# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_z_sq
_database_code_depnum_ccdc_archive 'CCDC 1878404'
loop_
_audit_author_name
_audit_author_address
'Qian Wang'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2021-02-26 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_z_sq                
;
PROBLEM: Non-Solvent  Resd 1  N   Ueq(max)/Ueq(min) Range        8.5 Ratio
RESPONSE: These alerts are generated because there are some disorder for the coordinated guest molecules in the framework.
;
_vrf_PLAT241_z_sq                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C10S Check
RESPONSE: This is because there are some disorder in the coordinated DMF molecules in the framework. ;
;
_vrf_PLAT242_z_sq                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O4S Check
RESPONSE: This is because there are some disorder in the coordinated DMF molecules in the framework. ;
;
_vrf_PLAT430_z_sq                
;
PROBLEM: Short Inter D...A Contact  O20      ..N4       .       2.78 Ang.
RESPONSE: These alerts would not affect our understanding of the framework in MOF with large porosity.
;
# Added during the CSD deposition process: Thursday 01 August 2019 09:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C47 H43 Cl2 Cu6 N9 O25 [+4DMF+6water molecules]'
_chemical_formula_sum            
'C47 H43 Cl2 Cu6 N9 O25 [+4DMF+6water molecules]'
_chemical_formula_weight         1586.04

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

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

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

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

_cell_length_a                   14.9785(6)
_cell_length_b                   18.7174(8)
_cell_length_c                   15.2305(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.450(2)
_cell_angle_gamma                90
_cell_volume                     4169.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      72.43

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.816
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.806
_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      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            32433
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         72.419
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14901
_reflns_number_gt                14579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.992

_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-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,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)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14901
_refine_ls_number_parameters     803
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 0.07953(4) 0.53906(3) -0.00515(4) 0.01773(14) Uani 1 1 d . . . . .
Cu2 Cu -0.49914(4) 0.04503(3) 0.42580(4) 0.01948(14) Uani 1 1 d . . . . .
Cu3 Cu -0.06834(4) 0.60773(3) 0.02280(4) 0.01732(13) Uani 1 1 d . . . . .
Cu4 Cu -0.53217(4) 0.11397(3) 0.56947(4) 0.01916(14) Uani 1 1 d . . . . .
Cu5 Cu -0.33492(5) 0.32126(5) 0.16823(5) 0.03534(18) Uani 1 1 d . . . . .
Cu6 Cu -0.02698(4) 0.07866(5) 0.48170(4) 0.03240(18) Uani 1 1 d . . . . .
Cl1 Cl -0.39541(17) 0.43217(16) 0.10370(18) 0.0893(8) Uani 1 1 d . . . . .
Cl2 Cl -0.3865(3) 0.2084(2) 0.1161(3) 0.164(2) Uani 1 1 d . . . . .
O1 O 0.3739(2) 0.5559(2) 0.5048(2) 0.0311(7) Uani 1 1 d . . . . .
O1S O 0.2069(3) 0.4862(3) -0.0032(3) 0.0475(10) Uani 1 1 d . . . . .
O2 O 0.4005(2) 0.6080(2) 0.3795(2) 0.0333(8) Uani 1 1 d . . . . .
O2S O -0.1995(2) 0.6597(2) 0.0052(3) 0.0376(8) Uani 1 1 d . . . . .
O3 O -0.0073(2) 0.6109(2) 0.15001(19) 0.0270(6) Uani 1 1 d . . . . .
O3S O -0.5696(3) 0.1600(2) 0.6848(3) 0.0424(9) Uani 1 1 d . . . . .
O4 O 0.1170(2) 0.5543(2) 0.12438(19) 0.0280(7) Uani 1 1 d . . . . .
O4S O -0.4602(3) -0.0054(3) 0.3147(3) 0.0537(12) Uani 1 1 d . U . . .
O5 O -0.4873(2) 0.14056(18) 0.3759(2) 0.0306(7) Uani 1 1 d . . . . .
O5S O -0.1367(4) 0.0113(4) 0.3871(4) 0.0774(18) Uani 1 1 d . . . . .
O6 O -0.5104(2) 0.19794(19) 0.4980(2) 0.0288(7) Uani 1 1 d . . . . .
O7 O -0.4556(2) 0.51696(18) 0.3835(2) 0.0279(7) Uani 1 1 d . . . . .
O8 O -0.4848(2) 0.46019(19) 0.5047(2) 0.0302(7) Uani 1 1 d . . . . .
O9 O 0.0056(2) 0.45489(18) 0.0135(2) 0.0269(6) Uani 1 1 d . . . . .
O10 O -0.1168(2) 0.51269(18) 0.0427(2) 0.0262(6) Uani 1 1 d . . . . .
O11 O -0.1244(2) 0.13566(17) 0.0240(2) 0.0295(7) Uani 1 1 d . . . . .
O12 O -0.0012(2) 0.19205(18) -0.0014(2) 0.0297(7) Uani 1 1 d . . . . .
O13 O -0.34105(19) 0.6081(2) -0.5011(2) 0.0282(7) Uani 1 1 d . . . . .
O14 O -0.3686(2) 0.5509(2) -0.3791(2) 0.0291(7) Uani 1 1 d . . . . .
O15 O 0.0246(2) 0.5371(2) -0.1328(2) 0.0315(7) Uani 1 1 d . . . . .
O16 O -0.1027(2) 0.5898(2) -0.1090(2) 0.0308(7) Uani 1 1 d . . . . .
