U . . .
C14 C 0.8419(11) 0.6334(8) 0.7001(11) 0.103(4) Uani 1 1 d . . . . .
H14 H 0.9020 0.6696 0.6705 0.124 Uiso 1 1 calc R U . . .
C15 C 0.6569(9) 0.6151(8) 0.5585(7) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.7002 0.6683 0.5354 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5863(8) 0.5854(8) 0.6422(6) 0.078(3) Uani 1 1 d . . . . .
C17 C 0.5219(9) 0.5099(9) 0.6772(7) 0.085(3) Uani 1 1 d . . . . .
H17 H 0.4772 0.4938 0.7347 0.102 Uiso 1 1 calc R U . . .
C18 C 0.5211(10) 0.4579(10) 0.6313(7) 0.099(4) Uani 1 1 d . . . . .
H18 H 0.4753 0.4065 0.6544 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5915(6) 0.4838(8) 0.5474(6) 0.074(2) Uani 1 1 d . . . . .
C20 C 0.6574(7) 0.5580(7) 0.5116(6) 0.073(2) Uani 1 1 d . . . . .
C21 C 0.7179(8) 0.5654(11) 0.4252(8) 0.100(4) Uani 1 1 d . . . . .
C22 C 0.6108(7) 0.4375(8) 0.4843(8) 0.081(3) Uani 1 1 d . . . . .
C23 C 0.7310(8) 0.4711(13) 0.3318(8) 0.127(6) Uani 1 1 d D U . . .
H23 H 0.6981 0.4126 0.3404 0.152 Uiso 1 1 calc R U . . .
C24 C 0.7159(9) 0.5429(16) 0.2633(9) 0.153(7) Uani 1 1 d D U . . .
H24A H 0.7434 0.5261 0.2114 0.184 Uiso 1 1 calc R U . . .
H24B H 0.7535 0.5995 0.2514 0.184 Uiso 1 1 calc R U . . .
C25A C 0.6142(13) 0.562(2) 0.2791(17) 0.232(11) Uani 1 1 d D U . . .
H25A H 0.5808 0.5733 0.3341 0.278 Uiso 1 1 calc R U . . .
C26A C 0.574(2) 0.474(3) 0.284(2) 0.279(14) Uani 1 1 d D U . . .
H26A H 0.5749 0.4265 0.3317 0.418 Uiso 1 1 calc R U . . .
H26B H 0.5083 0.4759 0.2908 0.418 Uiso 1 1 calc R U . . .
H26C H 0.6123 0.4608 0.2316 0.418 Uiso 1 1 calc R U . . .
C27A C 0.617(2) 0.642(3) 0.2069(19) 0.252(12) Uani 1 1 d D U . . .
H27A H 0.6442 0.6964 0.2089 0.378 Uiso 1 1 calc R U . . .
H27B H 0.6565 0.6329 0.1531 0.378 Uiso 1 1 calc R U . . .
H27C H 0.5525 0.6481 0.2124 0.378 Uiso 1 1 calc R U . . .
C28 C 0.8345(8) 0.4609(10) 0.3127(9) 0.091(4) Uani 1 1 d . . . . .
C29 C 1.0004(5) 0.0990(5) 0.8346(5) 0.0535(16) Uani 1 1 d . . . . .
C30 C 1.1061(6) 0.0844(6) 0.8079(6) 0.0614(18) Uani 1 1 d . . . . .
H30 H 1.1172 0.0379 0.7795 0.074 Uiso 1 1 calc R U . . .
C31 C 1.1339(6) 0.0506(6) 0.8799(7) 0.069(2) Uani 1 1 d . . . . .
H31A H 1.0875 -0.0015 0.9235 0.083 Uiso 1 1 calc R U . . .
H31B H 1.1302 0.0979 0.9056 0.083 Uiso 1 1 calc R U . . .
C32 C 1.2335(7) 0.0235(8) 0.8532(8) 0.078(2) Uani 1 1 d . . . . .
H32 H 1.2794 0.0770 0.8096 0.094 Uiso 1 1 calc R U . . .
C33 C 1.2566(8) -0.0029(12) 0.9281(10) 0.108(4) Uani 1 1 d . . . . .
H33A H 1.2476 0.0458 0.9522 0.162 Uiso 1 1 calc R U . . .
H33B H 1.2144 -0.0569 0.9708 0.162 Uiso 1 1 calc R U . . .
H33C H 1.3228 -0.0145 0.9099 0.162 Uiso 1 1 calc R U . . .
C34 C 1.2468(9) -0.0500(10) 0.8154(10) 0.102(4) Uani 1 1 d . . . . .
H34A H 1.3010 -0.0793 0.8191 0.152 Uiso 1 1 calc R U . . .
H34B H 1.2589 -0.0250 0.7561 0.152 Uiso 1 1 calc R U . . .
H34C H 1.1892 -0.0938 0.8461 0.152 Uiso 1 1 calc R U . . .
C35 C 1.1647(6) 0.2475(6) 0.7595(5) 0.0611(18) Uani 1 1 d . . . . .
C36 C 1.2202(5) 0.1743(5) 0.6608(5) 0.0545(15) Uani 1 1 d . . . . .
C37 C 1.2670(5) 0.2694(6) 0.6186(5) 0.0575(16) Uani 1 1 d . . . . .
C38 C 1.2341(5) 0.3130(5) 0.6777(5) 0.0534(14) Uani 1 1 d . . . . .
C39 C 1.2614(6) 0.4030(6) 0.6570(5) 0.0612(17) Uani 1 1 d . . . . .
H39 H 1.2368 0.4339 0.6968 0.073 Uiso 1 1 calc R U . . .
C40 C 1.3265(5) 0.4447(6) 0.5752(5) 0.0607(17) Uani 1 1 d . . . . .
C42 C 1.3292(7) 0.3112(7) 0.5365(5) 0.076(3) Uani 1 1 d . . . . .
H42 H 1.3505 0.2809 0.4960 0.091 Uiso 1 1 calc R U . . .
C43 C 1.2708(7) 0.6051(6) 0.4392(5) 0.070(2) Uani 1 1 d . . . . .
H43 H 1.3229 0.5888 0.3980 0.084 Uiso 1 1 calc R U . . .
C44 C 1.2701(6) 0.6049(6) 0.5165(5) 0.0631(18) Uani 1 1 d . . . . .
C45 C 1.1950(8) 0.6306(6) 0.5739(6) 0.071(2) Uani 1 1 d . . . . .
H45 H 1.1968 0.6304 0.6248 0.085 Uiso 1 1 calc R U . . .
C46 C 1.1182(9) 0.6565(7) 0.5611(7) 0.080(3) Uani 1 1 d . . . . .
H46 H 1.0673 0.6754 0.6009 0.096 Uiso 1 1 calc R U . . .
C47 C 1.1176(8) 0.6538(6) 0.4859(7) 0.072(2) Uani 1 1 d . . . . .
C48 C 1.1926(8) 0.6298(6) 0.4273(6) 0.069(2) Uani 1 1 d . . . . .
C49 C 1.1692(11) 0.6344(8) 0.3563(8) 0.089(3) Uani 1 1 d . . . . .
C50 C 1.0418(11) 0.6719(9) 0.4556(10) 0.097(4) Uani 1 1 d . . . . .
C51 C 1.0304(15) 0.6734(9) 0.3253(12) 0.128(6) Uani 1 1 d . U . . .
H51 H 0.9637 0.6819 0.3595 0.153 Uiso 1 1 calc R U . B 1
C52 C 1.071(2) 0.7550(11) 0.2483(15) 0.166(9) Uani 1 1 d D U . C 1
H52A H 1.0473 0.7523 0.2070 0.199 Uiso 1 1 calc R U . C 1
H52B H 1.1413 0.7616 0.2210 0.199 Uiso 1 1 calc R U . C 1
C53 C 1.034(2) 0.8349(13) 0.284(2) 0.227(14) Uani 1 1 d D U . C 1
H53 H 1.0648 0.8397 0.3209 0.272 Uiso 1 1 calc R U . C 1
C54 C 0.929(3) 0.839(2) 0.329(4) 0.41(5) Uani 1 1 d D U . C 1
H54A H 0.8992 0.7870 0.3798 0.609 Uiso 1 1 calc R U . C 1
H54B H 0.9193 0.8938 0.3445 0.609 Uiso 1 1 calc R U . C 1
H54C H 0.8992 0.8398 0.2912 0.609 Uiso 1 1 calc R U . C 1
C55 C 1.066(2) 0.9168(12) 0.211(2) 0.277(19) Uani 1 1 d D U . C 1
H55A H 1.1345 0.9213 0.1766 0.415 Uiso 1 1 calc R U . C 1
H55B H 1.0323 0.9149 0.1770 0.415 Uiso 1 1 calc R U . C 1
H55C H 1.0524 0.9688 0.2302 0.415 Uiso 1 1 calc R U . C 1
C56 C 1.0236(8) 0.5880(7) 0.3057(7) 0.074(3) Uani 1 1 d . . . . .
C57 C 0.8055(5) -0.0224(6) 0.8435(5) 0.0560(17) Uani 1 1 d . . . . .
C58 C 0.7859(6) -0.1078(6) 0.8282(6) 0.0620(19) Uani 1 1 d . . . . .
H58 H 0.7247 -0.1056 0.8231 0.074 Uiso 1 1 calc R U . . .
C59 C 0.7750(7) -0.1917(6) 0.8958(6) 0.068(2) Uani 1 1 d . . . . .
H59A H 0.7301 -0.1857 0.9503 0.081 Uiso 1 1 calc R U . . .
H59B H 0.8373 -0.1983 0.8973 0.081 Uiso 1 1 calc R U . . .
C60 C 0.7400(7) -0.2779(6) 0.8889(7) 0.076(2) Uani 1 1 d . . . . .
H60 H 0.7838 -0.2808 0.8320 0.092 Uiso 1 1 calc R U . . .
C61 C 0.7419(11) -0.3594(8) 0.9505(10) 0.104(4) Uani 1 1 d . . . . .
H61A H 0.8057 -0.3602 0.9481 0.155 Uiso 1 1 calc R U . . .
H61B H 0.6957 -0.3616 1.0070 0.155 Uiso 1 1 calc R U . . .
H61C H 0.7257 -0.4112 0.9378 0.155 Uiso 1 1 calc R U . . .
C62 C 0.6410(8) -0.2772(8) 0.8929(8) 0.090(3) Uani 1 1 d . . . . .
H62A H 0.5992 -0.2584 0.9405 0.135 Uiso 1 1 calc R U . . .
H62B H 0.6159 -0.3373 0.9005 0.135 Uiso 1 1 calc R U . . .
H62C H 0.6440 -0.2354 0.8404 0.135 Uiso 1 1 calc R U . . .
C63 C 0.9596(5) -0.0949(5) 0.7241(5) 0.0536(15) Uani 1 1 d . . . . .
C64 C 0.8425(5) -0.1167(5) 0.6802(5) 0.0545(15) Uani 1 1 d D . . . .
C65 C 0.9379(6) -0.1139(5) 0.6121(5) 0.0607(17) Uani 1 1 d D . . . .
C66 C 0.9623(8) -0.1236(7) 0.5347(7) 0.076(2) Uani 1 1 d . . . . .
H66 H 0.9148 -0.1358 0.5185 0.091 Uiso 1 1 calc R U . . .
C67 C 1.0580(8) -0.1152(6) 0.4807(6) 0.068(2) Uani 1 1 d . . . . .
H67 H 1.0770 -0.1191 0.4259 0.082 Uiso 1 1 calc R U . . .
C68 C 1.1247(7) -0.1012(5) 0.5073(5) 0.0611(17) Uani 1 1 d . . . . .
C69 C 1.1006(6) -0.0927(5) 0.5866(5) 0.0579(16) Uani 1 1 d . . . . .
H69 H 1.1477 -0.0824 0.6039 0.070 Uiso 1 1 calc R U . . .
C70 C 1.0065(6) -0.1002(5) 0.6375(5) 0.0536(15) Uani 1 1 d . . . . .
C71 C 1.2446(5) 0.0819(5) 0.3446(5) 0.0536(14) Uani 1 1 d . . . . .
H71 H 1.2096 0.0573 0.3226 0.064 Uiso 1 1 calc R U . . .
C72 C 1.2775(6) 0.0278(5) 0.4006(5) 0.0580(16) Uani 1 1 d . . . . .
C73 C 1.3307(7) 0.0615(6) 0.4323(6) 0.069(2) Uani 1 1 d . . . . .
H73 H 1.3519 0.0222 0.4695 0.083 Uiso 1 1 calc R U . . .
C74 C 1.3523(7) 0.1520(6) 0.4095(6) 0.069(2) Uani 1 1 d . . . . .
H74 H 1.3898 0.1764 0.4296 0.083 Uiso 1 1 calc R U . . .
C75 C 1.3183(5) 0.2079(5) 0.3558(5) 0.0546(15) Uani 1 1 d . . . . .
C76 C 1.2664(5) 0.1735(5) 0.3233(4) 0.0515(14) Uani 1 1 d . . . . .
C77 C 1.2452(6) 0.2501(5) 0.2663(5) 0.0565(15) Uani 1 1 d . . . . .
C78 C 1.3284(6) 0.3065(5) 0.3226(5) 0.0551(15) Uani 1 1 d . . . . .
C79 C 1.2815(7) 0.4168(6) 0.2197(6) 0.066(2) Uani 1 1 d . . . . .
H79 H 1.3064 0.4594 0.2390 0.079 Uiso 1 1 calc R U . . .
C80 C 1.3428(7) 0.4388(7) 0.1268(6) 0.069(2) Uani 1 1 d . . . . .
H80A H 1.3244 0.4923 0.0954 0.082 Uiso 1 1 calc R U . . .
H80B H 1.3333 0.3884 0.1084 0.082 Uiso 1 1 calc R U . . .
C81 C 1.4509(11) 0.4571(11) 0.1065(10) 0.110(4) Uani 1 1 d D . . . .
H81 H 1.4669 0.4046 0.1425 0.131 Uiso 1 1 calc R U . . .
C82 C 1.5081(11) 0.4625(12) 0.0111(12) 0.128(6) Uani 1 1 d . . . . .
H82A H 1.4908 0.4071 0.0040 0.192 Uiso 1 1 calc R U . . .
H82B H 1.4924 0.5132 -0.0247 0.192 Uiso 1 1 calc R U . . .
H82C H 1.5764 0.4704 -0.0049 0.192 Uiso 1 1 calc R U . . .
C83 C 1.4732(16) 0.5401(14) 0.1235(13) 0.157(9) Uani 1 1 d D . . . .
H83A H 1.5264 0.5332 0.1388 0.236 Uiso 1 1 calc R U . . .
H83B H 1.4172 0.5488 0.1699 0.236 Uiso 1 1 calc R U . . .
H83C H 1.4905 0.5921 0.0728 0.236 Uiso 1 1 calc R U . . .
C84 C 1.1753(7) 0.4271(6) 0.2437(6) 0.064(2) Uani 1 1 d . . . . .
C85 C 0.6586(7) 0.1395(7) 0.9075(8) 0.072(3) Uani 1 1 d . . . . .
C86 C 0.5575(8) 0.1583(10) 0.9263(9) 0.091(4) Uani 1 1 d . . . . .
H86 H 0.5566 0.2229 0.9214 0.109 Uiso 1 1 calc R U . . .
C87 C 0.4887(8) 0.1064(11) 1.0145(9) 0.092(4) Uani 1 1 d . . . . .
H87A H 0.5157 0.1118 1.0530 0.111 Uiso 1 1 calc R U . . .
H87B H 0.4827 0.0425 1.0192 0.111 Uiso 1 1 calc R U . . .
C88 C 0.3901(9) 0.1342(13) 1.0444(12) 0.122(5) Uani 1 1 d D U . . .
H88 H 0.3622 0.1254 1.0070 0.146 Uiso 1 1 calc R U . . .
C89 C 0.3856(14) 0.227(2) 1.044(3) 0.223(14) Uani 1 1 d . U . . .
H89A H 0.3192 0.2379 1.0639 0.334 Uiso 1 1 calc R U . . .
H89B H 0.4120 0.2369 1.0803 0.334 Uiso 1 1 calc R U . . .
H89C H 0.4225 0.2669 0.9859 0.334 Uiso 1 1 calc R U . . .
C90 C 0.3305(15) 0.066(2) 1.1350(12) 0.202(11) Uani 1 1 d D U . . .
H90A H 0.3355 0.0048 1.1328 0.304 Uiso 1 1 calc R U . . .
H90B H 0.3552 0.0741 1.1736 0.304 Uiso 1 1 calc R U . . .
H90C H 0.2638 0.0758 1.1552 0.304 Uiso 1 1 calc R U . . .
C91 C 0.5415(6) 0.0683(6) 0.8426(6) 0.0604(17) Uani 1 1 d . . . . .
C92 C 0.5082(8) 0.2159(7) 0.8058(11) 0.096(4) Uani 1 1 d . . . . .
C93 C 0.4918(8) 0.1707(7) 0.7531(9) 0.085(3) Uani 1 1 d . . . . .
C94 C 0.5140(5) 0.0880(5) 0.7703(5) 0.0555(15) Uani 1 1 d . . . . .
C95 C 0.5109(6) 0.0310(7) 0.7272(5) 0.0653(19) Uani 1 1 d . . . . .
H95 H 0.5245 -0.0286 0.7421 0.078 Uiso 1 1 calc R U . . .
C96 C 0.4870(6) 0.0658(10) 0.6609(6) 0.087(3) Uani 1 1 d . U . . .
C97 C 0.4633(9) 0.1503(12) 0.6413(10) 0.113(5) Uani 1 1 d . U . . .
H97 H 0.4453 0.1707 0.5965 0.136 Uiso 1 1 calc R U . . .
C98 C 0.4652(11) 0.2063(10) 0.6854(12) 0.118(5) Uani 1 1 d . U . . .
H98 H 0.4498 0.2654 0.6717 0.142 Uiso 1 1 calc R U . . .
C99 C 0.6473(7) 0.1020(12) 0.4561(7) 0.099(4) Uani 1 1 d . . . . .
H99 H 0.6098 0.1463 0.4433 0.119 Uiso 1 1 calc R U . . .
C100 C 0.6058(7) 0.0240(11) 0.5265(7) 0.090(4) Uani 1 1 d . . . . .
C101 C 0.6618(8) -0.0422(9) 0.5456(8) 0.087(3) Uani 1 1 d . . . . .
H101 H 0.6322 -0.0952 0.5922 0.104 Uiso 1 1 calc R U . . .
C102 C 0.7584(9) -0.0303(7) 0.4973(7) 0.081(3) Uani 1 1 d . . . . .
H102 H 0.7977 -0.0718 0.5114 0.097 Uiso 1 1 calc R U . . .
C103 C 0.7960(6) 0.0472(5) 0.4255(6) 0.0576(16) Uani 1 1 d . . . . .
C104 C 0.7440(6) 0.1124(7) 0.4061(6) 0.0644(19) Uani 1 1 d . . . . .
C105 C 0.8976(5) 0.0776(5) 0.3617(5) 0.0562(16) Uani 1 1 d . . . . .
C106 C 0.8040(6) 0.1824(6) 0.3304(5) 0.0632(19) Uani 1 1 d . . . . .
C107 C 0.9801(7) 0.2147(5) 0.2340(6) 0.0619(19) Uani 1 1 d . . . . .
H107 H 1.0368 0.1857 0.2351 0.074 Uiso 1 1 calc R U . . .
C108 C 0.9793(7) 0.2221(6) 0.1498(6) 0.0634(19) Uani 1 1 d . . . . .
H10A H 0.9158 0.2344 0.1534 0.076 Uiso 1 1 calc R U . . .
H10B H 1.0263 0.2732 0.1051 0.076 Uiso 1 1 calc R U . . .
C109 C 1.0021(7) 0.1387(6) 0.1255(6) 0.0654(19) Uani 1 1 d . . . . .
H109 H 0.9653 0.0864 0.1769 0.078 Uiso 1 1 calc R U . . .
C110 C 1.1060(10) 0.1285(12) 0.0973(11) 0.110(5) Uani 1 1 d . . . . .
H11A H 1.1180 0.0739 0.0821 0.164 Uiso 1 1 calc R U . . .
H11B H 1.1444 0.1802 0.0483 0.164 Uiso 1 1 calc R U . . .
H11C H 1.1233 0.1249 0.1432 0.164 Uiso 1 1 calc R U . . .
C111 C 0.9717(8) 0.1351(8) 0.0580(7) 0.078(2) Uani 1 1 d . . . . .
H11D H 0.9030 0.1361 0.0790 0.116 Uiso 1 1 calc R U . . .
H11E H 0.9877 0.0801 0.0443 0.116 Uiso 1 1 calc R U . . .
H11F H 1.0050 0.1868 0.0073 0.116 Uiso 1 1 calc R U . . .
C112 C 0.9878(7) 0.3040(6) 0.2478(6) 0.0616(18) Uani 1 1 d . . . . .
C113 C 0.929(2) 0.1401(16) 0.5374(15) 0.120(9) Uani 0.469(8) 1 d D U P A 1
D11A D 0.9646 0.1027 0.5044 0.180 Uiso 0.469(8) 1 calc R U P A 1
D11B D 0.8627 0.1121 0.5720 0.180 Uiso 0.469(8) 1 calc R U P A 1
D11C D 0.9308 0.1992 0.4993 0.180 Uiso 0.469(8) 1 calc R U P A 1
C115 C 1.086(2) 0.255(3) 0.5207(19) 0.130(9) Uani 0.531(8) 1 d D U P A 2
D11D D 1.1310 0.2123 0.5251 0.196 Uiso 0.531(8) 1 calc R U P A 2
D11E D 1.1207 0.3148 0.4871 0.196 Uiso 0.531(8) 1 calc R U P A 2
D11F D 1.0416 0.2543 0.5772 0.196 Uiso 0.531(8) 1 calc R U P A 2
C114 C 1.080(3) 0.167(6) 0.505(3) 0.22(3) Uani 0.469(8) 1 d D U P A 1
D11G D 1.0946 0.1094 0.4979 0.323 Uiso 0.469(8) 1 calc R U P A 1
D11H D 1.0672 0.2040 0.4583 0.323 Uiso 0.469(8) 1 calc R U P A 1
D11I D 1.1333 0.1979 0.5059 0.323 Uiso 0.469(8) 1 calc R U P A 1
C117 C 0.8992(18) 0.4315(13) 0.5950(11) 0.175(7) Uani 1 1 d D U . . .
D11M D 0.8671 0.4849 0.5938 0.262 Uiso 0.531(8) 1 calc R U P A 2
D11N D 0.9562 0.4410 0.6028 0.262 Uiso 0.531(8) 1 calc R U P A 2
D11O D 0.9175 0.4197 0.5417 0.262 Uiso 0.531(8) 1 calc R U P A 2
D11J D 0.8629 0.4689 0.6277 0.262 Uiso 0.469(8) 1 calc R U P A 1
D11K D 0.9026 0.3749 0.6333 0.262 Uiso 0.469(8) 1 calc R U P A 1
D11L D 0.9636 0.4625 0.5566 0.262 Uiso 0.469(8) 1 calc R U P A 1
C118 C 0.7531(14) 0.3330(13) 0.6205(12) 0.158(6) Uani 1 1 d D U . . .
