# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_nz20240306a_0m
_database_code_depnum_ccdc_archive 'CCDC 2365903'
loop_
_audit_author_name
_audit_author_address
'Yichao Wang'
;Soochow University
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 Cu3 N6 O15, 23(H2 O)'
_chemical_formula_sum            'C27 H64 Cu3 N6 O38'
_chemical_formula_weight         1271.46
_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 0.3201 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'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.5441(12)
_cell_length_b                   26.5441(12)
_cell_length_c                   37.881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26690(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6003.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11309
_reflns_number_total             13897
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13897
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+150.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cu02-H01D \\sim Cu02-H01E
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O00A \\sim O01Z: within 3.1A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 3.1A
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O012) \\sim Ueq, Uanis(O01Z) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H01A(0.5) H01J(0.5) H01K(0.5) H01U(0.5) H01D(0.5) H01E(0.5)
 O020(0.5) H02A(0.5) H02B(0.5) O021(0.5) H02C(0.5) H02D(0.5) O022(0.5)
 H02E(0.5) H02F(0.5) O023(0.5) H02G(0.5) H02H(0.5) O7(0.25) H7A(0.25) H7B(0.25)
 O4(0.25) H4A(0.25) H4B(0.25) O5(0.375) H5A(0.375) H5B(0.375) O6(0.125)
 H6A(0.125) H6B(0.125) O2(0.25) H2A(0.25) H2B(0.25) O1(0.25) H1A(0.25)
 H1B(0.25) O3(0.125) H3A(0.125) H3B(0.125) O8(0.125) H8A(0.125) H8B(0.125)
 O9(0.25) H9A(0.25) H9B(0.25) O10(0.25) H10A(0.25) H10B(0.25) O12(0.125)
 H12A(0.125) H12B(0.125) O11(0.25) H11A(0.25) H11B(0.25) O13(0.125) H13A(0.125)
 H13B(0.125) O14(0.125) H14A(0.125) H14B(0.125) O15(0.5) H15A(0.5) H15B(0.5)
 O16(0.25) H16A(0.25) H16B(0.25) O17(0.125) H17A(0.125) H17B(0.125) O18(0.25)
 H18A(0.25) H18B(0.25)
4.a Riding coordinates:
 O00H(H00C,H00D), O00J(H00E,H00F), O00K(H00G,H00K), N00L(H00L), O00M(H00H,
 H00I), O00N(H00J,H00M), N00O(H00O), O00P(H00N,H00P), O00R(H00Q,H00R),
 O00V(H00T,H00U), O00W(H00V,H00W), O00X(H00X,H00Y), O00Y(H00Z,H), O00Z(H00,HA),
 O012(H01A,H01B), O013(H01F,H01G), O018(H01J,H01K), O019(H01L,H01O), O01F(H01Q,
 H01R), O01G(H01S,H01T), O01O(H01U,H01V), O01V(H01W,H01X), O01Z(H01D,H01E),
 O020(H02A,H02B), O021(H02C,H02D), O022(H02E,H02F), O023(H02G,H02H), O7(H7A,
 H7B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B), O2(H2A,H2B), O1(H1A,H1B), O3(H3A,
 H3B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O12(H12A,H12B), O11(H11A,H11B),
  O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,
 H17B), O18(H18A,H18B)
4.b Rotating group:
 O009(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 N00S(H00S), C010(H010), C016(H016), C017(H017), C01A(H01C), C01H(H01H),
 C01I(H01I), C01M(H01M), C01N(H01N), C01P(H01P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu01 Cu 0.94853(2) 0.29442(2) 0.500000 0.01439(15) Uani 1 2 d S T P . .
Cu02 Cu 0.93111(2) 0.39167(2) 0.500000 0.01476(15) Uani 1 2 d DS T P . .
Cu03 Cu 0.76729(2) 0.15776(2) 0.30172(2) 0.01970(13) Uani 1 1 d . . . . .
Cu04 Cu 0.82425(2) 0.11853(2) 0.35121(2) 0.02077(13) Uani 1 1 d . . . . .
O005 O 0.85695(11) 0.71052(11) 0.33335(7) 0.0272(6) Uani 1 1 d . . . . .
O006 O 0.73664(11) 0.41083(11) 0.21760(8) 0.0266(6) Uani 1 1 d . . . . .
O007 O 0.90353(12) 0.75951(11) 0.36906(8) 0.0300(7) Uani 1 1 d . . . . .
O008 O 1.01574(12) 0.60496(11) 0.46405(8) 0.0320(7) Uani 1 1 d . . . . .
O009 O 0.86741(13) 0.07515(12) 0.38837(9) 0.0377(8) Uani 1 1 d . . . . .
H00A H 0.882527 0.095482 0.403106 0.056 Uiso 1 1 d R U . . .
H00B H 0.891989 0.059769 0.377454 0.056 Uiso 1 1 d R U . . .
O00A O 0.88290(12) 0.37458(11) 0.46288(8) 0.0304(7) Uani 1 1 d . U . . .
O00B O 0.64880(12) 0.61913(11) 0.17370(8) 0.0302(7) Uani 1 1 d . . . . .
O00C O 0.81542(13) 0.18295(11) 0.37591(8) 0.0320(7) Uani 1 1 d . . . . .
O00D O 0.67415(12) 0.43730(11) 0.18223(7) 0.0285(7) Uani 1 1 d . . . . .
O00E O 0.78049(12) 0.21968(11) 0.32850(8) 0.0310(7) Uani 1 1 d . . . . .
O00F O 1.00163(13) 0.68756(12) 0.46392(8) 0.0363(8) Uani 1 1 d . . . . .
O00G O 0.66538(12) 0.66705(11) 0.22110(7) 0.0287(7) Uani 1 1 d . . . . .
O00H O 0.73444(13) 0.19708(13) 0.25617(9) 0.0398(8) Uani 1 1 d . . . . .
H00C H 0.706312 0.197168 0.249328 0.060 Uiso 1 1 d R U . . .
H00D H 0.751002 0.188838 0.237228 0.060 Uiso 1 1 d R U . . .
O00I O 0.89671(13) 0.29200(11) 0.46378(9) 0.0361(8) Uani 1 1 d . . . . .
O00J O 0.95755(14) 0.46954(14) 0.41379(10) 0.0476(9) Uani 1 1 d . . . . .
H00E H 0.941140 0.446908 0.402560 0.071 Uiso 1 1 d R U . . .
H00F H 0.976000 0.448938 0.422440 0.071 Uiso 1 1 d R U . . .
O00K O 0.93142(18) 0.11032(16) 0.43934(11) 0.0593(11) Uani 1 1 d . . . . .
H00G H 0.914669 0.115298 0.458775 0.089 Uiso 1 1 d R U . A 1
H00K H 0.941399 0.079478 0.441655 0.089 Uiso 1 1 d R U . . .
N00L N 0.75755(16) 0.55877(15) 0.30351(10) 0.0372(10) Uani 1 1 d . . . . .
H00L H 0.759308 0.590993 0.308848 0.045 Uiso 1 1 d R U . . .
O00M O 0.83482(16) 0.45798(17) 0.20937(12) 0.0594(11) Uani 1 1 d . . . . .
H00H H 0.848561 0.471468 0.228188 0.089 Uiso 1 1 d R U . . .
H00I H 0.807481 0.446988 0.209328 0.089 Uiso 1 1 d R U . . .
O00N O 0.56451(16) 0.46603(17) 0.15854(12) 0.0609(11) Uani 1 1 d . . . . .
H00J H 0.533695 0.449877 0.156317 0.091 Uiso 1 1 d R U . . .
H00M H 0.576485 0.457097 0.178767 0.091 Uiso 1 1 d R U . . .
N00O N 0.78103(17) 0.40208(15) 0.35040(11) 0.0400(10) Uani 1 1 d . . . . .
H00O H 0.756708 0.389824 0.331515 0.048 Uiso 1 1 d R U . . .
O00P O 0.94065(17) 0.31678(18) 0.32370(13) 0.0655(12) Uani 1 1 d . . . . .
H00N H 0.971428 0.320651 0.315295 0.098 Uiso 1 1 d R U . . .
H00P H 0.942278 0.293681 0.335595 0.098 Uiso 1 1 d R U . . .
N00Q N 0.76709(16) 0.47885(15) 0.32729(10) 0.0359(9) Uani 1 1 d . . . . .
O00R O 0.92878(16) 0.41365(17) 0.35561(11) 0.0579(11) Uani 1 1 d . . . . .
H00Q H 0.936881 0.378388 0.349995 0.087 Uiso 1 1 d R U . . .
H00R H 0.892311 0.424078 0.360315 0.087 Uiso 1 1 d R U . . .
N00S N 0.87559(16) 0.53575(15) 0.39035(11) 0.0390(10) Uani 1 1 d . . . . .
H00S H 0.889434 0.512906 0.404114 0.047 Uiso 1 1 calc R U . . .
N00T N 0.81566(16) 0.54936(14) 0.34689(10) 0.0357(9) Uani 1 1 d . . . . .
N00U N 0.83231(16) 0.46747(15) 0.37015(10) 0.0374(10) Uani 1 1 d . . . . .
O00V O 0.93749(16) 0.23040(18) 0.36876(11) 0.0605(11) Uani 1 1 d . . . . .
H00T H 0.960234 0.212342 0.379367 0.091 Uiso 1 1 d R U . . .
H00U H 0.919984 0.215922 0.355227 0.091 Uiso 1 1 d R U . . .
O00W O 0.74502(19) 0.66607(16) 0.32612(12) 0.0649(12) Uani 1 1 d . . . . .
H00V H 0.776744 0.673404 0.323731 0.097 Uiso 1 1 d R U . . .
H00W H 0.740714 0.657164 0.346331 0.097 Uiso 1 1 d R U . . .
O00X O 0.87893(18) 0.59677(18) 0.28873(11) 0.0647(12) Uani 1 1 d . . . . .
H00X H 0.905401 0.614833 0.292636 0.097 Uiso 1 1 d R U . . .
H00Y H 0.861390 0.587583 0.310766 0.097 Uiso 1 1 d R U . . .
O00Y O 0.99486(17) 0.1868(2) 0.41906(12) 0.0680(13) Uani 1 1 d . . . . .
H00Z H 1.016147 0.172682 0.407744 0.102 Uiso 1 1 d R U . . .
H H 0.971047 0.167102 0.426784 0.102 Uiso 1 1 d R U . . .
O00Z O 0.70509(16) 0.35140(19) 0.29959(10) 0.0597(11) Uani 1 1 d . . . . .
H00 H 0.686351 0.329586 0.310635 0.090 Uiso 1 1 d R U . . .
HA H 0.683811 0.373046 0.290905 0.090 Uiso 1 1 d R U . . .
C010 C 0.68045(16) 0.53335(16) 0.20873(11) 0.0268(9) Uani 1 1 d . . . . .
H010 H 0.662208 0.528389 0.187433 0.032 Uiso 1 1 calc R U . . .
C011 C 0.68363(16) 0.58083(16) 0.22386(11) 0.0265(9) Uani 1 1 d . . . . .
O012 O 0.9700(2) 0.21749(19) 0.500000 0.0712(19) Uani 1 2 d S TU P . .
H01A H 0.999928 0.214546 0.509130 0.107 Uiso 0.5 1 d R U P . .
H01B H 0.954288 0.185736 0.500000 0.107 Uiso 1 2 d R U P . .
O013 O 0.96660(19) 0.46010(19) 0.29724(12) 0.0668(12) Uani 1 1 d . . . . .
H01F H 0.942270 0.479357 0.289868 0.100 Uiso 1 1 d R U . . .
H01G H 0.951270 0.443847 0.315018 0.100 Uiso 1 1 d R U . . .
C014 C 0.87699(15) 0.33074(15) 0.45126(10) 0.0216(8) Uani 1 1 d . . . . .
C015 C 0.90102(16) 0.67284(17) 0.38108(11) 0.0274(9) Uani 1 1 d . . . . .
C016 C 0.70819(17) 0.58776(17) 0.25594(12) 0.0314(10) Uani 1 1 d . . . . .
H016 H 0.709277 0.620235 0.266447 0.038 Uiso 1 1 calc R U . . .
C017 C 0.93839(16) 0.67904(17) 0.40641(11) 0.0273(9) Uani 1 1 d . . . . .
H017 H 0.953257 0.711133 0.410241 0.033 Uiso 1 1 calc R U . . .
O018 O 0.8220(3) 0.2150(3) 0.500000 0.094(3) Uani 1 2 d S T P . .
H01J H 0.801838 0.205888 0.516950 0.140 Uiso 0.5 1 d R U P . .
H01K H 0.804788 0.209888 0.480800 0.140 Uiso 0.5 1 d R U P . .
O019 O 0.89420(19) 0.5057(2) 0.25718(13) 0.0740(14) Uani 1 1 d . . . . .
H01L H 0.880539 0.534314 0.263005 0.111 Uiso 1 1 d R U . . .
H01O H 0.924179 0.513594 0.239995 0.111 Uiso 1 1 d R U . . .
C01A C 0.83607(16) 0.27651(16) 0.40572(10) 0.0245(8) Uani 1 1 d . . . . .
H01C H 0.848167 0.247640 0.417877 0.029 Uiso 1 1 calc R U . . .
C01B C 0.88584(15) 0.71767(17) 0.35965(10) 0.0248(8) Uani 1 1 d . . . . .
C01C C 0.80915(17) 0.27138(16) 0.37440(11) 0.0269(9) Uani 1 1 d . . . . .
C01D C 0.84501(16) 0.32464(16) 0.41896(10) 0.0245(8) Uani 1 1 d . . . . .
C01E C 0.70433(16) 0.49322(16) 0.22520(11) 0.0259(9) Uani 1 1 d . . . . .
O01F O 0.35979(18) 0.8238(2) 0.23260(14) 0.0794(16) Uani 1 1 d . . . . .
H01Q H 0.382309 0.823725 0.213838 0.119 Uiso 1 1 d R U . . .
H01R H 0.376549 0.832945 0.251838 0.119 Uiso 1 1 d R U . . .
O01G O 0.5638(2) 0.4574(2) 0.23305(13) 0.0798(15) Uani 1 1 d . . . . .
H01S H 0.576900 0.452027 0.250435 0.120 Uiso 1 1 d R U . . .
H01T H 0.562780 0.484727 0.233475 0.120 Uiso 1 1 d R U . . .
C01H C 0.72971(17) 0.49970(16) 0.25722(11) 0.0292(9) Uani 1 1 d . . . . .
H01H H 0.745816 0.471942 0.268320 0.035 Uiso 1 1 calc R U . . .
C01I C 0.79173(18) 0.31387(17) 0.35693(11) 0.0304(10) Uani 1 1 d . . . . .
H01I H 0.773293 0.310123 0.335601 0.037 Uiso 1 1 calc R U . . .
C01J C 0.73111(17) 0.54715(17) 0.27260(11) 0.0312(10) Uani 1 1 d . . . . .
C01K C 0.95359(16) 0.63772(17) 0.42593(11) 0.0267(9) Uani 1 1 d . . . . .
C01L C 0.80081(18) 0.36165(17) 0.37012(12) 0.0317(10) Uani 1 1 d . . . . .