O17 O -0.0922(3) 0.1596(3) 0.4150(3) 0.0430(10) Uani 1 1 d . . . . .
O18 O 0.0064(4) 0.2269(3) 0.5069(4) 0.0682(14) Uani 1 1 d . . . . .
O19 O -0.1392(3) 0.5355(3) 0.3646(3) 0.0512(10) Uani 1 1 d . . . . .
O20 O -0.0227(3) 0.4892(3) 0.4673(3) 0.0506(12) Uani 1 1 d . . . . .
N1 N 0.0997(3) 0.5868(3) 0.4238(3) 0.0321(9) Uani 1 1 d . . . . .
N4S N -0.3437(12) 0.0215(13) 0.2296(10) 0.255(12) Uani 1 1 d D U . . .
N1S N 0.3460(5) 0.4984(6) 0.1007(6) 0.088(3) Uani 1 1 d D . . . .
N2 N -0.4142(3) 0.3245(3) 0.2647(3) 0.0316(8) Uani 1 1 d . . . . .
N2S N -0.3368(4) 0.6500(4) -0.0939(4) 0.0602(16) Uani 1 1 d . . . . .
N3 N -0.2342(3) 0.3227(2) 0.0930(3) 0.0304(8) Uani 1 1 d . . . . .
N3S N -0.6548(6) 0.1408(5) 0.7903(5) 0.076(2) Uani 1 1 d . . . . .
N4 N -0.0643(2) 0.5806(3) -0.4030(2) 0.0320(9) Uani 1 1 d . . . . .
N5 N -0.2248(3) 0.3317(3) 0.2787(3) 0.0374(10) Uani 1 1 d . . . . .
C1 C 0.1912(3) 0.5852(3) 0.4499(3) 0.0303(10) Uani 1 1 d . . . . .
H1B H 0.2176 0.5844 0.5125 0.036 Uiso 1 1 calc R U . . .
C10S C -0.3854(18) 0.0244(15) 0.2925(13) 0.226(11) Uani 1 1 d . U . . .
H10B H -0.3562 0.0567 0.3377 0.271 Uiso 1 1 calc R U . . .
C1S C 0.2726(5) 0.5252(7) 0.0485(6) 0.083(3) Uani 1 1 d . . . . .
H1SA H 0.2656 0.5757 0.0473 0.099 Uiso 1 1 calc R U . . .
C2 C 0.2489(3) 0.5848(3) 0.3905(3) 0.0265(9) Uani 1 1 d . . . . .
C2S C 0.4150(6) 0.5430(10) 0.1562(9) 0.159(9) Uani 1 1 d D . . . .
H2SA H 0.4640 0.5128 0.1900 0.238 Uiso 1 1 calc R U . . .
H2SB H 0.4403 0.5760 0.1179 0.238 Uiso 1 1 calc R U . . .
H2SC H 0.3873 0.5704 0.1983 0.238 Uiso 1 1 calc R U . . .
C3 C 0.2101(3) 0.5863(3) 0.2991(3) 0.0245(9) Uani 1 1 d . . . . .
H3B H 0.2474 0.5867 0.2560 0.029 Uiso 1 1 calc R U . . .
C11S C -0.3990(18) -0.0278(19) 0.141(3) 0.28(2) Uani 1 1 d D . . . .
H11A H -0.3632 -0.0281 0.0940 0.426 Uiso 1 1 calc R U . . .
H11B H -0.4063 -0.0769 0.1605 0.426 Uiso 1 1 calc R U . . .
H11C H -0.4592 -0.0069 0.1167 0.426 Uiso 1 1 calc R U . . .
C3S C 0.3609(11) 0.4151(10) 0.1000(14) 0.147(7) Uani 1 1 d . . . . .
H3SA H 0.4181 0.4028 0.1420 0.220 Uiso 1 1 calc R U . . .
H3SB H 0.3098 0.3910 0.1184 0.220 Uiso 1 1 calc R U . . .
H3SC H 0.3640 0.3996 0.0393 0.220 Uiso 1 1 calc R U . . .
C4 C 0.1166(3) 0.5871(3) 0.2725(3) 0.0244(9) Uani 1 1 d . . . . .
C4S C -0.2626(4) 0.6240(4) -0.0461(4) 0.0506(15) Uani 1 1 d . . . . .
H4S H -0.2539 0.5739 -0.0493 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0630(3) 0.5881(3) 0.3351(3) 0.0253(9) Uani 1 1 d . . . . .
H5B H -0.0016 0.5896 0.3153 0.030 Uiso 1 1 calc R U . . .
C5S C -0.4053(6) 0.6042(8) -0.1520(8) 0.097(4) Uani 1 1 d . . . . .
H5SA H -0.4567 0.6336 -0.1828 0.145 Uiso 1 1 calc R U . . .
H5SB H -0.3773 0.5803 -0.1966 0.145 Uiso 1 1 calc R U . . .
H5SC H -0.4274 0.5681 -0.1151 0.145 Uiso 1 1 calc R U . . .
C6 C 0.3491(3) 0.5827(3) 0.4272(3) 0.0275(9) Uani 1 1 d . . . . .
C6S C -0.3529(6) 0.7281(6) -0.0946(7) 0.087(3) Uani 1 1 d . . . . .
H6SA H -0.4122 0.7390 -0.1341 0.130 Uiso 1 1 calc R U . . .