D11P D 0.7076 0.3640 0.6554 0.237 Uiso 0.469(8) 1 calc R U P A 1
D11Q D 0.7203 0.2989 0.6010 0.237 Uiso 0.469(8) 1 calc R U P A 1
D11R D 0.7806 0.2923 0.6538 0.237 Uiso 0.469(8) 1 calc R U P A 1
D11S D 0.7186 0.3848 0.6160 0.237 Uiso 0.531(8) 1 calc R U P A 2
D11T D 0.7962 0.3326 0.5640 0.237 Uiso 0.531(8) 1 calc R U P A 2
D11U D 0.7076 0.2781 0.6505 0.237 Uiso 0.531(8) 1 calc R U P A 2
S8 S 0.1011(6) 0.6902(4) 0.7661(4) 0.0923(17) Uani 0.5 1 d D U P D 1
O46 O 0.0308(19) 0.7211(9) 0.7316(11) 0.139(8) Uani 0.5 1 d D U P D 1
C124 C 0.054(2) 0.7052(18) 0.8673(12) 0.090(6) Uani 0.5 1 d D U P D 1
D12A D 0.0971 0.6860 0.8935 0.135 Uiso 0.5 1 calc R U P D 1
D12B D 0.0479 0.7684 0.8607 0.135 Uiso 0.5 1 calc R U P D 1
D12C D -0.0085 0.6693 0.9032 0.135 Uiso 0.5 1 calc R U P D 1
C125 C 0.1995(16) 0.7548(18) 0.733(3) 0.209(18) Uani 0.5 1 d D U P D 1
D12D D 0.2373 0.7249 0.7611 0.313 Uiso 0.5 1 calc R U P D 1
D12E D 0.2357 0.7677 0.6716 0.313 Uiso 0.5 1 calc R U P D 1
D12F D 0.1848 0.8108 0.7446 0.313 Uiso 0.5 1 calc R U P D 1
S9 S 0.4505(5) 0.8540(7) 0.0899(6) 0.123(3) Uani 0.5 1 d . U P E 2
O47 O 0.458(3) 0.775(3) 0.061(3) 0.22(2) Uani 0.5 1 d . U P E 2
C122 C 0.5587(15) 0.883(2) 0.0812(17) 0.102(8) Uani 0.5 1 d . U P E 2
D12G D 0.5571 0.9355 0.0998 0.153 Uiso 0.5 1 calc R U P E 2
D12H D 0.5762 0.8335 0.1164 0.153 Uiso 0.5 1 calc R U P E 2
D12I D 0.6057 0.8983 0.0223 0.153 Uiso 0.5 1 calc R U P E 2
C123 C 0.401(2) 0.803(2) 0.215(2) 0.167(14) Uani 0.5 1 d . U P E 2
D12J D 0.3938 0.8514 0.2386 0.251 Uiso 0.5 1 calc R U P E 2
D12K D 0.3386 0.7671 0.2381 0.251 Uiso 0.5 1 calc R U P E 2
D12L D 0.4450 0.7649 0.2286 0.251 Uiso 0.5 1 calc R U P E 2
S7 S 0.5686(9) 0.1215(10) 0.2132(7) 0.162(5) Uani 0.5 1 d . U P F 1
O45 O 0.5826(16) 0.033(2) 0.1940(13) 0.143(10) Uani 0.5 1 d D U P F 1
C120 C 0.625(3) 0.190(3) 0.1262(18) 0.162(19) Uani 0.5 1 d D U P F 1
D12M D 0.6211 0.2499 0.1302 0.243 Uiso 0.5 1 calc R U P F 1
D12N D 0.6912 0.1789 0.1039 0.243 Uiso 0.5 1 calc R U P F 1
D12O D 0.5978 0.1836 0.0883 0.243 Uiso 0.5 1 calc R U P F 1
C121 C 0.625(5) 0.104(4) 0.269(3) 0.18(2) Uani 0.5 1 d D U P F 1
D12P D 0.5864 0.0597 0.3239 0.277 Uiso 0.5 1 calc R U P F 1
D12Q D 0.6844 0.0811 0.2404 0.277 Uiso 0.5 1 calc R U P F 1
D12R D 0.6402 0.1598 0.2761 0.277 Uiso 0.5 1 calc R U P F 1
S10 S 0.3203(5) 0.6621(4) 0.9820(5) 0.0998(18) Uani 0.5 1 d D U P G 2
O48 O 0.2553(17) 0.631(2) 0.9543(12) 0.158(9) Uani 0.5 1 d D U P G 2
C126 C 0.3908(15) 0.7671(17) 0.905(2) 0.127(9) Uani 0.5 1 d . U P G 2
D12S D 0.4342 0.7873 0.9247 0.191 Uiso 0.5 1 calc R U P G 2
D12T D 0.4277 0.7585 0.8509 0.191 Uiso 0.5 1 calc R U P G 2
D12U D 0.3486 0.8120 0.8996 0.191 Uiso 0.5 1 calc R U P G 2
C127 C 0.265(2) 0.6986(18) 1.064(2) 0.103(6) Uani 0.5 1 d . U P G 2
D12V D 0.3114 0.7186 1.0796 0.155 Uiso 0.5 1 calc R U P G 2
D12W D 0.2317 0.7486 1.0479 0.155 Uiso 0.5 1 calc R U P G 2
D12X D 0.2185 0.6501 1.1113 0.155 Uiso 0.5 1 calc R U P G 2
C116 C 0.983(3) 0.119(2) 0.493(3) 0.26(3) Uani 0.531(8) 1 d D U P A 2
D11V D 1.0341 0.0814 0.4875 0.389 Uiso 0.531(8) 1 calc R U P A 2
D11W D 0.9313 0.0957 0.5499 0.389 Uiso 0.531(8) 1 calc R U P A 2
D11X D 0.9590 0.1182 0.4518 0.389 Uiso 0.531(8) 1 calc R U P A 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 O11 1.975(5) . ?
Cu1 O31 1.978(6) . ?
Cu1 O21 1.985(5) . ?
Cu1 O1 2.003(6) . ?
Cu1 O41 2.107(8) . ?
Cu1 Cu2 2.6540(13) . ?
Cu2 O2 1.929(7) . ?
Cu2 O12 1.936(6) . ?
Cu2 O22 1.946(6) . ?
Cu2 O32 1.947(7) . ?
Cu2 O43B 2.058(16) . ?
Cu2 O44A 2.196(12) . ?
Cu3 O30 1.935(8) . ?
Cu3 O9 1.950(10) . ?
Cu3 O39 1.951(7) . ?
Cu3 O19 1.974(8) . ?
Cu3 O43A 2.11(2) . ?
Cu3 O44B 2.227(12) . ?
Cu3 Cu4 2.6569(13) . ?
Cu4 O10 1.941(7) . ?
Cu4 O40 1.950(6) . ?
Cu4 O20 1.965(6) . ?
Cu4 O29 1.986(6) . ?
Cu4 O42 2.119(7) . ?
S1 O6 1.425(11) . ?
S1 O5 1.439(10) . ?
S1 C12 1.749(10) . ?
S1 C16 1.754(11) . ?
S2 O36 1.397(14) . ?
S2 O35 1.53(2) . ?
S2 C96 1.712(12) . ?
S2 C100 1.724(10) . ?
S3 O25 1.418(8) . ?
S3 O26 1.431(7) . ?
S3 C68 1.772(9) . ?
S3 C72 1.782(8) . ?
S4 O15 1.401(9) . ?
S4 O16 1.427(9) . ?
S4 C44 1.755(9) . ?
S4 C40 1.803(9) . ?
S5A O44A 1.619(19) . ?
S5A C113 1.69(2) . ?
S5A C114 1.76(3) . ?
S5B O43B 1.450(19) . ?
S5B C117 1.76(2) . ?
S5B C118 1.83(2) . ?
S6A O43A 1.56(2) . ?
S6A C118 1.71(2) . ?
S6A C117 1.79(2) . ?
S6B O44B 1.571(17) . ?
S6B C115 1.66(2) . ?
S6B C116 1.69(3) . ?
O1 C1 1.307(16) . ?
O2 C1 1.202(17) . ?
O3 C7 1.214(17) . ?
O4 C8 1.250(18) . ?
O7 C22 1.193(14) . ?
O8 C21 1.189(15) . ?
O9 C28 1.250(19) . ?
O10 C28 1.298(14) . ?
O11 C29 1.258(10) . ?
O12 C29 1.271(11) . ?
O13 C36 1.220(10) . ?
O14 C35 1.216(10) . ?
O17 C49 1.208(16) . ?
O18 C50 1.182(17) . ?
O19 C56 1.196(14) . ?
O20 C56 1.275(12) . ?
O21 C57 1.257(10) . ?
O22 C57 1.268(11) . ?
O23 C63 1.207(9) . ?
O24 C64 1.183(10) . ?
O27 C78 1.214(10) . ?
O28 C77 1.204(9) . ?
O29 C84 1.269(10) . ?
O30 C84 1.215(12) . ?
O31 C85 1.234(14) . ?
O32 C85 1.288(14) . ?
O33 C91 1.165(11) . ?
O34 C92 1.184(16) . ?
O37 C105 1.193(9) . ?
O38 C106 1.231(10) . ?
O39 C112 1.260(11) . ?
O40 C112 1.273(11) . ?
O41 H41A 0.8926 . ?
O41 H41B 0.8991 . ?
O42 H42A 0.8915 . ?
O42 H42B 0.8985 . ?
N1 C7 1.370(16) . ?
N1 C8 1.47(2) . ?
N1 C2 1.484(12) . ?
N2 C22 1.399(15) . ?
N2 C21 1.404(15) . ?
N2 C23 1.468(12) . ?
N3 C36 1.395(9) . ?
N3 C35 1.396(10) . ?
N3 C30 1.443(11) . ?
N4 C50 1.349(17) . ?
N4 C49 1.408(19) . ?
N4 C51 1.444(13) . ?
N5 C64 1.419(10) . ?
N5 C63 1.428(9) . ?
N5 C58 1.462(10) . ?
N6 C78 1.380(9) . ?
N6 C77 1.395(10) . ?
N6 C79 1.461(10) . ?
N7 C91 1.375(11) . ?
N7 C92 1.446(17) . ?
N7 C86 1.457(12) . ?
N8 C105 1.398(10) . ?
N8 C106 1.406(10) . ?
N8 C107 1.456(12) . ?
C1 C2 1.555(15) . ?
C2 C3 1.516(19) . ?
C2 H2 1.0000 . ?
C3 C4 1.57(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C41 C40 1.383(13) . ?
C41 C42 1.385(16) . ?
C41 H41 0.9500 . ?
C4 C5 1.50(2) . ?
C4 C6 1.53(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.499(14) . ?
C8 C9 1.471(15) . ?
C9 C14 1.36(2) . ?
C9 C10 1.385(17) . ?
C10 C11 1.368(13) . ?
C11 C12 1.432(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.340(17) . ?
C13 C14 1.413(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.406(15) . ?
C15 C20 1.426(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(17) . ?
C17 C18 1.349(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(15) . ?
C19 C22 1.484(14) . ?
C20 C21 1.444(14) . ?
C23 C28 1.524(17) . ?
C23 C24 1.53(2) . ?
C23 H23 1.0000 . ?
C24 C25A 1.537(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25A C26A 1.51(3) . ?
C25A C27A 1.52(3) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C29 C30 1.552(11) . ?
C30 C31 1.518(15) . ?
C30 H30 1.0000 . ?
C31 C32 1.525(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.498(18) . ?
C32 C33 1.52(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.499(11) . ?
C36 C37 1.500(12) . ?
C37 C42 1.364(11) . ?
C37 C38 1.381(10) . ?
C38 C39 1.381(12) . ?
C39 C40 1.373(11) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.365(14) . ?
C43 C44 1.425(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(14) . ?
C45 C46 1.356(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.407(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.367(15) . ?
C47 C50 1.502(14) . ?
C48 C49 1.484(12) . ?
C51 C52 1.50(3) . ?
C51 C56 1.516(13) . ?
C51 H51 1.0000 . ?
C52 C53 1.59(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C55 1.47(3) . ?
C53 C54 1.52(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.520(10) . ?
C58 C59 1.480(15) . ?
C58 H58 1.0000 . ?
C59 C60 1.535(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.453(18) . ?
C60 C62 1.518(17) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C70 1.483(10) . ?
C64 C65 1.486(11) . ?
C65 C66 1.376(12) . ?
C65 C70 1.380(11) . ?
C66 C67 1.387(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.369(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.401(11) . ?
C69 C70 1.357(11) . ?
C69 H69 0.9500 . ?
C71 C76 1.389(11) . ?
C71 C72 1.406(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(13) . ?
C73 C74 1.368(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(10) . ?
C75 C78 1.481(11) . ?
C76 C77 1.488(10) . ?
C79 C80 1.503(14) . ?
C79 C84 1.550(14) . ?
C79 H79 1.0000 . ?
C80 C81 1.579(18) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C83 1.514(13) . ?
C81 C82 1.58(2) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 C86 1.517(13) . ?
C86 C87 1.50(2) . ?
C86 H86 1.0000 . ?
C87 C88 1.516(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.46(3) . ?
C88 C90 1.57(2) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C94 1.517(11) . ?
C92 C93 1.470(18) . ?
C93 C94 1.331(13) . ?
C93 C98 1.437(17) . ?
C94 C95 1.384(12) . ?
C95 C96 1.386(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.37(2) . ?
C97 C98 1.38(3) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.382(12) . ?
C99 C100 1.41(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.42(2) . ?
C101 C102 1.375(16) . ?
C101 H101 0.9500 . ?
C102 C103 1.413(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.366(12) . ?
C103 C105 1.500(11) . ?
C104 C106 1.434(13) . ?
C107 C112 1.523(11) . ?
C107 C108 1.530(13) . ?
C107 H107 1.0000 . ?
C108 C109 1.511(11) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C110 1.508(14) . ?
C109 C111 1.525(13) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C113 D11A 0.9800 . ?
C113 D11B 0.9800 . ?
C113 D11C 0.9800 . ?
C115 D11D 0.9800 . ?
C115 D11E 0.9800 . ?
C115 D11F 0.9800 . ?
C114 D11G 0.9800 . ?
C114 D11H 0.9800 . ?
C114 D11I 0.9800 . ?
C117 D11M 0.9800 . ?
C117 D11N 0.9800 . ?
C117 D11O 0.9800 . ?
C117 D11J 0.9800 . ?
C117 D11K 0.9800 . ?
C117 D11L 0.9800 . ?
C118 D11P 0.9800 . ?
C118 D11Q 0.9800 . ?
C118 D11R 0.9800 . ?
C118 D11S 0.9800 . ?
C118 D11T 0.9800 . ?
C118 D11U 0.9800 . ?
S8 O46 1.499(18) . ?
S8 C125 1.63(2) . ?
S8 C124 1.79(2) . ?
C124 D12A 0.9800 . ?
C124 D12B 0.9800 . ?
C124 D12C 0.9800 . ?
C125 D12D 0.9800 . ?
C125 D12E 0.9800 . ?
C125 D12F 0.9800 . ?
S9 O47 1.50(3) . ?
S9 C122 1.69(2) . ?
S9 C123 1.99(4) . ?
C122 D12G 0.9800 . ?
C122 D12H 0.9800 . ?
C122 D12I 0.9800 . ?
C123 D12J 0.9800 . ?
C123 D12K 0.9800 . ?
C123 D12L 0.9800 . ?
S7 C120 1.52(3) . ?
S7 O45 1.54(3) . ?
S7 C121 1.58(4) . ?
C120 D12M 0.9800 . ?
C120 D12N 0.9800 . ?
C120 D12O 0.9800 . ?
C121 D12P 0.9800 . ?
C121 D12Q 0.9800 . ?
C121 D12R 0.9800 . ?
S10 O48 1.46(2) . ?
S10 C127 1.67(4) . ?
S10 C126 1.82(2) . ?
C126 D12S 0.9800 . ?
C126 D12T 0.9800 . ?
C126 D12U 0.9800 . ?
C127 D12V 0.9800 . ?
C127 D12W 0.9800 . ?
C127 D12X 0.9800 . ?
C116 D11V 0.9800 . ?
C116 D11W 0.9800 . ?
C116 D11X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 O31 167.4(3) . . ?
O11 Cu1 O21 89.0(2) . . ?
O31 Cu1 O21 89.1(3) . . ?
O11 Cu1 O1 89.7(2) . . ?
O31 Cu1 O1 88.9(3) . . ?
O21 Cu1 O1 164.9(3) . . ?
O11 Cu1 O41 100.7(3) . . ?
O31 Cu1 O41 91.9(4) . . ?
O21 Cu1 O41 96.0(3) . . ?
O1 Cu1 O41 99.0(4) . . ?
O11 Cu1 Cu2 84.76(16) . . ?
O31 Cu1 Cu2 82.6(3) . . ?
O21 Cu1 Cu2 83.02(17) . . ?
O1 Cu1 Cu2 81.9(2) . . ?
O41 Cu1 Cu2 174.4(3) . . ?
O2 Cu2 O12 88.8(3) . . ?
O2 Cu2 O22 171.7(3) . . ?
O12 Cu2 O22 89.4(3) . . ?
O2 Cu2 O32 90.0(3) . . ?
O12 Cu2 O32 168.2(3) . . ?
O22 Cu2 O32 90.1(3) . . ?
O2 Cu2 O43B 79.8(8) . . ?
O12 Cu2 O43B 104.9(7) . . ?
O22 Cu2 O43B 108.6(8) . . ?
O32 Cu2 O43B 86.4(7) . . ?
O2 Cu2 O44A 103.0(6) . . ?
O12 Cu2 O44A 86.5(7) . . ?
O22 Cu2 O44A 85.0(6) . . ?
O32 Cu2 O44A 105.2(7) . . ?
O2 Cu2 Cu1 86.6(3) . . ?
O12 Cu2 Cu1 83.36(17) . . ?
O22 Cu2 Cu1 85.12(18) . . ?
O32 Cu2 Cu1 84.8(3) . . ?
O43B Cu2 Cu1 163.8(5) . . ?
O44A Cu2 Cu1 165.9(5) . . ?
O30 Cu3 O9 168.9(3) . . ?
O30 Cu3 O39 89.5(3) . . ?
O9 Cu3 O39 89.2(4) . . ?
O30 Cu3 O19 89.5(3) . . ?
O9 Cu3 O19 89.3(3) . . ?
O39 Cu3 O19 167.2(3) . . ?
O30 Cu3 O43A 113.2(8) . . ?
O9 Cu3 O43A 77.8(8) . . ?
O39 Cu3 O43A 101.1(9) . . ?
O19 Cu3 O43A 91.1(8) . . ?
O30 Cu3 O44B 86.5(6) . . ?
O9 Cu3 O44B 104.4(6) . . ?
O39 Cu3 O44B 86.8(5) . . ?
O19 Cu3 O44B 105.9(5) . . ?
O30 Cu3 Cu4 84.68(18) . . ?
O9 Cu3 Cu4 84.3(3) . . ?
O39 Cu3 Cu4 83.11(19) . . ?
O19 Cu3 Cu4 84.1(2) . . ?
O43A Cu3 Cu4 161.5(7) . . ?
O44B Cu3 Cu4 166.7(4) . . ?
O10 Cu4 O40 90.6(3) . . ?
O10 Cu4 O20 88.8(3) . . ?
O40 Cu4 O20 166.7(3) . . ?
O10 Cu4 O29 166.1(3) . . ?
O40 Cu4 O29 87.9(3) . . ?
O20 Cu4 O29 89.6(3) . . ?
O10 Cu4 O42 97.0(3) . . ?
O40 Cu4 O42 99.2(3) . . ?
O20 Cu4 O42 94.1(3) . . ?
O29 Cu4 O42 96.9(3) . . ?
O10 Cu4 Cu3 83.8(3) . . ?
O40 Cu4 Cu3 84.52(19) . . ?
O20 Cu4 Cu3 82.2(2) . . ?
O29 Cu4 Cu3 82.29(17) . . ?
O42 Cu4 Cu3 176.2(2) . . ?
O6 S1 O5 119.0(7) . . ?
O6 S1 C12 108.6(7) . . ?
O5 S1 C12 107.6(5) . . ?
O6 S1 C16 108.9(6) . . ?
O5 S1 C16 109.6(6) . . ?
C12 S1 C16 101.5(4) . . ?
O36 S2 O35 122.2(11) . . ?
O36 S2 C96 110.2(10) . . ?
O35 S2 C96 103.5(6) . . ?
O36 S2 C100 110.1(7) . . ?
O35 S2 C100 106.6(8) . . ?
C96 S2 C100 102.3(5) . . ?
O25 S3 O26 120.5(4) . . ?
O25 S3 C68 109.0(4) . . ?
O26 S3 C68 107.8(5) . . ?
O25 S3 C72 108.1(4) . . ?
O26 S3 C72 108.7(4) . . ?
C68 S3 C72 100.8(4) . . ?
O15 S4 O16 120.0(5) . . ?
O15 S4 C44 110.1(5) . . ?
O16 S4 C44 108.3(5) . . ?
O15 S4 C40 108.3(5) . . ?
O16 S4 C40 107.7(5) . . ?
C44 S4 C40 100.7(4) . . ?
O44A S5A C113 105.7(14) . . ?
O44A S5A C114 137(3) . . ?
C113 S5A C114 78(2) . . ?
O43B S5B C117 109.9(12) . . ?
O43B S5B C118 104.0(15) . . ?
C117 S5B C118 91.2(10) . . ?
O43A S6A C118 102.9(14) . . ?
O43A S6A C117 103.6(15) . . ?
C118 S6A C117 94.3(10) . . ?
O44B S6B C115 96.1(17) . . ?
O44B S6B C116 123.4(17) . . ?
C115 S6B C116 125(2) . . ?
C1 O1 Cu1 120.2(7) . . ?
C1 O2 Cu2 120.5(8) . . ?
C28 O9 Cu3 122.3(7) . . ?
C28 O10 Cu4 122.1(9) . . ?
C29 O11 Cu1 119.8(5) . . ?
C29 O12 Cu2 123.0(5) . . ?
C56 O19 Cu3 122.4(6) . . ?
C56 O20 Cu4 123.4(7) . . ?
C57 O21 Cu1 121.9(5) . . ?
C57 O22 Cu2 121.0(5) . . ?
C84 O29 Cu4 121.4(6) . . ?
C84 O30 Cu3 122.7(6) . . ?
C85 O31 Cu1 124.1(7) . . ?
C85 O32 Cu2 121.8(6) . . ?
C112 O39 Cu3 123.1(6) . . ?
C112 O40 Cu4 121.0(5) . . ?
Cu1 O41 H41A 111.9 . . ?
Cu1 O41 H41B 116.7 . . ?
H41A O41 H41B 92.5 . . ?
Cu4 O42 H42A 116.7 . . ?
Cu4 O42 H42B 117.9 . . ?
H42A O42 H42B 103.7 . . ?
S6A O43A Cu3 119.1(14) . . ?