C01M C 0.93172(17) 0.59090(18) 0.42006(12) 0.0313(10) Uani 1 1 d . . . . .
H01M H 0.942425 0.562782 0.433643 0.038 Uiso 1 1 calc R U . . .
C01N C 0.87842(17) 0.62678(17) 0.37558(11) 0.0312(10) Uani 1 1 d . . . . .
H01N H 0.851946 0.623735 0.358839 0.037 Uiso 1 1 calc R U . . .
O01O O 0.8766(3) 0.1242(3) 0.500000 0.094(2) Uani 1 2 d S T P B 2
H01U H 0.904199 0.136180 0.491000 0.141 Uiso 0.5 1 d R U P B 2
H01V H 0.854989 0.148760 0.500000 0.141 Uiso 1 2 d R U P B 2
C01P C 0.82701(17) 0.36702(17) 0.40191(11) 0.0295(9) Uani 1 1 d . . . . .
H01P H 0.832405 0.399517 0.411706 0.035 Uiso 1 1 calc R U . . .
C01Q C 0.83956(19) 0.51812(17) 0.36844(12) 0.0335(10) Uani 1 1 d . . . . .
C01R C 0.70495(16) 0.44329(16) 0.20716(11) 0.0255(9) Uani 1 1 d . . . . .
C01S C 0.80073(16) 0.22118(15) 0.35849(11) 0.0250(8) Uani 1 1 d . . . . .
C01T C 0.99339(15) 0.64381(17) 0.45338(10) 0.0251(9) Uani 1 1 d . . . . .
C01U C 0.78073(19) 0.52715(17) 0.32640(12) 0.0334(10) Uani 1 1 d . . . . .
O01V O 0.7667(3) 0.1758(3) 0.44402(15) 0.109(2) Uani 1 1 d . . . . .
H01W H 0.785039 0.164395 0.426749 0.163 Uiso 1 1 d R U . . .
H01X H 0.758360 0.155155 0.463859 0.163 Uiso 1 1 d R U . . .
C01W C 0.79452(19) 0.45077(18) 0.34995(12) 0.0345(10) Uani 1 1 d . . . . .
C01X C 0.89434(18) 0.58445(18) 0.39460(12) 0.0332(10) Uani 1 1 d . . . . .
C01Y C 0.66424(16) 0.62585(16) 0.20498(11) 0.0255(9) Uani 1 1 d . . . . .
O01Z O 0.9169(3) 0.4701(2) 0.500000 0.086(2) Uani 1 2 d S TU P . .
H01D H 0.894264 0.491211 0.492390 0.128 Uiso 0.5 1 d DR U P . .
H01E H 0.939074 0.488931 0.510590 0.128 Uiso 0.5 1 d DR U P . .
O020 O 0.6179(3) 0.4120(3) 0.28820(19) 0.053(2) Uani 0.5 1 d . . P . .
H02A H 0.619549 0.438372 0.301801 0.080 Uiso 0.5 1 d R U P . .
H02B H 0.591089 0.396072 0.295311 0.080 Uiso 0.5 1 d R U P . .
O021 O 0.6603(3) 0.4673(4) 0.3372(2) 0.058(2) Uani 0.5 1 d . . P C 1
H02C H 0.639741 0.493610 0.331207 0.086 Uiso 0.5 1 d R U P C 1
H02D H 0.690721 0.474990 0.330517 0.086 Uiso 0.5 1 d R U P C 1
O022 O 0.7961(4) 0.0634(4) 0.4718(2) 0.077(3) Uani 0.5 1 d . . P D 2
H02E H 0.813864 0.079155 0.485299 0.115 Uiso 0.5 1 d R U P D 2
H02F H 0.818174 0.045775 0.458169 0.115 Uiso 0.5 1 d R U P D 2
O023 O 0.9001(4) 0.7210(4) 0.4852(2) 0.075(3) Uani 0.5 1 d . . P E -1
H02G H 0.882741 0.741427 0.471964 0.113 Uiso 0.5 1 d R U P E -1
H02H H 0.925851 0.712637 0.472244 0.113 Uiso 0.5 1 d R U P E -1
O7 O 0.8430(7) 0.6364(5) 0.500000 0.092(5) Uani 0.5 2 d S T P . .
H7A H 0.873784 0.647484 0.500000 0.138 Uiso 0.5 2 d R U P . .
H7B H 0.845954 0.603774 0.500000 0.138 Uiso 0.5 2 d R U P . .
O4 O 0.6843(6) 0.2319(7) 0.4489(4) 0.052(4) Uani 0.25 1 d . U P . .
H4A H 0.710199 0.215875 0.440367 0.078 Uiso 0.25 1 d R U P . .
H4B H 0.667319 0.208485 0.464958 0.078 Uiso 0.25 1 d R U P . .
O5 O 0.7257(6) 0.6328(6) 0.3945(3) 0.085(4) Uani 0.375 1 d . U P . .
H5A H 0.741295 0.652008 0.409536 0.127 Uiso 0.375 1 d R U P . .
H5B H 0.717985 0.603278 0.397376 0.127 Uiso 0.375 1 d R U P . .
O6 O 0.7079(9) 0.5604(11) 0.500000 0.065(7) Uani 0.25 2 d S T P . .
H6A H 0.688895 0.550507 0.516920 0.097 Uiso 0.125 1 d R U P . .
H6B H 0.699675 0.545337 0.480480 0.097 Uiso 0.125 1 d R U P . .
O2 O 0.8123(7) 0.4822(7) 0.4598(5) 0.067(5) Uani 0.25 1 d . U P F 1
H2A H 0.841985 0.495338 0.456494 0.100 Uiso 0.25 1 d R U P F 1
H2B H 0.802915 0.460188 0.473624 0.100 Uiso 0.25 1 d R U P F 1
O1 O 0.6125(7) 0.5569(8) 0.3427(5) 0.068(5) Uani 0.25 1 d . U P G 1
H1A H 0.579933 0.546875 0.352552 0.102 Uiso 0.25 1 d R U P G 1
H1B H 0.630444 0.574905 0.357142 0.102 Uiso 0.25 1 d R U P G 1
O3 O 0.7786(9) 0.4026(11) 0.500000 0.069(7) Uani 0.25 2 d S TU P H 1
H3A H 0.754180 0.377478 0.500000 0.103 Uiso 0.25 2 d R U P H 1
H3B H 0.793020 0.397388 0.483470 0.103 Uiso 0.125 1 d R U P H 1
O8 O 0.8931(14) 0.1598(13) 0.500000 0.097(10) Uani 0.25 2 d S TU P I 1
H8A H 0.862105 0.176934 0.504250 0.146 Uiso 0.125 1 d R U P I 1
H8B H 0.890475 0.165114 0.477410 0.146 Uiso 0.125 1 d R U P I 1
O9 O 0.8477(9) 0.5340(7) 0.4750(6) 0.091(7) Uani 0.25 1 d . . P J 2
H9A H 0.823380 0.532640 0.490281 0.136 Uiso 0.25 1 d R U P J 2
H9B H 0.874071 0.542540 0.487221 0.136 Uiso 0.25 1 d R U P J 2
O10 O 0.7266(13) 0.4431(10) 0.4287(11) 0.163(17) Uani 0.25 1 d . . P . .
H10A H 0.719142 0.422437 0.413362 0.244 Uiso 0.25 1 d R U P . .
H10B H 0.752242 0.454737 0.435172 0.244 Uiso 0.25 1 d R U P . .
O12 O 0.6981(15) 0.3090(13) 0.500000 0.100(10) Uani 0.25 2 d S TU P . .
H12A H 0.685275 0.282279 0.511930 0.150 Uiso 0.125 1 d R U P . .
H12B H 0.694325 0.299819 0.477250 0.150 Uiso 0.125 1 d R U P . .
O11 O 0.6597(10) 0.4010(11) 0.3971(7) 0.113(9) Uani 0.25 1 d . U P . .
H11A H 0.633806 0.381194 0.399508 0.169 Uiso 0.25 1 d R U P . .
H11B H 0.654856 0.417774 0.380348 0.169 Uiso 0.25 1 d R U P . .
O13 O 0.7511(13) 0.5369(13) 0.4303(9) 0.056(8) Uani 0.125 1 d . U P K 2
H13A H 0.775952 0.539780 0.444836 0.085 Uiso 0.125 1 d R U P K 2
H13B H 0.765122 0.546660 0.408016 0.085 Uiso 0.125 1 d R U P K 2
O14 O 0.6946(15) 0.5414(16) 0.3899(11) 0.074(11) Uani 0.125 1 d . U P L 1
H14A H 0.680022 0.521730 0.373917 0.111 Uiso 0.125 1 d R U P L 1
H14B H 0.704582 0.511740 0.401507 0.111 Uiso 0.125 1 d R U P L 1
O15 O 0.5131(3) 0.5495(3) 0.9632(2) 0.054(2) Uani 0.5 1 d . . P M -1
H15A H 0.504003 0.564427 0.983669 0.082 Uiso 0.5 1 d R U P M -1
H15B H 0.504643 0.525517 0.948689 0.082 Uiso 0.5 1 d R U P M -1
O16 O 0.6337(9) 0.5254(8) 0.3240(5) 0.083(7) Uani 0.25 1 d . . P N 2
H16A H 0.608411 0.522183 0.338429 0.125 Uiso 0.25 1 d R U P N 2
H16B H 0.655661 0.543143 0.335609 0.125 Uiso 0.25 1 d R U P N 2
O17 O 0.9259(11) 0.5572(13) 0.500000 0.102(12) Uani 0.25 2 d S T P O 2
H17A H 0.953501 0.561492 0.514630 0.153 Uiso 0.125 1 d R U P O 2
H17B H 0.948311 0.571272 0.483990 0.153 Uiso 0.125 1 d R U P O 2
O18 O 0.7885(9) 0.5842(9) 0.4533(8) 0.106(9) Uani 0.25 1 d . . P P 1
H18A H 0.793887 0.556484 0.445153 0.159 Uiso 0.25 1 d R U P P 1
H18B H 0.796597 0.601464 0.469173 0.159 Uiso 0.25 1 d R U P P 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cu02 2.6225(9) . ?
Cu01 O00F 1.961(3) 9_766 ?
Cu01 O00F 1.961(3) 2_765 ?
Cu01 O00I 1.944(3) . ?
Cu01 O00I 1.944(3) 10_556 ?
Cu01 O012 2.120(5) . ?
Cu02 O008 1.963(3) 9_766 ?
Cu02 O008 1.963(3) 2_765 ?
Cu02 O00A 1.955(3) 10_556 ?
Cu02 O00A 1.955(3) . ?
Cu02 O01Z 2.116(6) . ?
Cu03 Cu04 2.6238(6) . ?
Cu03 O005 1.964(3) 4_565 ?
Cu03 O006 1.965(3) 13_655 ?
Cu03 O00E 1.963(3) . ?
Cu03 O00G 1.956(3) 16_645 ?
Cu03 O00H 2.197(3) . ?
Cu04 O007 1.937(3) 4_565 ?
Cu04 O009 2.149(3) . ?
Cu04 O00B 1.948(3) 16_645 ?
Cu04 O00C 1.963(3) . ?
Cu04 O00D 1.950(3) 13_655 ?
O005 C01B 1.271(5) . ?
O006 C01R 1.268(5) . ?
O007 C01B 1.257(5) . ?
O008 C01T 1.257(5) . ?
O009 H00A 0.8739 . ?
O009 H00B 0.8737 . ?
O00A C014 1.254(5) . ?
O00B C01Y 1.266(5) . ?
O00C C01S 1.272(5) . ?
O00D C01R 1.259(5) . ?
O00E C01S 1.257(5) . ?
O00F C01T 1.247(5) . ?
O00G C01Y 1.253(5) . ?
O00H H00C 0.7904 . ?
O00H H00D 0.8694 . ?
O00I C014 1.248(5) . ?
O00J H00E 0.8553 . ?
O00J H00F 0.8039 . ?
O00K H00G 0.8703 . ?
O00K H00K 0.8649 . ?
N00L H00L 0.8801 . ?
N00L C01J 1.399(5) . ?
N00L C01U 1.355(6) . ?
O00M H00H 0.8772 . ?
O00M H00I 0.7822 . ?
O00N H00J 0.9274 . ?
O00N H00M 0.8628 . ?
N00O H00O 1.0169 . ?
N00O C01L 1.409(6) . ?
N00O C01W 1.341(6) . ?
O00P H00N 0.8829 . ?
O00P H00P 0.7620 . ?
N00Q C01U 1.333(6) . ?
N00Q C01W 1.350(6) . ?
O00R H00Q 0.9836 . ?
O00R H00R 1.0225 . ?
N00S H00S 0.8800 . ?
N00S C01Q 1.350(6) . ?
N00S C01X 1.395(6) . ?
N00T C01Q 1.326(6) . ?
N00T C01U 1.345(6) . ?
N00U C01Q 1.360(6) . ?
N00U C01W 1.337(6) . ?
O00V H00T 0.8693 . ?
O00V H00U 0.7915 . ?
O00W H00V 0.8689 . ?
O00W H00W 0.8094 . ?
O00X H00X 0.8634 . ?
O00X H00Y 0.9866 . ?
O00Y H00Z 0.8022 . ?
O00Y H 0.8707 . ?
O00Z H00 0.8705 . ?
O00Z HA 0.8703 . ?
C010 H010 0.9500 . ?
C010 C011 1.387(6) . ?
C010 C01E 1.388(6) . ?
C011 C016 1.391(6) . ?
C011 C01Y 1.485(6) . ?
O012 H01A 0.8693 . ?
O012 H01A 0.8693 10_556 ?
O012 H01B 0.9407 . ?
O013 H01F 0.8697 . ?
O013 H01G 0.8974 . ?
C014 C01D 1.498(5) . ?
C015 C017 1.390(6) . ?
C015 C01B 1.496(6) . ?
C015 C01N 1.378(6) . ?
C016 H016 0.9500 . ?
C016 C01J 1.390(6) . ?
C017 H017 0.9500 . ?
C017 C01K 1.383(6) . ?
O018 H01J 0.8707 . ?
O018 H01J 0.8707 10_556 ?
O018 H01K 0.8702 10_556 ?
O018 H01K 0.8700 . ?
O018 H8A 1.4756 . ?
O018 H8A 1.48(4) 10_556 ?
O019 H01L 0.8702 . ?
O019 H01O 1.0494 . ?
C01A H01C 0.9500 . ?
C01A C01C 1.392(6) . ?
C01A C01D 1.393(6) . ?
C01C C01I 1.387(6) . ?
C01C C01S 1.480(6) . ?
C01D C01P 1.382(6) . ?
C01E C01H 1.398(6) . ?
C01E C01R 1.491(6) . ?
O01F H01Q 0.9286 . ?
O01F H01R 0.8874 . ?
O01G H01S 0.7576 . ?
O01G H01T 0.7254 . ?
C01H H01H 0.9500 . ?
C01H C01J 1.388(6) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.384(6) . ?
C01K C01M 1.390(6) . ?
C01K C01T 1.491(5) . ?
C01L C01P 1.398(6) . ?
C01M H01M 0.9500 . ?
