# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ZJNU-9
_database_code_depnum_ccdc_archive 'CCDC 2016107'
loop_
_audit_author_name
_audit_author_address
'Yabing He'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cu4L2(H2O)4(DMF)].5.5DMF.H2O'
_chemical_formula_sum            'C51.50 H67.50 Cu4 N6.50 O27.50'
_chemical_formula_weight         1471.78

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   19.3334(10)
_cell_length_b                   25.6921(12)
_cell_length_c                   15.8595(13)
_cell_angle_alpha                90
_cell_angle_beta                 123.080(2)
_cell_angle_gamma                90
_cell_volume                     6600.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28259
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            bule
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             3032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.356
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28259
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.642
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7683
_reflns_number_gt                6945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7683
_refine_ls_number_parameters     312
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22853(2) 0.20434(2) 0.95349(2) 0.01343(15) Uani 1 1 d . . . . .
Cu2 Cu 0.48308(4) 0.5000 0.88272(4) 0.02583(17) Uani 1 2 d S T P . .
Cu3 Cu 0.41985(3) 0.0000 0.43532(3) 0.01148(15) Uani 1 2 d S T P . .
O1 O 0.29387(13) 0.22861(8) 0.90116(16) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.32779(13) 0.30697(8) 0.97581(15) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.47096(19) 0.42706(9) 0.8849(2) 0.0391(6) Uani 1 1 d . . . . .
O4 O 0.53116(14) 0.40167(8) 0.80565(18) 0.0280(5) Uani 1 1 d . . . . .
O5 O 0.63305(13) 0.25402(8) 0.85149(15) 0.0226(4) Uani 1 1 d . . . . .
O6 O 0.66853(13) 0.17700(8) 0.92957(15) 0.0259(5) Uani 1 1 d . . . . .
O7 O 0.55567(12) 0.05414(8) 0.63157(15) 0.0231(4) Uani 1 1 d . . . . .
O8 O 0.41840(13) 0.05389(8) 0.52215(15) 0.0239(4) Uani 1 1 d . . . . .
O9 O 0.30044(19) 0.42175(12) 0.6623(3) 0.0620(9) Uani 1 1 d . . . . .
O10 O 0.5860(2) 0.5000 1.0170(3) 0.0458(9) Uani 1 2 d DS T P . .
O1W O 0.18555(15) 0.13486(9) 0.86601(19) 0.0333(5) Uani 1 1 d . . . . .
H1WB H 0.2183 0.1099 0.8986 0.040 Uiso 1 1 d R U . . .
H1WC H 0.1842 0.1390 0.8119 0.040 Uiso 1 1 d R U . . .
O2W O 0.4090(2) 0.5000 0.7339(3) 0.0455(9) Uani 1 2 d S T P . .
H3WA H 0.4183 0.4732 0.7101 0.055 Uiso 1 1 d R U . . .
O3W O 0.29014(17) 0.0000 0.3260(2) 0.0257(6) Uani 1 2 d S T P . .
H4WA H 0.2790 -0.0221 0.2804 0.031 Uiso 1 1 d R U . . .
N1 N 0.24586(19) 0.34049(13) 0.6309(2) 0.0401(7) Uani 1 1 d . . . . .
N2 N 0.7232(3) 0.5000 1.0817(4) 0.0536(13) Uani 1 2 d DS T P . .