S5B O43B Cu2 123.5(10) . . ?
S5A O44A Cu2 118.5(9) . . ?
S6B O44B Cu3 117.4(7) . . ?
C7 N1 C8 111.9(9) . . ?
C7 N1 C2 126.8(12) . . ?
C8 N1 C2 119.9(11) . . ?
C22 N2 C21 110.4(8) . . ?
C22 N2 C23 124.6(10) . . ?
C21 N2 C23 124.9(10) . . ?
C36 N3 C35 111.8(7) . . ?
C36 N3 C30 123.7(7) . . ?
C35 N3 C30 124.0(6) . . ?
C50 N4 C49 112.6(9) . . ?
C50 N4 C51 125.3(13) . . ?
C49 N4 C51 122.2(11) . . ?
C64 N5 C63 111.7(6) . . ?
C64 N5 C58 124.2(6) . . ?
C63 N5 C58 124.1(6) . . ?
C78 N6 C77 111.8(6) . . ?
C78 N6 C79 125.3(7) . . ?
C77 N6 C79 122.8(6) . . ?
C91 N7 C92 112.8(8) . . ?
C91 N7 C86 121.9(9) . . ?
C92 N7 C86 124.6(9) . . ?
C105 N8 C106 110.7(7) . . ?
C105 N8 C107 124.6(6) . . ?
C106 N8 C107 124.0(6) . . ?
O2 C1 O1 129.7(10) . . ?
O2 C1 C2 115.0(11) . . ?
O1 C1 C2 115.1(12) . . ?
N1 C2 C3 107.2(10) . . ?
N1 C2 C1 107.0(8) . . ?
C3 C2 C1 115.7(12) . . ?
N1 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C2 C3 C4 111.9(12) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C40 C41 C42 122.0(8) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C5 C4 C6 117.3(15) . . ?
C5 C4 C3 105.3(13) . . ?
C6 C4 C3 111.6(11) . . ?
C5 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
C3 C4 H4 107.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 N1 125.7(10) . . ?
O3 C7 C10 129.4(11) . . ?
N1 C7 C10 104.8(12) . . ?
O4 C8 N1 126.4(12) . . ?
O4 C8 C9 129.0(15) . . ?
N1 C8 C9 104.5(11) . . ?
C14 C9 C10 121.8(11) . . ?
C14 C9 C8 130.1(13) . . ?
C10 C9 C8 108.1(12) . . ?
C11 C10 C9 122.2(11) . . ?
C11 C10 C7 127.7(12) . . ?
C9 C10 C7 109.9(9) . . ?
C10 C11 C12 114.3(11) . . ?
C10 C11 H11 122.9 . . ?
C12 C11 H11 122.9 . . ?
C13 C12 C11 124.4(10) . . ?
C13 C12 S1 117.1(9) . . ?
C11 C12 S1 118.4(9) . . ?
C12 C13 C14 118.8(13) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 118.2(13) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C16 C15 C20 113.7(10) . . ?
C16 C15 H15 123.2 . . ?
C20 C15 H15 123.2 . . ?
C17 C16 C15 124.7(10) . . ?
C17 C16 S1 118.4(8) . . ?
C15 C16 S1 116.9(9) . . ?
C18 C17 C16 121.1(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 116.5(12) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 H18 121.7 . . ?
C20 C19 C18 123.4(10) . . ?
C20 C19 C22 108.2(9) . . ?
C18 C19 C22 128.4(11) . . ?
C19 C20 C15 120.5(9) . . ?
C19 C20 C21 109.1(9) . . ?
C15 C20 C21 130.3(10) . . ?
O8 C21 N2 122.4(10) . . ?
O8 C21 C20 130.6(11) . . ?
N2 C21 C20 106.7(10) . . ?
O7 C22 N2 124.5(10) . . ?
O7 C22 C19 129.9(11) . . ?
N2 C22 C19 105.5(9) . . ?
N2 C23 C28 108.1(9) . . ?
N2 C23 C24 109.0(13) . . ?
C28 C23 C24 115.1(12) . . ?
N2 C23 H23 108.2 . . ?
C28 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C23 C24 C25A 118.9(16) . . ?
C23 C24 H24A 107.6 . . ?
C25A C24 H24A 107.6 . . ?
C23 C24 H24B 107.6 . . ?
C25A C24 H24B 107.6 . . ?
H24A C24 H24B 107.0 . . ?
C26A C25A C27A 115(2) . . ?
C26A C25A C24 99(2) . . ?
C27A C25A C24 110(2) . . ?
C26A C25A H25A 110.7 . . ?
C27A C25A H25A 110.7 . . ?
C24 C25A H25A 110.7 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O9 C28 O10 126.1(11) . . ?
O9 C28 C23 119.0(11) . . ?
O10 C28 C23 115.0(13) . . ?
O11 C29 O12 127.6(7) . . ?
O11 C29 C30 116.6(8) . . ?
O12 C29 C30 115.7(7) . . ?
N3 C30 C31 112.0(7) . . ?
N3 C30 C29 108.7(7) . . ?
C31 C30 C29 115.0(7) . . ?
N3 C30 H30 106.9 . . ?
C31 C30 H30 106.9 . . ?
C29 C30 H30 106.9 . . ?
C30 C31 C32 113.6(8) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C34 C32 C33 110.4(11) . . ?
C34 C32 C31 113.6(9) . . ?
C33 C32 C31 109.3(9) . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C31 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 N3 125.4(7) . . ?
O14 C35 C38 128.8(8) . . ?
N3 C35 C38 105.8(6) . . ?
O13 C36 N3 124.5(8) . . ?
O13 C36 C37 129.6(7) . . ?
N3 C36 C37 105.9(6) . . ?
C42 C37 C38 122.9(9) . . ?
C42 C37 C36 129.0(8) . . ?
C38 C37 C36 108.0(6) . . ?
C39 C38 C37 121.8(7) . . ?
C39 C38 C35 129.9(7) . . ?
C37 C38 C35 108.1(7) . . ?
C40 C39 C38 115.5(8) . . ?
C40 C39 H39 122.3 . . ?
C38 C39 H39 122.3 . . ?
C39 C40 C41 122.4(9) . . ?
C39 C40 S4 118.0(7) . . ?
C41 C40 S4 119.4(7) . . ?
C37 C42 C41 115.3(9) . . ?
C37 C42 H42 122.3 . . ?
C41 C42 H42 122.3 . . ?
C48 C43 C44 116.5(9) . . ?
C48 C43 H43 121.8 . . ?
C44 C43 H43 121.8 . . ?
C45 C44 C43 120.6(9) . . ?
C45 C44 S4 119.5(7) . . ?
C43 C44 S4 119.8(8) . . ?
C46 C45 C44 122.6(9) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C47 116.8(10) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 H46 121.6 . . ?
C48 C47 C46 121.4(9) . . ?
C48 C47 C50 108.5(8) . . ?
C46 C47 C50 130.0(11) . . ?
C43 C48 C47 122.1(8) . . ?
C43 C48 C49 130.3(10) . . ?
C47 C48 C49 107.6(10) . . ?
O17 C49 N4 127.7(10) . . ?
O17 C49 C48 126.7(13) . . ?
N4 C49 C48 105.5(10) . . ?
O18 C50 N4 124.7(11) . . ?
O18 C50 C47 129.5(11) . . ?
N4 C50 C47 105.7(11) . . ?
N4 C51 C52 114.7(15) . . ?
N4 C51 C56 109.1(8) . . ?
C52 C51 C56 113.4(12) . . ?
N4 C51 H51 106.3 . . ?
C52 C51 H51 106.3 . . ?
C56 C51 H51 106.3 . . ?
C51 C52 C53 103.6(19) . . ?
C51 C52 H52A 111.0 . . ?
C53 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C55 C53 C54 102(2) . . ?
C55 C53 C52 107(2) . . ?
C54 C53 C52 121(3) . . ?
C55 C53 H53 109.0 . . ?
C54 C53 H53 109.0 . . ?
C52 C53 H53 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O19 C56 O20 126.4(9) . . ?
O19 C56 C51 115.7(9) . . ?
O20 C56 C51 117.9(11) . . ?
O21 C57 O22 127.6(7) . . ?
O21 C57 C58 116.0(8) . . ?
O22 C57 C58 116.4(7) . . ?
N5 C58 C59 111.0(7) . . ?
N5 C58 C57 108.7(6) . . ?
C59 C58 C57 115.5(8) . . ?
N5 C58 H58 107.1 . . ?
C59 C58 H58 107.1 . . ?
C57 C58 H58 107.1 . . ?
C58 C59 C60 116.7(9) . . ?
C58 C59 H59A 108.1 . . ?
C60 C59 H59A 108.1 . . ?
C58 C59 H59B 108.1 . . ?
C60 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C61 C60 C62 109.1(10) . . ?
C61 C60 C59 114.5(11) . . ?
C62 C60 C59 112.1(8) . . ?
C61 C60 H60 106.9 . . ?
C62 C60 H60 106.9 . . ?
C59 C60 H60 106.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O23 C63 N5 123.7(6) . . ?
O23 C63 C70 131.4(7) . . ?
N5 C63 C70 104.9(6) . . ?
O24 C64 N5 125.4(8) . . ?
O24 C64 C65 129.6(8) . . ?
N5 C64 C65 105.0(6) . . ?
C66 C65 C70 121.1(8) . . ?
C66 C65 C64 129.7(8) . . ?
C70 C65 C64 109.2(7) . . ?
C65 C66 C67 118.4(8) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C68 C67 C66 119.3(8) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 122.7(9) . . ?
C67 C68 S3 117.2(6) . . ?
C69 C68 S3 120.0(7) . . ?
C70 C69 C68 116.6(8) . . ?
C70 C69 H69 121.7 . . ?
C68 C69 H69 121.7 . . ?
C69 C70 C65 121.8(7) . . ?
C69 C70 C63 129.0(7) . . ?
C65 C70 C63 109.1(7) . . ?
C76 C71 C72 116.1(7) . . ?
C76 C71 H71 122.0 . . ?
C72 C71 H71 122.0 . . ?
C73 C72 C71 123.5(8) . . ?
C73 C72 S3 118.3(6) . . ?
C71 C72 S3 118.2(6) . . ?
C74 C73 C72 119.3(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 118.8(8) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 121.5(7) . . ?
C76 C75 C78 107.9(6) . . ?
C74 C75 C78 130.6(7) . . ?
C75 C76 C71 120.9(7) . . ?
C75 C76 C77 107.8(6) . . ?
C71 C76 C77 131.3(7) . . ?
O28 C77 N6 125.7(7) . . ?
O28 C77 C76 128.5(7) . . ?
N6 C77 C76 105.8(6) . . ?
O27 C78 N6 124.5(7) . . ?
O27 C78 C75 128.9(7) . . ?
N6 C78 C75 106.5(6) . . ?
N6 C79 C80 112.4(8) . . ?
N6 C79 C84 108.1(7) . . ?
C80 C79 C84 114.5(7) . . ?
N6 C79 H79 107.2 . . ?
C80 C79 H79 107.2 . . ?
C84 C79 H79 107.2 . . ?
C79 C80 C81 110.2(9) . . ?
C79 C80 H80A 109.6 . . ?
C81 C80 H80A 109.6 . . ?
C79 C80 H80B 109.6 . . ?
C81 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C83 C81 C80 112.6(12) . . ?
C83 C81 C82 113.1(14) . . ?
C80 C81 C82 105.0(12) . . ?
C83 C81 H81 108.6 . . ?
C80 C81 H81 108.6 . . ?
C82 C81 H81 108.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O30 C84 O29 127.5(9) . . ?
O30 C84 C79 118.6(7) . . ?
O29 C84 C79 113.8(9) . . ?
O31 C85 O32 125.4(8) . . ?
O31 C85 C86 119.8(11) . . ?
O32 C85 C86 114.7(10) . . ?
N7 C86 C87 113.5(10) . . ?
N7 C86 C85 110.4(8) . . ?
C87 C86 C85 112.1(11) . . ?
N7 C86 H86 106.8 . . ?
C87 C86 H86 106.8 . . ?
C85 C86 H86 106.8 . . ?
C86 C87 C88 115.6(13) . . ?
C86 C87 H87A 108.4 . . ?
C88 C87 H87A 108.4 . . ?
C86 C87 H87B 108.4 . . ?
C88 C87 H87B 108.4 . . ?
H87A C87 H87B 107.4 . . ?
C89 C88 C87 115.7(14) . . ?
C89 C88 C90 112(2) . . ?
C87 C88 C90 105.5(13) . . ?
C89 C88 H88 107.7 . . ?
C87 C88 H88 107.7 . . ?
C90 C88 H88 107.7 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O33 C91 N7 126.7(8) . . ?
O33 C91 C94 129.8(8) . . ?
N7 C91 C94 103.5(7) . . ?
O34 C92 N7 123.3(15) . . ?
O34 C92 C93 132.9(15) . . ?
N7 C92 C93 103.4(8) . . ?
C94 C93 C98 120.5(13) . . ?
C94 C93 C92 110.1(9) . . ?
C98 C93 C92 129.1(12) . . ?
C93 C94 C95 123.3(8) . . ?
C93 C94 C91 109.7(8) . . ?
C95 C94 C91 127.0(7) . . ?
C94 C95 C96 116.2(10) . . ?
C94 C95 H95 121.9 . . ?
C96 C95 H95 121.9 . . ?
C97 C96 C95 122.3(13) . . ?
C97 C96 S2 112.2(10) . . ?
C95 C96 S2 125.5(11) . . ?
C96 C97 C98 121.1(11) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
C97 C98 C93 116.5(13) . . ?
C97 C98 H98 121.8 . . ?
C93 C98 H98 121.8 . . ?
C104 C99 C100 118.2(11) . . ?
C104 C99 H99 120.9 . . ?
C100 C99 H99 120.9 . . ?
C99 C100 C101 120.9(9) . . ?
C99 C100 S2 119.1(10) . . ?
C101 C100 S2 119.9(10) . . ?
C102 C101 C100 120.6(11) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C101 C102 C103 116.2(11) . . ?
C101 C102 H102 121.9 . . ?
C103 C102 H102 121.9 . . ?
C104 C103 C102 124.2(9) . . ?
C104 C103 C105 107.4(7) . . ?
C102 C103 C105 128.2(8) . . ?
C103 C104 C99 119.6(10) . . ?
C103 C104 C106 110.0(7) . . ?
C99 C104 C106 130.4(9) . . ?
O37 C105 N8 125.0(8) . . ?
O37 C105 C103 129.8(8) . . ?
N8 C105 C103 105.2(6) . . ?
O38 C106 N8 123.2(9) . . ?
O38 C106 C104 130.2(8) . . ?
N8 C106 C104 106.6(6) . . ?
N8 C107 C112 108.9(7) . . ?
N8 C107 C108 110.8(7) . . ?
C112 C107 C108 114.3(7) . . ?
N8 C107 H107 107.5 . . ?
C112 C107 H107 107.5 . . ?
C108 C107 H107 107.5 . . ?
C109 C108 C107 113.1(8) . . ?
C109 C108 H10A 108.9 . . ?
C107 C108 H10A 108.9 . . ?
C109 C108 H10B 108.9 . . ?
C107 C108 H10B 108.9 . . ?
H10A C108 H10B 107.8 . . ?
C110 C109 C108 111.9(9) . . ?
C110 C109 C111 110.1(9) . . ?
C108 C109 C111 112.3(8) . . ?
C110 C109 H109 107.4 . . ?
C108 C109 H109 107.4 . . ?
C111 C109 H109 107.4 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O39 C112 O40 126.4(8) . . ?
O39 C112 C107 115.4(8) . . ?
O40 C112 C107 118.0(8) . . ?
S5A C113 D11A 109.5 . . ?
S5A C113 D11B 109.5 . . ?
D11A C113 D11B 109.5 . . ?
S5A C113 D11C 109.5 . . ?
D11A C113 D11C 109.5 . . ?
D11B C113 D11C 109.5 . . ?
S6B C115 D11D 109.5 . . ?
S6B C115 D11E 109.5 . . ?
D11D C115 D11E 109.5 . . ?
S6B C115 D11F 109.5 . . ?
D11D C115 D11F 109.5 . . ?
D11E C115 D11F 109.5 . . ?
S5A C114 D11G 109.5 . . ?
S5A C114 D11H 109.5 . . ?
D11G C114 D11H 109.5 . . ?
S5A C114 D11I 109.5 . . ?
D11G C114 D11I 109.5 . . ?
D11H C114 D11I 109.5 . . ?
S5B C117 D11M 109.5 . . ?
S5B C117 D11N 109.5 . . ?
D11M C117 D11N 109.5 . . ?
S5B C117 D11O 109.5 . . ?
D11M C117 D11O 109.5 . . ?
D11N C117 D11O 109.5 . . ?
S6A C117 D11J 109.5 . . ?
S6A C117 D11K 109.5 . . ?
D11J C117 D11K 109.5 . . ?
S6A C117 D11L 109.5 . . ?
D11J C117 D11L 109.5 . . ?
D11K C117 D11L 109.5 . . ?
S6A C118 D11P 109.5 . . ?
S6A C118 D11Q 109.5 . . ?
D11P C118 D11Q 109.5 . . ?
S6A C118 D11R 109.5 . . ?
D11P C118 D11R 109.5 . . ?
D11Q C118 D11R 109.5 . . ?
S5B C118 D11S 109.5 . . ?
S5B C118 D11T 109.5 . . ?
D11S C118 D11T 109.5 . . ?
S5B C118 D11U 109.5 . . ?
D11S C118 D11U 109.5 . . ?
D11T C118 D11U 109.5 . . ?
O46 S8 C125 119.7(16) . . ?
O46 S8 C124 105.3(12) . . ?
C125 S8 C124 92.6(17) . . ?
S8 C124 D12A 109.5 . . ?
S8 C124 D12B 109.5 . . ?
D12A C124 D12B 109.5 . . ?
S8 C124 D12C 109.5 . . ?
D12A C124 D12C 109.5 . . ?
D12B C124 D12C 109.5 . . ?
S8 C125 D12D 109.5 . . ?
S8 C125 D12E 109.5 . . ?
D12D C125 D12E 109.5 . . ?
S8 C125 D12F 109.5 . . ?
D12D C125 D12F 109.5 . . ?
D12E C125 D12F 109.5 . . ?
O47 S9 C122 107(2) . . ?
O47 S9 C123 105(2) . . ?
C122 S9 C123 90.6(17) . . ?
S9 C122 D12G 109.5 . . ?
S9 C122 D12H 109.5 . . ?
D12G C122 D12H 109.5 . . ?
S9 C122 D12I 109.5 . . ?
D12G C122 D12I 109.5 . . ?
D12H C122 D12I 109.5 . . ?
S9 C123 D12J 109.5 . . ?
S9 C123 D12K 109.5 . . ?
D12J C123 D12K 109.5 . . ?
S9 C123 D12L 109.5 . . ?
D12J C123 D12L 109.5 . . ?
D12K C123 D12L 109.5 . . ?
C120 S7 O45 101.7(16) . . ?
C120 S7 C121 113(3) . . ?
O45 S7 C121 95(2) . . ?
S7 C120 D12M 109.5 . . ?
S7 C120 D12N 109.5 . . ?
D12M C120 D12N 109.5 . . ?
S7 C120 D12O 109.5 . . ?
D12M C120 D12O 109.5 . . ?
D12N C120 D12O 109.5 . . ?
S7 C121 D12P 109.5 . . ?
S7 C121 D12Q 109.5 . . ?
D12P C121 D12Q 109.5 . . ?
S7 C121 D12R 109.5 . . ?
D12P C121 D12R 109.5 . . ?
D12Q C121 D12R 109.5 . . ?
O48 S10 C127 112.7(17) . . ?
O48 S10 C126 110.2(17) . . ?
C127 S10 C126 98.0(16) . . ?
S10 C126 D12S 109.5 . . ?
S10 C126 D12T 109.5 . . ?
D12S C126 D12T 109.5 . . ?
S10 C126 D12U 109.5 . . ?
D12S C126 D12U 109.5 . . ?
D12T C126 D12U 109.5 . . ?
S10 C127 D12V 109.5 . . ?
S10 C127 D12W 109.5 . . ?
D12V C127 D12W 109.5 . . ?
S10 C127 D12X 109.5 . . ?
D12V C127 D12X 109.5 . . ?
D12W C127 D12X 109.5 . . ?
S6B C116 D11V 109.5 . . ?
S6B C116 D11W 109.5 . . ?
D11V C116 D11W 109.5 . . ?
S6B C116 D11X 109.5 . . ?
D11V C116 D11X 109.5 . . ?
D11W C116 D11X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C118 S6A O43A Cu3 149.5(16) . . . . ?
C117 S6A O43A Cu3 -112.8(17) . . . . ?
C117 S5B O43B Cu2 141.4(16) . . . . ?
C118 S5B O43B Cu2 -122.1(19) . . . . ?
C113 S5A O44A Cu2 125.9(15) . . . . ?
C114 S5A O44A Cu2 -144(3) . . . . ?
C115 S6B O44B Cu3 115.6(15) . . . . ?
C116 S6B O44B Cu3 -104(2) . . . . ?
Cu2 O2 C1 O1 -6.7(17) . . . . ?
Cu2 O2 C1 C2 169.0(7) . . . . ?
Cu1 O1 C1 O2 -3.2(16) . . . . ?
Cu1 O1 C1 C2 -178.9(7) . . . . ?
C7 N1 C2 C3 -79.6(15) . . . . ?
C8 N1 C2 C3 114.5(14) . . . . ?
C7 N1 C2 C1 45.1(18) . . . . ?
C8 N1 C2 C1 -120.8(12) . . . . ?
O2 C1 C2 N1 43.2(15) . . . . ?
O1 C1 C2 N1 -140.5(11) . . . . ?
O2 C1 C2 C3 162.5(10) . . . . ?
O1 C1 C2 C3 -21.1(14) . . . . ?
N1 C2 C3 C4 -69.1(13) . . . . ?
C1 C2 C3 C4 171.7(9) . . . . ?
C2 C3 C4 C5 166.0(11) . . . . ?
C2 C3 C4 C6 -65.7(15) . . . . ?
C8 N1 C7 O3 173.4(12) . . . . ?
C2 N1 C7 O3 7(2) . . . . ?
C8 N1 C7 C10 -8.5(13) . . . . ?
C2 N1 C7 C10 -175.4(11) . . . . ?
C7 N1 C8 O4 -173.7(14) . . . . ?
C2 N1 C8 O4 -6(2) . . . . ?
C7 N1 C8 C9 8.5(14) . . . . ?
C2 N1 C8 C9 176.4(9) . . . . ?
O4 C8 C9 C14 -5(2) . . . . ?
N1 C8 C9 C14 172.3(12) . . . . ?
O4 C8 C9 C10 177.6(15) . . . . ?
N1 C8 C9 C10 -4.7(12) . . . . ?
C14 C9 C10 C11 7.2(15) . . . . ?
C8 C9 C10 C11 -175.4(9) . . . . ?
C14 C9 C10 C7 -177.5(10) . . . . ?
C8 C9 C10 C7 -0.2(11) . . . . ?