C01M C01X 1.394(6) . ?
C01N H01N 0.9500 . ?
C01N C01X 1.400(6) . ?
O01O H01U 0.8693 10_556 ?
O01O H01U 0.8693 . ?
O01O H01V 0.8684 . ?
O01O H8A 1.46(4) 10_556 ?
O01O H8B 1.43(2) 10_556 ?
C01P H01P 0.9500 . ?
O01V H01W 0.8691 . ?
O01V H01X 0.9565 . ?
O01Z H01D 0.8702 . ?
O01Z H01D 0.8702 10_556 ?
O01Z H01E 0.8700 . ?
O01Z H01E 0.8700 10_556 ?
O020 H02A 0.8703 . ?
O020 H02B 0.8699 . ?
O021 H02C 0.9154 . ?
O021 H02D 0.8710 . ?
O022 H02E 0.8105 . ?
O022 H02F 0.9101 . ?
O023 H02G 0.8699 . ?
O023 H02H 0.8702 . ?
O7 H7A 0.8693 . ?
O7 H7B 0.8706 . ?
O4 H4A 0.8699 . ?
O4 H4B 0.9786 . ?
O5 H5A 0.8694 . ?
O5 H5B 0.8156 . ?
O6 H6A 0.8572 . ?
O6 H6A 0.8572 10_556 ?
O6 H6B 0.8685 . ?
O6 H6B 0.8683 10_556 ?
O2 H2A 0.8703 . ?
O2 H2B 0.8248 . ?
O1 H1A 0.9793 . ?
O1 H1B 0.8700 . ?
O3 H3A 0.9301 . ?
O3 H3B 0.7460 10_556 ?
O3 H3B 0.7459 . ?
O8 H8A 0.9532 10_556 ?
O8 H8A 0.9532 . ?
O8 H8B 0.8700 . ?
O8 H8B 0.8700 10_556 ?
O9 H9A 0.8692 . ?
O9 H9B 0.8699 . ?
O10 H10A 0.8223 . ?
O10 H10B 0.7870 . ?
O12 H12A 0.9068 . ?
O12 H12A 0.9069 10_556 ?
O12 H12B 0.9010 10_556 ?
O12 H12B 0.9010 . ?
O11 H11A 0.8692 . ?
O11 H11B 0.7868 . ?
O13 H13A 0.8625 . ?
O13 H13B 0.9573 . ?
O14 H14A 0.8888 . ?
O14 H14B 0.9401 . ?
O15 H15A 0.9037 . ?
O15 H15B 0.8703 . ?
O16 H16A 0.8704 . ?
O16 H16B 0.8703 . ?
O17 H17A 0.9263 . ?
O17 H17B 0.9285 . ?
O18 H18A 0.8094 . ?
O18 H18B 0.7875 . ?

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
O00F Cu01 Cu02 83.04(10) 2_765 . ?
O00F Cu01 Cu02 83.04(10) 9_766 . ?
O00F Cu01 O00F 88.3(2) 9_766 2_765 ?
O00F Cu01 O012 93.06(15) 2_765 . ?
O00F Cu01 O012 93.06(15) 9_766 . ?
O00I Cu01 Cu02 84.71(9) . . ?
O00I Cu01 Cu02 84.71(9) 10_556 . ?
O00I Cu01 O00F 167.74(14) 10_556 2_765 ?
O00I Cu01 O00F 89.62(16) . 2_765 ?
O00I Cu01 O00F 89.62(16) 10_556 9_766 ?
O00I Cu01 O00F 167.74(14) . 9_766 ?
O00I Cu01 O00I 89.8(2) 10_556 . ?
O00I Cu01 O012 99.12(15) 10_556 . ?
O00I Cu01 O012 99.13(15) . . ?
O012 Cu01 Cu02 174.54(17) . . ?
O008 Cu02 Cu01 85.31(9) 9_766 . ?
O008 Cu02 Cu01 85.31(9) 2_765 . ?
O008 Cu02 O008 87.9(2) 9_766 2_765 ?
O008 Cu02 O01Z 94.78(18) 2_765 . ?
O008 Cu02 O01Z 94.78(18) 9_766 . ?
O00A Cu02 Cu01 83.51(9) 10_556 . ?
O00A Cu02 Cu01 83.51(9) . . ?
O00A Cu02 O008 88.98(14) 10_556 9_766 ?
O00A Cu02 O008 168.59(13) 10_556 2_765 ?
O00A Cu02 O008 88.98(14) . 2_765 ?
O00A Cu02 O008 168.59(13) . 9_766 ?
O00A Cu02 O00A 92.0(2) 10_556 . ?
O00A Cu02 O01Z 96.41(18) 10_556 . ?
O00A Cu02 O01Z 96.41(18) . . ?
O01Z Cu02 Cu01 179.9(2) . . ?
O005 Cu03 Cu04 85.84(9) 4_565 . ?
O005 Cu03 O006 90.13(13) 4_565 13_655 ?
O005 Cu03 O00H 105.60(13) 4_565 . ?
O006 Cu03 Cu04 85.94(8) 13_655 . ?
O006 Cu03 O00H 97.27(12) 13_655 . ?
O00E Cu03 Cu04 81.96(9) . . ?
O00E Cu03 O005 89.32(13) . 4_565 ?
O00E Cu03 O006 167.89(12) . 13_655 ?
O00E Cu03 O00H 94.53(13) . . ?
O00G Cu03 Cu04 80.99(8) 16_645 . ?
O00G Cu03 O005 166.82(12) 16_645 4_565 ?
O00G Cu03 O006 88.78(13) 16_645 13_655 ?
O00G Cu03 O00E 89.01(14) 16_645 . ?
O00G Cu03 O00H 87.56(13) 16_645 . ?
O00H Cu03 Cu04 168.05(10) . . ?
O007 Cu04 Cu03 81.84(9) 4_565 . ?
O007 Cu04 O009 94.72(13) 4_565 . ?
O007 Cu04 O00B 167.98(12) 4_565 16_645 ?
O007 Cu04 O00C 89.49(14) 4_565 . ?
O007 Cu04 O00D 90.92(14) 4_565 13_655 ?
O009 Cu04 Cu03 170.99(9) . . ?
O00B Cu04 Cu03 86.26(9) 16_645 . ?
O00B Cu04 O009 97.29(13) 16_645 . ?
O00B Cu04 O00C 87.92(14) 16_645 . ?
O00B Cu04 O00D 88.98(14) 16_645 13_655 ?
O00C Cu04 Cu03 85.76(9) . . ?
O00C Cu04 O009 102.60(13) . . ?
O00D Cu04 Cu03 81.38(9) 13_655 . ?
O00D Cu04 O009 90.38(12) 13_655 . ?
O00D Cu04 O00C 166.94(12) 13_655 . ?
C01B O005 Cu03 118.9(3) . 3_655 ?
C01R O006 Cu03 118.6(3) . 13_655 ?
C01B O007 Cu04 124.9(3) . 3_655 ?
C01T O008 Cu02 121.7(3) . 9_766 ?
Cu04 O009 H00A 109.4 . . ?
Cu04 O009 H00B 109.8 . . ?
H00A O009 H00B 104.4 . . ?
C014 O00A Cu02 123.4(3) . . ?
C01Y O00B Cu04 118.6(3) . 15_565 ?
C01S O00C Cu04 119.0(3) . . ?
C01R O00D Cu04 124.7(3) . 13_655 ?
C01S O00E Cu03 124.7(3) . . ?
C01T O00F Cu01 124.6(3) . 9_766 ?
C01Y O00G Cu03 124.1(3) . 15_565 ?
Cu03 O00H H00C 129.3 . . ?
Cu03 O00H H00D 109.1 . . ?
H00C O00H H00D 102.0 . . ?
C014 O00I Cu01 122.5(3) . . ?
H00E O00J H00F 92.0 . . ?
H00G O00K H00K 102.4 . . ?
C01J N00L H00L 115.7 . . ?
C01U N00L H00L 115.5 . . ?
C01U N00L C01J 128.8(4) . . ?
H00H O00M H00I 122.7 . . ?
H00J O00N H00M 106.2 . . ?
C01L N00O H00O 111.4 . . ?
C01W N00O H00O 118.0 . . ?
C01W N00O C01L 129.9(4) . . ?
H00N O00P H00P 104.7 . . ?
C01U N00Q C01W 113.6(4) . . ?
H00Q O00R H00R 120.2 . . ?
C01Q N00S H00S 114.9 . . ?
C01Q N00S C01X 130.2(4) . . ?
C01X N00S H00S 114.9 . . ?
C01Q N00T C01U 114.3(4) . . ?
C01W N00U C01Q 114.0(4) . . ?
H00T O00V H00U 116.1 . . ?
H00V O00W H00W 107.5 . . ?
H00X O00X H00Y 112.1 . . ?
H00Z O00Y H 114.2 . . ?
H00 O00Z HA 104.5 . . ?
C011 C010 H010 120.5 . . ?
C011 C010 C01E 118.9(4) . . ?
C01E C010 H010 120.5 . . ?
C010 C011 C016 120.7(4) . . ?
C010 C011 C01Y 120.7(4) . . ?
C016 C011 C01Y 118.5(4) . . ?
Cu01 O012 H01A 109.4 . . ?
Cu01 O012 H01A 109.40(15) . 10_556 ?
Cu01 O012 H01B 138.0 . . ?
H01A O012 H01A 46.9 . 10_556 ?
H01A O012 H01B 109.0 . . ?
H01B O012 H01A 109.0 . 10_556 ?
H01F O013 H01G 100.8 . . ?
O00A C014 C01D 117.3(4) . . ?
O00I C014 O00A 125.4(4) . . ?
O00I C014 C01D 117.3(4) . . ?
C017 C015 C01B 118.2(4) . . ?
C01N C015 C017 121.3(4) . . ?
C01N C015 C01B 120.4(4) . . ?
C011 C016 H016 120.0 . . ?
C01J C016 C011 120.0(4) . . ?
C01J C016 H016 120.0 . . ?
C015 C017 H017 120.5 . . ?
C01K C017 C015 118.9(4) . . ?
C01K C017 H017 120.5 . . ?
H01J O018 H01J 95.0 . 10_556 ?
H01J O018 H01K 10.4 . 10_556 ?
H01J O018 H01K 104.4 . . ?
H01J O018 H01K 104.4 10_556 10_556 ?
H01J O018 H8A 109.5 . 10_556 ?
H01J O018 H8A 100.0 . . ?
H01K O018 H01J 10.3 . 10_556 ?
H01K O018 H01K 113.4 . 10_556 ?
H01K O018 H8A 111.3 . . ?
H01K O018 H8A 100.5 . 10_556 ?
H8A O018 H01J 100.0 10_556 10_556 ?
H8A O018 H01J 109.5 . 10_556 ?
H8A O018 H01K 111.3 10_556 10_556 ?
H8A O018 H01K 100.5 . 10_556 ?
H8A O018 H8A 12.5 . 10_556 ?
H01L O019 H01O 107.4 . . ?
C01C C01A H01C 120.5 . . ?
C01C C01A C01D 119.0(4) . . ?
C01D C01A H01C 120.5 . . ?
O005 C01B C015 118.0(4) . . ?
O007 C01B O005 125.4(4) . . ?
O007 C01B C015 116.6(3) . . ?
C01A C01C C01S 120.9(4) . . ?
C01I C01C C01A 119.9(4) . . ?
C01I C01C C01S 119.2(4) . . ?
C01A C01D C014 119.3(4) . . ?
C01P C01D C014 119.3(4) . . ?
C01P C01D C01A 121.3(4) . . ?
C010 C01E C01H 121.1(4) . . ?
C010 C01E C01R 118.8(4) . . ?
C01H C01E C01R 120.1(4) . . ?
H01Q O01F H01R 107.9 . . ?
H01S O01G H01T 100.8 . . ?
C01E C01H H01H 120.4 . . ?
C01J C01H C01E 119.3(4) . . ?
C01J C01H H01H 120.4 . . ?
C01C C01I H01I 119.5 . . ?
C01L C01I C01C 121.0(4) . . ?
C01L C01I H01I 119.5 . . ?
C016 C01J N00L 115.4(4) . . ?
C01H C01J N00L 124.4(4) . . ?
C01H C01J C016 120.1(4) . . ?
C017 C01K C01M 120.1(4) . . ?
C017 C01K C01T 119.6(4) . . ?
C01M C01K C01T 120.3(4) . . ?
C01I C01L N00O 116.2(4) . . ?
C01I C01L C01P 119.4(4) . . ?
C01P C01L N00O 124.4(4) . . ?
C01K C01M H01M 119.4 . . ?
C01K C01M C01X 121.2(4) . . ?
C01X C01M H01M 119.4 . . ?
C015 C01N H01N 119.9 . . ?
C015 C01N C01X 120.2(4) . . ?
C01X C01N H01N 119.9 . . ?
H01U O01O H01V 106.3 . . ?
H8A O01O H01U 85.0 10_556 10_556 ?
H8A O01O H8B 53.6 10_556 10_556 ?
C01D C01P C01L 119.4(4) . . ?
C01D C01P H01P 120.3 . . ?
C01L C01P H01P 120.3 . . ?
N00S C01Q N00U 114.4(4) . . ?
N00T C01Q N00S 120.1(4) . . ?
N00T C01Q N00U 125.5(4) . . ?
O006 C01R C01E 117.9(4) . . ?
O00D C01R O006 125.4(4) . . ?
O00D C01R C01E 116.7(4) . . ?
O00C C01S C01C 117.4(4) . . ?
O00E C01S O00C 125.1(4) . . ?
O00E C01S C01C 117.5(4) . . ?
O008 C01T C01K 118.0(4) . . ?
O00F C01T O008 125.3(4) . . ?
O00F C01T C01K 116.7(4) . . ?
N00Q C01U N00L 119.3(4) . . ?
N00Q C01U N00T 126.5(4) . . ?
N00T C01U N00L 114.3(4) . . ?
H01W O01V H01X 121.5 . . ?
N00O C01W N00Q 113.3(4) . . ?
N00U C01W N00O 120.8(4) . . ?
N00U C01W N00Q 125.8(4) . . ?
N00S C01X C01N 125.2(4) . . ?
C01M C01X N00S 116.6(4) . . ?
C01M C01X C01N 118.2(4) . . ?
O00B C01Y C011 116.7(4) . . ?
O00G C01Y O00B 125.9(4) . . ?
O00G C01Y C011 117.3(4) . . ?
Cu02 O01Z H01D 139.12(19) . 10_556 ?
Cu02 O01Z H01D 139.1 . . ?
Cu02 O01Z H01E 116.4 . . ?
Cu02 O01Z H01E 116.36(19) . 10_556 ?
H01D O01Z H01D 38.7 . 10_556 ?
H01D O01Z H01E 104.5 10_556 10_556 ?
H01D O01Z H01E 104.5 . . ?
H01D O01Z H01E 86.9 . 10_556 ?
H01E O01Z H01D 86.9 . 10_556 ?
H01E O01Z H01E 54.9 . 10_556 ?
H02A O020 H02B 104.5 . . ?
H02C O021 H02D 107.5 . . ?
H02E O022 H02F 104.5 . . ?