C1 C 0.38364(16) 0.28127(10) 0.88215(18) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.41489(17) 0.33053(10) 0.88622(18) 0.0162(5) Uani 1 1 d . . . . .
H2A H 0.4047 0.3583 0.9175 0.019 Uiso 1 1 calc R U . . .
C3 C 0.46114(16) 0.33907(10) 0.84455(19) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.47802(17) 0.29779(10) 0.8009(2) 0.0173(5) Uani 1 1 d . . . . .
H4A H 0.5095 0.3039 0.7722 0.021 Uiso 1 1 calc R U . . .
C5 C 0.44936(17) 0.24807(11) 0.79906(19) 0.0175(5) Uani 1 1 d . . . . .
C6 C 0.40047(16) 0.24013(10) 0.83847(19) 0.0170(5) Uani 1 1 d . . . . .
H6A H 0.3787 0.2065 0.8354 0.020 Uiso 1 1 calc R U . . .
C7 C 0.33087(16) 0.27152(11) 0.92293(19) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.49130(18) 0.39308(10) 0.8445(2) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.46231(17) 0.20257(10) 0.7500(2) 0.0161(5) Uani 1 1 d . . . . .
C10 C 0.53983(16) 0.18355(10) 0.77757(19) 0.0175(5) Uani 1 1 d . . . . .
C11 C 0.54587(16) 0.13968(10) 0.7313(2) 0.0178(5) Uani 1 1 d . . . . .
H11A H 0.5989 0.1263 0.7528 0.021 Uiso 1 1 calc R U . . .
C12 C 0.47594(16) 0.11485(11) 0.65388(19) 0.0176(5) Uani 1 1 d . . . . .
C13 C 0.39823(17) 0.13293(11) 0.6271(2) 0.0213(6) Uani 1 1 d . . . . .
H13A H 0.3497 0.1160 0.5754 0.026 Uiso 1 1 calc R U . . .
C14 C 0.39192(17) 0.17552(12) 0.6760(2) 0.0232(6) Uani 1 1 d . . . . .
H14A H 0.3390 0.1866 0.6592 0.028 Uiso 1 1 calc R U . . .
C15 C 0.62016(17) 0.20701(10) 0.8603(2) 0.0174(5) Uani 1 1 d . . . . .
C16 C 0.48368(17) 0.07058(10) 0.59865(19) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.2939(3) 0.3772(2) 0.6309(4) 0.0654(7) Uani 1 1 d . . . . .
H17A H 0.3261 0.3683 0.6043 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1955(3) 0.3515(2) 0.6698(4) 0.0654(7) Uani 1 1 d . . . . .
H18A H 0.1655 0.3196 0.6640 0.098 Uiso 1 1 d R U . . .
H18B H 0.2300 0.3619 0.7406 0.098 Uiso 1 1 d R U . . .
H18C H 0.1560 0.3793 0.6307 0.098 Uiso 1 1 d R U . . .
C19 C 0.2420(3) 0.2893(2) 0.5919(4) 0.0654(7) Uani 1 1 d . . . . .
H19A H 0.2041 0.2675 0.5995 0.098 Uiso 1 1 d R U . . .
H19B H 0.2215 0.2925 0.5204 0.098 Uiso 1 1 d R U . . .
H19C H 0.2969 0.2733 0.6279 0.098 Uiso 1 1 d R U . . .
C20 C 0.6460(4) 0.5000 1.0335(5) 0.0654(7) Uani 1 2 d DS T P . .
H20A H 0.6342 0.5000 0.9670 0.078 Uiso 1 2 calc R U P . .
C21 C 0.7432(6) 0.4473(4) 1.1097(7) 0.0654(7) Uani 0.5 1 d D . P . .
H21A H 0.7167 0.4140 1.0967 0.098 Uiso 0.5 1 d R U P . .
H21B H 0.8020 0.4426 1.1473 0.098 Uiso 0.5 1 d R U P . .
H21C H 0.7288 0.4684 1.1479 0.098 Uiso 0.5 1 d R U P . .
C22 C 0.7878(6) 0.5395(4) 1.1030(7) 0.0654(7) Uani 0.5 1 d D . P . .
H22A H 0.7452 0.5620 1.0536 0.098 Uiso 0.5 1 d R U P . .
H22B H 0.7961 0.5461 1.1675 0.098 Uiso 0.5 1 d R U P . .
H22C H 0.8382 0.5461 1.1066 0.098 Uiso 0.5 1 d R U P . .