O3 C7 C10 C11 -1.8(18) . . . . ?
N1 C7 C10 C11 -179.7(9) . . . . ?
O3 C7 C10 C9 -176.7(12) . . . . ?
N1 C7 C10 C9 5.4(11) . . . . ?
C9 C10 C11 C12 -5.9(12) . . . . ?
C7 C10 C11 C12 179.8(8) . . . . ?
C10 C11 C12 C13 2.8(13) . . . . ?
C10 C11 C12 S1 178.0(6) . . . . ?
O6 S1 C12 C13 -15.6(9) . . . . ?
O5 S1 C12 C13 -145.7(8) . . . . ?
C16 S1 C12 C13 99.1(9) . . . . ?
O6 S1 C12 C11 168.9(7) . . . . ?
O5 S1 C12 C11 38.8(8) . . . . ?
C16 S1 C12 C11 -76.4(8) . . . . ?
C11 C12 C13 C14 -0.7(15) . . . . ?
S1 C12 C13 C14 -175.9(8) . . . . ?
C10 C9 C14 C13 -4.7(17) . . . . ?
C8 C9 C14 C13 178.6(12) . . . . ?
C12 C13 C14 C9 1.5(17) . . . . ?
C20 C15 C16 C17 -0.9(16) . . . . ?
C20 C15 C16 S1 175.7(8) . . . . ?
O6 S1 C16 C17 -146.1(10) . . . . ?
O5 S1 C16 C17 -14.3(10) . . . . ?
C12 S1 C16 C17 99.3(10) . . . . ?
O6 S1 C16 C15 37.0(11) . . . . ?
O5 S1 C16 C15 168.8(8) . . . . ?
C12 S1 C16 C15 -77.5(9) . . . . ?
C15 C16 C17 C18 -1.2(19) . . . . ?
S1 C16 C17 C18 -177.9(11) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C18 C19 C22 176.6(12) . . . . ?
C18 C19 C20 C15 -1.0(18) . . . . ?
C22 C19 C20 C15 -179.2(10) . . . . ?
C18 C19 C20 C21 -179.4(13) . . . . ?
C22 C19 C20 C21 2.4(13) . . . . ?
C16 C15 C20 C19 2.0(15) . . . . ?
C16 C15 C20 C21 180.0(12) . . . . ?
C22 N2 C21 O8 174.0(15) . . . . ?
C23 N2 C21 O8 -2(3) . . . . ?
C22 N2 C21 C20 -1.1(16) . . . . ?
C23 N2 C21 C20 -177.6(13) . . . . ?
C19 C20 C21 O8 -175.4(17) . . . . ?
C15 C20 C21 O8 6(3) . . . . ?
C19 C20 C21 N2 -0.9(15) . . . . ?
C15 C20 C21 N2 -179.1(12) . . . . ?
C21 N2 C22 O7 -177.9(13) . . . . ?
C23 N2 C22 O7 -1(2) . . . . ?
C21 N2 C22 C19 2.5(15) . . . . ?
C23 N2 C22 C19 179.0(12) . . . . ?
C20 C19 C22 O7 177.3(13) . . . . ?
C18 C19 C22 O7 -1(2) . . . . ?
C20 C19 C22 N2 -3.1(13) . . . . ?
C18 C19 C22 N2 178.9(12) . . . . ?
C22 N2 C23 C28 -117.6(14) . . . . ?
C21 N2 C23 C28 58(2) . . . . ?
C22 N2 C23 C24 116.7(15) . . . . ?
C21 N2 C23 C24 -67.4(16) . . . . ?
N2 C23 C24 C25A -55(2) . . . . ?
C28 C23 C24 C25A -176.2(17) . . . . ?
C23 C24 C25A C26A -65(2) . . . . ?
C23 C24 C25A C27A 174(2) . . . . ?
Cu3 O9 C28 O10 -5.1(18) . . . . ?
Cu3 O9 C28 C23 174.4(9) . . . . ?
Cu4 O10 C28 O9 -6.5(17) . . . . ?
Cu4 O10 C28 C23 174.0(8) . . . . ?
N2 C23 C28 O9 34.3(18) . . . . ?
C24 C23 C28 O9 156.3(13) . . . . ?
N2 C23 C28 O10 -146.2(12) . . . . ?
C24 C23 C28 O10 -24.1(15) . . . . ?
Cu1 O11 C29 O12 -5.3(10) . . . . ?
Cu1 O11 C29 C30 177.6(5) . . . . ?
Cu2 O12 C29 O11 -6.6(11) . . . . ?
Cu2 O12 C29 C30 170.5(5) . . . . ?
C36 N3 C30 C31 121.2(8) . . . . ?
C35 N3 C30 C31 -67.9(10) . . . . ?
C36 N3 C30 C29 -110.6(8) . . . . ?
C35 N3 C30 C29 60.3(10) . . . . ?
O11 C29 C30 N3 -148.5(7) . . . . ?
O12 C29 C30 N3 34.0(9) . . . . ?
O11 C29 C30 C31 -22.0(10) . . . . ?
O12 C29 C30 C31 160.6(7) . . . . ?
N3 C30 C31 C32 -64.0(10) . . . . ?
C29 C30 C31 C32 171.2(7) . . . . ?
C30 C31 C32 C34 -60.2(13) . . . . ?
C30 C31 C32 C33 176.0(10) . . . . ?
C36 N3 C35 O14 172.9(10) . . . . ?
C30 N3 C35 O14 1.0(15) . . . . ?
C36 N3 C35 C38 -6.4(9) . . . . ?
C30 N3 C35 C38 -178.3(7) . . . . ?
C35 N3 C36 O13 -175.8(9) . . . . ?
C30 N3 C36 O13 -3.9(13) . . . . ?
C35 N3 C36 C37 6.2(9) . . . . ?
C30 N3 C36 C37 178.1(7) . . . . ?
O13 C36 C37 C42 0.6(15) . . . . ?
N3 C36 C37 C42 178.5(9) . . . . ?
O13 C36 C37 C38 178.7(9) . . . . ?
N3 C36 C37 C38 -3.4(8) . . . . ?
C42 C37 C38 C39 0.9(12) . . . . ?
C36 C37 C38 C39 -177.4(7) . . . . ?
C42 C37 C38 C35 177.8(8) . . . . ?
C36 C37 C38 C35 -0.4(9) . . . . ?
O14 C35 C38 C39 1.4(16) . . . . ?
N3 C35 C38 C39 -179.3(8) . . . . ?
O14 C35 C38 C37 -175.2(10) . . . . ?
N3 C35 C38 C37 4.0(9) . . . . ?
C37 C38 C39 C40 -2.9(11) . . . . ?
C35 C38 C39 C40 -179.1(8) . . . . ?
C38 C39 C40 C41 3.0(12) . . . . ?
C38 C39 C40 S4 177.4(6) . . . . ?
C42 C41 C40 C39 -1.1(15) . . . . ?
C42 C41 C40 S4 -175.4(8) . . . . ?
O15 S4 C40 C39 31.1(8) . . . . ?
O16 S4 C40 C39 162.2(7) . . . . ?
C44 S4 C40 C39 -84.5(7) . . . . ?
O15 S4 C40 C41 -154.4(8) . . . . ?
O16 S4 C40 C41 -23.2(9) . . . . ?
C44 S4 C40 C41 90.0(8) . . . . ?
C38 C37 C42 C41 1.2(13) . . . . ?
C36 C37 C42 C41 179.0(8) . . . . ?
C40 C41 C42 C37 -1.1(15) . . . . ?
C48 C43 C44 C45 -1.5(12) . . . . ?
C48 C43 C44 S4 173.5(6) . . . . ?
O15 S4 C44 C45 -16.2(8) . . . . ?
O16 S4 C44 C45 -149.2(8) . . . . ?
C40 S4 C44 C45 98.0(7) . . . . ?
O15 S4 C44 C43 168.7(7) . . . . ?
O16 S4 C44 C43 35.8(8) . . . . ?
C40 S4 C44 C43 -77.1(7) . . . . ?
C43 C44 C45 C46 0.5(14) . . . . ?
S4 C44 C45 C46 -174.5(8) . . . . ?
C44 C45 C46 C47 1.5(15) . . . . ?
C45 C46 C47 C48 -2.6(15) . . . . ?
C45 C46 C47 C50 175.6(11) . . . . ?
C44 C43 C48 C47 0.3(13) . . . . ?
C44 C43 C48 C49 -177.9(10) . . . . ?
C46 C47 C48 C43 1.7(15) . . . . ?
C50 C47 C48 C43 -176.8(9) . . . . ?
C46 C47 C48 C49 -179.7(10) . . . . ?
C50 C47 C48 C49 1.7(12) . . . . ?
C50 N4 C49 O17 -179.5(14) . . . . ?
C51 N4 C49 O17 1(2) . . . . ?
C50 N4 C49 C48 -0.8(14) . . . . ?
C51 N4 C49 C48 179.5(12) . . . . ?
C43 C48 C49 O17 -4(2) . . . . ?
C47 C48 C49 O17 178.0(12) . . . . ?
C43 C48 C49 N4 177.7(10) . . . . ?
C47 C48 C49 N4 -0.7(12) . . . . ?
C49 N4 C50 O18 179.7(15) . . . . ?
C51 N4 C50 O18 -1(3) . . . . ?
C49 N4 C50 C47 1.8(15) . . . . ?
C51 N4 C50 C47 -178.5(12) . . . . ?
C48 C47 C50 O18 180.0(16) . . . . ?
C46 C47 C50 O18 2(2) . . . . ?
C48 C47 C50 N4 -2.2(14) . . . . ?
C46 C47 C50 N4 179.4(11) . . . . ?
C50 N4 C51 C52 108(2) . . . . ?
C49 N4 C51 C52 -71.9(16) . . . . ?
C50 N4 C51 C56 -123.1(15) . . . . ?
C49 N4 C51 C56 57(2) . . . . ?
N4 C51 C52 C53 -75(2) . . . . ?
C56 C51 C52 C53 158.5(15) . . . . ?
C51 C52 C53 C55 -176(2) . . . . ?
C51 C52 C53 C54 -61(4) . . . . ?
Cu3 O19 C56 O20 -8.0(16) . . . . ?
Cu3 O19 C56 C51 171.3(9) . . . . ?
Cu4 O20 C56 O19 -4.4(16) . . . . ?
Cu4 O20 C56 C51 176.3(10) . . . . ?
N4 C51 C56 O19 35(2) . . . . ?
C52 C51 C56 O19 164.1(14) . . . . ?
N4 C51 C56 O20 -145.7(14) . . . . ?
C52 C51 C56 O20 -16(2) . . . . ?
Cu1 O21 C57 O22 -4.7(12) . . . . ?
Cu1 O21 C57 C58 177.3(5) . . . . ?
Cu2 O22 C57 O21 -6.7(12) . . . . ?
Cu2 O22 C57 C58 171.3(5) . . . . ?
C64 N5 C58 C59 108.0(9) . . . . ?
C63 N5 C58 C59 -74.7(9) . . . . ?
C64 N5 C58 C57 -123.9(8) . . . . ?
C63 N5 C58 C57 53.4(11) . . . . ?
O21 C57 C58 N5 -146.3(7) . . . . ?
O22 C57 C58 N5 35.4(10) . . . . ?
O21 C57 C58 C59 -20.8(11) . . . . ?
O22 C57 C58 C59 160.9(8) . . . . ?
N5 C58 C59 C60 -64.9(10) . . . . ?
C57 C58 C59 C60 170.8(7) . . . . ?
C58 C59 C60 C61 172.6(10) . . . . ?
C58 C59 C60 C62 -62.4(11) . . . . ?
C64 N5 C63 O23 178.4(8) . . . . ?
C58 N5 C63 O23 0.8(13) . . . . ?
C64 N5 C63 C70 -2.5(8) . . . . ?
C58 N5 C63 C70 180.0(7) . . . . ?
C63 N5 C64 O24 -178.3(8) . . . . ?
C58 N5 C64 O24 -0.7(12) . . . . ?
C63 N5 C64 C65 3.0(8) . . . . ?
C58 N5 C64 C65 -179.4(7) . . . . ?
O24 C64 C65 C66 -1.8(15) . . . . ?
N5 C64 C65 C66 176.8(9) . . . . ?
O24 C64 C65 C70 178.9(9) . . . . ?
N5 C64 C65 C70 -2.4(8) . . . . ?
C70 C65 C66 C67 -2.9(14) . . . . ?
C64 C65 C66 C67 177.9(9) . . . . ?
C65 C66 C67 C68 2.6(15) . . . . ?
C66 C67 C68 C69 -1.6(14) . . . . ?
C66 C67 C68 S3 -179.5(8) . . . . ?
O25 S3 C68 C67 -143.4(7) . . . . ?
O26 S3 C68 C67 -10.9(8) . . . . ?
C72 S3 C68 C67 103.0(7) . . . . ?
O25 S3 C68 C69 38.6(8) . . . . ?
O26 S3 C68 C69 171.1(6) . . . . ?
C72 S3 C68 C69 -75.0(7) . . . . ?
C67 C68 C69 C70 0.7(12) . . . . ?
S3 C68 C69 C70 178.6(6) . . . . ?
C68 C69 C70 C65 -1.0(11) . . . . ?
C68 C69 C70 C63 179.6(8) . . . . ?
C66 C65 C70 C69 2.2(13) . . . . ?
C64 C65 C70 C69 -178.5(7) . . . . ?
C66 C65 C70 C63 -178.3(8) . . . . ?
C64 C65 C70 C63 1.0(9) . . . . ?
O23 C63 C70 C69 -0.6(15) . . . . ?
N5 C63 C70 C69 -179.7(8) . . . . ?
O23 C63 C70 C65 179.9(9) . . . . ?
N5 C63 C70 C65 0.8(9) . . . . ?
C76 C71 C72 C73 -1.6(11) . . . . ?
C76 C71 C72 S3 176.3(5) . . . . ?
O25 S3 C72 C73 -10.7(8) . . . . ?
O26 S3 C72 C73 -143.2(7) . . . . ?
C68 S3 C72 C73 103.6(7) . . . . ?
O25 S3 C72 C71 171.3(6) . . . . ?
O26 S3 C72 C71 38.8(8) . . . . ?
C68 S3 C72 C71 -74.4(7) . . . . ?
C71 C72 C73 C74 0.7(14) . . . . ?
S3 C72 C73 C74 -177.1(7) . . . . ?
C72 C73 C74 C75 1.2(14) . . . . ?
C73 C74 C75 C76 -2.4(13) . . . . ?
C73 C74 C75 C78 178.5(9) . . . . ?
C74 C75 C76 C71 1.5(12) . . . . ?
C78 C75 C76 C71 -179.2(7) . . . . ?
C74 C75 C76 C77 -177.5(8) . . . . ?
C78 C75 C76 C77 1.8(8) . . . . ?
C72 C71 C76 C75 0.4(10) . . . . ?
C72 C71 C76 C77 179.2(7) . . . . ?
C78 N6 C77 O28 177.0(8) . . . . ?
C79 N6 C77 O28 -0.3(14) . . . . ?
C78 N6 C77 C76 -2.6(9) . . . . ?
C79 N6 C77 C76 -179.8(7) . . . . ?
C75 C76 C77 O28 -179.2(8) . . . . ?
C71 C76 C77 O28 2.0(14) . . . . ?
C75 C76 C77 N6 0.3(8) . . . . ?
C71 C76 C77 N6 -178.5(8) . . . . ?
C77 N6 C78 O27 -175.3(8) . . . . ?
C79 N6 C78 O27 1.9(14) . . . . ?
C77 N6 C78 C75 3.7(9) . . . . ?
C79 N6 C78 C75 -179.2(8) . . . . ?
C76 C75 C78 O27 175.5(9) . . . . ?
C74 C75 C78 O27 -5.3(16) . . . . ?
C76 C75 C78 N6 -3.3(9) . . . . ?
C74 C75 C78 N6 175.9(9) . . . . ?
C78 N6 C79 C80 111.0(9) . . . . ?
C77 N6 C79 C80 -72.2(11) . . . . ?
C78 N6 C79 C84 -121.7(8) . . . . ?
C77 N6 C79 C84 55.2(11) . . . . ?
N6 C79 C80 C81 -74.6(11) . . . . ?
C84 C79 C80 C81 161.5(9) . . . . ?
C79 C80 C81 C83 -66.0(15) . . . . ?
C79 C80 C81 C82 170.4(10) . . . . ?
Cu3 O30 C84 O29 -1.0(13) . . . . ?
Cu3 O30 C84 C79 176.1(6) . . . . ?
Cu4 O29 C84 O30 -10.3(12) . . . . ?
Cu4 O29 C84 C79 172.4(5) . . . . ?
N6 C79 C84 O30 34.0(11) . . . . ?
C80 C79 C84 O30 160.1(8) . . . . ?
N6 C79 C84 O29 -148.5(8) . . . . ?
C80 C79 C84 O29 -22.4(11) . . . . ?
Cu1 O31 C85 O32 -5.9(14) . . . . ?
Cu1 O31 C85 C86 178.1(7) . . . . ?
Cu2 O32 C85 O31 -5.0(13) . . . . ?
Cu2 O32 C85 C86 171.2(6) . . . . ?
C91 N7 C86 C87 -73.8(12) . . . . ?
C92 N7 C86 C87 116.5(13) . . . . ?
C91 N7 C86 C85 53.0(16) . . . . ?
C92 N7 C86 C85 -116.6(12) . . . . ?
O31 C85 C86 N7 -146.1(11) . . . . ?
O32 C85 C86 N7 37.5(14) . . . . ?
O31 C85 C86 C87 -18.5(13) . . . . ?
O32 C85 C86 C87 165.1(9) . . . . ?
N7 C86 C87 C88 -65.8(13) . . . . ?
C85 C86 C87 C88 168.3(9) . . . . ?
C86 C87 C88 C89 -60(2) . . . . ?
C86 C87 C88 C90 175.9(14) . . . . ?
C92 N7 C91 O33 174.6(10) . . . . ?
C86 N7 C91 O33 3.9(17) . . . . ?
C92 N7 C91 C94 -4.9(11) . . . . ?
C86 N7 C91 C94 -175.7(9) . . . . ?
C91 N7 C92 O34 -179.0(18) . . . . ?
C86 N7 C92 O34 -9(2) . . . . ?
C91 N7 C92 C93 7.2(13) . . . . ?
C86 N7 C92 C93 177.7(10) . . . . ?
O34 C92 C93 C94 -180(2) . . . . ?
N7 C92 C93 C94 -6.7(13) . . . . ?
O34 C92 C93 C98 6(3) . . . . ?
N7 C92 C93 C98 179.4(13) . . . . ?
C98 C93 C94 C95 -1.7(17) . . . . ?
C92 C93 C94 C95 -176.2(9) . . . . ?
C98 C93 C94 C91 178.5(11) . . . . ?
C92 C93 C94 C91 4.0(13) . . . . ?
O33 C91 C94 C93 -179.1(11) . . . . ?
N7 C91 C94 C93 0.5(10) . . . . ?
O33 C91 C94 C95 1.2(15) . . . . ?
N7 C91 C94 C95 -179.3(8) . . . . ?
C93 C94 C95 C96 2.7(13) . . . . ?
C91 C94 C95 C96 -177.6(8) . . . . ?
C94 C95 C96 C97 -2.9(14) . . . . ?
C94 C95 C96 S2 175.0(7) . . . . ?
O36 S2 C96 C97 -16.5(12) . . . . ?
O35 S2 C96 C97 -148.7(9) . . . . ?
C100 S2 C96 C97 100.6(10) . . . . ?
O36 S2 C96 C95 165.5(10) . . . . ?
O35 S2 C96 C95 33.2(10) . . . . ?
C100 S2 C96 C95 -77.5(10) . . . . ?
C95 C96 C97 C98 2.1(19) . . . . ?
S2 C96 C97 C98 -176.0(11) . . . . ?
C96 C97 C98 C93 -1(2) . . . . ?
C94 C93 C98 C97 1(2) . . . . ?
C92 C93 C98 C97 174.1(13) . . . . ?
C104 C99 C100 C101 0.0(17) . . . . ?
C104 C99 C100 S2 176.5(8) . . . . ?
O36 S2 C100 C99 31.1(15) . . . . ?
O35 S2 C100 C99 165.6(9) . . . . ?
C96 S2 C100 C99 -86.0(10) . . . . ?
O36 S2 C100 C101 -152.4(14) . . . . ?
O35 S2 C100 C101 -17.9(11) . . . . ?
C96 S2 C100 C101 90.4(11) . . . . ?
C99 C100 C101 C102 2.1(18) . . . . ?
S2 C100 C101 C102 -174.3(9) . . . . ?
C100 C101 C102 C103 -4.5(16) . . . . ?
C101 C102 C103 C104 5.4(15) . . . . ?
C101 C102 C103 C105 -179.9(9) . . . . ?
C102 C103 C104 C99 -3.5(14) . . . . ?
C105 C103 C104 C99 -179.1(9) . . . . ?
C102 C103 C104 C106 178.7(9) . . . . ?
C105 C103 C104 C106 3.0(9) . . . . ?
C100 C99 C104 C103 0.6(15) . . . . ?
C100 C99 C104 C106 178.0(10) . . . . ?
C106 N8 C105 O37 -173.7(8) . . . . ?
C107 N8 C105 O37 -2.7(13) . . . . ?
C106 N8 C105 C103 4.5(8) . . . . ?
C107 N8 C105 C103 175.5(7) . . . . ?
C104 C103 C105 O37 173.5(9) . . . . ?
C102 C103 C105 O37 -1.9(15) . . . . ?
C104 C103 C105 N8 -4.6(9) . . . . ?
C102 C103 C105 N8 180.0(9) . . . . ?
C105 N8 C106 O38 174.0(9) . . . . ?
C107 N8 C106 O38 3.0(13) . . . . ?
C105 N8 C106 C104 -2.8(9) . . . . ?
C107 N8 C106 C104 -173.8(7) . . . . ?
C103 C104 C106 O38 -176.8(10) . . . . ?
C99 C104 C106 O38 5.6(18) . . . . ?
C103 C104 C106 N8 -0.3(10) . . . . ?
C99 C104 C106 N8 -177.9(10) . . . . ?
C105 N8 C107 C112 -115.7(8) . . . . ?
C106 N8 C107 C112 54.2(10) . . . . ?
C105 N8 C107 C108 117.8(8) . . . . ?
C106 N8 C107 C108 -72.4(9) . . . . ?
N8 C107 C108 C109 -74.3(9) . . . . ?
C112 C107 C108 C109 162.2(8) . . . . ?
C107 C108 C109 C110 -73.3(12) . . . . ?
C107 C108 C109 C111 162.3(8) . . . . ?
Cu3 O39 C112 O40 -5.0(15) . . . . ?
Cu3 O39 C112 C107 170.4(6) . . . . ?
Cu4 O40 C112 O39 -8.4(14) . . . . ?
Cu4 O40 C112 C107 176.3(6) . . . . ?
N8 C107 C112 O39 36.4(11) . . . . ?
C108 C107 C112 O39 160.9(9) . . . . ?
N8 C107 C112 O40 -147.7(8) . . . . ?