H02G O023 H02H 104.5 . . ?
H7A O7 H7B 104.5 . . ?
H4A O4 H4B 106.6 . . ?
H5A O5 H5B 126.7 . . ?
H6A O6 H6A 96.8 . 10_556 ?
H6A O6 H6B 22.2 . 10_556 ?
H6A O6 H6B 110.3 . . ?
H6A O6 H6B 110.3 10_556 10_556 ?
H6B O6 H6A 22.2 . 10_556 ?
H6B O6 H6B 116.7 . 10_556 ?
H2A O2 H2B 130.4 . . ?
H1A O1 H1B 113.0 . . ?
H3A O3 H3B 103.0 . . ?
H3A O3 H3B 103.0 . 10_556 ?
H3B O3 H3B 114.2 . 10_556 ?
H8A O8 H01U 129.9 . 10_556 ?
H8A O8 H01U 142.3 10_556 10_556 ?
H8A O8 H8A 19.4 . 10_556 ?
H8A O8 H8B 91.2 10_556 10_556 ?
H8A O8 H8B 91.2 . . ?
H8A O8 H8B 71.8 . 10_556 ?
H8B O8 H01U 126.6 . 10_556 ?
H8B O8 H8A 71.8 . 10_556 ?
H8B O8 H8B 159.2 . 10_556 ?
H9A O9 H9B 104.6 . . ?
H10A O10 H10B 133.7 . . ?
H12A O12 H12A 59.8 . 10_556 ?
H12A O12 H12B 102.9 . . ?
H12A O12 H12B 103.0 10_556 10_556 ?
H12A O12 H12B 43.2 . 10_556 ?
H12B O12 H12A 43.2 . 10_556 ?
H12B O12 H12B 146.1 . 10_556 ?
H11A O11 H11B 107.3 . . ?
H13A O13 H13B 104.1 . . ?
H14A O14 H14B 87.0 . . ?
H15A O15 H15B 142.5 . . ?
H16A O16 H16B 104.5 . . ?
H17A O17 H17B 80.4 . . ?
H18A O18 H18B 140.5 . . ?

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
Cu01 O00F C01T O008 -0.3(6) 9_766 . . . ?
Cu01 O00F C01T C01K 179.5(3) 9_766 . . . ?
Cu01 O00I C014 O00A -9.2(6) . . . . ?
Cu01 O00I C014 C01D 168.6(3) . . . . ?
Cu02 O008 C01T O00F -0.3(6) 9_766 . . . ?
Cu02 O008 C01T C01K 179.8(3) 9_766 . . . ?
Cu02 O00A C014 O00I 7.5(6) . . . . ?
Cu02 O00A C014 C01D -170.3(3) . . . . ?
Cu03 O005 C01B O007 5.5(6) 3_655 . . . ?
Cu03 O005 C01B C015 -173.5(3) 3_655 . . . ?
Cu03 O006 C01R O00D -8.6(6) 13_655 . . . ?
Cu03 O006 C01R C01E 172.7(3) 13_655 . . . ?
Cu03 O00E C01S O00C -0.3(6) . . . . ?
Cu03 O00E C01S C01C 178.3(3) . . . . ?
Cu03 O00G C01Y O00B -14.4(6) 15_565 . . . ?
Cu03 O00G C01Y C011 164.4(3) 15_565 . . . ?
Cu04 O007 C01B O005 11.9(6) 3_655 . . . ?
Cu04 O007 C01B C015 -169.1(3) 3_655 . . . ?
Cu04 O00B C01Y O00G -5.5(6) 15_565 . . . ?
Cu04 O00B C01Y C011 175.7(3) 15_565 . . . ?
Cu04 O00C C01S O00E 16.8(6) . . . . ?
Cu04 O00C C01S C01C -161.8(3) . . . . ?
Cu04 O00D C01R O006 -11.1(6) 13_655 . . . ?
Cu04 O00D C01R C01E 167.7(3) 13_655 . . . ?
O00A C014 C01D C01A -178.0(4) . . . . ?
O00A C014 C01D C01P 5.1(6) . . . . ?
O00I C014 C01D C01A 4.0(6) . . . . ?
O00I C014 C01D C01P -172.9(4) . . . . ?
N00O C01L C01P C01D -179.7(5) . . . . ?
C010 C011 C016 C01J 1.9(7) . . . . ?
C010 C011 C01Y O00B -5.6(6) . . . . ?
C010 C011 C01Y O00G 175.5(4) . . . . ?
C010 C01E C01H C01J -0.3(7) . . . . ?
C010 C01E C01R O006 162.8(4) . . . . ?
C010 C01E C01R O00D -16.0(6) . . . . ?
C011 C010 C01E C01H 2.4(7) . . . . ?
C011 C010 C01E C01R -174.3(4) . . . . ?
C011 C016 C01J N00L 176.0(4) . . . . ?
C011 C016 C01J C01H 0.2(7) . . . . ?
C014 C01D C01P C01L 174.6(4) . . . . ?
C015 C017 C01K C01M 0.2(7) . . . . ?
C015 C017 C01K C01T -179.6(4) . . . . ?
C015 C01N C01X N00S -177.5(5) . . . . ?
C015 C01N C01X C01M 2.8(7) . . . . ?
C016 C011 C01Y O00B 170.0(4) . . . . ?
C016 C011 C01Y O00G -8.9(6) . . . . ?
C017 C015 C01B O005 170.4(4) . . . . ?
C017 C015 C01B O007 -8.7(6) . . . . ?
C017 C015 C01N C01X -2.7(7) . . . . ?
C017 C01K C01M C01X 0.1(7) . . . . ?
C017 C01K C01T O008 -161.7(4) . . . . ?
C017 C01K C01T O00F 18.5(6) . . . . ?
C01A C01C C01I C01L 0.2(7) . . . . ?
C01A C01C C01S O00C 5.5(6) . . . . ?
C01A C01C C01S O00E -173.1(4) . . . . ?
C01A C01D C01P C01L -2.2(7) . . . . ?
C01B C015 C017 C01K -178.7(4) . . . . ?
C01B C015 C01N C01X 177.1(4) . . . . ?
C01C C01A C01D C014 -175.8(4) . . . . ?
C01C C01A C01D C01P 1.0(7) . . . . ?
C01C C01I C01L N00O -179.5(5) . . . . ?
C01C C01I C01L C01P -1.4(7) . . . . ?
C01D C01A C01C C01I 0.0(7) . . . . ?
C01D C01A C01C C01S 177.2(4) . . . . ?
C01E C010 C011 C016 -3.2(7) . . . . ?
C01E C010 C011 C01Y 172.3(4) . . . . ?
C01E C01H C01J N00L -176.4(5) . . . . ?
C01E C01H C01J C016 -1.0(7) . . . . ?
C01H C01E C01R O006 -13.9(6) . . . . ?
C01H C01E C01R O00D 167.2(4) . . . . ?
C01I C01C C01S O00C -177.3(4) . . . . ?
C01I C01C C01S O00E 4.1(6) . . . . ?
C01I C01L C01P C01D 2.4(7) . . . . ?
C01J N00L C01U N00Q -21.3(8) . . . . ?
C01J N00L C01U N00T 160.0(5) . . . . ?
C01K C01M C01X N00S 178.8(4) . . . . ?
C01K C01M C01X C01N -1.6(7) . . . . ?
C01L N00O C01W N00Q 179.5(5) . . . . ?
C01L N00O C01W N00U 0.5(9) . . . . ?
C01M C01K C01T O008 18.6(6) . . . . ?
C01M C01K C01T O00F -161.3(4) . . . . ?
C01N C015 C017 C01K 1.2(7) . . . . ?
C01N C015 C01B O005 -9.4(6) . . . . ?
C01N C015 C01B O007 171.5(4) . . . . ?
C01Q N00S C01X C01M 179.3(5) . . . . ?
C01Q N00S C01X C01N -0.4(9) . . . . ?
C01Q N00T C01U N00L -177.8(5) . . . . ?
C01Q N00T C01U N00Q 3.5(8) . . . . ?
C01Q N00U C01W N00O -176.2(5) . . . . ?
C01Q N00U C01W N00Q 4.9(8) . . . . ?
C01R C01E C01H C01J 176.4(4) . . . . ?
C01S C01C C01I C01L -177.1(4) . . . . ?
C01T C01K C01M C01X 179.8(4) . . . . ?
C01U N00L C01J C016 175.4(5) . . . . ?
C01U N00L C01J C01H -9.1(9) . . . . ?
C01U N00Q C01W N00O -179.2(5) . . . . ?
C01U N00Q C01W N00U -0.3(8) . . . . ?
C01U N00T C01Q N00S 179.9(5) . . . . ?
C01U N00T C01Q N00U 2.1(8) . . . . ?
C01W N00O C01L C01I -158.7(5) . . . . ?
C01W N00O C01L C01P 23.2(9) . . . . ?
C01W N00Q C01U N00L 177.0(5) . . . . ?
C01W N00Q C01U N00T -4.3(8) . . . . ?
C01W N00U C01Q N00S 176.2(5) . . . . ?
C01W N00U C01Q N00T -5.9(8) . . . . ?
C01X N00S C01Q N00T -1.0(9) . . . . ?
C01X N00S C01Q N00U 177.1(5) . . . . ?
C01Y C011 C016 C01J -173.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 740.0 0.0 ?
2 0.080 0.326 0.221 10.8 0.3 ?
3 0.080 0.326 0.779 10.8 0.3 ?
4 0.174 0.580 0.279 10.8 0.3 ?
5 0.174 0.580 0.721 10.8 0.3 ?
6 0.178 0.225 0.080 9.2 0.7 ?
7 0.178 0.225 0.920 9.2 0.7 ?
8 0.225 0.822 0.080 9.2 0.8 ?
9 0.225 0.822 0.920 9.2 0.7 ?
10 0.275 0.678 0.420 9.2 0.7 ?
11 0.275 0.678 0.580 9.2 0.7 ?
12 0.500 0.500 0.500 740.0 0.0 ?
13 0.326 0.920 0.221 10.8 0.3 ?
14 0.326 0.920 0.779 10.8 0.3 ?
15 0.322 0.275 0.420 9.2 0.7 ?
16 0.322 0.275 0.580 9.2 0.8 ?
17 0.420 0.174 0.279 10.8 0.3 ?
18 0.420 0.174 0.721 10.8 0.3 ?
19 0.580 0.826 0.279 10.8 0.3 ?
20 0.580 0.826 0.721 10.8 0.3 ?
21 0.674 0.080 0.221 10.8 0.3 ?
22 0.674 0.080 0.779 10.8 0.3 ?
23 0.678 0.725 0.420 9.2 0.7 ?
24 0.678 0.725 0.580 9.2 0.7 ?
25 0.725 0.322 0.420 9.2 0.7 ?
26 0.725 0.322 0.580 9.2 0.8 ?
27 0.775 0.178 0.080 9.2 0.7 ?
28 0.775 0.178 0.920 9.2 0.7 ?
29 0.826 0.420 0.279 10.8 0.3 ?
30 0.826 0.420 0.721 10.8 0.3 ?
31 0.822 0.775 0.080 9.2 0.8 ?
32 0.822 0.775 0.920 9.2 0.7 ?
33 0.920 0.674 0.221 10.8 0.3 ?
34 0.920 0.674 0.779 10.8 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_test
_database_code_depnum_ccdc_archive 'CCDC 2365905'
loop_
_audit_author_name
_audit_author_address
'Yichao Wang'
;Soochow University
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H14 Cu3 N6 O13'
_chemical_formula_sum            'C27 H14 Cu3 N6 O13'
_chemical_formula_weight         821.06
_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 0.3201 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'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.5844(17)
_cell_length_b                   26.5844(17)
_cell_length_c                   38.103(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26928(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6544
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            58491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9617
_reflns_number_total             12020
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         12020
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+18.6971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) = Uanis(Cu1)
3. Others
 Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25) O1(0.75) H1A(0.75) H1B(0.75)
4.a Riding coordinates:
 O2(H2A,H2B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), C00K(H00K), C00N(H00N), C00T(H00T), N00V(H00V), C010(H010),
 C012(H012), C013(H013), N015(H015), C016(H016), C018(H018)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.60902(2) 1.06883(2) 0.500000 0.02481(12) Uani 1 2 d S T P . .
Cu4 Cu 0.29865(2) 0.94592(2) 0.500000 0.02470(12) Uani 1 2 d S T P . .
Cu2 Cu 0.82242(2) 0.87880(2) 0.35095(2) 0.02564(10) Uani 1 1 d . . . . .
Cu3 Cu 0.15935(2) 0.76758(2) 0.30427(2) 0.02712(10) Uani 1 1 d . . . . .
O005 O 0.71171(7) 0.86071(7) 0.33411(5) 0.0336(5) Uani 1 1 d . . . . .
O006 O 0.76132(7) 0.89875(7) 0.37384(5) 0.0336(5) Uani 1 1 d . . . . .
O007 O 0.37680(7) 0.88315(7) 0.46320(5) 0.0324(5) Uani 1 1 d . . . . .
O008 O 0.43947(7) 0.67914(7) 0.17655(5) 0.0330(5) Uani 1 1 d . . . . .
O009 O 0.40724(7) 0.73152(7) 0.21706(5) 0.0334(5) Uani 1 1 d . . . . .
O00A O 0.62016(7) 0.64478(7) 0.17515(5) 0.0337(5) Uani 1 1 d . . . . .
O00B O 0.29348(7) 0.89593(8) 0.46393(5) 0.0332(5) Uani 1 1 d . . . . .
O00C O 0.18549(7) 0.82023(8) 0.37450(5) 0.0354(5) Uani 1 1 d . . . . .
O00D O 0.60332(7) 1.01691(7) 0.46465(5) 0.0335(5) Uani 1 1 d . . . . .
O00E O 0.22092(7) 0.77466(8) 0.33134(5) 0.0356(5) Uani 1 1 d . . . . .
O00F O 0.66863(7) 0.67517(8) 0.21837(5) 0.0362(5) Uani 1 1 d . . . . .
O00G O 0.68700(7) 1.00506(8) 0.46424(5) 0.0360(5) Uani 1 1 d . . . . .
N00H N 0.46960(10) 0.83260(12) 0.37101(7) 0.0529(8) Uani 1 1 d . . . . .
N00I N 0.47842(10) 0.77809(12) 0.32164(8) 0.0552(9) Uani 1 1 d . . . . .
N00J N 0.53646(10) 0.87860(12) 0.38927(8) 0.0599(9) Uani 1 1 d . . . . .
H00J H 0.513765 0.890766 0.403789 0.072 Uiso 1 1 calc R U . . .
C00K C 0.67965(11) 0.93887(11) 0.40853(7) 0.0331(7) Uani 1 1 d . . . . .
H00K H 0.712055 0.951536 0.414227 0.040 Uiso 1 1 calc R U . . .
C00L C 0.33278(11) 0.87656(11) 0.45135(7) 0.0307(6) Uani 1 1 d . . . . .
N00M N 0.54898(10) 0.82496(13) 0.34217(8) 0.0603(9) Uani 1 1 d . . . . .
C00N C 0.27862(11) 0.83530(11) 0.40619(7) 0.0321(7) Uani 1 1 d . . . . .