_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 O1 1.954(2) . ?
Cu1 O2 1.965(2) 7_557 ?
Cu1 O6 1.966(2) 2_657 ?
Cu1 O5 1.977(2) 8_455 ?
Cu1 O1W 2.132(2) . ?
Cu1 Cu1 2.6522(6) 7_557 ?
Cu2 O3 1.891(2) . ?
Cu2 O3 1.891(2) 6_565 ?
Cu2 O2W 1.983(4) . ?
Cu2 O10 1.967(4) . ?
Cu3 O7 1.9578(19) 5_656 ?
Cu3 O7 1.9578(19) 2_656 ?
Cu3 O8 1.9636(19) . ?
Cu3 O8 1.9637(19) 6 ?
Cu3 O3W 2.133(3) . ?
Cu3 Cu3 2.6218(8) 5_656 ?
O1 C7 1.256(3) . ?
O2 C7 1.261(3) . ?
O2 Cu1 1.965(2) 7_557 ?
O3 C8 1.266(4) . ?
O4 C8 1.241(4) . ?
O5 C15 1.256(3) . ?
O5 Cu1 1.977(2) 8 ?
O6 C15 1.247(4) . ?
O6 Cu1 1.966(2) 2_657 ?
O7 C16 1.263(3) . ?
O7 Cu3 1.9577(19) 5_656 ?
O8 C16 1.256(3) . ?
O9 C17 1.227(6) . ?
O10 C20 1.042(7) . ?
O1W H1WB 0.8502 . ?
O1W H1WC 0.8501 . ?
O2W H3WA 0.8502 . ?
O3W H4WA 0.8499 . ?
N1 C17 1.325(7) . ?
N1 C19 1.437(6) . ?
N1 C18 1.435(6) . ?
N2 C20 1.251(8) . ?
N2 C22 1.498(11) 6_565 ?
N2 C22 1.498(11) . ?
N2 C21 1.410(9) 6_565 ?
N2 C21 1.410(9) . ?
C1 C6 1.396(4) . ?
C1 C2 1.389(4) . ?
C1 C7 1.498(3) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.399(4) . ?
C3 C8 1.505(4) . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.404(4) . ?
C5 C9 1.500(3) . ?
C6 H6A 0.9500 . ?
C9 C10 1.400(4) . ?
C9 C14 1.403(4) . ?
C10 C11 1.385(3) . ?
C10 C15 1.507(4) . ?
C11 C12 1.389(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.399(4) . ?
C12 C16 1.492(3) . ?
C13 C14 1.384(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9799 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9801 . ?
C19 H19C 0.9801 . ?
C20 H20A 0.9500 . ?
C21 C22 0.984(13) 6_565 ?
C21 C21 2.705(19) 6_565 ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C21 0.984(13) 6_565 ?
C22 H22A 0.9601 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9601 . ?