C108 C107 C112 O40 -23.2(12) . . . . ?

_refine_diff_density_max         1.318
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.090




####################################################################### 
# 
# 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_mixed_sq
_database_code_depnum_ccdc_archive 'CCDC 1422160'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-09-25 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         'C114 H116 Cu4 N8 O44 S4, C4 H9 N O'
_chemical_formula_sum            'C118 H125 Cu4 N9 O45 S4'
_chemical_formula_weight         2771.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   33.892(4)
_cell_length_b                   15.712(3)
_cell_length_c                   62.235(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.151(5)
_cell_angle_gamma                90
_cell_volume                     32135(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    253460
_cell_measurement_theta_min      1.239
_cell_measurement_theta_max      27.945

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             11488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            253460
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_theta_min         1.239
_diffrn_reflns_theta_max         27.945
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             37475
_reflns_number_gt                31813
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+434.7740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37475
_refine_ls_number_parameters     1669
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.2863
_refine_ls_wR_factor_gt          0.2806
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT222_mixed_sq            
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: Some disordered isobutyl groups could not be accurately modelled.
The residual large displacement parameters are the best descriptor of the disorder and have been
left in the refinement model.
;

# end Validation Reply Form

# SQUEEZE RESULTS (Version = 100215)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.467 0.000 2236 609 ' '
2 0.000 0.614 0.250 1322 330 ' '
3 -0.026 0.474 0.500 2236 609 ' '
4 0.000 0.384 0.750 1321 330 ' '
5 0.126 1.114 0.372 293 65 ' '
6 0.126 -0.114 0.872 293 65 ' '
7 0.374 0.614 0.128 293 65 ' '
8 0.374 0.386 0.628 293 65 ' '
9 0.626 0.614 0.372 293 65 ' '
10 0.626 0.386 0.872 293 65 ' '
11 0.874 0.114 0.128 293 65 ' '
12 0.874 0.886 0.628 293 65 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Voids 1-4 exist between the cages.
Voids 5-12 are equal and centred on the midpoint of each cage in the P1 cell.
Calculates for approximately 5 DMA molecules, although difficult to unambiguously assign.
;

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 0.23732(2) 0.44922(5) 0.67892(2) 0.03811(16) Uani 1 1 d . . . . .
Cu2 Cu 0.29507(2) 0.41970(4) 0.65809(2) 0.03525(15) Uani 1 1 d . . . . .
Cu3 Cu 0.45032(2) 0.33289(4) 0.59552(2) 0.03498(15) Uani 1 1 d . . . . .
Cu4 Cu 0.50756(2) 0.29755(4) 0.57480(2) 0.04144(17) Uani 1 1 d D . . . .
S1 S 0.42310(7) -0.04681(12) 0.69108(3) 0.0611(5) Uani 1 1 d . . . . .
S2 S 0.53144(6) 0.6293(2) 0.71442(7) 0.1366(17) Uani 1 1 d . . . . .
S3 S 0.32280(7) 0.81143(16) 0.56968(6) 0.0966(9) Uani 1 1 d . . . . .
S4 S 0.20874(7) 0.1655(2) 0.53299(3) 0.0961(9) Uani 1 1 d . . . . .
O1 O 0.28229(12) 0.4285(3) 0.70545(7) 0.0464(9) Uani 1 1 d . . . . .
O2 O 0.32872(11) 0.3876(3) 0.68727(6) 0.0407(8) Uani 1 1 d . . . . .
O3 O 0.31636(14) 0.2158(3) 0.70902(8) 0.0559(11) Uani 1 1 d . . . . .
O4 O 0.43561(17) 0.3604(5) 0.73371(12) 0.097(2) Uani 1 1 d . . . . .
O5 O 0.39075(19) -0.0957(3) 0.69616(9) 0.0715(15) Uani 1 1 d . . . . .
O6 O 0.46439(18) -0.0781(4) 0.69719(8) 0.0725(16) Uani 1 1 d . . . . .
O7 O 0.35578(15) 0.0467(4) 0.57981(8) 0.0713(15) Uani 1 1 d . . . . .
O8 O 0.48930(13) 0.0557(3) 0.61746(7) 0.0532(11) Uani 1 1 d . . . . .
O9 O 0.43705(11) 0.2115(2) 0.58943(7) 0.0406(8) Uani 1 1 d . . . . .
O10 O 0.48027(13) 0.1881(3) 0.56808(7) 0.0458(9) Uani 1 1 d . . . . .
O11 O 0.25486(13) 0.5686(3) 0.67946(8) 0.0497(10) Uani 1 1 d . . . . .
O12 O 0.30812(12) 0.5394(3) 0.66499(7) 0.0465(9) Uani 1 1 d . . . . .
O13 O 0.35936(16) 0.6022(4) 0.71154(9) 0.0695(14) Uani 1 1 d . . . . .
O14 O 0.3494(2) 0.7669(4) 0.65073(11) 0.0862(18) Uani 1 1 d . . . . .
O15 O 0.5344(2) 0.6281(8) 0.73785(15) 0.174(6) Uani 1 1 d . . . . .
O16 O 0.56159(19) 0.6762(6) 0.7055(2) 0.169(5) Uani 1 1 d . . . . .
O17 O 0.5254(2) 0.2086(5) 0.68527(10) 0.094(2) Uani 1 1 d . . . . .
O18 O 0.55905(14) 0.4204(3) 0.64300(9) 0.0576(12) Uani 1 1 d . . . . .
O19 O 0.48988(11) 0.2990(3) 0.62220(6) 0.0415(8) Uani 1 1 d . . . . .
O20 O 0.53659(12) 0.2555(3) 0.60454(7) 0.0434(9) Uani 1 1 d . . . . .
O21 O 0.20158(11) 0.4657(3) 0.64899(6) 0.0414(9) Uani 1 1 d . . . . .
O22 O 0.25330(11) 0.4540(3) 0.63204(6) 0.0412(8) Uani 1 1 d . . . . .
O23 O 0.23001(15) 0.6404(3) 0.62359(9) 0.0608(12) Uani 1 1 d . . . . .
O24 O 0.1995(2) 0.4578(5) 0.56524(11) 0.108(3) Uani 1 1 d . . . . .
O25 O 0.3144(2) 0.8772(4) 0.58586(19) 0.137(4) Uani 1 1 d . . . . .
O26 O 0.3208(2) 0.8279(8) 0.54748(17) 0.168(5) Uani 1 1 d . . . . .
O27 O 0.51094(19) 0.6702(4) 0.62829(9) 0.0754(15) Uani 1 1 d . . . . .
O28 O 0.45294(19) 0.5765(4) 0.55859(8) 0.0748(16) Uani 1 1 d . . . . .
O29 O 0.47535(12) 0.4474(3) 0.59730(7) 0.0439(9) Uani 1 1 d . . . . .
O30 O 0.52813(13) 0.4116(3) 0.58329(8) 0.0499(10) Uani 1 1 d . . . . .
O31 O 0.22788(11) 0.3268(3) 0.67557(7) 0.0414(8) Uani 1 1 d . . . . .
O32 O 0.27219(11) 0.3039(2) 0.65444(6) 0.0384(8) Uani 1 1 d . . . . .
O33 O 0.18965(13) 0.2785(3) 0.61872(8) 0.0516(10) Uani 1 1 d . . . . .
O34 O 0.27365(18) 0.0536(3) 0.64284(9) 0.0707(14) Uani 1 1 d . . . . .
O35 O 0.1704(2) 0.2076(8) 0.52766(11) 0.146(4) Uani 1 1 d . . . . .
O36 O 0.2154(3) 0.0944(7) 0.52073(11) 0.137(4) Uani 1 1 d . . . . .
O37 O 0.3315(4) 0.5082(7) 0.52966(18) 0.183(6) Uani 1 1 d . . . . .
O38 O 0.3759(2) 0.2370(5) 0.52789(11) 0.087(2) Uani 1 1 d . . . . .
O39 O 0.41699(13) 0.3630(3) 0.56660(7) 0.0539(11) Uani 1 1 d . . . . .
O40 O 0.46739(17) 0.3502(3) 0.54935(7) 0.0590(12) Uani 1 1 d . . . . .
O41 O 0.19448(14) 0.4664(4) 0.69904(8) 0.0638(14) Uani 1 1 d D . . . .
H41 H 0.1852(15) 0.430(3) 0.7070(7) 0.096 Uiso 1 1 d D U . . .
O42 O 0.34217(16) 0.3940(4) 0.64208(10) 0.0812(18) Uani 1 1 d D . . . .
H42A H 0.3627 0.3617 0.6474 0.122 Uiso 1 1 d DR U . . .
H42B H 0.3558 0.4382 0.6401 0.122 Uiso 1 1 d DR U . . .
O43 O 0.40520(19) 0.3615(6) 0.61222(12) 0.106(2) Uani 1 1 d D . . . .
H43A H 0.3916 0.4082 0.6105 0.159 Uiso 1 1 d DR U . . .
H43B H 0.3842 0.3295 0.6112 0.159 Uiso 1 1 d DR U . . .
O44 O 0.5526(2) 0.2693(4) 0.55700(11) 0.0830(19) Uani 1 1 d D . . . .
H44 H 0.559(2) 0.2161(12) 0.5579(13) 0.125 Uiso 1 1 d D U . . .
O45 O 0.50232(18) 0.8684(4) 0.65047(11) 0.0804(17) Uani 1 1 d . . . . .
N1 N 0.37039(15) 0.3044(3) 0.72321(8) 0.0464(11) Uani 1 1 d . . . . .
N2 N 0.42559(14) 0.0442(3) 0.59311(8) 0.0401(10) Uani 1 1 d . . . . .
N3 N 0.34291(16) 0.6881(3) 0.68045(10) 0.0532(13) Uani 1 1 d . . . . .
N4 N 0.54541(15) 0.2992(3) 0.66064(8) 0.0450(11) Uani 1 1 d . . . . .
N5 N 0.20828(15) 0.5374(4) 0.59688(8) 0.0472(12) Uani 1 1 d . . . . .
N6 N 0.48970(17) 0.6127(3) 0.59303(9) 0.0476(12) Uani 1 1 d . . . . .
N7 N 0.22919(15) 0.1670(3) 0.63622(8) 0.0445(11) Uani 1 1 d . . . . .
N8 N 0.3621(3) 0.3775(6) 0.52728(11) 0.100(3) Uani 1 1 d . . . . .
N9 N 0.5703(2) 0.8709(5) 0.66367(15) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.31625(17) 0.3998(3) 0.70450(9) 0.0397(11) Uani 1 1 d . . . . .
C2 C 0.34632(19) 0.3790(4) 0.72652(10) 0.0459(13) Uani 1 1 d . . . . .
H2 H 0.3656 0.4280 0.7301 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3282(2) 0.3675(5) 0.74596(10) 0.0608(18) Uani 1 1 d D . . . .
H3A H 0.3186 0.3080 0.7462 0.073 Uiso 1 1 calc R U . . .
H3B H 0.3042 0.4052 0.7441 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3579(3) 0.3871(11) 0.76821(13) 0.121(5) Uani 1 1 d D . . . .
H4 H 0.3846 0.3587 0.7689 0.146 Uiso 1 1 calc R U . . .
C5 C 0.3418(4) 0.3586(12) 0.78741(16) 0.157(7) Uani 1 1 d . . . . .
H5A H 0.3616 0.3722 0.8013 0.235 Uiso 1 1 calc R U . . .
H5B H 0.3161 0.3879 0.7870 0.235 Uiso 1 1 calc R U . . .
H5C H 0.3371 0.2970 0.7865 0.235 Uiso 1 1 calc R U . . .
C6 C 0.3641(4) 0.4864(12) 0.7701(2) 0.170(9) Uani 1 1 d . . . . .
H6A H 0.3754 0.5065 0.7579 0.254 Uiso 1 1 calc R U . . .
H6B H 0.3830 0.5003 0.7843 0.254 Uiso 1 1 calc R U . . .
H6C H 0.3379 0.5141 0.7692 0.254 Uiso 1 1 calc R U . . .
C7 C 0.4126(2) 0.3028(5) 0.72627(12) 0.0629(19) Uani 1 1 d . . . . .
C8 C 0.35226(18) 0.2286(4) 0.71395(9) 0.0434(12) Uani 1 1 d . . . . .
C9 C 0.38597(19) 0.1736(4) 0.71118(9) 0.0460(13) Uani 1 1 d . . . . .
C10 C 0.4225(2) 0.2164(5) 0.71885(12) 0.0596(18) Uani 1 1 d . . . . .
C11 C 0.4592(3) 0.1819(7) 0.71876(19) 0.097(4) Uani 1 1 d . . . . .
H11 H 0.4838 0.2123 0.7243 0.116 Uiso 1 1 calc R U . . .
C12 C 0.4591(3) 0.0980(6) 0.71002(16) 0.079(3) Uani 1 1 d . . . . .
H12 H 0.4839 0.0713 0.7094 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4226(2) 0.0559(5) 0.70255(11) 0.0608(18) Uani 1 1 d . . . . .
C14 C 0.3850(2) 0.0920(4) 0.70290(9) 0.0472(13) Uani 1 1 d . . . . .
H14 H 0.3601 0.0619 0.6977 0.057 Uiso 1 1 calc R U . . .
C15 C 0.44093(19) -0.0021(4) 0.65213(10) 0.0477(14) Uani 1 1 d . . . . .
H15 H 0.4687 0.0008 0.6601 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4102(2) -0.0251(4) 0.66231(11) 0.0507(15) Uani 1 1 d . . . . .
C17 C 0.3696(2) -0.0274(5) 0.65118(12) 0.0614(18) Uani 1 1 d . . . . .
H17 H 0.3497 -0.0421 0.6590 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3577(2) -0.0086(6) 0.62891(12) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.3299 -0.0103 0.6211 0.080 Uiso 1 1 calc R U . . .
C19 C 0.3881(2) 0.0131(4) 0.61832(11) 0.0510(14) Uani 1 1 d . . . . .
C20 C 0.42865(18) 0.0163(4) 0.62984(10) 0.0425(12) Uani 1 1 d . . . . .
C21 C 0.45360(18) 0.0410(4) 0.61385(10) 0.0424(12) Uani 1 1 d . . . . .
C22 C 0.3856(2) 0.0358(4) 0.59480(11) 0.0513(14) Uani 1 1 d . . . . .
C23 C 0.43690(18) 0.0752(4) 0.57325(9) 0.0426(12) Uani 1 1 d . . . . .
H23 H 0.4114 0.0782 0.5611 0.051 Uiso 1 1 calc R U . . .
C24 C 0.46554(19) 0.0135(4) 0.56561(10) 0.0476(13) Uani 1 1 d . . . . .
H24A H 0.4725 0.0377 0.5523 0.057 Uiso 1 1 calc R U . . .
H24B H 0.4910 0.0095 0.5774 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4490(2) -0.0757(4) 0.56009(11) 0.0521(15) Uani 1 1 d . . . . .
H25 H 0.4413 -0.0988 0.5735 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4824(3) -0.1336(5) 0.55529(15) 0.077(2) Uani 1 1 d . . . . .
H26A H 0.4912 -0.1115 0.5425 0.115 Uiso 1 1 calc R U . . .
H26B H 0.4717 -0.1914 0.5521 0.115 Uiso 1 1 calc R U . . .
H26C H 0.5056 -0.1349 0.5683 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4115(3) -0.0773(6) 0.54117(15) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.4021 -0.1361 0.5383 0.116 Uiso 1 1 calc R U . . .
H27B H 0.3901 -0.0431 0.5451 0.116 Uiso 1 1 calc R U . . .
H27C H 0.4180 -0.0536 0.5279 0.116 Uiso 1 1 calc R U . . .
C28 C 0.45313(17) 0.1660(4) 0.57747(9) 0.0402(12) Uani 1 1 d . . . . .
C29 C 0.28696(18) 0.5879(4) 0.67333(11) 0.0487(14) Uani 1 1 d . . . . .
C30 C 0.29891(19) 0.6819(4) 0.67592(14) 0.0605(18) Uani 1 1 d . . . . .
H30 H 0.2874 0.7104 0.6614 0.073 Uiso 1 1 calc R U . . .
C31 C 0.2828(2) 0.7292(5) 0.6935(2) 0.092(3) Uani 1 1 d D U . . .
H31A H 0.2942 0.7021 0.7081 0.111 Uiso 1 1 calc R U . A 1
H31B H 0.2529 0.7225 0.6900 0.111 Uiso 1 1 calc R U . A 1
C32 C 0.2931(4) 0.8252(8) 0.6954(4) 0.164(7) Uani 1 1 d D U . . .
H32 H 0.3233 0.8307 0.6984 0.197 Uiso 1 1 calc R U . . .
C33 C 0.2742(7) 0.8692(9) 0.6723(4) 0.234(12) Uani 1 1 d . U . . .
H33A H 0.2757 0.8301 0.6603 0.351 Uiso 1 1 calc R U . . .
H33B H 0.2895 0.9211 0.6710 0.351 Uiso 1 1 calc R U . . .
H33C H 0.2457 0.8838 0.6713 0.351 Uiso 1 1 calc R U . . .
C34 C 0.2800(4) 0.8623(9) 0.7154(4) 0.196(9) Uani 1 1 d . U . . .
H34A H 0.2864 0.9232 0.7166 0.295 Uiso 1 1 calc R U . . .
H34B H 0.2506 0.8544 0.7134 0.295 Uiso 1 1 calc R U . . .
H34C H 0.2945 0.8331 0.7289 0.295 Uiso 1 1 calc R U . . .
C35 C 0.3645(2) 0.7274(4) 0.66722(13) 0.0597(17) Uani 1 1 d . . . . .
C36 C 0.3692(2) 0.6450(5) 0.69804(11) 0.0531(15) Uani 1 1 d . . . . .
C37 C 0.4115(2) 0.6625(5) 0.69537(13) 0.0604(18) Uani 1 1 d . . . . .
C38 C 0.4086(2) 0.7133(4) 0.67752(14) 0.0601(18) Uani 1 1 d . . . . .
C39 C 0.4428(3) 0.7434(7) 0.6711(2) 0.096(3) Uani 1 1 d . . . . .
H39 H 0.4401 0.7814 0.6590 0.116 Uiso 1 1 calc R U . . .
C40 C 0.4799(3) 0.7169(7) 0.6828(2) 0.103(4) Uani 1 1 d . . . . .
H40 H 0.5037 0.7346 0.6786 0.124 Uiso 1 1 calc R U . . .
C41 C 0.4828(2) 0.6640(7) 0.7008(2) 0.091(3) Uani 1 1 d . . . . .
C42 C 0.4493(2) 0.6356(6) 0.70829(15) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.4520 0.6009 0.7211 0.090 Uiso 1 1 calc R U . . .
C43 C 0.5397(2) 0.5086(6) 0.68453(15) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.5444 0.5529 0.6751 0.084 Uiso 1 1 calc R U . . .
C44 C 0.5323(2) 0.5261(8) 0.70460(18) 0.086(3) Uani 1 1 d . . . . .
C45 C 0.5229(3) 0.4640(9) 0.71780(18) 0.099(4) Uani 1 1 d . . . . .
H45 H 0.5161 0.4791 0.7312 0.119 Uiso 1 1 calc R U . . .
C46 C 0.5233(3) 0.3771(9) 0.71181(15) 0.095(3) Uani 1 1 d . . . . .
H46 H 0.5185 0.3332 0.7213 0.114 Uiso 1 1 calc R U . . .
C47 C 0.5310(2) 0.3591(6) 0.69136(12) 0.067(2) Uani 1 1 d . . . . .
C48 C 0.54008(17) 0.4247(5) 0.67838(12) 0.0523(16) Uani 1 1 d . . . . .
C49 C 0.54971(16) 0.3852(4) 0.65842(11) 0.0444(13) Uani 1 1 d . . . . .
C50 C 0.5330(2) 0.2776(6) 0.68004(11) 0.0606(18) Uani 1 1 d . . . . .
C51 C 0.55001(17) 0.2387(4) 0.64372(10) 0.0443(13) Uani 1 1 d . . . . .
H51 H 0.5388 0.1830 0.6473 0.053 Uiso 1 1 calc R U . . .
C52 C 0.59468(18) 0.2244(5) 0.64410(11) 0.0535(15) Uani 1 1 d . . . . .
H52A H 0.6073 0.2799 0.6422 0.064 Uiso 1 1 calc R U . . .
H52B H 0.5964 0.1880 0.6314 0.064 Uiso 1 1 calc R U . . .
C53 C 0.61924(19) 0.1823(4) 0.66568(12) 0.0591(18) Uani 1 1 d D . . . .
H53 H 0.6140 0.2146 0.6785 0.071 Uiso 1 1 calc R U . . .
C54 C 0.6070(3) 0.0916(5) 0.66757(15) 0.083(3) Uani 1 1 d D . . . .
H54A H 0.5779 0.0890 0.6671 0.124 Uiso 1 1 calc R U . . .
H54B H 0.6124 0.0586 0.6552 0.124 Uiso 1 1 calc R U . . .
H54C H 0.6227 0.0678 0.6816 0.124 Uiso 1 1 calc R U . . .
C55 C 0.6642(2) 0.1892(7) 0.66638(16) 0.091(3) Uani 1 1 d D . . . .
H55A H 0.6700 0.1567 0.6541 0.136 Uiso 1 1 calc R U . . .
H55B H 0.6802 0.1663 0.6805 0.136 Uiso 1 1 calc R U . . .
H55C H 0.6713 0.2491 0.6651 0.136 Uiso 1 1 calc R U . . .
C56 C 0.52398(17) 0.2674(3) 0.62149(10) 0.0406(12) Uani 1 1 d . . . . .
C57 C 0.21701(16) 0.4672(4) 0.63243(9) 0.0391(11) Uani 1 1 d . . . . .
C58 C 0.18764(16) 0.4847(4) 0.60975(9) 0.0388(11) Uani 1 1 d . . . . .
H58 H 0.1827 0.4287 0.6019 0.047 Uiso 1 1 calc R U . . .
C59 C 0.14611(17) 0.5197(4) 0.61021(9) 0.0408(11) Uani 1 1 d . . . . .
H59A H 0.1342 0.4834 0.6200 0.049 Uiso 1 1 calc R U . . .
H59B H 0.1496 0.5775 0.6168 0.049 Uiso 1 1 calc R U . . .
C60 C 0.11651(17) 0.5245(4) 0.58766(10) 0.0451(13) Uani 1 1 d . . . . .
H60 H 0.1300 0.5557 0.5774 0.054 Uiso 1 1 calc R U . . .
C61 C 0.1046(2) 0.4352(5) 0.57805(13) 0.0644(19) Uani 1 1 d . . . . .
H61A H 0.0854 0.4405 0.5635 0.097 Uiso 1 1 calc R U . . .
H61B H 0.1290 0.4049 0.5765 0.097 Uiso 1 1 calc R U . . .
H61C H 0.0917 0.4034 0.5880 0.097 Uiso 1 1 calc R U . . .
C62 C 0.07792(18) 0.5742(5) 0.58908(12) 0.0554(16) Uani 1 1 d . . . . .
H62A H 0.0641 0.5442 0.5989 0.083 Uiso 1 1 calc R U . . .