H00N H 0.249797 0.847376 0.418278 0.039 Uiso 1 1 calc R U . . .
C00O C 0.63761(11) 0.95575(11) 0.42622(7) 0.0332(7) Uani 1 1 d . . . . .
C00P C 0.64321(11) 0.99562(11) 0.45395(7) 0.0316(7) Uani 1 1 d . . . . .
C00Q C 0.67386(11) 0.90297(11) 0.38221(8) 0.0333(7) Uani 1 1 d . . . . .
C00R C 0.71893(11) 0.88625(11) 0.36170(8) 0.0318(7) Uani 1 1 d . . . . .
C00S C 0.44243(11) 0.70634(11) 0.20372(7) 0.0307(6) Uani 1 1 d . . . . .
C00T C 0.53407(11) 0.68553(11) 0.20568(7) 0.0328(7) Uani 1 1 d . . . . .
H00T H 0.529697 0.666015 0.185016 0.039 Uiso 1 1 calc R U . . .
C00U C 0.22252(11) 0.80019(11) 0.35938(7) 0.0304(6) Uani 1 1 d . . . . .
N00V N 0.40381(10) 0.78357(12) 0.34995(8) 0.0580(9) Uani 1 1 d . . . . .
H00V H 0.396519 0.757984 0.336208 0.070 Uiso 1 1 calc R U . . .
C00W C 0.58127(11) 0.69027(11) 0.22059(7) 0.0330(7) Uani 1 1 d . . . . .
C00X C 0.32663(11) 0.84477(11) 0.41917(7) 0.0327(7) Uani 1 1 d . . . . .
C00Y C 0.62696(11) 0.66808(11) 0.20336(7) 0.0307(6) Uani 1 1 d . . . . .
C00Z C 0.49331(11) 0.70924(11) 0.22089(7) 0.0323(7) Uani 1 1 d . . . . .
C010 C 0.62704(11) 0.88303(12) 0.37468(8) 0.0400(8) Uani 1 1 d . . . . .
H010 H 0.623482 0.858885 0.356469 0.048 Uiso 1 1 calc R U . . .
C011 C 0.27341(11) 0.80811(12) 0.37547(7) 0.0339(7) Uani 1 1 d . . . . .
C012 C 0.58720(12) 0.71845(13) 0.25093(8) 0.0443(8) Uani 1 1 d . . . . .
H012 H 0.619455 0.721291 0.261470 0.053 Uiso 1 1 calc R U . . .
C013 C 0.59057(12) 0.93600(12) 0.41907(8) 0.0420(8) Uani 1 1 d . . . . .
H013 H 0.561945 0.948080 0.431386 0.050 Uiso 1 1 calc R U . . .
C014 C 0.36909(12) 0.82763(13) 0.40155(8) 0.0412(8) Uani 1 1 d . . . . .
N015 N 0.55651(10) 0.77350(14) 0.29523(8) 0.0728(12) Uani 1 1 d . . . . .
H015 H 0.588341 0.781955 0.297578 0.087 Uiso 1 1 calc R U . . .
C016 C 0.49918(11) 0.73775(13) 0.25113(8) 0.0420(8) Uani 1 1 d . . . . .
H016 H 0.470995 0.753876 0.261541 0.050 Uiso 1 1 calc R U . . .
C017 C 0.58503(12) 0.89839(13) 0.39382(9) 0.0465(9) Uani 1 1 d . . . . .
C018 C 0.31547(11) 0.79102(13) 0.35801(8) 0.0411(8) Uani 1 1 d . . . . .
H018 H 0.311463 0.771774 0.337186 0.049 Uiso 1 1 calc R U . . .
C019 C 0.54627(12) 0.74247(14) 0.26591(9) 0.0495(9) Uani 1 1 d . . . . .
C01A C 0.45266(12) 0.79946(14) 0.34809(9) 0.0507(10) Uani 1 1 d . . . . .
C01B C 0.36335(12) 0.80130(14) 0.37016(8) 0.0446(8) Uani 1 1 d . . . . .
C01C C 0.51859(12) 0.84396(14) 0.36635(9) 0.0505(9) Uani 1 1 d . . . . .
C01D C 0.52576(13) 0.79241(16) 0.32026(10) 0.0569(11) Uani 1 1 d . . . . .
O2 O 0.5164(2) 1.0894(2) 0.51114(15) 0.02481(12) Uani 0.25 1 d . U P . .
H2A H 0.496285 1.089497 0.531746 0.037 Uiso 0.25 1 d R U P . .
H2B H 0.489585 1.090788 0.496866 0.037 Uiso 0.25 1 d R U P . .
O1 O 0.20274(13) 0.72405(14) 0.25967(9) 0.0667(10) Uani 0.75 1 d . U P . .
H1A H 0.216605 0.745555 0.243431 0.100 Uiso 0.75 1 d R U P . .
H1B H 0.181319 0.705197 0.246065 0.100 Uiso 0.75 1 d R U P . .
H014 H 0.4001(11) 0.8325(11) 0.4104(8) 0.034(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu4 2.4855(6) 9_676 ?
Cu1 O007 1.9330(18) 2_675 ?
Cu1 O007 1.9330(18) 9_676 ?
Cu1 O00D 1.9347(19) . ?
Cu1 O00D 1.9348(19) 10_556 ?
Cu1 O2 2.558(7) . ?
Cu4 O00B 1.9168(19) 10_556 ?
Cu4 O00B 1.9167(19) . ?
Cu4 O00G 1.9236(19) 9_676 ?
Cu4 O00G 1.9236(19) 2_675 ?
Cu2 Cu3 2.5134(5) 4_565 ?
Cu2 O006 1.9185(19) . ?
Cu2 O008 1.9237(19) 16_655 ?
Cu2 O00A 1.9266(19) 13_665 ?
Cu2 O00C 1.931(2) 4_565 ?
Cu3 O005 1.9450(19) 3_655 ?
Cu3 O009 1.9482(19) 13_565 ?
Cu3 O00E 1.9437(19) . ?
Cu3 O00F 1.9488(19) 15_465 ?
Cu3 O1 2.357(3) . ?
O005 C00R 1.266(3) . ?
O006 C00R 1.263(3) . ?
O007 C00L 1.266(3) . ?
O008 C00S 1.265(3) . ?
O009 C00S 1.258(3) . ?
O00A C00Y 1.254(3) . ?
O00B C00L 1.260(3) . ?
O00C C00U 1.259(3) . ?
O00D C00P 1.269(3) . ?
O00E C00U 1.266(3) . ?
O00F C00Y 1.261(3) . ?
O00G C00P 1.254(3) . ?
N00H C01A 1.319(4) . ?
N00H C01C 1.349(4) . ?
N00I C01A 1.345(4) . ?
N00I C01D 1.316(4) . ?
N00J H00J 0.8800 . ?
N00J C017 1.405(4) . ?
N00J C01C 1.355(4) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.380(4) . ?
C00K C00Q 1.393(4) . ?
C00L C00X 1.498(4) . ?
N00M C01C 1.325(4) . ?
N00M C01D 1.352(4) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.392(4) . ?
C00N C011 1.383(4) . ?
C00O C00P 1.504(4) . ?
C00O C013 1.383(4) . ?
C00Q C00R 1.498(4) . ?
C00Q C010 1.383(4) . ?
C00S C00Z 1.504(4) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.383(4) . ?
C00T C00Z 1.381(4) . ?
C00U C011 1.500(4) . ?
N00V H00V 0.8800 . ?
N00V C01A 1.368(4) . ?
N00V C01B 1.404(4) . ?
C00W C00Y 1.502(4) . ?
C00W C012 1.386(4) . ?
C00X C014 1.390(4) . ?
C00Z C016 1.388(4) . ?
C010 H010 0.9500 . ?
C010 C017 1.395(4) . ?
C011 C018 1.378(4) . ?
C012 H012 0.9500 . ?
C012 C019 1.385(4) . ?
C013 H013 0.9500 . ?
C013 C017 1.395(4) . ?
C014 C01B 1.394(4) . ?
C014 H014 0.90(3) . ?
N015 H015 0.8800 . ?
N015 C019 1.415(4) . ?
N015 C01D 1.353(4) . ?
C016 H016 0.9500 . ?
C016 C019 1.378(4) . ?
C018 H018 0.9500 . ?
C018 C01B 1.382(4) . ?
O2 O2 0.849(11) 10_556 ?
O2 H2A 0.9497 . ?
O2 H2B 0.776(4) 10_556 ?
O2 H2B 0.8968 . ?
O1 H1A 0.9195 . ?
O1 H1B 0.9188 . ?

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
Cu4 Cu1 O2 169.86(13) 9_676 . ?
O007 Cu1 Cu4 84.93(6) 9_676 9_676 ?
O007 Cu1 Cu4 84.93(6) 2_675 9_676 ?
O007 Cu1 O007 92.99(12) 9_676 2_675 ?
O007 Cu1 O00D 88.93(8) 9_676 10_556 ?
O007 Cu1 O00D 88.93(8) 2_675 . ?
O007 Cu1 O00D 172.47(9) 2_675 10_556 ?
O007 Cu1 O00D 172.46(9) 9_676 . ?
O007 Cu1 O2 85.78(15) 9_676 . ?
O007 Cu1 O2 99.61(15) 2_675 . ?
O00D Cu1 Cu4 87.98(6) . 9_676 ?
O00D Cu1 Cu4 87.98(6) 10_556 9_676 ?
O00D Cu1 O00D 88.25(12) . 10_556 ?
O00D Cu1 O2 101.10(15) . . ?
O00D Cu1 O2 87.79(15) 10_556 . ?
O00B Cu4 Cu1 87.79(6) . 9_676 ?
O00B Cu4 Cu1 87.79(6) 10_556 9_676 ?
O00B Cu4 O00B 91.62(12) . 10_556 ?
O00B Cu4 O00G 172.67(9) . 9_676 ?
O00B Cu4 O00G 88.63(9) . 2_675 ?
O00B Cu4 O00G 88.63(9) 10_556 9_676 ?
O00B Cu4 O00G 172.67(9) 10_556 2_675 ?
O00G Cu4 Cu1 84.90(6) 9_676 9_676 ?
O00G Cu4 Cu1 84.90(6) 2_675 9_676 ?
O00G Cu4 O00G 90.19(13) 9_676 2_675 ?
O006 Cu2 Cu3 86.68(6) . 4_565 ?
O006 Cu2 O008 89.86(9) . 16_655 ?
O006 Cu2 O00A 174.52(8) . 13_665 ?
O006 Cu2 O00C 90.45(9) . 4_565 ?
O008 Cu2 Cu3 86.59(6) 16_655 4_565 ?
O008 Cu2 O00A 90.51(9) 16_655 13_665 ?
O008 Cu2 O00C 173.92(8) 16_655 4_565 ?
O00A Cu2 Cu3 87.89(6) 13_665 4_565 ?
O00A Cu2 O00C 88.61(9) 13_665 4_565 ?
O00C Cu2 Cu3 87.37(6) 4_565 4_565 ?
O005 Cu3 Cu2 85.34(6) 3_655 3_655 ?
O005 Cu3 O009 90.22(9) 3_655 13_565 ?
O005 Cu3 O00F 169.29(8) 3_655 15_465 ?
O005 Cu3 O1 100.40(11) 3_655 . ?
O009 Cu3 Cu2 85.49(6) 13_565 3_655 ?
O009 Cu3 O00F 90.04(9) 13_565 15_465 ?
O009 Cu3 O1 98.62(11) 13_565 . ?
O00E Cu3 Cu2 84.73(6) . 3_655 ?
O00E Cu3 O005 89.70(9) . 3_655 ?
O00E Cu3 O009 170.19(8) . 13_565 ?
O00E Cu3 O00F 88.22(9) . 15_465 ?
O00E Cu3 O1 91.04(11) . . ?
O00F Cu3 Cu2 84.00(6) 15_465 3_655 ?
O00F Cu3 O1 90.14(11) 15_465 . ?
O1 Cu3 Cu2 172.87(9) . 3_655 ?
C00R O005 Cu3 121.11(19) . 4_565 ?
C00R O006 Cu2 121.09(18) . . ?
C00L O007 Cu1 122.01(18) . 9_676 ?
C00S O008 Cu2 120.67(19) . 15_465 ?
C00S O009 Cu3 120.93(18) . 13_565 ?
C00Y O00A Cu2 119.27(18) . 13_665 ?
C00L O00B Cu4 119.79(18) . . ?
C00U O00C Cu2 119.48(18) . 3_655 ?
C00P O00D Cu1 118.44(18) . . ?
C00U O00E Cu3 121.86(19) . . ?
C00Y O00F Cu3 122.10(18) . 16_655 ?
C00P O00G Cu4 122.77(19) . 9_676 ?
C01A N00H C01C 113.1(3) . . ?
C01D N00I C01A 113.3(3) . . ?
C017 N00J H00J 114.5 . . ?
C01C N00J H00J 114.5 . . ?
C01C N00J C017 131.0(3) . . ?
C00O C00K H00K 120.5 . . ?
C00O C00K C00Q 119.0(3) . . ?
C00Q C00K H00K 120.5 . . ?
O007 C00L C00X 118.1(3) . . ?
O00B C00L O007 125.0(3) . . ?
O00B C00L C00X 116.8(2) . . ?
C01C N00M C01D 113.3(3) . . ?
C00X C00N H00N 120.4 . . ?
C011 C00N H00N 120.4 . . ?
C011 C00N C00X 119.2(3) . . ?
C00K C00O C00P 119.5(3) . . ?
C00K C00O C013 120.8(3) . . ?
C013 C00O C00P 119.7(3) . . ?
O00D C00P C00O 117.2(3) . . ?
O00G C00P O00D 125.9(3) . . ?
O00G C00P C00O 116.9(3) . . ?
C00K C00Q C00R 119.4(3) . . ?
C010 C00Q C00K 120.8(3) . . ?
C010 C00Q C00R 119.9(3) . . ?
O005 C00R C00Q 118.1(3) . . ?
O006 C00R O005 125.5(3) . . ?
O006 C00R C00Q 116.4(2) . . ?
O008 C00S C00Z 116.2(3) . . ?
O009 C00S O008 126.1(3) . . ?
O009 C00S C00Z 117.8(2) . . ?
C00W C00T H00T 120.1 . . ?
C00Z C00T H00T 120.1 . . ?
C00Z C00T C00W 119.9(3) . . ?
O00C C00U O00E 125.9(3) . . ?
O00C C00U C011 117.3(2) . . ?
O00E C00U C011 116.8(3) . . ?
C01A N00V H00V 114.6 . . ?
C01A N00V C01B 130.7(3) . . ?
C01B N00V H00V 114.6 . . ?
C00T C00W C00Y 121.2(3) . . ?
C00T C00W C012 119.7(3) . . ?
C012 C00W C00Y 119.0(3) . . ?
C00N C00X C00L 119.5(3) . . ?
C014 C00X C00L 119.4(3) . . ?
C014 C00X C00N 120.9(3) . . ?
O00A C00Y O00F 126.1(3) . . ?
O00A C00Y C00W 116.9(3) . . ?