H6SB H -0.3529 0.7444 -0.0335 0.130 Uiso 1 1 calc R U . . .
H6SC H -0.3043 0.7527 -0.1168 0.130 Uiso 1 1 calc R U . . .
C7 C 0.0716(3) 0.5838(3) 0.1733(3) 0.0219(8) Uani 1 1 d . . . . .
C7S C -0.6332(5) 0.1307(4) 0.7124(4) 0.0461(14) Uani 1 1 d . . . . .
H7SA H -0.6696 0.0976 0.6729 0.055 Uiso 1 1 calc R U . . .
C8 C -0.4366(3) 0.2636(3) 0.3025(3) 0.0302(10) Uani 1 1 d . . . . .
H8A H -0.4291 0.2192 0.2747 0.036 Uiso 1 1 calc R U . . .
C8S C -0.5991(11) 0.1835(12) 0.8592(9) 0.141(7) Uani 1 1 d . . . . .
H8SA H -0.6265 0.1847 0.9121 0.211 Uiso 1 1 calc R U . . .
H8SB H -0.5377 0.1628 0.8757 0.211 Uiso 1 1 calc R U . . .
H8SC H -0.5951 0.2322 0.8368 0.211 Uiso 1 1 calc R U . . .
C9 C -0.4705(3) 0.2640(3) 0.3808(3) 0.0268(9) Uani 1 1 d . . . . .
C9S C -0.7270(8) 0.1091(9) 0.8198(8) 0.117(5) Uani 1 1 d . . . . .
H9SA H -0.7276 0.1260 0.8806 0.175 Uiso 1 1 calc R U . . .
H9SB H -0.7848 0.1218 0.7790 0.175 Uiso 1 1 calc R U . . .
H9SC H -0.7194 0.0571 0.8207 0.175 Uiso 1 1 calc R U . . .
C10 C -0.4800(3) 0.3289(3) 0.4237(3) 0.0278(9) Uani 1 1 d . . . . .
H10A H -0.5003 0.3302 0.4786 0.033 Uiso 1 1 calc R U . . .
C11 C -0.4588(3) 0.3908(3) 0.3834(3) 0.0284(9) Uani 1 1 d . . . . .
C12 C -0.4257(3) 0.3868(3) 0.3053(3) 0.0304(9) Uani 1 1 d . . . . .
H12A H -0.4104 0.4299 0.2791 0.036 Uiso 1 1 calc R U . . .
C13 C -0.4903(3) 0.1950(3) 0.4224(3) 0.0265(9) Uani 1 1 d . . . . .
C14 C -0.4666(3) 0.4617(3) 0.4275(3) 0.0276(10) Uani 1 1 d . . . . .
C15 C -0.1953(3) 0.3839(3) 0.0782(3) 0.0273(9) Uani 1 1 d . . . . .
H15A H -0.2224 0.4273 0.0913 0.033 Uiso 1 1 calc R U . . .
C16 C -0.1154(3) 0.3870(3) 0.0437(3) 0.0236(8) Uani 1 1 d . . . . .
C17 C -0.0764(3) 0.3237(3) 0.0259(3) 0.0266(9) Uani 1 1 d . . . . .
H17A H -0.0208 0.3240 0.0056 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1179(3) 0.2600(3) 0.0374(3) 0.0260(9) Uani 1 1 d . . . . .
C19 C -0.1970(3) 0.2613(3) 0.0723(3) 0.0289(9) Uani 1 1 d . . . . .
H19A H -0.2254 0.2174 0.0817 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0718(3) 0.4580(3) 0.0334(3) 0.0238(9) Uani 1 1 d . . . . .
C21 C -0.0783(3) 0.1901(3) 0.0178(3) 0.0219(9) Uani 1 1 d . . . . .
C22 C -0.1545(3) 0.5845(3) -0.4378(3) 0.0268(9) Uani 1 1 d . . . . .
H22A H -0.1757 0.5909 -0.5008 0.032 Uiso 1 1 calc R U . . .
C23 C -0.2166(3) 0.5792(3) -0.3831(3) 0.0248(8) Uani 1 1 d . . . . .
C24 C -0.1855(3) 0.5718(3) -0.2908(3) 0.0237(8) Uani 1 1 d . . . . .
H24A H -0.2275 0.5685 -0.2523 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0930(3) 0.5693(3) -0.2564(3) 0.0236(8) Uani 1 1 d . . . . .
C26 C -0.0347(3) 0.5727(3) -0.3156(3) 0.0316(10) Uani 1 1 d . . . . .
H26A H 0.0293 0.5693 -0.2922 0.038 Uiso 1 1 calc R U . . .
C27 C -0.3179(3) 0.5789(3) -0.4240(3) 0.0220(8) Uani 1 1 d . . . . .
C28 C -0.0535(3) 0.5645(3) -0.1575(3) 0.0253(9) Uani 1 1 d . . . . .
C29 C -0.1819(4) 0.2753(3) 0.3222(4) 0.0381(12) Uani 1 1 d . . . . .
H29A H -0.2017 0.2286 0.3023 0.046 Uiso 1 1 calc R U . . .
C30 C -0.1081(4) 0.2828(4) 0.3970(4) 0.0432(13) Uani 1 1 d . . . . .
C31 C -0.0781(4) 0.3510(4) 0.4239(4) 0.0486(15) Uani 1 1 d . . . . .
H31A H -0.0277 0.3577 0.4732 0.058 Uiso 1 1 calc R U . . .