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
O1 Cu1 O2 167.89(9) . 7_557 ?
O1 Cu1 O6 87.62(10) . 2_657 ?
O2 Cu1 O6 89.99(9) 7_557 2_657 ?
O1 Cu1 O5 90.63(9) . 8_455 ?
O2 Cu1 O5 89.22(9) 7_557 8_455 ?
O6 Cu1 O5 167.83(9) 2_657 8_455 ?
O1 Cu1 O1W 95.94(9) . . ?
O2 Cu1 O1W 96.15(9) 7_557 . ?
O6 Cu1 O1W 98.58(9) 2_657 . ?
O5 Cu1 O1W 93.58(9) 8_455 . ?
O1 Cu1 Cu1 82.83(6) . 7_557 ?
O2 Cu1 Cu1 85.19(6) 7_557 7_557 ?
O6 Cu1 Cu1 86.73(6) 2_657 7_557 ?
O5 Cu1 Cu1 81.11(6) 8_455 7_557 ?
O1W Cu1 Cu1 174.52(8) . 7_557 ?
O3 Cu2 O3 164.50(17) . 6_565 ?
O3 Cu2 O2W 90.33(9) . . ?
O3 Cu2 O2W 90.33(9) 6_565 . ?
O3 Cu2 O10 92.42(9) . . ?
O3 Cu2 O10 92.42(9) 6_565 . ?
O2W Cu2 O10 159.32(17) . . ?
O7 Cu3 O7 90.55(13) 5_656 2_656 ?
O7 Cu3 O8 168.87(9) 5_656 . ?
O7 Cu3 O8 88.82(9) 2_656 . ?
O7 Cu3 O8 88.81(9) 5_656 6 ?
O7 Cu3 O8 168.87(9) 2_656 6 ?
O8 Cu3 O8 89.67(13) . 6 ?
O7 Cu3 O3W 94.83(8) 5_656 . ?
O7 Cu3 O3W 94.83(8) 2_656 . ?
O8 Cu3 O3W 96.30(9) . . ?
O8 Cu3 O3W 96.29(9) 6 . ?
O7 Cu3 Cu3 83.79(6) 5_656 5_656 ?
O7 Cu3 Cu3 83.79(6) 2_656 5_656 ?
O8 Cu3 Cu3 85.10(6) . 5_656 ?
O8 Cu3 Cu3 85.10(6) 6 5_656 ?
O3W Cu3 Cu3 178.03(9) . 5_656 ?
C7 O1 Cu1 124.53(17) . . ?
C7 O2 Cu1 120.98(18) . 7_557 ?
C8 O3 Cu2 126.7(2) . . ?
C15 O5 Cu1 125.63(19) . 8 ?
C15 O6 Cu1 119.77(18) . 2_657 ?
C16 O7 Cu3 123.47(17) . 5_656 ?
C16 O8 Cu3 121.79(18) . . ?
C20 O10 Cu2 127.0(5) . . ?
Cu1 O1W H1WB 109.9 . . ?
Cu1 O1W H1WC 109.7 . . ?
H1WB O1W H1WC 108.2 . . ?
Cu2 O2W H3WA 109.7 . . ?
Cu3 O3W H4WA 109.4 . . ?
C17 N1 C19 121.5(4) . . ?
C17 N1 C18 120.0(4) . . ?
C19 N1 C18 118.4(4) . . ?
C20 N2 C22 135.0(4) . 6_565 ?
C20 N2 C22 135.0(4) . . ?
C22 N2 C22 85.3(8) 6_565 . ?
C20 N2 C21 102.9(5) . 6_565 ?
C22 N2 C21 121.8(7) 6_565 6_565 ?
C22 N2 C21 39.4(5) . 6_565 ?
C20 N2 C21 102.9(5) . . ?
C22 N2 C21 39.4(5) 6_565 . ?
C22 N2 C21 121.8(7) . . ?
C21 N2 C21 147.1(9) 6_565 . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 C7 119.1(2) . . ?
C2 C1 C7 120.9(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 C8 120.2(2) . . ?
C2 C3 C8 119.7(2) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C9 123.5(2) . . ?
C6 C5 C9 117.5(2) . . ?
C1 C6 C5 120.5(2) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
O2 C7 O1 126.2(2) . . ?
O2 C7 C1 117.2(2) . . ?
O1 C7 C1 116.6(2) . . ?
O4 C8 O3 125.3(3) . . ?
O4 C8 C3 120.6(3) . . ?
O3 C8 C3 114.1(2) . . ?
C10 C9 C14 118.2(2) . . ?
C10 C9 C5 124.3(2) . . ?
C14 C9 C5 117.4(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 C15 116.2(2) . . ?
C9 C10 C15 123.5(2) . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C16 120.7(2) . . ?
C11 C12 C16 120.5(2) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
O5 C15 O6 126.4(3) . . ?
O5 C15 C10 117.4(2) . . ?
O6 C15 C10 116.1(2) . . ?
O8 C16 O7 125.8(2) . . ?
O8 C16 C12 117.2(2) . . ?
O7 C16 C12 117.0(2) . . ?
O9 C17 N1 125.5(5) . . ?
O9 C17 H17A 117.3 . . ?
N1 C17 H17A 117.3 . . ?
N1 C18 H18A 107.5 . . ?
N1 C18 H18B 110.4 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 110.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.7 . . ?
N1 C19 H19B 108.4 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 110.3 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 N2 161.3(8) . . ?
O10 C20 H20A 99.3 . . ?
N2 C20 H20A 99.3 . . ?
C22 C21 N2 75.1(10) 6_565 . ?
C22 C21 C21 69.9(9) 6_565 6_565 ?
N2 C21 C21 16.5(4) . 6_565 ?
C22 C21 H21A 132.7 6_565 . ?
N2 C21 H21A 139.9 . . ?
C21 C21 H21A 153.0 6_565 . ?
C22 C21 H21B 45.6 6_565 . ?
N2 C21 H21B 110.1 . . ?
C21 C21 H21B 97.2 6_565 . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 116.7 6_565 . ?
N2 C21 H21C 62.2 . . ?
C21 C21 H21C 55.7 6_565 . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 N2 65.5(8) 6_565 . ?
C21 C22 H22A 58.0 6_565 . ?
N2 C22 H22A 89.2 . . ?
C21 C22 H22B 58.1 6_565 . ?
N2 C22 H22B 89.6 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 148.7 6_565 . ?
N2 C22 H22C 145.8 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         2.588
_refine_diff_density_min         -4.979
_refine_diff_density_rms         0.108