O00F C00Y C00W 117.0(2) . . ?
C00T C00Z C00S 120.0(3) . . ?
C00T C00Z C016 120.6(3) . . ?
C016 C00Z C00S 119.4(3) . . ?
C00Q C010 H010 120.0 . . ?
C00Q C010 C017 120.0(3) . . ?
C017 C010 H010 120.0 . . ?
C00N C011 C00U 120.6(3) . . ?
C018 C011 C00N 120.0(3) . . ?
C018 C011 C00U 119.2(3) . . ?
C00W C012 H012 119.9 . . ?
C019 C012 C00W 120.2(3) . . ?
C019 C012 H012 119.9 . . ?
C00O C013 H013 119.9 . . ?
C00O C013 C017 120.2(3) . . ?
C017 C013 H013 119.9 . . ?
C00X C014 C01B 119.3(3) . . ?
C00X C014 H014 121.0(19) . . ?
C01B C014 H014 119.6(19) . . ?
C019 N015 H015 114.5 . . ?
C01D N015 H015 114.5 . . ?
C01D N015 C019 131.0(3) . . ?
C00Z C016 H016 120.3 . . ?
C019 C016 C00Z 119.4(3) . . ?
C019 C016 H016 120.3 . . ?
C010 C017 N00J 124.2(3) . . ?
C010 C017 C013 119.1(3) . . ?
C013 C017 N00J 116.8(3) . . ?
C011 C018 H018 119.3 . . ?
C011 C018 C01B 121.4(3) . . ?
C01B C018 H018 119.3 . . ?
C012 C019 N015 116.3(3) . . ?
C016 C019 C012 120.2(3) . . ?
C016 C019 N015 123.4(3) . . ?
N00H C01A N00I 127.2(3) . . ?
N00H C01A N00V 119.7(3) . . ?
N00I C01A N00V 113.1(3) . . ?
C014 C01B N00V 123.7(3) . . ?
C018 C01B N00V 117.1(3) . . ?
C018 C01B C014 119.2(3) . . ?
N00H C01C N00J 113.9(3) . . ?
N00M C01C N00H 126.5(3) . . ?
N00M C01C N00J 119.6(3) . . ?
N00I C01D N00M 126.7(3) . . ?
N00I C01D N015 119.9(3) . . ?
N00M C01D N015 113.4(3) . . ?
Cu1 O2 H2A 132.8 . . ?
Cu1 O2 H2B 146.0(9) . 10_556 ?
Cu1 O2 H2B 132.3 . . ?
O2 O2 Cu1 80.45(13) 10_556 . ?
O2 O2 H2A 145.8 10_556 . ?
O2 O2 H2B 52.7 10_556 . ?
O2 O2 H2B 66.9(8) 10_556 10_556 ?
H2A O2 H2B 93.1 . . ?
H2A O2 H2B 79.0 . 10_556 ?
H2B O2 H2B 14.2 . 10_556 ?
Cu3 O1 H1A 112.1 . . ?
Cu3 O1 H1B 111.8 . . ?
H1A O1 H1B 102.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O007 C00L O00B -7.3(4) 9_676 . . . ?
Cu1 O007 C00L C00X 170.49(19) 9_676 . . . ?
Cu1 O00D C00P O00G 0.1(4) . . . . ?
Cu1 O00D C00P C00O -179.46(19) . . . . ?
Cu4 O00B C00L O007 8.3(4) . . . . ?
Cu4 O00B C00L C00X -169.54(19) . . . . ?
Cu4 O00G C00P O00D 1.5(4) 9_676 . . . ?
Cu4 O00G C00P C00O -179.02(19) 9_676 . . . ?
Cu2 O006 C00R O005 -0.7(4) . . . . ?
Cu2 O006 C00R C00Q 178.67(19) . . . . ?
Cu2 O008 C00S O009 5.3(4) 15_465 . . . ?
Cu2 O008 C00S C00Z -173.33(18) 15_465 . . . ?
Cu2 O00A C00Y O00F -5.3(4) 13_665 . . . ?
Cu2 O00A C00Y C00W 173.72(19) 13_665 . . . ?
Cu2 O00C C00U O00E -10.0(4) 3_655 . . . ?
Cu2 O00C C00U C011 168.49(19) 3_655 . . . ?
Cu3 O005 C00R O006 -4.2(4) 4_565 . . . ?
Cu3 O005 C00R C00Q 176.38(19) 4_565 . . . ?
Cu3 O009 C00S O008 -1.1(4) 13_565 . . . ?
Cu3 O009 C00S C00Z 177.54(19) 13_565 . . . ?
Cu3 O00E C00U O00C 5.9(4) . . . . ?
Cu3 O00E C00U C011 -172.65(19) . . . . ?
Cu3 O00F C00Y O00A 9.9(4) 16_655 . . . ?
Cu3 O00F C00Y C00W -169.12(19) 16_655 . . . ?
O007 C00L C00X C00N 177.7(3) . . . . ?
O007 C00L C00X C014 -6.0(4) . . . . ?
O008 C00S C00Z C00T 3.9(4) . . . . ?
O008 C00S C00Z C016 -179.0(3) . . . . ?
O009 C00S C00Z C00T -174.9(3) . . . . ?
O009 C00S C00Z C016 2.2(4) . . . . ?
O00B C00L C00X C00N -4.3(4) . . . . ?
O00B C00L C00X C014 172.0(3) . . . . ?
O00C C00U C011 C00N 1.7(4) . . . . ?
O00C C00U C011 C018 -173.8(3) . . . . ?
O00E C00U C011 C00N -179.7(3) . . . . ?
O00E C00U C011 C018 4.9(4) . . . . ?
C00K C00O C00P O00D 166.7(3) . . . . ?
C00K C00O C00P O00G -12.9(4) . . . . ?
C00K C00O C013 C017 0.3(5) . . . . ?
C00K C00Q C00R O005 -167.7(3) . . . . ?
C00K C00Q C00R O006 12.9(4) . . . . ?
C00K C00Q C010 C017 -0.8(5) . . . . ?
C00L C00X C014 C01B -175.2(3) . . . . ?
C00N C00X C014 C01B 1.0(5) . . . . ?
C00N C011 C018 C01B -1.3(5) . . . . ?
C00O C00K C00Q C00R 177.1(3) . . . . ?
C00O C00K C00Q C010 -2.4(5) . . . . ?
C00O C013 C017 N00J 177.0(3) . . . . ?
C00O C013 C017 C010 -3.4(5) . . . . ?
C00P C00O C013 C017 -178.9(3) . . . . ?
C00Q C00K C00O C00P -178.2(3) . . . . ?
C00Q C00K C00O C013 2.6(5) . . . . ?
C00Q C010 C017 N00J -176.8(4) . . . . ?
C00Q C010 C017 C013 3.7(5) . . . . ?
C00R C00Q C010 C017 179.7(3) . . . . ?
C00S C00Z C016 C019 -176.8(3) . . . . ?
C00T C00W C00Y O00A -0.7(4) . . . . ?
C00T C00W C00Y O00F 178.4(3) . . . . ?
C00T C00W C012 C019 -1.1(5) . . . . ?
C00T C00Z C016 C019 0.3(5) . . . . ?
C00U C011 C018 C01B 174.2(3) . . . . ?
C00W C00T C00Z C00S 176.9(3) . . . . ?
C00W C00T C00Z C016 -0.2(5) . . . . ?
C00W C012 C019 N015 -175.3(3) . . . . ?
C00W C012 C019 C016 1.2(6) . . . . ?
C00X C00N C011 C00U -175.8(3) . . . . ?
C00X C00N C011 C018 -0.4(5) . . . . ?
C00X C014 C01B N00V 178.3(3) . . . . ?
C00X C014 C01B C018 -2.7(5) . . . . ?
C00Y C00W C012 C019 175.2(3) . . . . ?
C00Z C00T C00W C00Y -175.6(3) . . . . ?
C00Z C00T C00W C012 0.6(5) . . . . ?
C00Z C016 C019 C012 -0.8(6) . . . . ?
C00Z C016 C019 N015 175.5(4) . . . . ?
C010 C00Q C00R O005 11.8(4) . . . . ?
C010 C00Q C00R O006 -167.6(3) . . . . ?
C011 C00N C00X C00L 176.7(3) . . . . ?
C011 C00N C00X C014 0.5(5) . . . . ?
C011 C018 C01B N00V -178.1(3) . . . . ?
C011 C018 C01B C014 2.8(6) . . . . ?
C012 C00W C00Y O00A -176.9(3) . . . . ?
C012 C00W C00Y O00F 2.2(4) . . . . ?
C013 C00O C00P O00D -14.1(4) . . . . ?
C013 C00O C00P O00G 166.3(3) . . . . ?
C017 N00J C01C N00H 177.0(4) . . . . ?
C017 N00J C01C N00M -3.3(7) . . . . ?
C019 N015 C01D N00I 7.2(8) . . . . ?
C019 N015 C01D N00M -173.6(4) . . . . ?
C01A N00H C01C N00J 178.9(4) . . . . ?
C01A N00H C01C N00M -0.8(6) . . . . ?
C01A N00I C01D N00M 0.1(7) . . . . ?
C01A N00I C01D N015 179.2(4) . . . . ?
C01A N00V C01B C014 -23.9(7) . . . . ?
C01A N00V C01B C018 157.1(4) . . . . ?
C01B N00V C01A N00H 9.6(7) . . . . ?
C01B N00V C01A N00I -170.3(4) . . . . ?
C01C N00H C01A N00I -1.3(6) . . . . ?
C01C N00H C01A N00V 178.8(4) . . . . ?
C01C N00J C017 C010 -2.7(7) . . . . ?
C01C N00J C017 C013 176.9(4) . . . . ?
C01C N00M C01D N00I -1.8(7) . . . . ?
C01C N00M C01D N015 179.1(4) . . . . ?
C01D N00I C01A N00H 1.6(6) . . . . ?
C01D N00I C01A N00V -178.5(4) . . . . ?
C01D N00M C01C N00H 2.1(6) . . . . ?
C01D N00M C01C N00J -177.5(4) . . . . ?
C01D N015 C019 C012 -162.8(5) . . . . ?
C01D N015 C019 C016 20.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.772 -0.282 -0.415 17930.4 3938.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_1
_database_code_depnum_ccdc_archive 'CCDC 2365904'
loop_
_audit_author_name
_audit_author_address
'Yichao Wang'
;Soochow University
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 Cu3 N6 O15, 6.205(H2 O)'
_chemical_formula_sum            'C27 H30.41 Cu3 N6 O21.20'
_chemical_formula_weight         968.88
_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 0.3201 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'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.7494(6)
_cell_length_b                   26.7494(6)
_cell_length_c                   38.4189(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27489.9(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7857
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            63586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10445
_reflns_number_total             12331
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         12331
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+81.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1a_$1-H1a
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H9a(0.5) H9b(0.5) H12a(0.5) H12b(0.5) O25(0.375) H25a(0.375)
 H25b(0.375) O19(0.75) H19a(0.75) H19b(0.75) O26(0.5) H26a(0.5) H26b(0.5)
 O28(0.75) H28a(0.75) H28b(0.75) O27(0.5) H27a(0.5) H27b(0.5) O18(0.25)
 H18a(0.25) H18b(0.25) O23(0.08) H23a(0.08) H23b(0.08)
5.a Riding coordinates:
 O12(H12a,H12b), O24(H24a,H24b), O25(H25a,H25b), O21(H21a,H21b), O19(H19a,
 H19b), O26(H26a,H26b), O28(H28a,H28b), O27(H27a,H27b), O18(H18a,H18b),
 O23(H23a,H23b)
5.b Free rotating group:
 O17(H17a,H17b)
5.c Rotating group:
 O1(H1a,H1b), O9(H9a,H9b), O4(H4a,H4b)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.27310(2) 0.66200(2) 0.19665(2) 0.01988(11) Uani 1 1 d . . . . .
Cu2 Cu 0.62062(2) 0.67065(2) 0.14948(2) 0.02187(11) Uani 1 1 d . . . . .
Cu3 Cu 0.70918(2) 0.95283(2) 0.500000 0.02198(13) Uani 1 2 d S T P . .
Cu4 Cu 0.38663(2) 1.06107(2) 0.500000 0.02236(13) Uani 1 2 d S T P . .
O16 O 0.28448(8) 0.85691(8) 0.33241(6) 0.0299(5) Uani 1 1 d . . . . .
O6 O 0.59695(8) 0.72929(8) 0.22009(6) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.56333(8) 0.67880(9) 0.18015(7) 0.0354(6) Uani 1 1 d . . . . .
O8 O 0.81425(8) 0.82986(9) 0.37378(6) 0.0338(5) Uani 1 1 d . . . . .
O3 O 0.38602(8) 0.64408(9) 0.17711(6) 0.0322(5) Uani 1 1 d . . . . .
O7 O 0.77904(8) 0.78314(9) 0.33209(6) 0.0352(6) Uani 1 1 d . . . . .
O11 O 0.62475(8) 0.89074(9) 0.46288(6) 0.0361(6) Uani 1 1 d . . . . .
O15 O 0.23530(8) 0.89352(9) 0.37178(6) 0.0369(6) Uani 1 1 d . . . . .
O2 O 0.33703(8) 0.67505(9) 0.21912(6) 0.0364(6) Uani 1 1 d . . . . .
O13 O 0.38737(9) 1.00909(9) 0.46446(6) 0.0383(6) Uani 1 1 d . . . . .
O14 O 0.30489(8) 0.99599(9) 0.46468(7) 0.0382(6) Uani 1 1 d . . . . .
O10 O 0.70744(8) 0.90258(9) 0.46351(6) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.23273(9) 0.70261(9) 0.23878(6) 0.0383(6) Uani 1 1 d . . . . .
H1A H 0.236179 0.717040 0.261160 0.057 Uiso 1 1 d DR U . . .
H1B H 0.200458 0.707477 0.232811 0.057 Uiso 1 1 d R U . . .
O9 O 0.78919(14) 0.96382(18) 0.500000 0.0592(12) Uani 1 2 d S T P . .
H9A H 0.803903 0.942294 0.514267 0.089 Uiso 0.5 1 d R U P . .
H9B H 0.796693 0.993876 0.507954 0.089 Uiso 0.5 1 d R U P . .
O12 O 0.46874(14) 1.0761(2) 0.500000 0.0720(15) Uani 1 2 d S T P . .
H12A H 0.488321 1.079767 0.517910 0.108 Uiso 0.5 1 d R U P . .
H12B H 0.488321 1.079767 0.482090 0.108 Uiso 0.5 1 d R U P . .
O4 O 0.57756(13) 0.62637(11) 0.11251(9) 0.0659(9) Uani 1 1 d . . . . .
H4A H 0.588812 0.631611 0.091256 0.099 Uiso 1 1 d R U . . .
H4B H 0.546552 0.637212 0.111766 0.099 Uiso 1 1 d R U . . .
C7 C 0.47066(12) 0.68447(13) 0.20882(10) 0.0293(7) Uani 1 1 d . . . . .
C26 C 0.27738(12) 0.88107(11) 0.36021(8) 0.0265(7) Uani 1 1 d . . . . .