H62B H 0.0596 0.5787 0.5743 0.083 Uiso 1 1 calc R U . . .
H62C H 0.0856 0.6314 0.5949 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2146(3) 0.5194(6) 0.57580(11) 0.068(2) Uani 1 1 d . . . . .
C64 C 0.2293(2) 0.6106(5) 0.60571(12) 0.0528(15) Uani 1 1 d . . . . .
C65 C 0.25031(19) 0.6421(4) 0.58849(12) 0.0508(15) Uani 1 1 d . . . . .
C66 C 0.2393(3) 0.5910(7) 0.57087(14) 0.086(3) Uani 1 1 d D . . . .
C67 C 0.2520(4) 0.6066(9) 0.55176(17) 0.140(6) Uani 1 1 d D . . . .
H67 H 0.2434 0.5725 0.5388 0.168 Uiso 1 1 calc R U . . .
C68 C 0.2784(4) 0.6763(8) 0.5527(2) 0.113(4) Uani 1 1 d D . . . .
H68 H 0.2890 0.6884 0.5402 0.135 Uiso 1 1 calc R U . . .
C69 C 0.2894(3) 0.7266(7) 0.57088(17) 0.084(3) Uani 1 1 d . . . . .
C70 C 0.2749(2) 0.7122(5) 0.58947(15) 0.067(2) Uani 1 1 d . . . . .
H70 H 0.2815 0.7484 0.6021 0.080 Uiso 1 1 calc R U . . .
C71 C 0.3900(3) 0.7096(6) 0.57079(17) 0.081(3) Uani 1 1 d . . . . .
H71 H 0.3765 0.6893 0.5565 0.097 Uiso 1 1 calc R U . . .
C72 C 0.3730(2) 0.7704(5) 0.5820(2) 0.090(3) Uani 1 1 d . . . . .
C73 C 0.3921(4) 0.8028(7) 0.6029(2) 0.103(4) Uani 1 1 d . . . . .
H73 H 0.3786 0.8428 0.6101 0.123 Uiso 1 1 calc R U . . .
C74 C 0.4312(3) 0.7751(5) 0.61313(18) 0.080(2) Uani 1 1 d . . . . .
H74 H 0.4460 0.7990 0.6267 0.096 Uiso 1 1 calc R U . . .
C75 C 0.4478(2) 0.7110(5) 0.60260(13) 0.0606(17) Uani 1 1 d . . . . .
C76 C 0.4278(2) 0.6809(4) 0.58185(11) 0.0515(15) Uani 1 1 d . . . . .
C77 C 0.4557(2) 0.6174(4) 0.57541(12) 0.0568(16) Uani 1 1 d . . . . .
C78 C 0.4856(2) 0.6654(4) 0.61098(11) 0.0564(17) Uani 1 1 d . . . . .
C79 C 0.52365(19) 0.5547(4) 0.59449(11) 0.0479(14) Uani 1 1 d . . . . .
H79 H 0.5408 0.5585 0.6100 0.057 Uiso 1 1 calc R U . . .
C80 C 0.5508(2) 0.5797(5) 0.57939(16) 0.071(2) Uani 1 1 d . . . . .
H80A H 0.5348 0.5761 0.5638 0.085 Uiso 1 1 calc R U . . .
H80B H 0.5734 0.5383 0.5813 0.085 Uiso 1 1 calc R U . . .
C81 C 0.5688(3) 0.6701(5) 0.58373(16) 0.087(3) Uani 1 1 d D U . . .
H81 H 0.5466 0.7124 0.5834 0.104 Uiso 1 1 calc R U . . .
C82 C 0.5992(3) 0.6734(7) 0.6057(2) 0.130(5) Uani 1 1 d D U . . .
H82A H 0.5850 0.6734 0.6176 0.195 Uiso 1 1 calc R U . . .
H82B H 0.6155 0.7254 0.6066 0.195 Uiso 1 1 calc R U . . .
H82C H 0.6171 0.6236 0.6072 0.195 Uiso 1 1 calc R U . . .
C83 C 0.5910(5) 0.6910(8) 0.5661(3) 0.183(8) Uani 1 1 d D U . . .
H83A H 0.6072 0.6418 0.5637 0.275 Uiso 1 1 calc R U . . .
H83B H 0.6090 0.7399 0.5708 0.275 Uiso 1 1 calc R U . . .
H83C H 0.5712 0.7049 0.5522 0.275 Uiso 1 1 calc R U . . .
C84 C 0.50741(17) 0.4629(4) 0.59127(10) 0.0419(12) Uani 1 1 d . . . . .
C85 C 0.24414(16) 0.2819(4) 0.66310(9) 0.0378(11) Uani 1 1 d . . . . .
C86 C 0.22943(19) 0.1903(4) 0.65909(10) 0.0455(13) Uani 1 1 d . . . . .
H86 H 0.2497 0.1529 0.6692 0.055 Uiso 1 1 calc R U . . .
C87 C 0.1878(2) 0.1758(5) 0.66426(13) 0.0598(18) Uani 1 1 d D . . . .
H87A H 0.1892 0.1975 0.6794 0.072 Uiso 1 1 calc R U . B 2
H87B H 0.1673 0.2105 0.6538 0.072 Uiso 1 1 calc R U . B 2
C88 C 0.1728(4) 0.0849(7) 0.6630(3) 0.120(5) Uani 1 1 d D U . C 2
H88 H 0.1716 0.0610 0.6479 0.144 Uiso 1 1 calc R U . C 2
C89 C 0.2019(5) 0.0336(9) 0.6803(4) 0.237(12) Uani 1 1 d . U . C 2
H89A H 0.1926 -0.0257 0.6797 0.355 Uiso 1 1 calc R U . C 2
H89B H 0.2291 0.0358 0.6775 0.355 Uiso 1 1 calc R U . C 2
H89C H 0.2030 0.0572 0.6950 0.355 Uiso 1 1 calc R U . C 2
C90 C 0.1304(4) 0.0831(8) 0.6676(2) 0.140(6) Uani 1 1 d . U . C 2
H90A H 0.1318 0.1065 0.6823 0.210 Uiso 1 1 calc R U . C 2
H90B H 0.1206 0.0243 0.6669 0.210 Uiso 1 1 calc R U . C 2
H90C H 0.1116 0.1174 0.6564 0.210 Uiso 1 1 calc R U . C 2
C91 C 0.2515(2) 0.1012(4) 0.63025(12) 0.0544(16) Uani 1 1 d . . . . .
C92 C 0.20959(17) 0.2164(4) 0.61782(10) 0.0441(13) Uani 1 1 d . . . . .
C93 C 0.21940(18) 0.1743(5) 0.59844(11) 0.0516(15) Uani 1 1 d . . . . .
C94 C 0.2440(2) 0.1046(5) 0.60579(12) 0.0603(17) Uani 1 1 d . . . . .
C95 C 0.2579(3) 0.0532(8) 0.59102(16) 0.098(3) Uani 1 1 d . . . . .
H95 H 0.2751 0.0058 0.5960 0.117 Uiso 1 1 calc R U . . .
C96 C 0.2459(3) 0.0736(8) 0.56873(15) 0.099(4) Uani 1 1 d . . . . .
H96 H 0.2548 0.0395 0.5582 0.119 Uiso 1 1 calc R U . . .
C97 C 0.2213(2) 0.1424(7) 0.56167(12) 0.072(2) Uani 1 1 d . . . . .
C98 C 0.20787(19) 0.1954(6) 0.57620(11) 0.0599(18) Uani 1 1 d . . . . .
H98 H 0.1915 0.2439 0.5711 0.072 Uiso 1 1 calc R U . . .
C99 C 0.2829(3) 0.2244(8) 0.52964(12) 0.094(4) Uani 1 1 d D . . . .
H99 H 0.2921 0.1672 0.5297 0.112 Uiso 1 1 calc R U . . .
C100 C 0.2450(3) 0.2418(10) 0.53033(13) 0.106(4) Uani 1 1 d D U . . .
C101 C 0.2312(4) 0.3251(10) 0.5302(2) 0.133(5) Uani 1 1 d D U . . .
H101 H 0.2039 0.3351 0.5309 0.159 Uiso 1 1 calc R U . . .
C102 C 0.2562(4) 0.3946(11) 0.5289(2) 0.146(6) Uani 1 1 d D U . . .
H102 H 0.2468 0.4517 0.5285 0.175 Uiso 1 1 calc R U . . .
C103 C 0.2958(4) 0.3743(9) 0.52841(16) 0.105(4) Uani 1 1 d D U . . .
C104 C 0.3086(2) 0.2913(6) 0.52877(11) 0.067(2) Uani 1 1 d D . . . .
C105 C 0.3527(4) 0.2955(10) 0.52787(15) 0.102(4) Uani 1 1 d . . . . .
C106 C 0.3251(4) 0.4326(8) 0.53032(16) 0.098(4) Uani 1 1 d . . . . .
C107 C 0.4028(3) 0.4125(6) 0.53028(13) 0.076(3) Uani 1 1 d D . . . .
H107 H 0.4013 0.4740 0.5341 0.091 Uiso 1 1 calc R U . . .
C108 C 0.4154(3) 0.4091(8) 0.50899(15) 0.108(4) Uani 1 1 d D . . . .
H10C H 0.4097 0.3523 0.5020 0.130 Uiso 0.513(11) 1 calc R U P D 2
H10D H 0.4448 0.4212 0.5114 0.130 Uiso 0.513(11) 1 calc R U P D 2
H10A H 0.3916 0.4261 0.4971 0.130 Uiso 0.487(11) 1 calc R U P D 1
H10B H 0.4211 0.3488 0.5063 0.130 Uiso 0.487(11) 1 calc R U P D 1
C109 C 0.3890(5) 0.4804(10) 0.4939(2) 0.071(5) Uani 0.513(11) 1 d D U P D 2
H109 H 0.3594 0.4717 0.4930 0.085 Uiso 0.513(11) 1 calc R U P D 2
C110 C 0.4022(9) 0.5734(11) 0.5018(3) 0.112(9) Uani 0.513(11) 1 d . U P D 2
H11A H 0.3974 0.5829 0.5165 0.168 Uiso 0.513(11) 1 calc R U P D 2
H11B H 0.4312 0.5811 0.5025 0.168 Uiso 0.513(11) 1 calc R U P D 2
H11C H 0.3863 0.6144 0.4913 0.168 Uiso 0.513(11) 1 calc R U P D 2
C111 C 0.3973(9) 0.4707(14) 0.4711(3) 0.113(9) Uani 0.513(11) 1 d . U P D 2
H11D H 0.4265 0.4781 0.4723 0.170 Uiso 0.513(11) 1 calc R U P D 2
H11E H 0.3820 0.5139 0.4611 0.170 Uiso 0.513(11) 1 calc R U P D 2
H11F H 0.3889 0.4139 0.4652 0.170 Uiso 0.513(11) 1 calc R U P D 2
C112 C 0.4518(7) 0.462(2) 0.5060(4) 0.26(2) Uani 0.487(11) 1 d D U P D 1
H112 H 0.4394 0.5186 0.5015 0.310 Uiso 0.487(11) 1 calc R U P D 1
C113 C 0.4827(12) 0.481(5) 0.5269(5) 0.48(4) Uani 0.487(11) 1 d D U P D 1
H11G H 0.4689 0.4966 0.5385 0.718 Uiso 0.487(11) 1 calc R U P D 1
H11H H 0.4997 0.4306 0.5316 0.718 Uiso 0.487(11) 1 calc DR U P D 1
H11I H 0.4998 0.5283 0.5244 0.718 Uiso 0.487(11) 1 calc R U P D 1
C114 C 0.4678(10) 0.437(3) 0.4869(4) 0.27(2) Uani 0.487(11) 1 d D U P D 1
H11J H 0.4451 0.4256 0.4741 0.399 Uiso 0.487(11) 1 calc R U P D 1
H11K H 0.4846 0.4831 0.4834 0.399 Uiso 0.487(11) 1 calc R U P D 1
H11L H 0.4844 0.3853 0.4906 0.399 Uiso 0.487(11) 1 calc R U P D 1
C115 C 0.4320(2) 0.3692(5) 0.55028(11) 0.0594(18) Uani 1 1 d . . . . .
C116 C 0.2050(6) 0.5406(18) 0.7195(3) 0.259(15) Uani 1 1 d . . . . .
H11M H 0.1831 0.5416 0.7272 0.388 Uiso 1 1 calc R U . . .
H11N H 0.2308 0.5263 0.7300 0.388 Uiso 1 1 calc R U . . .
H11O H 0.2073 0.5967 0.7130 0.388 Uiso 1 1 calc R U . . .
C117 C 0.5608(5) 0.3323(8) 0.5426(3) 0.159(7) Uani 1 1 d D . . . .
H11P H 0.5398 0.3307 0.5287 0.239 Uiso 1 1 calc R U . . .
H11Q H 0.5875 0.3217 0.5397 0.239 Uiso 1 1 calc R U . . .
H11R H 0.5608 0.3884 0.5495 0.239 Uiso 1 1 calc DR U . . .
C118 C 0.5410(3) 0.8674(6) 0.62342(16) 0.085(3) Uani 1 1 d . . . . .
H11S H 0.5545 0.8147 0.6207 0.128 Uiso 1 1 calc R U . . .
H11T H 0.5569 0.9164 0.6206 0.128 Uiso 1 1 calc R U . . .
H11U H 0.5137 0.8699 0.6135 0.128 Uiso 1 1 calc R U . . .
C119 C 0.5377(3) 0.8693(4) 0.64723(15) 0.0649(19) Uani 1 1 d . . . . .
C120 C 0.6131(3) 0.8594(6) 0.6598(2) 0.108(4) Uani 1 1 d . . . . .
H12A H 0.6273 0.8136 0.6693 0.163 Uiso 1 1 calc R U . . .
H12B H 0.6285 0.9125 0.6634 0.163 Uiso 1 1 calc R U . . .
H12C H 0.6109 0.8448 0.6442 0.163 Uiso 1 1 calc R U . . .
C121 C 0.5664(4) 0.8805(9) 0.68636(19) 0.124(5) Uani 1 1 d . . . . .
H12D H 0.5935 0.8805 0.6965 0.186 Uiso 1 1 calc R U . . .
H12E H 0.5527 0.9343 0.6878 0.186 Uiso 1 1 calc R U . . .
H12F H 0.5504 0.8331 0.6900 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O31 1.953(4) . ?
Cu1 O11 1.966(4) . ?
Cu1 O21 1.975(4) . ?
Cu1 O1 1.981(4) . ?
Cu1 O41 2.154(4) . ?
Cu1 Cu2 2.6395(9) . ?
Cu2 O22 1.949(4) . ?
Cu2 O12 1.955(4) . ?
Cu2 O2 1.959(4) . ?
Cu2 O32 1.969(4) . ?
Cu2 O42 2.117(5) . ?
Cu3 O39 1.935(4) . ?
Cu3 O19 1.937(4) . ?
Cu3 O9 1.974(4) . ?
Cu3 O29 1.980(4) . ?
Cu3 O43 2.098(5) . ?
Cu3 Cu4 2.6377(10) . ?
Cu4 O30 1.948(4) . ?
Cu4 O10 1.949(4) . ?
Cu4 O20 1.985(4) . ?
Cu4 O40 1.998(5) . ?
Cu4 O44 2.139(5) . ?
S1 O5 1.436(6) . ?
S1 O6 1.444(6) . ?
S1 C13 1.767(8) . ?
S1 C16 1.770(7) . ?
S2 O15 1.437(10) . ?
S2 O16 1.474(10) . ?
S2 C44 1.736(10) . ?
S2 C41 1.748(11) . ?
S3 O26 1.391(9) . ?
S3 O25 1.517(9) . ?
S3 C69 1.763(10) . ?
S3 C72 1.806(9) . ?
S4 O36 1.401(9) . ?
S4 O35 1.425(9) . ?
S4 C100 1.754(13) . ?
S4 C97 1.768(8) . ?
O1 C1 1.251(7) . ?
O2 C1 1.260(7) . ?
O3 C8 1.197(7) . ?
O4 C7 1.211(9) . ?
O7 C22 1.208(8) . ?
O8 C21 1.198(7) . ?
O9 C28 1.249(7) . ?
O10 C28 1.254(7) . ?
O11 C29 1.274(7) . ?
O12 C29 1.244(8) . ?
O13 C36 1.185(8) . ?
O14 C35 1.201(9) . ?
O17 C50 1.178(10) . ?
O18 C49 1.215(8) . ?
O19 C56 1.269(7) . ?
O20 C56 1.246(7) . ?
O21 C57 1.265(6) . ?
O22 C57 1.253(6) . ?
O23 C64 1.202(8) . ?
O24 C63 1.210(10) . ?
O27 C78 1.204(8) . ?
O28 C77 1.213(9) . ?
O29 C84 1.257(7) . ?
O30 C84 1.249(7) . ?
O31 C85 1.270(7) . ?
O32 C85 1.251(6) . ?
O33 C92 1.196(7) . ?
O34 C91 1.204(8) . ?
O37 C106 1.209(14) . ?
O38 C105 1.209(15) . ?
O39 C115 1.246(9) . ?
O40 C115 1.251(9) . ?
O41 C116 1.70(2) . ?
O41 H41 0.8601(11) . ?
O42 H42A 0.8598 . ?
O42 H42B 0.8601 . ?
O43 H43A 0.8600 . ?
O43 H43B 0.8603 . ?
O44 C117 1.406(11) . ?
O44 H44 0.8601(12) . ?
O45 C119 1.264(9) . ?
N1 C7 1.395(8) . ?
N1 C8 1.397(8) . ?
N1 C2 1.471(8) . ?
N2 C22 1.391(8) . ?
N2 C21 1.403(8) . ?
N2 C23 1.464(7) . ?
N3 C35 1.375(8) . ?
N3 C36 1.405(9) . ?
N3 C30 1.452(8) . ?
N4 C49 1.370(8) . ?
N4 C50 1.414(9) . ?
N4 C51 1.456(8) . ?
N5 C64 1.393(9) . ?
N5 C63 1.409(9) . ?
N5 C58 1.446(7) . ?
N6 C77 1.386(9) . ?
N6 C78 1.424(9) . ?
N6 C79 1.454(8) . ?
N7 C91 1.384(8) . ?
N7 C92 1.409(8) . ?
N7 C86 1.467(8) . ?
N8 C105 1.330(15) . ?
N8 C107 1.456(10) . ?
N8 C106 1.572(16) . ?
N9 C119 1.310(11) . ?
N9 C121 1.458(14) . ?
N9 C120 1.539(13) . ?
C1 C2 1.530(8) . ?
C2 C3 1.496(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.532(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.498(16) . ?
C4 C6 1.58(2) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.499(10) . ?
C8 C9 1.477(8) . ?
C9 C14 1.379(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.358(10) . ?
C11 C12 1.426(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(9) . ?
C14 H14 0.9500 . ?
C15 C20 1.378(8) . ?
C15 C16 1.392(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(10) . ?
C17 C18 1.377(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(9) . ?
C19 C22 1.489(9) . ?
C20 C21 1.506(8) . ?
C23 C24 1.527(9) . ?
C23 C28 1.528(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.518(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.506(11) . ?
C25 C26 1.538(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.529(9) . ?
C30 C31 1.528(12) . ?
C30 H30 1.0000 . ?
C31 C32 1.545(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.54(2) . ?
C32 C33 1.58(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.490(11) . ?
C36 C37 1.507(9) . ?
C37 C38 1.353(11) . ?
C37 C42 1.402(11) . ?
C38 C39 1.397(10) . ?
C39 C40 1.355(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(12) . ?
C43 C48 1.373(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(16) . ?
C45 C46 1.415(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(11) . ?
C47 C50 1.471(11) . ?
C48 C49 1.494(9) . ?
C51 C56 1.516(8) . ?
C51 C52 1.525(8) . ?
C51 H51 1.0000 . ?
C52 C53 1.546(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.497(10) . ?
C53 C55 1.517(9) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.540(7) . ?
C58 C59 1.518(7) . ?
C58 H58 1.0000 . ?
C59 C60 1.515(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.540(9) . ?
C60 C62 1.544(8) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C66 1.478(11) . ?
C64 C65 1.507(9) . ?
C65 C66 1.337(12) . ?
C65 C70 1.373(10) . ?
C66 C67 1.382(10) . ?
C67 C68 1.408(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.355(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(12) . ?
C70 H70 0.9500 . ?
C71 C76 1.372(10) . ?
C71 C72 1.389(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.402(16) . ?
C73 C74 1.393(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(10) . ?
C75 C78 1.451(11) . ?
C76 C77 1.495(10) . ?
C79 C80 1.519(9) . ?
C79 C84 1.539(8) . ?
C79 H79 1.0000 . ?
C80 C81 1.544(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.497(11) . ?
C81 C83 1.512(10) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 C86 1.524(8) . ?
C86 C87 1.540(8) . ?
C86 H86 1.0000 . ?
C87 C88 1.512(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.50(2) . ?
C88 C90 1.533(14) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C94 1.482(10) . ?
C92 C93 1.483(9) . ?
C93 C98 1.384(9) . ?
C93 C94 1.384(10) . ?
C94 C95 1.389(11) . ?
C95 C96 1.385(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.370(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.385(11) . ?
C98 H98 0.9500 . ?
C99 C100 1.325(11) . ?
C99 C104 1.375(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.389(12) . ?
C101 C102 1.396(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.388(12) . ?
C102 H102 0.9500 . ?
C103 C106 1.335(15) . ?
C103 C104 1.371(15) . ?
C104 C105 1.510(14) . ?
C107 C108 1.489(13) . ?
C107 C115 1.546(10) . ?
C107 H107 1.0000 . ?
C108 C112 1.533(14) . ?
C108 C109 1.590(13) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C111 1.52(2) . ?
C109 C110 1.57(2) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C114 1.477(16) . ?
C112 C113 1.488(15) . ?
C112 H112 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 C119 1.513(12) . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Cu1 O11 169.39(17) . . ?
O31 Cu1 O21 88.95(17) . . ?
O11 Cu1 O21 90.25(18) . . ?
O31 Cu1 O1 89.96(18) . . ?
O11 Cu1 O1 88.57(19) . . ?
O21 Cu1 O1 167.72(16) . . ?
O31 Cu1 O41 94.0(2) . . ?
O11 Cu1 O41 96.6(2) . . ?
O21 Cu1 O41 100.74(17) . . ?
O1 Cu1 O41 91.53(18) . . ?
O31 Cu1 Cu2 84.05(11) . . ?
O11 Cu1 Cu2 85.34(13) . . ?
O21 Cu1 Cu2 85.26(11) . . ?
O1 Cu1 Cu2 82.46(12) . . ?
O41 Cu1 Cu2 173.67(14) . . ?
O22 Cu2 O12 89.78(18) . . ?
O22 Cu2 O2 168.96(16) . . ?
O12 Cu2 O2 89.69(17) . . ?
O22 Cu2 O32 88.52(17) . . ?
O12 Cu2 O32 167.29(17) . . ?
O2 Cu2 O32 89.58(17) . . ?
O22 Cu2 O42 98.0(2) . . ?