C32 C -0.1224(4) 0.4097(4) 0.3781(4) 0.0450(14) Uani 1 1 d . . . . .
C33 C -0.1951(4) 0.3983(3) 0.3061(4) 0.0373(11) Uani 1 1 d . . . . .
H33A H -0.2253 0.4384 0.2748 0.045 Uiso 1 1 calc R U . . .
C34 C -0.0585(4) 0.2193(4) 0.4456(4) 0.0435(13) Uani 1 1 d . . . . .
C35 C -0.0932(5) 0.4863(4) 0.4041(5) 0.0510(17) Uani 1 1 d . . . . .
C12S C -0.2464(14) 0.0593(12) 0.2068(10) 0.261(19) Uani 1 1 d D . . . .
H12B H -0.2378 0.0423 0.1483 0.391 Uiso 1 1 calc R U . . .
H12C H -0.2526 0.1114 0.2053 0.391 Uiso 1 1 calc R U . . .
H12D H -0.1934 0.0457 0.2536 0.391 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 O15 1.941(3) . ?
Cu1 O4 1.952(3) . ?
Cu1 O11 1.972(3) 2 ?
Cu1 O9 1.981(3) . ?
Cu1 O1S 2.144(4) . ?
Cu1 Cu3 2.6731(8) . ?
Cu2 O1 1.955(3) 2_546 ?
Cu2 O8 1.951(3) 2_446 ?
Cu2 O14 1.958(3) 2_445 ?
Cu2 O5 1.965(3) . ?
Cu2 O4S 2.126(4) . ?
Cu2 Cu4 2.6767(8) . ?
Cu3 O12 1.957(3) 2 ?
Cu3 O3 1.957(3) . ?
Cu3 O10 1.970(3) . ?
Cu3 O16 1.990(3) . ?
Cu3 O2S 2.156(3) . ?
Cu4 O2 1.961(3) 2_546 ?
Cu4 O13 1.962(3) 2_445 ?
Cu4 O7 1.975(3) 2_446 ?
Cu4 O6 1.978(3) . ?
Cu4 O3S 2.137(4) . ?
Cu5 N3 2.082(4) . ?
Cu5 N2 2.080(4) . ?
Cu5 N5 2.097(5) . ?
Cu5 Cl2 2.329(3) . ?
Cu5 Cl1 2.390(2) . ?
Cu6 O20 1.926(5) 2_546 ?
Cu6 O17 1.963(4) . ?
Cu6 N1 1.990(4) 2_546 ?
Cu6 N4 2.003(4) 2_545 ?
Cu6 O5S 2.312(5) . ?
O1 C6 1.264(6) . ?
O1 Cu2 1.955(3) 2_556 ?
O1S C1S 1.336(11) . ?
O2 C6 1.260(6) . ?
O2 Cu4 1.961(3) 2_556 ?
O2S C4S 1.278(8) . ?
O3 C7 1.265(6) . ?
O3S C7S 1.248(8) . ?
O4 C7 1.241(6) . ?
O4S C10S 1.36(3) . ?
O5 C13 1.248(6) . ?
O6 C13 1.252(6) . ?
O7 C14 1.262(6) . ?
O7 Cu4 1.975(3) 2_456 ?
O8 C14 1.264(6) . ?
O8 Cu2 1.951(3) 2_456 ?
O9 C20 1.260(6) . ?
O10 C20 1.251(6) . ?
O11 C21 1.245(6) . ?
O11 Cu1 1.972(3) 2_545 ?
O12 C21 1.252(6) . ?
O12 Cu3 1.956(3) 2_545 ?
O13 C27 1.274(6) . ?
O13 Cu4 1.962(3) 2_455 ?
O14 C27 1.242(6) . ?
O14 Cu2 1.958(3) 2_455 ?
O15 C28 1.258(6) . ?
O16 C28 1.244(6) . ?
O17 C34 1.272(8) . ?
O18 C34 1.202(9) . ?
O19 C35 1.226(9) . ?
O20 C35 1.268(9) . ?
O20 Cu6 1.926(5) 2_556 ?
N1 C1 1.343(6) . ?
N1 C5 1.344(6) . ?
N1 Cu6 1.990(4) 2_556 ?
N4S C10S 1.251(18) . ?
N4S C11S 1.698(13) . ?
N4S C12S 1.722(13) . ?
N1S C1S 1.309(12) . ?
N1S C2S 1.451(11) . ?
N1S C3S 1.58(2) . ?
N2 C12 1.346(7) . ?
N2 C8 1.352(7) . ?
N2S C4S 1.286(9) . ?
N2S C6S 1.482(14) . ?
N2S C5S 1.476(12) . ?
N3 C15 1.325(7) . ?
N3 C19 1.344(7) . ?
N3S C7S 1.309(8) . ?
N3S C8S 1.434(17) . ?
N3S C9S 1.391(14) . ?
N4 C26 1.317(6) . ?
N4 C22 1.343(6) . ?
N4 Cu6 2.003(4) 2 ?
N5 C33 1.357(8) . ?
N5 C29 1.336(8) . ?
C1 C2 1.379(6) . ?
C1 H1B 0.9500 . ?
C10S H10B 0.9500 . ?
C1S H1SA 0.9500 . ?
C2 C3 1.388(6) . ?
C2 C6 1.484(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.371(6) . ?
C3 H3B 0.9500 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.373(6) . ?