C25 C 0.32167(12) 0.89704(12) 0.38134(9) 0.0295(7) Uani 1 1 d . . . . .
C27 C 0.31434(12) 0.93187(12) 0.40746(9) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.59781(12) 0.79358(15) 0.34887(9) 0.0514(10) Uani 1 1 d . . . . .
N4 N 0.52874(11) 0.83645(13) 0.37147(9) 0.0466(9) Uani 1 1 d . . . . .
C8 C 0.56098(11) 0.70521(11) 0.20707(9) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.51101(12) 0.70827(13) 0.22423(9) 0.0310(7) Uani 1 1 d . . . . .
C17 C 0.72671(12) 0.81812(13) 0.37492(9) 0.0304(7) Uani 1 1 d . . . . .
C18 C 0.77751(11) 0.80949(12) 0.35907(8) 0.0275(7) Uani 1 1 d . . . . .
N5 N 0.45886(12) 0.87661(15) 0.39027(10) 0.0536(10) Uani 1 1 d . . . . .
C16 C 0.72140(12) 0.84430(13) 0.40582(9) 0.0302(7) Uani 1 1 d . . . . .
C2 C 0.42338(12) 0.68932(13) 0.22289(9) 0.0318(7) Uani 1 1 d . . . . .
C21 C 0.35486(12) 0.94807(13) 0.42674(9) 0.0307(7) Uani 1 1 d . . . . .
C19 C 0.68507(13) 0.80184(14) 0.35692(10) 0.0361(8) Uani 1 1 d . . . . .
N2 N 0.52347(11) 0.78163(14) 0.32244(9) 0.0516(9) Uani 1 1 d . . . . .
C14 C 0.67368(12) 0.85370(13) 0.41862(9) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.36893(13) 0.87767(14) 0.37447(9) 0.0357(8) Uani 1 1 d . . . . .
C22 C 0.40196(13) 0.92882(15) 0.42032(10) 0.0375(8) Uani 1 1 d . . . . .
N6 N 0.45016(11) 0.82112(16) 0.34433(10) 0.0600(11) Uani 1 1 d . . . . .
C1 C 0.37889(11) 0.66751(12) 0.20510(9) 0.0279(7) Uani 1 1 d . . . . .
C12 C 0.63700(13) 0.81146(15) 0.36963(10) 0.0388(9) Uani 1 1 d . . . . .
C13 C 0.63131(13) 0.83737(15) 0.40074(10) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.41665(13) 0.71709(16) 0.25277(10) 0.0420(9) Uani 1 1 d . . . . .
C15 C 0.66839(12) 0.88418(12) 0.45106(8) 0.0285(7) Uani 1 1 d . . . . .
C20 C 0.34833(12) 0.98717(13) 0.45392(8) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.40945(13) 0.89338(15) 0.39431(10) 0.0403(9) Uani 1 1 d . . . . .
C5 C 0.50443(13) 0.73631(15) 0.25436(11) 0.0415(9) Uani 1 1 d . . . . .
N1 N 0.44532(12) 0.76941(19) 0.29820(11) 0.0764(15) Uani 1 1 d . . . . .
H1 H 0.413138 0.774469 0.301414 0.092 Uiso 1 1 calc R U . . .
C4 C 0.45685(13) 0.74032(17) 0.26894(11) 0.0492(11) Uani 1 1 d . . . . .
O24 O 0.52282(14) 0.95289(18) 0.43030(11) 0.1054(15) Uani 1 1 d . . . . .
H24A H 0.552426 0.965941 0.432534 0.158 Uiso 1 1 d R U . . .
H24B H 0.522736 0.927731 0.444504 0.158 Uiso 1 1 d R U . . .
C11 C 0.54816(13) 0.80529(16) 0.34823(10) 0.0447(10) Uani 1 1 d . . . . .
C10 C 0.47913(14) 0.84314(17) 0.36749(11) 0.0480(10) Uani 1 1 d . . . . .
O25 O 0.2164(3) 0.9303(3) 0.500000 0.092(2) Uani 0.75 2 d S T P . .
H25A H 0.218727 0.922405 0.478130 0.138 Uiso 0.375 1 d R U P . .
H25B H 0.237517 0.910675 0.510400 0.138 Uiso 0.375 1 d R U P . .
C9 C 0.47494(14) 0.79097(19) 0.32228(11) 0.0557(12) Uani 1 1 d . . . . .
O21 O 0.64428(19) 0.7234(2) 0.29269(12) 0.131(2) Uani 1 1 d . . . . .
H21A H 0.669896 0.704135 0.296263 0.197 Uiso 1 1 d R U . . .
H21B H 0.646066 0.731425 0.270803 0.197 Uiso 1 1 d R U . . .
O19 O 0.4666(2) 0.6324(3) 0.11772(16) 0.121(2) Uani 0.75 1 d . . P . .
H19A H 0.461755 0.625209 0.139538 0.181 Uiso 0.75 1 d R U P . .
H19B H 0.439145 0.647240 0.111278 0.181 Uiso 0.75 1 d R U P . .
O26 O 0.1763(3) 0.8802(3) 0.44283(16) 0.083(2) Uani 0.5 1 d . . P . .
H26A H 0.157002 0.897418 0.456594 0.124 Uiso 0.5 1 d R U P . .
H26B H 0.207182 0.883148 0.449604 0.124 Uiso 0.5 1 d R U P . .
O28 O 0.3292(2) 0.7477(3) 0.31343(16) 0.120(2) Uani 0.75 1 d . . P . .
H28A H 0.327990 0.784337 0.311769 0.179 Uiso 0.75 1 d R U P . .
H28B H 0.299760 0.739297 0.305939 0.179 Uiso 0.75 1 d R U P . .
O27 O 0.3560(2) 0.8403(3) 0.28149(18) 0.073(2) Uani 0.5 1 d . . P . .
H27A H 0.344392 0.810599 0.285683 0.109 Uiso 0.5 1 d R U P . .
H27B H 0.340062 0.859709 0.295883 0.109 Uiso 0.5 1 d R U P . .
H24 H 0.3733(13) 0.8545(13) 0.3561(9) 0.030(9) Uiso 1 1 d . . . . .
H22 H 0.4280(14) 0.9387(14) 0.4380(10) 0.043(11) Uiso 1 1 d . . . . .
H27 H 0.2820(14) 0.9447(13) 0.4122(9) 0.030(9) Uiso 1 1 d . . . . .
H19 H 0.6889(14) 0.7853(14) 0.3356(10) 0.038(10) Uiso 1 1 d . . . . .
H16 H 0.7498(15) 0.8574(14) 0.4177(10) 0.043(11) Uiso 1 1 d . . . . .
H13 H 0.5983(16) 0.8441(15) 0.4098(11) 0.050(12) Uiso 1 1 d . . . . .
H3A H 0.3848(16) 0.7215(15) 0.2640(11) 0.051(12) Uiso 1 1 d . . . . .
H5A H 0.5304(15) 0.7488(14) 0.2667(10) 0.044(11) Uiso 1 1 d . . . . .
H5 H 0.4787(16) 0.8885(16) 0.4038(11) 0.047(12) Uiso 1 1 d . . . . .
H7 H 0.4776(13) 0.6695(13) 0.1898(10) 0.030(10) Uiso 1 1 d . . . . .
H3 H 0.6048(15) 0.7754(15) 0.3332(11) 0.043(12) Uiso 1 1 d . . . . .
O18 O 0.4556(5) 0.5607(5) 0.1615(4) 0.079(4) Uani 0.25 1 d . . P . .
H18A H 0.444455 0.530150 0.160559 0.119 Uiso 0.25 1 d R U P . .
H18B H 0.462765 0.568140 0.140019 0.119 Uiso 0.25 1 d R U P . .
O23 O 0.8045(16) 0.8505(17) 0.500000 0.129(15) Uani 0.16 2 d S TU P . .
H23A H 0.776368 0.864698 0.495000 0.194 Uiso 0.08 1 d R U P . .
H23B H 0.809268 0.823878 0.487400 0.194 Uiso 0.08 1 d R U P . .
O17 O 0.8352(5) 0.9212(3) 0.4418(4) 0.251(5) Uani 1 1 d G . . . .
H17A H 0.812938 0.944919 0.442908 0.376 Uiso 1 1 d G U . . .
H17B H 0.863652 0.936756 0.441003 0.376 Uiso 1 1 d G 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 Cu2 2.6027(5) 3_655 ?
Cu1 O16 1.969(2) 13_565 ?
Cu1 O6 1.960(2) 3_655 ?
Cu1 O7 1.944(2) 15_465 ?
Cu1 O2 1.947(2) . ?
Cu1 O1 2.228(2) . ?
Cu2 O5 1.945(2) . ?
Cu2 O8 1.958(2) 13_665 ?
Cu2 O3 1.954(2) 4_565 ?
Cu2 O15 1.950(2) 16_655 ?
Cu2 O4 2.179(3) . ?
Cu3 Cu4 2.5895(7) 9_676 ?
Cu3 O14 1.964(2) 2_675 ?
Cu3 O14 1.964(2) 9_676 ?
Cu3 O10 1.943(2) . ?
Cu3 O10 1.943(2) 10_556 ?
Cu3 O9 2.160(4) . ?
Cu4 O11 1.946(2) 2_675 ?
Cu4 O11 1.946(2) 9_676 ?
Cu4 O13 1.949(2) 10_556 ?
Cu4 O13 1.949(2) . ?
Cu4 O12 2.233(4) . ?
O16 C26 1.263(4) . ?
O6 C8 1.261(4) . ?
O5 C8 1.254(4) . ?
O8 C18 1.258(4) . ?
O3 C1 1.259(4) . ?
O7 C18 1.254(4) . ?
O11 C15 1.265(4) . ?
O15 C26 1.255(4) . ?
O2 C1 1.259(4) . ?
O13 C20 1.264(4) . ?
O14 C20 1.256(4) . ?
O10 C15 1.250(4) . ?
O1 H1A 0.9470 . ?
O1 H1B 0.9026 . ?
O9 H9A 0.8870 . ?
O9 H9A 0.89(7) 10_556 ?
O9 H9B 0.88(5) 10_556 ?
O9 H9B 0.8832 . ?
O12 H12A 0.8701 . ?
O12 H12B 0.8701 . ?
O4 H4A 0.8813 . ?
O4 H4B 0.8792 . ?
C7 C6 1.386(5) . ?
C7 C2 1.382(5) . ?
C7 H7 0.85(4) . ?
C26 C25 1.498(4) . ?
C25 C27 1.383(5) . ?
C25 C24 1.392(5) . ?
C27 C21 1.383(5) . ?
C27 H27 0.95(4) . ?
N3 C12 1.401(5) . ?
N3 C11 1.365(5) . ?
N3 H3 0.80(4) . ?
N4 C11 1.327(5) . ?
N4 C10 1.348(5) . ?
C8 C6 1.493(4) . ?
C6 C5 1.390(5) . ?
C17 C18 1.507(4) . ?
C17 C16 1.386(5) . ?
C17 C19 1.381(5) . ?
N5 C23 1.404(5) . ?
N5 C10 1.364(5) . ?
N5 H5 0.81(4) . ?
C16 C14 1.391(5) . ?
C16 H16 0.95(4) . ?
C2 C1 1.491(4) . ?
C2 C3 1.379(5) . ?
C21 C22 1.383(5) . ?
C21 C20 1.488(4) . ?
C19 C12 1.399(5) . ?
C19 H19 0.94(4) . ?
N2 C11 1.349(5) . ?
N2 C9 1.322(5) . ?
C14 C13 1.395(5) . ?
C14 C15 1.496(4) . ?
C24 C23 1.390(5) . ?
C24 H24 0.95(4) . ?
C22 C23 1.392(5) . ?
C22 H22 1.01(4) . ?
N6 C10 1.319(5) . ?
N6 C9 1.345(5) . ?
C12 C13 1.390(5) . ?
C13 H13 0.97(4) . ?
C3 C4 1.389(5) . ?
C3 H3A 0.96(4) . ?
C5 C4 1.395(5) . ?
C5 H5A 0.90(4) . ?
N1 H1 0.8800 . ?
N1 C4 1.402(5) . ?
N1 C9 1.348(5) . ?
O24 H24A 0.8698 . ?
O24 H24B 0.8664 . ?
O25 H25A 0.8688 . ?
O25 H25A 0.8689 10_556 ?
O25 H25B 0.8693 . ?
O25 H25B 0.8692 10_556 ?
O21 H21A 0.8680 . ?
O21 H21B 0.8694 . ?
O19 H19A 0.8697 . ?
O19 H19B 0.8698 . ?
O26 H26A 0.8705 . ?
O26 H26B 0.8707 . ?
O28 H28A 0.9825 . ?
O28 H28B 0.8693 . ?
O27 H27A 0.8691 . ?
O27 H27B 0.8696 . ?
O18 H18A 0.8711 . ?
O18 H18B 0.8694 . ?
O23 H23A 0.8636 10_556 ?
O23 H23A 0.8636 . ?
O23 H23B 0.8706 10_556 ?
O23 H23B 0.8706 . ?
O17 H17A 0.8709 . ?
O17 H17B 0.8695 . ?

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
O16 Cu1 Cu2 87.02(6) 13_565 3_655 ?
O16 Cu1 O1 99.09(9) 13_565 . ?
O6 Cu1 Cu2 87.78(6) 3_655 3_655 ?
O6 Cu1 O16 90.39(10) 3_655 13_565 ?
O6 Cu1 O1 94.77(9) 3_655 . ?
O7 Cu1 Cu2 82.51(7) 15_465 3_655 ?
O7 Cu1 O16 89.68(10) 15_465 13_565 ?
O7 Cu1 O6 170.27(9) 15_465 3_655 ?
O7 Cu1 O2 89.15(11) 15_465 . ?
O7 Cu1 O1 94.82(9) 15_465 . ?
O2 Cu1 Cu2 82.94(7) . 3_655 ?
O2 Cu1 O16 169.97(9) . 13_565 ?
O2 Cu1 O6 89.09(10) . 3_655 ?
O2 Cu1 O1 90.93(9) . . ?
O1 Cu1 Cu2 173.34(6) . 3_655 ?
O5 Cu2 Cu1 81.28(7) . 4_565 ?
O5 Cu2 O8 167.97(9) . 13_665 ?
O5 Cu2 O3 90.62(11) . 4_565 ?
O5 Cu2 O15 90.10(11) . 16_655 ?
O5 Cu2 O4 92.27(12) . . ?
O8 Cu2 Cu1 86.74(7) 13_665 4_565 ?
O8 Cu2 O4 99.74(12) 13_665 . ?
O3 Cu2 Cu1 86.19(7) 4_565 4_565 ?
O3 Cu2 O8 87.52(10) 4_565 13_665 ?
O3 Cu2 O4 95.87(11) 4_565 . ?
O15 Cu2 Cu1 82.04(7) 16_655 4_565 ?
O15 Cu2 O8 89.28(11) 16_655 13_665 ?
O15 Cu2 O3 167.96(10) 16_655 4_565 ?
O15 Cu2 O4 96.12(11) 16_655 . ?
O4 Cu2 Cu1 173.26(10) . 4_565 ?