O12 Cu2 O42 97.5(2) . . ?
O2 Cu2 O42 93.0(2) . . ?
O32 Cu2 O42 95.2(2) . . ?
O22 Cu2 Cu1 83.39(11) . . ?
O12 Cu2 Cu1 83.00(13) . . ?
O2 Cu2 Cu1 85.60(12) . . ?
O32 Cu2 Cu1 84.29(11) . . ?
O42 Cu2 Cu1 178.50(18) . . ?
O39 Cu3 O19 171.5(2) . . ?
O39 Cu3 O9 90.21(18) . . ?
O19 Cu3 O9 88.66(17) . . ?
O39 Cu3 O29 88.56(18) . . ?
O19 Cu3 O29 90.25(17) . . ?
O9 Cu3 O29 164.23(17) . . ?
O39 Cu3 O43 94.5(3) . . ?
O19 Cu3 O43 94.0(2) . . ?
O9 Cu3 O43 98.2(3) . . ?
O29 Cu3 O43 97.6(3) . . ?
O39 Cu3 Cu4 85.91(15) . . ?
O19 Cu3 Cu4 85.62(12) . . ?
O9 Cu3 Cu4 82.14(11) . . ?
O29 Cu3 Cu4 82.09(12) . . ?
O43 Cu3 Cu4 179.5(3) . . ?
O30 Cu4 O10 171.59(18) . . ?
O30 Cu4 O20 89.46(18) . . ?
O10 Cu4 O20 90.40(17) . . ?
O30 Cu4 O40 87.90(19) . . ?
O10 Cu4 O40 90.00(19) . . ?
O20 Cu4 O40 164.4(2) . . ?
O30 Cu4 O44 94.5(2) . . ?
O10 Cu4 O44 93.8(2) . . ?
O20 Cu4 O44 99.2(2) . . ?
O40 Cu4 O44 96.3(2) . . ?
O30 Cu4 Cu3 86.05(13) . . ?
O10 Cu4 Cu3 85.60(13) . . ?
O20 Cu4 Cu3 82.55(12) . . ?
O40 Cu4 Cu3 81.97(15) . . ?
O44 Cu4 Cu3 178.2(2) . . ?
O5 S1 O6 120.2(4) . . ?
O5 S1 C13 108.5(3) . . ?
O6 S1 C13 108.0(4) . . ?
O5 S1 C16 108.3(4) . . ?
O6 S1 C16 108.4(3) . . ?
C13 S1 C16 102.0(3) . . ?
O15 S2 O16 120.4(6) . . ?
O15 S2 C44 109.9(7) . . ?
O16 S2 C44 105.1(5) . . ?
O15 S2 C41 108.8(5) . . ?
O16 S2 C41 108.7(7) . . ?
C44 S2 C41 102.4(4) . . ?
O26 S3 O25 124.1(7) . . ?
O26 S3 C69 107.9(6) . . ?
O25 S3 C69 105.1(5) . . ?
O26 S3 C72 107.4(6) . . ?
O25 S3 C72 105.8(6) . . ?
C69 S3 C72 105.2(4) . . ?
O36 S4 O35 120.3(6) . . ?
O36 S4 C100 106.4(5) . . ?
O35 S4 C100 106.3(7) . . ?
O36 S4 C97 110.8(6) . . ?
O35 S4 C97 108.2(4) . . ?
C100 S4 C97 103.5(4) . . ?
C1 O1 Cu1 123.3(4) . . ?
C1 O2 Cu2 120.6(4) . . ?
C28 O9 Cu3 123.8(4) . . ?
C28 O10 Cu4 120.6(4) . . ?
C29 O11 Cu1 119.9(4) . . ?
C29 O12 Cu2 124.0(4) . . ?
C56 O19 Cu3 121.6(4) . . ?
C56 O20 Cu4 123.1(4) . . ?
C57 O21 Cu1 119.4(4) . . ?
C57 O22 Cu2 123.1(4) . . ?
C84 O29 Cu3 123.3(4) . . ?
C84 O30 Cu4 120.2(4) . . ?
C85 O31 Cu1 121.9(3) . . ?
C85 O32 Cu2 121.7(4) . . ?
C115 O39 Cu3 121.0(5) . . ?
C115 O40 Cu4 122.5(4) . . ?
C116 O41 Cu1 118.3(7) . . ?
C116 O41 H41 93(3) . . ?
Cu1 O41 H41 130(4) . . ?
Cu2 O42 H42A 124.3 . . ?
Cu2 O42 H42B 114.0 . . ?
H42A O42 H42B 96.7 . . ?
Cu3 O43 H43A 123.8 . . ?
Cu3 O43 H43B 121.9 . . ?
H43A O43 H43B 94.6 . . ?
C117 O44 Cu4 117.4(6) . . ?
C117 O44 H44 130(3) . . ?
Cu4 O44 H44 111(3) . . ?
C7 N1 C8 112.0(5) . . ?
C7 N1 C2 125.4(6) . . ?
C8 N1 C2 122.2(5) . . ?
C22 N2 C21 112.3(5) . . ?
C22 N2 C23 123.8(5) . . ?
C21 N2 C23 122.0(5) . . ?
C35 N3 C36 110.7(6) . . ?
C35 N3 C30 125.9(6) . . ?
C36 N3 C30 123.0(6) . . ?
C49 N4 C50 112.6(6) . . ?
C49 N4 C51 122.6(5) . . ?
C50 N4 C51 124.6(6) . . ?
C64 N5 C63 110.7(5) . . ?
C64 N5 C58 121.6(5) . . ?
C63 N5 C58 127.2(6) . . ?
C77 N6 C78 111.6(6) . . ?
C77 N6 C79 125.2(6) . . ?
C78 N6 C79 122.9(6) . . ?
C91 N7 C92 111.9(5) . . ?
C91 N7 C86 124.9(5) . . ?
C92 N7 C86 122.8(5) . . ?
C105 N8 C107 126.1(11) . . ?
C105 N8 C106 109.1(10) . . ?
C107 N8 C106 122.3(9) . . ?
C119 N9 C121 120.0(9) . . ?
C119 N9 C120 121.5(9) . . ?
C121 N9 C120 118.4(10) . . ?
O1 C1 O2 126.8(5) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 116.2(5) . . ?
N1 C2 C3 111.7(5) . . ?
N1 C2 C1 108.4(5) . . ?
C3 C2 C1 115.8(5) . . ?
N1 C2 H2 106.9 . . ?
C3 C2 H2 106.9 . . ?
C1 C2 H2 106.9 . . ?
C2 C3 C4 113.4(7) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 112.0(10) . . ?
C5 C4 C6 107.8(11) . . ?
C3 C4 C6 108.2(10) . . ?
C5 C4 H4 109.6 . . ?
C3 C4 H4 109.6 . . ?
C6 C4 H4 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 N1 125.6(7) . . ?
O4 C7 C10 128.6(7) . . ?
N1 C7 C10 105.8(6) . . ?
O3 C8 N1 124.5(6) . . ?
O3 C8 C9 129.6(6) . . ?
N1 C8 C9 105.8(5) . . ?
C14 C9 C10 121.2(6) . . ?
C14 C9 C8 129.7(6) . . ?
C10 C9 C8 109.1(6) . . ?
C11 C10 C9 123.1(8) . . ?
C11 C10 C7 129.6(7) . . ?
C9 C10 C7 107.3(6) . . ?
C10 C11 C12 117.0(8) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 123.1(7) . . ?
C12 C13 S1 118.5(6) . . ?
C14 C13 S1 118.3(6) . . ?
C9 C14 C13 116.2(7) . . ?
C9 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C20 C15 C16 115.9(6) . . ?
C20 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
C17 C16 C15 122.9(6) . . ?
C17 C16 S1 118.1(5) . . ?
C15 C16 S1 118.9(5) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 117.4(7) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 121.2(6) . . ?
C20 C19 C22 108.1(5) . . ?
C18 C19 C22 130.8(7) . . ?
C15 C20 C19 122.0(5) . . ?
C15 C20 C21 129.7(6) . . ?
C19 C20 C21 108.3(5) . . ?
O8 C21 N2 126.2(5) . . ?
O8 C21 C20 129.1(6) . . ?
N2 C21 C20 104.7(5) . . ?
O7 C22 N2 125.1(6) . . ?
O7 C22 C19 128.9(6) . . ?
N2 C22 C19 106.0(5) . . ?
N2 C23 C24 111.7(5) . . ?
N2 C23 C28 108.8(5) . . ?
C24 C23 C28 114.6(5) . . ?
N2 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C28 C23 H23 107.1 . . ?
C25 C24 C23 115.4(5) . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C27 C25 C24 112.7(6) . . ?
C27 C25 C26 111.0(6) . . ?
C24 C25 C26 110.0(6) . . ?
C27 C25 H25 107.6 . . ?
C24 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O9 C28 O10 126.5(5) . . ?
O9 C28 C23 116.5(5) . . ?
O10 C28 C23 116.9(5) . . ?
O12 C29 O11 126.9(6) . . ?
O12 C29 C30 118.1(6) . . ?
O11 C29 C30 115.0(6) . . ?
N3 C30 C31 111.0(7) . . ?
N3 C30 C29 108.5(5) . . ?
C31 C30 C29 114.4(6) . . ?
N3 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C29 C30 H30 107.6 . . ?
C30 C31 C32 114.6(9) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C34 C32 C31 109.2(13) . . ?
C34 C32 C33 115.9(13) . . ?
C31 C32 C33 108.9(14) . . ?
C34 C32 H32 107.5 . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 N3 124.4(7) . . ?
O14 C35 C38 128.1(7) . . ?
N3 C35 C38 107.5(6) . . ?
O13 C36 N3 126.2(6) . . ?
O13 C36 C37 128.4(7) . . ?
N3 C36 C37 105.4(6) . . ?
C38 C37 C42 121.4(8) . . ?
C38 C37 C36 108.6(7) . . ?
C42 C37 C36 130.0(8) . . ?
C37 C38 C39 122.4(9) . . ?
C37 C38 C35 107.7(6) . . ?
C39 C38 C35 129.9(9) . . ?
C40 C39 C38 118.0(11) . . ?
C40 C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
C39 C40 C41 119.5(9) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 124.1(10) . . ?
C40 C41 S2 117.0(7) . . ?
C42 C41 S2 118.9(10) . . ?
C37 C42 C41 114.4(10) . . ?
C37 C42 H42 122.8 . . ?
C41 C42 H42 122.8 . . ?
C44 C43 C48 117.8(10) . . ?
C44 C43 H43 121.1 . . ?
C48 C43 H43 121.1 . . ?
C43 C44 C45 122.0(10) . . ?
C43 C44 S2 122.4(10) . . ?
C45 C44 S2 115.5(8) . . ?
C44 C45 C46 120.9(9) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 116.9(11) . . ?
C47 C46 H46 121.5 . . ?
C45 C46 H46 121.5 . . ?
C48 C47 C46 120.0(9) . . ?
C48 C47 C50 109.0(6) . . ?
C46 C47 C50 131.0(9) . . ?
C43 C48 C47 122.0(7) . . ?
C43 C48 C49 130.5(8) . . ?
C47 C48 C49 107.5(6) . . ?
O18 C49 N4 125.7(6) . . ?
O18 C49 C48 128.3(6) . . ?
N4 C49 C48 106.0(6) . . ?
O17 C50 N4 126.0(8) . . ?
O17 C50 C47 129.1(8) . . ?
N4 C50 C47 104.9(7) . . ?
N4 C51 C56 108.9(5) . . ?
N4 C51 C52 111.5(5) . . ?
C56 C51 C52 114.3(5) . . ?
N4 C51 H51 107.3 . . ?
C56 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
C51 C52 C53 113.5(6) . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C55 111.2(7) . . ?
C54 C53 C52 112.1(6) . . ?
C55 C53 C52 108.5(7) . . ?
C54 C53 H53 108.3 . . ?
C55 C53 H53 108.3 . . ?
C52 C53 H53 108.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 O19 126.3(5) . . ?
O20 C56 C51 119.0(5) . . ?
O19 C56 C51 114.6(5) . . ?
O22 C57 O21 128.0(5) . . ?
O22 C57 C58 115.4(5) . . ?
O21 C57 C58 116.5(5) . . ?
N5 C58 C59 112.3(5) . . ?
N5 C58 C57 108.5(4) . . ?
C59 C58 C57 116.2(5) . . ?
N5 C58 H58 106.4 . . ?
C59 C58 H58 106.4 . . ?
C57 C58 H58 106.4 . . ?
C60 C59 C58 114.0(5) . . ?
C60 C59 H59A 108.7 . . ?
C58 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 C61 111.5(5) . . ?
C59 C60 C62 110.5(5) . . ?
C61 C60 C62 109.7(5) . . ?
C59 C60 H60 108.3 . . ?
C61 C60 H60 108.3 . . ?
C62 C60 H60 108.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O24 C63 N5 121.8(7) . . ?
O24 C63 C66 132.9(7) . . ?
N5 C63 C66 105.2(7) . . ?
O23 C64 N5 125.4(6) . . ?
O23 C64 C65 128.6(7) . . ?
N5 C64 C65 106.0(6) . . ?
C66 C65 C70 124.3(7) . . ?
C66 C65 C64 107.5(6) . . ?
C70 C65 C64 128.2(7) . . ?
C65 C66 C67 121.1(9) . . ?
C65 C66 C63 110.2(6) . . ?
C67 C66 C63 128.6(10) . . ?
C66 C67 C68 115.5(10) . . ?
C66 C67 H67 122.3 . . ?
C68 C67 H67 122.3 . . ?
C69 C68 C67 122.0(9) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 121.6(9) . . ?
C68 C69 S3 116.9(7) . . ?
C70 C69 S3 121.5(9) . . ?
C65 C70 C69 115.4(9) . . ?
C65 C70 H70 122.3 . . ?
C69 C70 H70 122.3 . . ?
C76 C71 C72 115.2(9) . . ?
C76 C71 H71 122.4 . . ?
C72 C71 H71 122.4 . . ?
C71 C72 C73 124.2(9) . . ?
C71 C72 S3 119.8(10) . . ?
C73 C72 S3 116.0(8) . . ?
C74 C73 C72 118.8(10) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C75 C74 C73 117.4(10) . . ?
C75 C74 H74 121.3 . . ?
C73 C74 H74 121.3 . . ?
C76 C75 C74 121.6(8) . . ?
C76 C75 C78 110.7(7) . . ?
C74 C75 C78 127.6(8) . . ?
C71 C76 C75 122.6(8) . . ?
C71 C76 C77 131.2(8) . . ?
C75 C76 C77 106.3(6) . . ?
O28 C77 N6 121.9(7) . . ?
O28 C77 C76 131.7(7) . . ?
N6 C77 C76 106.4(6) . . ?
O27 C78 N6 123.6(7) . . ?
O27 C78 C75 131.7(7) . . ?
N6 C78 C75 104.6(6) . . ?
N6 C79 C80 112.9(6) . . ?
N6 C79 C84 109.1(5) . . ?
C80 C79 C84 114.4(6) . . ?
N6 C79 H79 106.6 . . ?
C80 C79 H79 106.6 . . ?
C84 C79 H79 106.6 . . ?
C79 C80 C81 113.8(6) . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80B 108.8 . . ?
C81 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C83 107.6(11) . . ?
C82 C81 C80 110.2(8) . . ?
C83 C81 C80 108.5(7) . . ?
C82 C81 H81 110.1 . . ?
C83 C81 H81 110.1 . . ?
C80 C81 H81 110.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O30 C84 O29 127.2(5) . . ?
O30 C84 C79 116.0(5) . . ?
O29 C84 C79 116.8(5) . . ?
O32 C85 O31 126.8(5) . . ?
O32 C85 C86 116.3(5) . . ?
O31 C85 C86 116.8(5) . . ?
N7 C86 C85 108.6(4) . . ?
N7 C86 C87 112.2(5) . . ?
C85 C86 C87 112.6(5) . . ?
N7 C86 H86 107.7 . . ?
C85 C86 H86 107.7 . . ?
C87 C86 H86 107.7 . . ?
C88 C87 C86 116.2(7) . . ?
C88 C87 H87A 108.2 . . ?
C86 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
C86 C87 H87B 108.2 . . ?
H87A C87 H87B 107.4 . . ?
C89 C88 C87 108.5(11) . . ?
C89 C88 C90 109.8(11) . . ?
C87 C88 C90 109.0(9) . . ?
C89 C88 H88 109.9 . . ?
C87 C88 H88 109.9 . . ?
C90 C88 H88 109.9 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O34 C91 N7 125.7(7) . . ?
O34 C91 C94 127.9(7) . . ?
N7 C91 C94 106.3(6) . . ?
O33 C92 N7 124.8(6) . . ?
O33 C92 C93 130.1(6) . . ?
N7 C92 C93 105.1(6) . . ?
C98 C93 C94 121.3(7) . . ?
C98 C93 C92 129.9(7) . . ?
C94 C93 C92 108.7(6) . . ?
C93 C94 C95 121.0(8) . . ?
C93 C94 C91 107.8(6) . . ?
C95 C94 C91 131.2(8) . . ?
C96 C95 C94 117.7(10) . . ?
C96 C95 H95 121.2 . . ?
C94 C95 H95 121.2 . . ?
C97 C96 C95 120.7(9) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C96 C97 C98 122.4(8) . . ?
C96 C97 S4 117.6(7) . . ?
C98 C97 S4 119.9(7) . . ?
C93 C98 C97 116.8(8) . . ?
C93 C98 H98 121.6 . . ?
C97 C98 H98 121.6 . . ?
C100 C99 C104 118.1(12) . . ?
C100 C99 H99 121.0 . . ?
C104 C99 H99 121.0 . . ?
C99 C100 C101 121.5(13) . . ?
C99 C100 S4 124.7(11) . . ?
C101 C100 S4 113.7(10) . . ?
C100 C101 C102 121.9(14) . . ?
C100 C101 H101 119.0 . . ?
C102 C101 H101 119.0 . . ?
C103 C102 C101 115.2(14) . . ?
C103 C102 H102 122.4 . . ?
C101 C102 H102 122.4 . . ?
C106 C103 C104 115.2(12) . . ?
C106 C103 C102 122.9(15) . . ?
C104 C103 C102 121.4(12) . . ?
C103 C104 C99 121.9(10) . . ?
C103 C104 C105 105.6(10) . . ?
C99 C104 C105 132.5(11) . . ?
O38 C105 N8 125.1(11) . . ?
O38 C105 C104 128.1(11) . . ?
N8 C105 C104 106.8(13) . . ?
O37 C106 C103 143.8(14) . . ?
O37 C106 N8 112.5(13) . . ?
C103 C106 N8 102.0(11) . . ?
N8 C107 C108 109.9(7) . . ?
N8 C107 C115 109.7(6) . . ?
C108 C107 C115 115.7(9) . . ?
N8 C107 H107 107.0 . . ?
C108 C107 H107 107.0 . . ?
C115 C107 H107 107.0 . . ?
C107 C108 C112 120.1(13) . . ?
C107 C108 C109 104.9(10) . . ?
C107 C108 H10C 110.8 . . ?
C109 C108 H10C 110.8 . . ?
C107 C108 H10D 110.8 . . ?
C109 C108 H10D 110.8 . . ?
H10C C108 H10D 108.8 . . ?
C107 C108 H10A 107.3 . . ?
C112 C108 H10A 107.3 . . ?
C107 C108 H10B 107.3 . . ?
C112 C108 H10B 107.3 . . ?
H10A C108 H10B 106.9 . . ?
C111 C109 C110 106.3(13) . . ?
C111 C109 C108 105.9(14) . . ?
C110 C109 C108 113.2(13) . . ?
C111 C109 H109 110.4 . . ?
C110 C109 H109 110.4 . . ?
C108 C109 H109 110.4 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C114 C112 C113 116(2) . . ?
C114 C112 C108 114.8(19) . . ?
C113 C112 C108 114.9(18) . . ?
C114 C112 H112 102.8 . . ?
C113 C112 H112 102.8 . . ?
C108 C112 H112 102.8 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O39 C115 O40 127.3(6) . . ?
O39 C115 C107 112.5(7) . . ?
O40 C115 C107 120.0(7) . . ?
O41 C116 H11M 109.5 . . ?
O41 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
O41 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
O44 C117 H11P 109.5 . . ?
O44 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
O44 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O45 C119 N9 121.9(9) . . ?
O45 C119 C118 117.1(9) . . ?
N9 C119 C118 121.0(8) . . ?
N9 C120 H12A 109.5 . . ?
N9 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N9 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N9 C121 H12D 109.5 . . ?
N9 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N9 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 7.3(8) . . . . ?
Cu1 O1 C1 C2 -174.1(4) . . . . ?
Cu2 O2 C1 O1 3.3(8) . . . . ?
Cu2 O2 C1 C2 -175.3(4) . . . . ?
C7 N1 C2 C3 -112.0(7) . . . . ?
C8 N1 C2 C3 75.8(7) . . . . ?
C7 N1 C2 C1 119.3(6) . . . . ?
C8 N1 C2 C1 -52.8(7) . . . . ?
O1 C1 C2 N1 145.7(5) . . . . ?
O2 C1 C2 N1 -35.5(7) . . . . ?
O1 C1 C2 C3 19.4(8) . . . . ?
O2 C1 C2 C3 -161.9(6) . . . . ?
N1 C2 C3 C4 81.6(9) . . . . ?
C1 C2 C3 C4 -153.7(8) . . . . ?
C2 C3 C4 C5 -168.6(10) . . . . ?
C2 C3 C4 C6 72.8(9) . . . . ?
C8 N1 C7 O4 179.0(8) . . . . ?
C2 N1 C7 O4 6.1(12) . . . . ?
C8 N1 C7 C10 -1.8(8) . . . . ?
C2 N1 C7 C10 -174.7(6) . . . . ?
C7 N1 C8 O3 -177.2(6) . . . . ?
C2 N1 C8 O3 -4.1(9) . . . . ?
C7 N1 C8 C9 0.9(7) . . . . ?
C2 N1 C8 C9 174.0(5) . . . . ?
O3 C8 C9 C14 -2.4(11) . . . . ?
N1 C8 C9 C14 179.6(6) . . . . ?
O3 C8 C9 C10 178.5(7) . . . . ?
N1 C8 C9 C10 0.5(7) . . . . ?
C14 C9 C10 C11 0.1(12) . . . . ?
C8 C9 C10 C11 179.2(9) . . . . ?
C14 C9 C10 C7 179.2(6) . . . . ?
C8 C9 C10 C7 -1.6(8) . . . . ?
O4 C7 C10 C11 0.3(16) . . . . ?
N1 C7 C10 C11 -178.8(10) . . . . ?
O4 C7 C10 C9 -178.7(9) . . . . ?
N1 C7 C10 C9 2.1(8) . . . . ?
C9 C10 C11 C12 0.7(15) . . . . ?
C7 C10 C11 C12 -178.2(9) . . . . ?
C10 C11 C12 C13 -1.0(16) . . . . ?
C11 C12 C13 C14 0.6(14) . . . . ?
C11 C12 C13 S1 178.3(8) . . . . ?
O5 S1 C13 C12 147.3(7) . . . . ?