C4 C7 1.517(5) . ?
C4S H4S 0.9500 . ?
C5 H5B 0.9500 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S H7SA 0.9500 . ?
C8 C9 1.393(7) . ?
C8 H8A 0.9500 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9 C10 1.401(7) . ?
C9 C13 1.496(7) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10 C11 1.381(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(7) . ?
C11 C14 1.504(7) . ?
C12 H12A 0.9500 . ?
C15 C16 1.408(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.373(7) . ?
C16 C20 1.503(6) . ?
C17 C18 1.373(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.401(6) . ?
C18 C21 1.493(7) . ?
C19 H19A 0.9500 . ?
C22 C23 1.381(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(6) . ?
C23 C27 1.511(5) . ?
C24 C25 1.372(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C28 1.496(6) . ?
C26 H26A 0.9500 . ?
C29 C30 1.413(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(10) . ?
C30 C34 1.508(9) . ?
C31 C32 1.391(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(9) . ?
C32 C35 1.528(10) . ?
C33 H33A 0.9500 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 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
O15 Cu1 O4 169.17(15) . . ?
O15 Cu1 O11 87.42(16) . 2 ?
O4 Cu1 O11 88.89(15) . 2 ?
O15 Cu1 O9 90.00(15) . . ?
O4 Cu1 O9 91.08(14) . . ?
O11 Cu1 O9 165.68(14) 2 . ?
O15 Cu1 O1S 100.89(17) . . ?
O4 Cu1 O1S 89.59(17) . . ?
O11 Cu1 O1S 95.40(16) 2 . ?
O9 Cu1 O1S 98.92(16) . . ?
O15 Cu1 Cu3 88.95(10) . . ?
O4 Cu1 Cu3 80.56(10) . . ?
O11 Cu1 Cu3 84.42(10) 2 . ?
O9 Cu1 Cu3 81.45(10) . . ?
O1S Cu1 Cu3 170.15(14) . . ?
O1 Cu2 O8 90.44(16) 2_546 2_446 ?
O1 Cu2 O14 165.45(14) 2_546 2_445 ?
O8 Cu2 O14 90.55(16) 2_446 2_445 ?
O1 Cu2 O5 87.60(16) 2_546 . ?
O8 Cu2 O5 168.99(14) 2_446 . ?
O14 Cu2 O5 88.67(16) 2_445 . ?
O1 Cu2 O4S 94.63(16) 2_546 . ?
O8 Cu2 O4S 99.04(19) 2_446 . ?
O14 Cu2 O4S 99.54(16) 2_445 . ?
O5 Cu2 O4S 91.92(19) . . ?
O1 Cu2 Cu4 80.36(10) 2_546 . ?
O8 Cu2 Cu4 83.29(10) 2_446 . ?
O14 Cu2 Cu4 85.34(10) 2_445 . ?
O5 Cu2 Cu4 85.71(10) . . ?
O4S Cu2 Cu4 174.53(15) . . ?
O12 Cu3 O3 89.33(15) 2 . ?
O12 Cu3 O10 168.95(14) 2 . ?
O3 Cu3 O10 89.11(15) . . ?
O12 Cu3 O16 89.95(15) 2 . ?
O3 Cu3 O16 165.40(14) . . ?
O10 Cu3 O16 88.81(15) . . ?
O12 Cu3 O2S 96.80(15) 2 . ?
O3 Cu3 O2S 109.14(14) . . ?
O10 Cu3 O2S 94.04(15) . . ?
O16 Cu3 O2S 85.43(14) . . ?
O12 Cu3 Cu1 82.67(10) 2 . ?
O3 Cu3 Cu1 86.91(9) . . ?
O10 Cu3 Cu1 86.33(9) . . ?
O16 Cu3 Cu1 78.53(10) . . ?
O2S Cu3 Cu1 163.95(11) . . ?
O2 Cu4 O13 169.37(15) 2_546 2_445 ?
O2 Cu4 O7 88.17(16) 2_546 2_446 ?
O13 Cu4 O7 89.23(15) 2_445 2_446 ?
O2 Cu4 O6 89.55(16) 2_546 . ?
O13 Cu4 O6 90.44(15) 2_445 . ?
O7 Cu4 O6 165.74(14) 2_446 . ?
O2 Cu4 O3S 96.71(15) 2_546 . ?
O13 Cu4 O3S 93.62(15) 2_445 . ?
O7 Cu4 O3S 90.63(16) 2_446 . ?
O6 Cu4 O3S 103.61(16) . . ?
O2 Cu4 Cu2 87.09(10) 2_546 . ?
O13 Cu4 Cu2 82.40(9) 2_445 . ?
O7 Cu4 Cu2 84.34(10) 2_446 . ?
O6 Cu4 Cu2 81.48(10) . . ?
O3S Cu4 Cu2 173.61(12) . . ?
N3 Cu5 N2 168.59(18) . . ?
N3 Cu5 N5 84.41(17) . . ?
N2 Cu5 N5 84.27(17) . . ?
N3 Cu5 Cl2 92.90(14) . . ?
N2 Cu5 Cl2 94.02(14) . . ?
N5 Cu5 Cl2 120.3(2) . . ?
N3 Cu5 Cl1 91.00(14) . . ?
N2 Cu5 Cl1 92.38(14) . . ?
N5 Cu5 Cl1 114.32(18) . . ?
Cl2 Cu5 Cl1 125.39(17) . . ?