O14 Cu3 Cu4 84.86(7) 2_675 9_676 ?
O14 Cu3 Cu4 84.86(7) 9_676 9_676 ?
O14 Cu3 O14 87.39(16) 9_676 2_675 ?
O14 Cu3 O9 95.45(11) 9_676 . ?
O14 Cu3 O9 95.45(11) 2_675 . ?
O10 Cu3 Cu4 82.94(7) . 9_676 ?
O10 Cu3 Cu4 82.94(7) 10_556 9_676 ?
O10 Cu3 O14 167.50(10) . 9_676 ?
O10 Cu3 O14 88.81(11) 10_556 9_676 ?
O10 Cu3 O14 88.81(11) . 2_675 ?
O10 Cu3 O14 167.50(10) 10_556 2_675 ?
O10 Cu3 O10 92.39(16) . 10_556 ?
O10 Cu3 O9 96.76(11) . . ?
O10 Cu3 O9 96.76(11) 10_556 . ?
O9 Cu3 Cu4 179.57(13) . 9_676 ?
O11 Cu4 Cu3 86.58(7) 2_675 9_676 ?
O11 Cu4 Cu3 86.58(7) 9_676 9_676 ?
O11 Cu4 O11 94.22(16) 9_676 2_675 ?
O11 Cu4 O13 87.76(11) 9_676 10_556 ?
O11 Cu4 O13 87.76(11) 2_675 . ?
O11 Cu4 O13 170.93(10) 9_676 . ?
O11 Cu4 O13 170.93(10) 2_675 10_556 ?
O11 Cu4 O12 91.96(12) 9_676 . ?
O11 Cu4 O12 91.96(12) 2_675 . ?
O13 Cu4 Cu3 84.71(7) . 9_676 ?
O13 Cu4 Cu3 84.70(7) 10_556 9_676 ?
O13 Cu4 O13 88.95(16) 10_556 . ?
O13 Cu4 O12 96.83(12) 10_556 . ?
O13 Cu4 O12 96.82(12) . . ?
O12 Cu4 Cu3 177.84(15) . 9_676 ?
C26 O16 Cu1 119.6(2) . 13_565 ?
C8 O6 Cu1 118.6(2) . 4_565 ?
C8 O5 Cu2 127.0(2) . . ?
C18 O8 Cu2 119.2(2) . 13_665 ?
C1 O3 Cu2 120.4(2) . 3_655 ?
C18 O7 Cu1 125.0(2) . 16_655 ?
C15 O11 Cu4 120.0(2) . 9_676 ?
C26 O15 Cu2 126.6(2) . 15_465 ?
C1 O2 Cu1 124.3(2) . . ?
C20 O13 Cu4 123.2(2) . . ?
C20 O14 Cu3 122.4(2) . 9_676 ?
C15 O10 Cu3 124.6(2) . . ?
Cu1 O1 H1A 144.2 . . ?
Cu1 O1 H1B 110.4 . . ?
H1A O1 H1B 105.4 . . ?
Cu3 O9 H9A 110.6 . . ?
Cu3 O9 H9A 110.6(17) . 10_556 ?
Cu3 O9 H9B 110.4(11) . 10_556 ?
Cu3 O9 H9B 110.4 . . ?
H9A O9 H9A 76.3 . 10_556 ?
H9A O9 H9B 106.0 10_556 10_556 ?
H9A O9 H9B 106.0 . . ?
H9A O9 H9B 134.7 . 10_556 ?
H9B O9 H9A 134.7 . 10_556 ?
H9B O9 H9B 40.5 . 10_556 ?
Cu4 O12 H12A 127.7 . . ?
Cu4 O12 H12B 127.7 . . ?
H12A O12 H12B 104.5 . . ?
Cu2 O4 H4A 109.7 . . ?
Cu2 O4 H4B 109.9 . . ?
H4A O4 H4B 103.9 . . ?
C6 C7 H7 114(2) . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 125(2) . . ?
O16 C26 C25 119.0(3) . . ?
O15 C26 O16 124.8(3) . . ?
O15 C26 C25 116.2(3) . . ?
C27 C25 C26 118.2(3) . . ?
C27 C25 C24 121.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C25 C27 H27 121(2) . . ?
C21 C27 C25 119.3(3) . . ?
C21 C27 H27 120(2) . . ?
C12 N3 H3 118(3) . . ?
C11 N3 C12 131.3(3) . . ?
C11 N3 H3 111(3) . . ?
C11 N4 C10 113.1(3) . . ?
O6 C8 C6 118.7(3) . . ?
O5 C8 O6 125.2(3) . . ?
O5 C8 C6 116.1(3) . . ?
C7 C6 C8 118.9(3) . . ?
C7 C6 C5 120.3(3) . . ?
C5 C6 C8 120.7(3) . . ?
C16 C17 C18 121.1(3) . . ?
C19 C17 C18 118.5(3) . . ?
C19 C17 C16 120.4(3) . . ?
O8 C18 C17 117.2(3) . . ?
O7 C18 O8 126.1(3) . . ?
O7 C18 C17 116.7(3) . . ?
C23 N5 H5 115(3) . . ?
C10 N5 C23 130.9(3) . . ?
C10 N5 H5 114(3) . . ?
C17 C16 C14 119.2(3) . . ?
C17 C16 H16 121(2) . . ?
C14 C16 H16 120(2) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 119.2(3) . . ?
C27 C21 C22 120.1(3) . . ?
C27 C21 C20 120.3(3) . . ?
C22 C21 C20 119.6(3) . . ?
C17 C19 C12 120.6(3) . . ?
C17 C19 H19 120(2) . . ?
C12 C19 H19 119(2) . . ?
C9 N2 C11 113.3(3) . . ?
C16 C14 C13 121.0(3) . . ?
C16 C14 C15 118.7(3) . . ?
C13 C14 C15 120.3(3) . . ?
C25 C24 H24 120(2) . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 121(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 114(2) . . ?
C23 C22 H22 124(2) . . ?
C10 N6 C9 113.8(3) . . ?
O3 C1 C2 117.7(3) . . ?
O2 C1 O3 125.4(3) . . ?
O2 C1 C2 116.8(3) . . ?
C19 C12 N3 115.2(3) . . ?
C13 C12 N3 125.3(3) . . ?
C13 C12 C19 119.5(3) . . ?
C14 C13 H13 120(2) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120(2) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 124(2) . . ?
C4 C3 H3A 116(2) . . ?
O11 C15 C14 117.5(3) . . ?
O10 C15 O11 125.4(3) . . ?
O10 C15 C14 117.0(3) . . ?
O13 C20 C21 117.0(3) . . ?
O14 C20 O13 124.9(3) . . ?
O14 C20 C21 118.1(3) . . ?
C24 C23 N5 125.2(3) . . ?
C24 C23 C22 119.2(3) . . ?
C22 C23 N5 115.6(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 122(3) . . ?
C4 C5 H5A 118(3) . . ?
C4 N1 H1 114.4 . . ?
C9 N1 H1 114.4 . . ?
C9 N1 C4 131.2(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 N1 115.9(3) . . ?
C5 C4 N1 124.5(3) . . ?
H24A O24 H24B 104.6 . . ?
N4 C11 N3 120.9(3) . . ?
N4 C11 N2 126.7(3) . . ?
N2 C11 N3 112.5(3) . . ?
N4 C10 N5 113.9(3) . . ?
N6 C10 N4 126.6(3) . . ?
N6 C10 N5 119.5(3) . . ?
H25A O25 H25A 150.6 . 10_556 ?
H25A O25 H25B 104.5 . . ?
H25A O25 H25B 50.3 . 10_556 ?
H25A O25 H25B 104.5 10_556 10_556 ?
H25B O25 H25A 50.3 . 10_556 ?
H25B O25 H25B 54.7 . 10_556 ?
N2 C9 N6 126.5(4) . . ?
N2 C9 N1 120.0(3) . . ?
N6 C9 N1 113.5(3) . . ?
H21A O21 H21B 104.8 . . ?
H19A O19 H19B 104.5 . . ?
H26A O26 H26B 109.4 . . ?
H28A O28 H28B 101.9 . . ?
H27A O27 H27B 104.6 . . ?
H18A O18 H18B 104.6 . . ?
H23A O23 H23A 25.7 . 10_556 ?
H23A O23 H23B 127.7 . 10_556 ?
H23A O23 H23B 111.4 10_556 10_556 ?
H23A O23 H23B 111.4 . . ?
H23B O23 H23A 127.7 . 10_556 ?
H23B O23 H23B 67.6 . 10_556 ?
H17A O17 H17B 104.5 . . ?

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 O16 C26 O15 1.8(4) 13_565 . . . ?
Cu1 O16 C26 C25 -177.5(2) 13_565 . . . ?
Cu1 O6 C8 O5 1.0(5) 4_565 . . . ?
Cu1 O6 C8 C6 -178.1(2) 4_565 . . . ?
Cu1 O7 C18 O8 -7.0(5) 16_655 . . . ?
Cu1 O7 C18 C17 171.9(2) 16_655 . . . ?
Cu1 O2 C1 O3 -11.0(5) . . . . ?
Cu1 O2 C1 C2 167.5(2) . . . . ?
Cu2 O5 C8 O6 -4.2(5) . . . . ?
Cu2 O5 C8 C6 174.9(2) . . . . ?
Cu2 O8 C18 O7 8.8(5) 13_665 . . . ?
Cu2 O8 C18 C17 -170.1(2) 13_665 . . . ?
Cu2 O3 C1 O2 5.2(5) 3_655 . . . ?
Cu2 O3 C1 C2 -173.3(2) 3_655 . . . ?
Cu2 O15 C26 O16 0.0(5) 15_465 . . . ?
Cu2 O15 C26 C25 179.3(2) 15_465 . . . ?
Cu3 O14 C20 O13 0.8(5) 9_676 . . . ?
Cu3 O14 C20 C21 -179.2(2) 9_676 . . . ?
Cu3 O10 C15 O11 -8.9(5) . . . . ?
Cu3 O10 C15 C14 168.3(2) . . . . ?
Cu4 O11 C15 O10 7.8(5) 9_676 . . . ?
Cu4 O11 C15 C14 -169.5(2) 9_676 . . . ?
Cu4 O13 C20 O14 0.2(5) . . . . ?
Cu4 O13 C20 C21 -179.7(2) . . . . ?
O16 C26 C25 C27 166.8(3) . . . . ?
O16 C26 C25 C24 -12.4(5) . . . . ?
O6 C8 C6 C7 176.0(3) . . . . ?
O6 C8 C6 C5 -1.2(5) . . . . ?
O5 C8 C6 C7 -3.2(5) . . . . ?
O5 C8 C6 C5 179.6(3) . . . . ?
O15 C26 C25 C27 -12.6(5) . . . . ?
O15 C26 C25 C24 168.2(3) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
C7 C2 C1 O3 0.8(5) . . . . ?
C7 C2 C1 O2 -177.8(3) . . . . ?
C7 C2 C3 C4 0.0(6) . . . . ?
C26 C25 C27 C21 -178.5(3) . . . . ?
C26 C25 C24 C23 179.6(3) . . . . ?
C25 C27 C21 C22 -1.2(5) . . . . ?
C25 C27 C21 C20 177.3(3) . . . . ?
C25 C24 C23 N5 179.5(4) . . . . ?
C25 C24 C23 C22 -1.0(6) . . . . ?
C27 C25 C24 C23 0.3(6) . . . . ?
C27 C21 C22 C23 0.6(6) . . . . ?
C27 C21 C20 O13 -163.0(3) . . . . ?
C27 C21 C20 O14 17.1(5) . . . . ?
N3 C12 C13 C14 -179.1(4) . . . . ?
C8 C6 C5 C4 177.1(4) . . . . ?
C6 C7 C2 C1 174.9(3) . . . . ?
C6 C7 C2 C3 -1.4(6) . . . . ?
C6 C5 C4 C3 -1.3(7) . . . . ?
C6 C5 C4 N1 -176.8(5) . . . . ?
C17 C16 C14 C13 -0.3(5) . . . . ?
C17 C16 C14 C15 -177.0(3) . . . . ?
C17 C19 C12 N3 179.3(4) . . . . ?
C17 C19 C12 C13 -0.4(6) . . . . ?
C18 C17 C16 C14 176.7(3) . . . . ?
C18 C17 C19 C12 -176.4(3) . . . . ?
C16 C17 C18 O8 -4.7(5) . . . . ?
C16 C17 C18 O7 176.3(3) . . . . ?
C16 C17 C19 C12 -0.1(6) . . . . ?
C16 C14 C13 C12 -0.2(6) . . . . ?
C16 C14 C15 O11 -177.6(3) . . . . ?
C16 C14 C15 O10 5.0(5) . . . . ?
C2 C7 C6 C8 -175.8(3) . . . . ?
C2 C7 C6 C5 1.4(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C2 C3 C4 N1 177.2(4) . . . . ?
C21 C22 C23 N5 -179.9(4) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C19 C17 C18 O8 171.6(3) . . . . ?
C19 C17 C18 O7 -7.4(5) . . . . ?
C19 C17 C16 C14 0.4(5) . . . . ?
C19 C12 C13 C14 0.5(6) . . . . ?
C24 C25 C27 C21 0.8(5) . . . . ?
C22 C21 C20 O13 15.6(5) . . . . ?
C22 C21 C20 O14 -164.4(3) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C12 N3 C11 N4 -4.7(8) . . . . ?
C12 N3 C11 N2 175.9(5) . . . . ?
C13 C14 C15 O11 5.7(5) . . . . ?
C13 C14 C15 O10 -171.8(3) . . . . ?
C3 C2 C1 O3 177.2(3) . . . . ?
C3 C2 C1 O2 -1.5(5) . . . . ?
C15 C14 C13 C12 176.5(3) . . . . ?
C20 C21 C22 C23 -177.9(4) . . . . ?
C23 N5 C10 N4 180.0(5) . . . . ?
C23 N5 C10 N6 0.3(8) . . . . ?
C4 N1 C9 N2 -7.3(10) . . . . ?
C4 N1 C9 N6 172.5(6) . . . . ?
C11 N3 C12 C19 -162.7(5) . . . . ?
C11 N3 C12 C13 16.9(8) . . . . ?
C11 N4 C10 N5 -177.5(4) . . . . ?
C11 N4 C10 N6 2.2(7) . . . . ?
C11 N2 C9 N6 1.0(8) . . . . ?
C11 N2 C9 N1 -179.2(5) . . . . ?
C10 N4 C11 N3 -178.8(4) . . . . ?
C10 N4 C11 N2 0.5(7) . . . . ?
C10 N5 C23 C24 0.3(8) . . . . ?
C10 N5 C23 C22 -179.2(5) . . . . ?
C10 N6 C9 N2 1.1(8) . . . . ?
C10 N6 C9 N1 -178.7(5) . . . . ?
C9 N2 C11 N3 177.5(4) . . . . ?
C9 N2 C11 N4 -1.9(7) . . . . ?
C9 N6 C10 N4 -2.9(8) . . . . ?
C9 N6 C10 N5 176.8(5) . . . . ?
C9 N1 C4 C3 169.8(6) . . . . ?
C9 N1 C4 C5 -14.5(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