O6 S1 C13 C12 15.5(8) . . . . ?
C16 S1 C13 C12 -98.6(7) . . . . ?
O5 S1 C13 C14 -34.9(6) . . . . ?
O6 S1 C13 C14 -166.7(5) . . . . ?
C16 S1 C13 C14 79.2(6) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
C8 C9 C14 C13 -179.5(6) . . . . ?
C12 C13 C14 C9 0.2(10) . . . . ?
S1 C13 C14 C9 -177.5(4) . . . . ?
C20 C15 C16 C17 -1.8(10) . . . . ?
C20 C15 C16 S1 -178.2(5) . . . . ?
O5 S1 C16 C17 22.9(7) . . . . ?
O6 S1 C16 C17 154.7(6) . . . . ?
C13 S1 C16 C17 -91.4(6) . . . . ?
O5 S1 C16 C15 -160.6(5) . . . . ?
O6 S1 C16 C15 -28.7(7) . . . . ?
C13 S1 C16 C15 85.1(6) . . . . ?
C15 C16 C17 C18 1.6(12) . . . . ?
S1 C16 C17 C18 178.1(6) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C18 C19 C20 -0.6(12) . . . . ?
C17 C18 C19 C22 179.4(7) . . . . ?
C16 C15 C20 C19 0.7(9) . . . . ?
C16 C15 C20 C21 -178.4(6) . . . . ?
C18 C19 C20 C15 0.4(10) . . . . ?
C22 C19 C20 C15 -179.6(6) . . . . ?
C18 C19 C20 C21 179.7(7) . . . . ?
C22 C19 C20 C21 -0.3(7) . . . . ?
C22 N2 C21 O8 -171.4(6) . . . . ?
C23 N2 C21 O8 -6.4(9) . . . . ?
C22 N2 C21 C20 8.1(6) . . . . ?
C23 N2 C21 C20 173.2(5) . . . . ?
C15 C20 C21 O8 -5.8(11) . . . . ?
C19 C20 C21 O8 174.9(6) . . . . ?
C15 C20 C21 N2 174.7(6) . . . . ?
C19 C20 C21 N2 -4.6(6) . . . . ?
C21 N2 C22 O7 170.5(7) . . . . ?
C23 N2 C22 O7 5.8(10) . . . . ?
C21 N2 C22 C19 -8.4(7) . . . . ?
C23 N2 C22 C19 -173.1(5) . . . . ?
C20 C19 C22 O7 -173.8(7) . . . . ?
C18 C19 C22 O7 6.2(13) . . . . ?
C20 C19 C22 N2 5.1(7) . . . . ?
C18 C19 C22 N2 -174.9(8) . . . . ?
C22 N2 C23 C24 -126.8(6) . . . . ?
C21 N2 C23 C24 69.9(7) . . . . ?
C22 N2 C23 C28 105.7(6) . . . . ?
C21 N2 C23 C28 -57.6(7) . . . . ?
N2 C23 C24 C25 59.0(7) . . . . ?
C28 C23 C24 C25 -176.7(5) . . . . ?
C23 C24 C25 C27 62.0(8) . . . . ?
C23 C24 C25 C26 -173.5(6) . . . . ?
Cu3 O9 C28 O10 1.9(8) . . . . ?
Cu3 O9 C28 C23 -175.7(3) . . . . ?
Cu4 O10 C28 O9 9.3(8) . . . . ?
Cu4 O10 C28 C23 -173.1(4) . . . . ?
N2 C23 C28 O9 -34.5(7) . . . . ?
C24 C23 C28 O9 -160.3(5) . . . . ?
N2 C23 C28 O10 147.7(5) . . . . ?
C24 C23 C28 O10 21.9(7) . . . . ?
Cu2 O12 C29 O11 2.7(9) . . . . ?
Cu2 O12 C29 C30 -174.7(4) . . . . ?
Cu1 O11 C29 O12 6.3(9) . . . . ?
Cu1 O11 C29 C30 -176.2(4) . . . . ?
C35 N3 C30 C31 -116.3(8) . . . . ?
C36 N3 C30 C31 71.5(8) . . . . ?
C35 N3 C30 C29 117.2(7) . . . . ?
C36 N3 C30 C29 -55.1(9) . . . . ?
O12 C29 C30 N3 -33.5(9) . . . . ?
O11 C29 C30 N3 148.8(6) . . . . ?
O12 C29 C30 C31 -158.0(7) . . . . ?
O11 C29 C30 C31 24.3(9) . . . . ?
N3 C30 C31 C32 59.6(12) . . . . ?
C29 C30 C31 C32 -177.2(10) . . . . ?
C30 C31 C32 C34 -173.0(11) . . . . ?
C30 C31 C32 C33 59.5(13) . . . . ?
C36 N3 C35 O14 178.1(8) . . . . ?
C30 N3 C35 O14 5.1(12) . . . . ?
C36 N3 C35 C38 -3.3(8) . . . . ?
C30 N3 C35 C38 -176.4(6) . . . . ?
C35 N3 C36 O13 -176.4(7) . . . . ?
C30 N3 C36 O13 -3.1(11) . . . . ?
C35 N3 C36 C37 1.7(8) . . . . ?
C30 N3 C36 C37 174.9(6) . . . . ?
O13 C36 C37 C38 178.8(8) . . . . ?
N3 C36 C37 C38 0.8(8) . . . . ?
O13 C36 C37 C42 -2.2(13) . . . . ?
N3 C36 C37 C42 179.8(7) . . . . ?
C42 C37 C38 C39 -1.4(11) . . . . ?
C36 C37 C38 C39 177.7(7) . . . . ?
C42 C37 C38 C35 178.1(6) . . . . ?
C36 C37 C38 C35 -2.8(8) . . . . ?
O14 C35 C38 C37 -177.7(8) . . . . ?
N3 C35 C38 C37 3.8(8) . . . . ?
O14 C35 C38 C39 1.7(14) . . . . ?
N3 C35 C38 C39 -176.7(8) . . . . ?
C37 C38 C39 C40 3.2(13) . . . . ?
C35 C38 C39 C40 -176.2(8) . . . . ?
C38 C39 C40 C41 -2.1(15) . . . . ?
C39 C40 C41 C42 -0.8(15) . . . . ?
C39 C40 C41 S2 177.9(7) . . . . ?
O15 S2 C41 C40 141.4(9) . . . . ?
O16 S2 C41 C40 8.7(9) . . . . ?
C44 S2 C41 C40 -102.2(9) . . . . ?
O15 S2 C41 C42 -39.8(9) . . . . ?
O16 S2 C41 C42 -172.6(6) . . . . ?
C44 S2 C41 C42 76.6(8) . . . . ?
C38 C37 C42 C41 -1.4(10) . . . . ?
C36 C37 C42 C41 179.7(7) . . . . ?
C40 C41 C42 C37 2.6(12) . . . . ?
S2 C41 C42 C37 -176.1(5) . . . . ?
C48 C43 C44 C45 -4.3(12) . . . . ?
C48 C43 C44 S2 179.4(5) . . . . ?
O15 S2 C44 C43 -164.0(7) . . . . ?
O16 S2 C44 C43 -33.0(9) . . . . ?
C41 S2 C44 C43 80.5(8) . . . . ?
O15 S2 C44 C45 19.5(8) . . . . ?
O16 S2 C44 C45 150.5(8) . . . . ?
C41 S2 C44 C45 -96.0(8) . . . . ?
C43 C44 C45 C46 4.6(14) . . . . ?
S2 C44 C45 C46 -178.9(7) . . . . ?
C44 C45 C46 C47 -4.1(14) . . . . ?
C45 C46 C47 C48 3.5(13) . . . . ?
C45 C46 C47 C50 -179.0(8) . . . . ?
C44 C43 C48 C47 3.8(10) . . . . ?
C44 C43 C48 C49 -175.6(6) . . . . ?
C46 C47 C48 C43 -3.5(11) . . . . ?
C50 C47 C48 C43 178.5(6) . . . . ?
C46 C47 C48 C49 176.0(7) . . . . ?
C50 C47 C48 C49 -2.0(7) . . . . ?
C50 N4 C49 O18 -178.0(6) . . . . ?
C51 N4 C49 O18 -2.8(9) . . . . ?
C50 N4 C49 C48 1.2(7) . . . . ?
C51 N4 C49 C48 176.4(5) . . . . ?
C43 C48 C49 O18 -0.8(11) . . . . ?
C47 C48 C49 O18 179.8(6) . . . . ?
C43 C48 C49 N4 -180.0(6) . . . . ?
C47 C48 C49 N4 0.6(7) . . . . ?
C49 N4 C50 O17 176.4(8) . . . . ?
C51 N4 C50 O17 1.4(11) . . . . ?
C49 N4 C50 C47 -2.4(7) . . . . ?
C51 N4 C50 C47 -177.5(5) . . . . ?
C48 C47 C50 O17 -176.1(8) . . . . ?
C46 C47 C50 O17 6.2(15) . . . . ?
C48 C47 C50 N4 2.7(7) . . . . ?
C46 C47 C50 N4 -175.0(8) . . . . ?
C49 N4 C51 C56 -50.4(7) . . . . ?
C50 N4 C51 C56 124.2(6) . . . . ?
C49 N4 C51 C52 76.7(7) . . . . ?
C50 N4 C51 C52 -108.7(7) . . . . ?
N4 C51 C52 C53 64.7(7) . . . . ?
C56 C51 C52 C53 -171.2(5) . . . . ?
C51 C52 C53 C54 69.2(8) . . . . ?
C51 C52 C53 C55 -167.6(6) . . . . ?
Cu4 O20 C56 O19 7.7(8) . . . . ?
Cu4 O20 C56 C51 -175.3(4) . . . . ?
Cu3 O19 C56 O20 1.2(8) . . . . ?
Cu3 O19 C56 C51 -175.9(4) . . . . ?
N4 C51 C56 O20 144.5(5) . . . . ?
C52 C51 C56 O20 19.0(8) . . . . ?
N4 C51 C56 O19 -38.2(7) . . . . ?
C52 C51 C56 O19 -163.6(5) . . . . ?
Cu2 O22 C57 O21 4.1(9) . . . . ?
Cu2 O22 C57 C58 -173.9(4) . . . . ?
Cu1 O21 C57 O22 4.9(8) . . . . ?
Cu1 O21 C57 C58 -177.0(4) . . . . ?
C64 N5 C58 C59 81.3(7) . . . . ?
C63 N5 C58 C59 -106.9(7) . . . . ?
C64 N5 C58 C57 -48.6(7) . . . . ?
C63 N5 C58 C57 123.2(7) . . . . ?
O22 C57 C58 N5 -39.3(7) . . . . ?
O21 C57 C58 N5 142.4(5) . . . . ?
O22 C57 C58 C59 -167.0(5) . . . . ?
O21 C57 C58 C59 14.7(8) . . . . ?
N5 C58 C59 C60 62.1(7) . . . . ?
C57 C58 C59 C60 -172.1(5) . . . . ?
C58 C59 C60 C61 67.1(7) . . . . ?
C58 C59 C60 C62 -170.6(5) . . . . ?
C64 N5 C63 O24 179.0(9) . . . . ?
C58 N5 C63 O24 6.5(13) . . . . ?
C64 N5 C63 C66 -4.0(9) . . . . ?
C58 N5 C63 C66 -176.5(6) . . . . ?
C63 N5 C64 O23 -178.8(7) . . . . ?
C58 N5 C64 O23 -5.8(10) . . . . ?
C63 N5 C64 C65 0.8(7) . . . . ?
C58 N5 C64 C65 173.8(5) . . . . ?
O23 C64 C65 C66 -177.3(8) . . . . ?
N5 C64 C65 C66 3.1(8) . . . . ?
O23 C64 C65 C70 -0.2(12) . . . . ?
N5 C64 C65 C70 -179.8(6) . . . . ?
C70 C65 C66 C67 -0.9(16) . . . . ?
C64 C65 C66 C67 176.4(11) . . . . ?
C70 C65 C66 C63 177.1(7) . . . . ?
C64 C65 C66 C63 -5.6(10) . . . . ?
O24 C63 C66 C65 -177.4(11) . . . . ?
N5 C63 C66 C65 6.1(11) . . . . ?
O24 C63 C66 C67 0(2) . . . . ?
N5 C63 C66 C67 -176.1(13) . . . . ?
C65 C66 C67 C68 3(2) . . . . ?
C63 C66 C67 C68 -174.4(12) . . . . ?
C66 C67 C68 C69 -3(2) . . . . ?
C67 C68 C69 C70 0(2) . . . . ?
C67 C68 C69 S3 179.9(11) . . . . ?
O26 S3 C69 C68 20.2(11) . . . . ?
O25 S3 C69 C68 154.3(10) . . . . ?
C72 S3 C69 C68 -94.3(10) . . . . ?
O26 S3 C69 C70 -159.7(8) . . . . ?
O25 S3 C69 C70 -25.5(9) . . . . ?
C72 S3 C69 C70 85.9(9) . . . . ?
C66 C65 C70 C69 -2.0(12) . . . . ?
C64 C65 C70 C69 -178.7(7) . . . . ?
C68 C69 C70 C65 2.5(14) . . . . ?
S3 C69 C70 C65 -177.6(6) . . . . ?
C76 C71 C72 C73 0.7(12) . . . . ?
C76 C71 C72 S3 -178.2(5) . . . . ?
O26 S3 C72 C71 -44.2(9) . . . . ?
O25 S3 C72 C71 -178.6(6) . . . . ?
C69 S3 C72 C71 70.5(8) . . . . ?
O26 S3 C72 C73 136.8(9) . . . . ?
O25 S3 C72 C73 2.4(8) . . . . ?
C69 S3 C72 C73 -108.5(8) . . . . ?
C71 C72 C73 C74 2.4(15) . . . . ?
S3 C72 C73 C74 -178.7(7) . . . . ?
C72 C73 C74 C75 -5.4(14) . . . . ?
C73 C74 C75 C76 5.5(13) . . . . ?
C73 C74 C75 C78 -172.7(8) . . . . ?
C72 C71 C76 C75 -0.7(10) . . . . ?
C72 C71 C76 C77 -179.4(7) . . . . ?
C74 C75 C76 C71 -2.5(11) . . . . ?
C78 C75 C76 C71 176.0(6) . . . . ?
C74 C75 C76 C77 176.4(7) . . . . ?
C78 C75 C76 C77 -5.1(8) . . . . ?
C78 N6 C77 O28 -179.2(6) . . . . ?
C79 N6 C77 O28 -5.8(10) . . . . ?
C78 N6 C77 C76 2.5(7) . . . . ?
C79 N6 C77 C76 175.9(5) . . . . ?
C71 C76 C77 O28 2.4(13) . . . . ?
C75 C76 C77 O28 -176.4(8) . . . . ?
C71 C76 C77 N6 -179.6(7) . . . . ?
C75 C76 C77 N6 1.6(7) . . . . ?
C77 N6 C78 O27 178.1(7) . . . . ?
C79 N6 C78 O27 4.6(10) . . . . ?
C77 N6 C78 C75 -5.5(7) . . . . ?
C79 N6 C78 C75 -179.0(5) . . . . ?
C76 C75 C78 O27 -177.5(8) . . . . ?
C74 C75 C78 O27 0.8(14) . . . . ?
C76 C75 C78 N6 6.5(8) . . . . ?
C74 C75 C78 N6 -175.1(7) . . . . ?
C77 N6 C79 C80 73.5(8) . . . . ?
C78 N6 C79 C80 -113.9(7) . . . . ?
C77 N6 C79 C84 -54.9(8) . . . . ?
C78 N6 C79 C84 117.7(6) . . . . ?
N6 C79 C80 C81 57.7(9) . . . . ?
C84 C79 C80 C81 -176.7(7) . . . . ?
C79 C80 C81 C82 68.9(10) . . . . ?
C79 C80 C81 C83 -173.4(10) . . . . ?
Cu4 O30 C84 O29 9.3(9) . . . . ?
Cu4 O30 C84 C79 -172.1(4) . . . . ?
Cu3 O29 C84 O30 0.6(9) . . . . ?
Cu3 O29 C84 C79 -178.0(4) . . . . ?
N6 C79 C84 O30 152.0(5) . . . . ?
C80 C79 C84 O30 24.4(8) . . . . ?
N6 C79 C84 O29 -29.3(8) . . . . ?
C80 C79 C84 O29 -156.8(6) . . . . ?
Cu2 O32 C85 O31 -2.7(8) . . . . ?
Cu2 O32 C85 C86 -179.6(4) . . . . ?
Cu1 O31 C85 O32 12.2(8) . . . . ?
Cu1 O31 C85 C86 -170.8(4) . . . . ?
C91 N7 C86 C85 120.1(6) . . . . ?
C92 N7 C86 C85 -52.1(7) . . . . ?
C91 N7 C86 C87 -114.8(7) . . . . ?
C92 N7 C86 C87 73.0(7) . . . . ?
O32 C85 C86 N7 -38.4(7) . . . . ?
O31 C85 C86 N7 144.3(5) . . . . ?
O32 C85 C86 C87 -163.4(5) . . . . ?
O31 C85 C86 C87 19.4(7) . . . . ?
N7 C86 C87 C88 63.2(10) . . . . ?
C85 C86 C87 C88 -174.0(8) . . . . ?
C86 C87 C88 C89 63.1(12) . . . . ?
C86 C87 C88 C90 -177.5(9) . . . . ?
C92 N7 C91 O34 173.8(7) . . . . ?
C86 N7 C91 O34 0.8(11) . . . . ?
C92 N7 C91 C94 -3.5(7) . . . . ?
C86 N7 C91 C94 -176.4(5) . . . . ?
C91 N7 C92 O33 -177.4(6) . . . . ?
C86 N7 C92 O33 -4.3(8) . . . . ?
C91 N7 C92 C93 2.7(6) . . . . ?
C86 N7 C92 C93 175.8(5) . . . . ?
O33 C92 C93 C98 -0.4(11) . . . . ?
N7 C92 C93 C98 179.5(6) . . . . ?
O33 C92 C93 C94 179.4(6) . . . . ?
N7 C92 C93 C94 -0.8(6) . . . . ?
C98 C93 C94 C95 -0.1(11) . . . . ?
C92 C93 C94 C95 -179.9(8) . . . . ?
C98 C93 C94 C91 178.5(6) . . . . ?
C92 C93 C94 C91 -1.3(7) . . . . ?
O34 C91 C94 C93 -174.3(7) . . . . ?
N7 C91 C94 C93 2.9(7) . . . . ?
O34 C91 C94 C95 4.1(14) . . . . ?
N7 C91 C94 C95 -178.7(9) . . . . ?
C93 C94 C95 C96 -0.9(15) . . . . ?
C91 C94 C95 C96 -179.0(9) . . . . ?
C94 C95 C96 C97 0.4(17) . . . . ?
C95 C96 C97 C98 1.0(16) . . . . ?
C95 C96 C97 S4 178.1(9) . . . . ?
O36 S4 C97 C96 18.6(9) . . . . ?
O35 S4 C97 C96 152.4(9) . . . . ?
C100 S4 C97 C96 -95.1(9) . . . . ?
O36 S4 C97 C98 -164.2(7) . . . . ?
O35 S4 C97 C98 -30.4(9) . . . . ?
C100 S4 C97 C98 82.1(8) . . . . ?
C94 C93 C98 C97 1.4(9) . . . . ?
C92 C93 C98 C97 -178.8(6) . . . . ?
C96 C97 C98 C93 -1.9(12) . . . . ?
S4 C97 C98 C93 -179.0(5) . . . . ?
C104 C99 C100 C101 0.0(13) . . . . ?
C104 C99 C100 S4 -176.4(6) . . . . ?
O36 S4 C100 C99 -36.9(9) . . . . ?
O35 S4 C100 C99 -166.2(7) . . . . ?
C97 S4 C100 C99 80.0(8) . . . . ?
O36 S4 C100 C101 146.5(8) . . . . ?
O35 S4 C100 C101 17.2(9) . . . . ?
C97 S4 C100 C101 -96.7(9) . . . . ?
C99 C100 C101 C102 1.1(19) . . . . ?
S4 C100 C101 C102 177.8(11) . . . . ?
C100 C101 C102 C103 -1(2) . . . . ?
C101 C102 C103 C106 -170.5(12) . . . . ?
C101 C102 C103 C104 0.9(18) . . . . ?
C106 C103 C104 C99 172.1(8) . . . . ?
C102 C103 C104 C99 0.1(14) . . . . ?
C106 C103 C104 C105 -8.3(11) . . . . ?
C102 C103 C104 C105 179.7(10) . . . . ?
C100 C99 C104 C103 -0.6(12) . . . . ?
C100 C99 C104 C105 179.9(8) . . . . ?
C107 N8 C105 O38 -11.0(16) . . . . ?
C106 N8 C105 O38 -173.4(9) . . . . ?
C107 N8 C105 C104 168.3(7) . . . . ?
C106 N8 C105 C104 5.9(9) . . . . ?
C103 C104 C105 O38 179.8(9) . . . . ?
C99 C104 C105 O38 -0.6(16) . . . . ?
C103 C104 C105 N8 0.6(9) . . . . ?
C99 C104 C105 N8 -179.9(8) . . . . ?
C104 C103 C106 O37 173.3(18) . . . . ?
C102 C103 C106 O37 -15(3) . . . . ?
C104 C103 C106 N8 11.3(11) . . . . ?
C102 C103 C106 N8 -176.9(10) . . . . ?
C105 N8 C106 O37 -179.1(9) . . . . ?
C107 N8 C106 O37 17.7(12) . . . . ?
C105 N8 C106 C103 -10.5(10) . . . . ?
C107 N8 C106 C103 -173.7(7) . . . . ?
C105 N8 C107 C108 83.2(11) . . . . ?
C106 N8 C107 C108 -116.5(10) . . . . ?
C105 N8 C107 C115 -45.1(13) . . . . ?
C106 N8 C107 C115 115.1(9) . . . . ?
N8 C107 C108 C112 164.5(19) . . . . ?
C115 C107 C108 C112 -71(2) . . . . ?
N8 C107 C108 C109 72.3(11) . . . . ?
C115 C107 C108 C109 -162.8(8) . . . . ?
C107 C108 C109 C111 -173.1(13) . . . . ?
C107 C108 C109 C110 70.7(15) . . . . ?
C107 C108 C112 C114 165(2) . . . . ?
C107 C108 C112 C113 27(5) . . . . ?
Cu3 O39 C115 O40 7.3(10) . . . . ?
Cu3 O39 C115 C107 -167.4(5) . . . . ?
Cu4 O40 C115 O39 3.7(11) . . . . ?
Cu4 O40 C115 C107 178.0(5) . . . . ?
N8 C107 C115 O39 -44.8(10) . . . . ?
C108 C107 C115 O39 -169.8(7) . . . . ?
N8 C107 C115 O40 140.1(8) . . . . ?
C108 C107 C115 O40 15.0(11) . . . . ?
C121 N9 C119 O45 -6.2(12) . . . . ?
C120 N9 C119 O45 171.3(7) . . . . ?
C121 N9 C119 C118 174.4(9) . . . . ?
C120 N9 C119 C118 -8.0(11) . . . . ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.112