O20 Cu6 O17 170.2(2) 2_546 . ?
O20 Cu6 N1 89.94(18) 2_546 2_546 ?
O17 Cu6 N1 91.52(17) . 2_546 ?
O20 Cu6 N4 90.17(18) 2_546 2_545 ?
O17 Cu6 N4 90.22(17) . 2_545 ?
N1 Cu6 N4 169.17(18) 2_546 2_545 ?
O20 Cu6 O5S 86.4(3) 2_546 . ?
O17 Cu6 O5S 83.8(2) . . ?
N1 Cu6 O5S 93.8(2) 2_546 . ?
N4 Cu6 O5S 97.0(2) 2_545 . ?
C6 O1 Cu2 127.0(3) . 2_556 ?
C1S O1S Cu1 107.3(5) . . ?
C6 O2 Cu4 118.7(3) . 2_556 ?
C4S O2S Cu3 112.0(4) . . ?
C7 O3 Cu3 118.3(3) . . ?
C7S O3S Cu4 117.0(4) . . ?
C7 O4 Cu1 126.7(3) . . ?
C10S O4S Cu2 113.5(11) . . ?
C13 O5 Cu2 120.5(3) . . ?
C13 O6 Cu4 124.9(3) . . ?
C14 O7 Cu4 121.8(3) . 2_456 ?
C14 O8 Cu2 124.2(3) . 2_456 ?
C20 O9 Cu1 124.7(3) . . ?
C20 O10 Cu3 119.7(3) . . ?
C21 O11 Cu1 121.8(3) . 2_545 ?
C21 O12 Cu3 124.5(3) . 2_545 ?
C27 O13 Cu4 123.6(3) . 2_455 ?
C27 O14 Cu2 121.0(3) . 2_455 ?
C28 O15 Cu1 117.3(3) . . ?
C28 O16 Cu3 127.3(3) . . ?
C34 O17 Cu6 112.0(4) . . ?
C35 O20 Cu6 122.0(5) . 2_556 ?
C1 N1 C5 117.9(4) . . ?
C1 N1 Cu6 117.8(3) . 2_556 ?
C5 N1 Cu6 124.0(3) . 2_556 ?
C10S N4S C11S 113(3) . . ?
C10S N4S C12S 136(2) . . ?
C11S N4S C12S 110.5(15) . . ?
C1S N1S C2S 122.2(11) . . ?
C1S N1S C3S 118.5(10) . . ?
C2S N1S C3S 119.3(11) . . ?
C12 N2 C8 117.8(4) . . ?
C12 N2 Cu5 119.9(3) . . ?
C8 N2 Cu5 120.5(3) . . ?
C4S N2S C6S 119.7(7) . . ?
C4S N2S C5S 121.6(8) . . ?
C6S N2S C5S 118.6(8) . . ?
C15 N3 C19 118.6(4) . . ?
C15 N3 Cu5 120.2(3) . . ?
C19 N3 Cu5 120.2(3) . . ?
C7S N3S C8S 121.7(9) . . ?
C7S N3S C9S 126.3(8) . . ?
C8S N3S C9S 111.8(8) . . ?
C26 N4 C22 119.7(4) . . ?
C26 N4 Cu6 118.6(3) . 2 ?
C22 N4 Cu6 121.5(3) . 2 ?
C33 N5 C29 118.9(5) . . ?
C33 N5 Cu5 118.7(4) . . ?
C29 N5 Cu5 122.3(4) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1B 118.3 . . ?
C2 C1 H1B 118.3 . . ?
N4S C10S O4S 138(3) . . ?
N4S C10S H10B 110.8 . . ?
O4S C10S H10B 110.8 . . ?
N1S C1S O1S 124.3(11) . . ?
N1S C1S H1SA 117.8 . . ?
O1S C1S H1SA 117.8 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 C6 118.6(4) . . ?
C3 C2 C6 123.3(4) . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3B 120.8 . . ?
C2 C3 H3B 120.8 . . ?
N4S C11S H11A 109.5 . . ?
N4S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N4S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 C7 120.0(4) . . ?
C5 C4 C7 119.5(4) . . ?
O2S C4S N2S 125.8(7) . . ?
O2S C4S H4S 117.1 . . ?
N2S C4S H4S 117.1 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 H5B 119.2 . . ?
C4 C5 H5B 119.2 . . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O2 C6 O1 126.5(4) . . ?
O2 C6 C2 117.8(4) . . ?
O1 C6 C2 115.7(4) . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O4 C7 O3 127.5(4) . . ?
O4 C7 C4 115.7(4) . . ?
O3 C7 C4 116.8(4) . . ?
O3S C7S N3S 126.6(7) . . ?
O3S C7S H7SA 116.7 . . ?
N3S C7S H7SA 116.7 . . ?
N2 C8 C9 121.9(4) . . ?
N2 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 C13 120.0(4) . . ?
C10 C9 C13 120.0(4) . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 C14 119.7(4) . . ?
C12 C11 C14 120.6(4) . . ?
N2 C12 C11 123.1(5) . . ?
N2 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
O5 C13 O6 127.0(5) . . ?
O5 C13 C9 115.5(4) . . ?
O6 C13 C9 117.5(4) . . ?
O7 C14 O8 126.3(5) . . ?
O7 C14 C11 117.0(4) . . ?
O8 C14 C11 116.7(4) . . ?
N3 C15 C16 122.7(4) . . ?
N3 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C20 121.9(4) . . ?
C15 C16 C20 120.0(4) . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 C21 121.8(4) . . ?
C19 C18 C21 119.8(4) . . ?
N3 C19 C18 122.1(4) . . ?
N3 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
O10 C20 O9 127.7(4) . . ?
O10 C20 C16 117.0(4) . . ?
O9 C20 C16 115.3(4) . . ?
O11 C21 O12 126.7(4) . . ?
O11 C21 C18 116.8(4) . . ?
O12 C21 C18 116.5(4) . . ?
N4 C22 C23 120.6(4) . . ?
N4 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 C27 119.9(4) . . ?
C24 C23 C27 120.3(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C28 122.3(4) . . ?
C26 C25 C28 119.3(4) . . ?
N4 C26 C25 122.8(4) . . ?
N4 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
O14 C27 O13 127.7(4) . . ?
O14 C27 C23 117.0(4) . . ?
O13 C27 C23 115.4(4) . . ?
O16 C28 O15 127.4(4) . . ?
O16 C28 C25 114.7(4) . . ?
O15 C28 C25 117.8(4) . . ?
N5 C29 C30 122.0(6) . . ?
N5 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 C34 119.1(6) . . ?
C29 C30 C34 122.3(6) . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 C35 118.8(6) . . ?
C31 C32 C35 122.2(6) . . ?
N5 C33 C32 122.2(6) . . ?
N5 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
O18 C34 O17 125.4(6) . . ?
O18 C34 C30 121.2(6) . . ?
O17 C34 C30 113.4(5) . . ?
O19 C35 O20 129.0(7) . . ?
O19 C35 C32 118.5(6) . . ?
O20 C35 C32 112.5(7) . . ?
N4S C12S H12B 109.5 . . ?
N4S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N4S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.1(9) . . . . ?
Cu6 N1 C1 C2 174.8(4) 2_556 . . . ?
C11S N4S C10S O4S 7(4) . . . . ?
C12S N4S C10S O4S -177.9(18) . . . . ?
Cu2 O4S C10S N4S -169(2) . . . . ?
C2S N1S C1S O1S -179.4(10) . . . . ?
C3S N1S C1S O1S 2.8(15) . . . . ?
Cu1 O1S C1S N1S 145.0(8) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
N1 C1 C2 C6 -179.7(5) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C6 C2 C3 C4 179.0(5) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C2 C3 C4 C7 -176.0(4) . . . . ?
Cu3 O2S C4S N2S -153.9(5) . . . . ?
C6S N2S C4S O2S 2.3(11) . . . . ?
C5S N2S C4S O2S 179.4(8) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
Cu6 N1 C5 C4 -173.9(4) 2_556 . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C7 C4 C5 N1 176.1(5) . . . . ?
Cu4 O2 C6 O1 -4.5(7) 2_556 . . . ?
Cu4 O2 C6 C2 174.5(3) 2_556 . . . ?
Cu2 O1 C6 O2 -0.5(8) 2_556 . . . ?
Cu2 O1 C6 C2 -179.5(3) 2_556 . . . ?
C1 C2 C6 O2 -154.3(5) . . . . ?
C3 C2 C6 O2 25.8(8) . . . . ?
C1 C2 C6 O1 24.8(7) . . . . ?
C3 C2 C6 O1 -155.1(5) . . . . ?
Cu1 O4 C7 O3 -1.0(7) . . . . ?
Cu1 O4 C7 C4 178.7(3) . . . . ?
Cu3 O3 C7 O4 -0.1(7) . . . . ?
Cu3 O3 C7 C4 -179.8(3) . . . . ?
C3 C4 C7 O4 26.3(7) . . . . ?
C5 C4 C7 O4 -151.2(5) . . . . ?
C3 C4 C7 O3 -154.0(5) . . . . ?
C5 C4 C7 O3 28.5(7) . . . . ?
Cu4 O3S C7S N3S 165.6(7) . . . . ?
C8S N3S C7S O3S -6.7(17) . . . . ?
C9S N3S C7S O3S 178.5(11) . . . . ?
C12 N2 C8 C9 -0.2(7) . . . . ?
Cu5 N2 C8 C9 164.7(4) . . . . ?
N2 C8 C9 C10 -1.4(8) . . . . ?
N2 C8 C9 C13 -177.2(4) . . . . ?
C8 C9 C10 C11 2.8(7) . . . . ?
C13 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 -2.7(7) . . . . ?
C9 C10 C11 C14 -179.1(4) . . . . ?
C8 N2 C12 C11 0.3(8) . . . . ?
Cu5 N2 C12 C11 -164.6(4) . . . . ?
C10 C11 C12 N2 1.2(8) . . . . ?
C14 C11 C12 N2 177.6(4) . . . . ?
Cu2 O5 C13 O6 -8.5(7) . . . . ?
Cu2 O5 C13 C9 173.6(3) . . . . ?
Cu4 O6 C13 O5 6.0(7) . . . . ?
Cu4 O6 C13 C9 -176.2(3) . . . . ?
C8 C9 C13 O5 -10.0(7) . . . . ?
C10 C9 C13 O5 174.3(4) . . . . ?
C8 C9 C13 O6 171.9(4) . . . . ?
C10 C9 C13 O6 -3.8(7) . . . . ?
Cu4 O7 C14 O8 -1.1(7) 2_456 . . . ?
Cu4 O7 C14 C11 178.0(3) 2_456 . . . ?
Cu2 O8 C14 O7 0.3(7) 2_456 . . . ?
Cu2 O8 C14 C11 -178.7(3) 2_456 . . . ?
C10 C11 C14 O7 -172.9(4) . . . . ?
C12 C11 C14 O7 10.7(7) . . . . ?
C10 C11 C14 O8 6.2(7) . . . . ?
C12 C11 C14 O8 -170.2(5) . . . . ?
C19 N3 C15 C16 -1.5(7) . . . . ?
Cu5 N3 C15 C16 167.1(3) . . . . ?
N3 C15 C16 C17 -0.7(7) . . . . ?
N3 C15 C16 C20 -176.6(4) . . . . ?
C15 C16 C17 C18 3.3(6) . . . . ?
C20 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C19 -3.6(7) . . . . ?
C16 C17 C18 C21 179.3(4) . . . . ?
C15 N3 C19 C18 1.2(7) . . . . ?
Cu5 N3 C19 C18 -167.4(4) . . . . ?
C17 C18 C19 N3 1.4(7) . . . . ?
C21 C18 C19 N3 178.5(4) . . . . ?
Cu3 O10 C20 O9 1.5(6) . . . . ?
Cu3 O10 C20 C16 -176.2(3) . . . . ?
Cu1 O9 C20 O10 2.0(7) . . . . ?
Cu1 O9 C20 C16 179.6(3) . . . . ?
C17 C16 C20 O10 173.2(4) . . . . ?
C15 C16 C20 O10 -11.1(6) . . . . ?
C17 C16 C20 O9 -4.8(6) . . . . ?
C15 C16 C20 O9 171.0(4) . . . . ?
Cu1 O11 C21 O12 1.0(7) 2_545 . . . ?
Cu1 O11 C21 C18 -177.5(3) 2_545 . . . ?
Cu3 O12 C21 O11 -2.2(7) 2_545 . . . ?
Cu3 O12 C21 C18 176.3(3) 2_545 . . . ?
C17 C18 C21 O11 -174.9(4) . . . . ?
C19 C18 C21 O11 8.1(6) . . . . ?
C17 C18 C21 O12 6.5(6) . . . . ?
C19 C18 C21 O12 -170.5(4) . . . . ?
C26 N4 C22 C23 -1.0(9) . . . . ?
Cu6 N4 C22 C23 174.1(4) 2 . . . ?
N4 C22 C23 C24 1.7(8) . . . . ?
N4 C22 C23 C27 -176.0(5) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C27 C23 C24 C25 177.3(5) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C23 C24 C25 C28 177.3(5) . . . . ?
C22 N4 C26 C25 -1.1(9) . . . . ?
Cu6 N4 C26 C25 -176.3(4) 2 . . . ?
C24 C25 C26 N4 2.3(9) . . . . ?
C28 C25 C26 N4 -176.5(5) . . . . ?
Cu2 O14 C27 O13 1.9(7) 2_455 . . . ?
Cu2 O14 C27 C23 -178.6(3) 2_455 . . . ?
Cu4 O13 C27 O14 -1.1(7) 2_455 . . . ?
Cu4 O13 C27 C23 179.3(3) 2_455 . . . ?
C22 C23 C27 O14 156.5(5) . . . . ?
C24 C23 C27 O14 -21.3(7) . . . . ?
C22 C23 C27 O13 -23.9(7) . . . . ?
C24 C23 C27 O13 158.3(5) . . . . ?
Cu3 O16 C28 O15 9.0(8) . . . . ?
Cu3 O16 C28 C25 -169.7(3) . . . . ?
Cu1 O15 C28 O16 -4.0(7) . . . . ?
Cu1 O15 C28 C25 174.6(3) . . . . ?
C24 C25 C28 O16 -26.4(7) . . . . ?
C26 C25 C28 O16 152.3(5) . . . . ?
C24 C25 C28 O15 154.7(5) . . . . ?
C26 C25 C28 O15 -26.5(7) . . . . ?
C33 N5 C29 C30 1.4(7) . . . . ?
Cu5 N5 C29 C30 -179.6(4) . . . . ?
N5 C29 C30 C31 -1.9(8) . . . . ?
N5 C29 C30 C34 -179.0(5) . . . . ?
C29 C30 C31 C32 1.4(8) . . . . ?
C34 C30 C31 C32 178.6(5) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C30 C31 C32 C35 179.8(5) . . . . ?
C29 N5 C33 C32 -0.5(7) . . . . ?
Cu5 N5 C33 C32 -179.6(4) . . . . ?
C31 C32 C33 N5 0.1(8) . . . . ?
C35 C32 C33 N5 179.7(4) . . . . ?
Cu6 O17 C34 O18 1.1(8) . . . . ?
Cu6 O17 C34 C30 -178.9(3) . . . . ?
C31 C30 C34 O18 0.0(9) . . . . ?
C29 C30 C34 O18 177.1(6) . . . . ?
C31 C30 C34 O17 -180.0(5) . . . . ?
C29 C30 C34 O17 -2.9(7) . . . . ?
Cu6 O20 C35 O19 1.6(8) 2_556 . . . ?
Cu6 O20 C35 C32 -177.1(3) 2_556 . . . ?
C33 C32 C35 O19 5.1(8) . . . . ?
C31 C32 C35 O19 -175.2(5) . . . . ?
C33 C32 C35 O20 -176.0(4) . . . . ?
C31 C32 C35 O20 3.7(7) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.077