_vrf_PLAT420_b_sq                
;
PROBLEM:   D-H Without Acceptor       O1      --H1A           Please Check 

RESPONSE:  The asymmetric unit doesn't contain the guest solvents.
;


_vrf_DIFMN02_b_sq                
;
PROBLEM:    The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -4.979
            Test value =     -2.900 

RESPONSE:  The overall quality of the data may be poor, leading to spurious peaks and 
            holes of residual electron density.
;

_vrf_PLAT098_b_sq                
;
PROBLEM:     Large Reported Min.  (Negative) Residual Density      -4.98 eA-3 

RESPONSE:  This might be caused by residual absorption artefacts.
;

####################################################################### 
# 
# 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_ZJNU-10
_database_code_depnum_ccdc_archive 'CCDC 2016108'
loop_
_audit_author_name
_audit_author_address
'Yabing He'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Cu10(L)4(OH)2Cl(H2O)10]Cl?11DMA?H2O'
_chemical_formula_sum            'C108 H147 Cl2 Cu10 N11 O56'
_chemical_formula_weight         3201.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

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

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

_cell_length_a                   26.5456(16)
_cell_length_b                   44.633(3)
_cell_length_c                   26.5717(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31482(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    82562
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             13152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.436
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82562
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_full        25.032
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14419
_reflns_number_gt                6560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14419
_refine_ls_number_parameters     558
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.22442(4) 0.28227(7) 0.0397(5) Uani 1 2 d S TU P . .
Cl1 Cl 0.5000 0.0000 0.2751(3) 0.187(5) Uani 1 4 d S T P . .
O1 O 0.5000 0.1886(2) 0.3382(4) 0.072(4) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.26931(3) 0.21672(7) 0.0400(5) Uani 1 2 d S TU P . .
Cl2 Cl 0.7612 0.5000 0.4758 0.081 Uani 0.25 1 d S U P A -1
O2 O 0.5000 0.30412(19) 0.1630(4) 0.062(3) Uani 1 2 d S T P . .
Cu3 Cu 0.21654(7) 0.22814(4) 0.0000 0.0408(5) Uani 1 2 d S TU P . .
O3 O 0.1657(5) 0.1883(3) 0.0000 0.092(4) Uani 1 2 d S T P . .
O4 O 0.5000 0.0707(2) 0.2953(5) 0.100(4) Uani 1 2 d S TU P . .
Cu4 Cu 0.27423(10) 0.0000 0.28130(10) 0.0802(6) Uani 1 2 d S TU P . .
Cu5 Cu 0.5000 0.05047(4) 0.23059(9) 0.0742(6) Uani 1 2 d S TU P . .
O5 O 0.4437(7) 0.0000 0.0761(6) 0.149(7) Uani 1 2 d S T P . .
O6 O 0.5000 -0.02888(19) 0.1653(4) 0.075(3) Uani 1 2 d S TU P . .
Cu6 Cu 0.44361(8) 0.0000 0.16601(9) 0.0801(7) Uani 1 2 d S TU P . .
Cu7 Cu 0.78192(7) 0.27251(4) 0.5000 0.0488(5) Uani 1 2 d S TU P . .
Cu9 Cu 0.65860(9) 0.5000 0.44336(8) 0.0765(7) Uani 1 2 d S TU P . .
O9 O 0.6621(4) 0.4712(2) 0.5000 0.076(2) Uani 1 2 d S TU P A .
Cu10 Cu 0.70441(9) 0.5000 0.20847(10) 0.0688(5) Uani 1 2 d S TU P . .
O11 O 0.6491(6) 0.5000 0.1464(5) 0.120(4) Uani 1 2 d S T P . .
O12 O 0.8337(5) 0.3120(3) 0.5000 0.092(5) Uani 1 2 d S T P . .
O13 O 0.5716(4) 0.5000 0.4484(5) 0.099(4) Uani 1 2 d S T P . .
O14 O 0.3192(5) 0.0000 0.3512(5) 0.141(6) Uani 1 2 d S TU P . .
Cu8 Cu 0.72443(8) 0.45014(4) 0.5000 0.0741(6) Uani 1 2 d S TU P . .
O8 O 0.7907(4) 0.4286(3) 0.5000 0.101(4) Uani 1 2 d S T P A .
C1_1 C 0.3974(5) 0.0566(2) 0.1953(5) 0.080(3) Uani 1 1 d . U . . .
C2_1 C 0.3554(4) 0.0778(2) 0.1812(5) 0.082(3) Uani 1 1 d . U . . .
C3_1 C 0.3684(4) 0.1078(2) 0.1708(5) 0.078(3) Uani 1 1 d . U . . .
H3_1 H 0.4029 0.1135 0.1713 0.094 Uiso 1 1 calc R U . . .
C4_1 C 0.3323(4) 0.12913(18) 0.1599(5) 0.075(2) Uani 1 1 d . U . . .
C5_1 C 0.2831(5) 0.1212(2) 0.1562(5) 0.093(3) Uani 1 1 d . U . . .
H5_1 H 0.2585 0.1355 0.1464 0.112 Uiso 1 1 calc R U . . .
C6_1 C 0.2687(5) 0.0913(2) 0.1673(5) 0.095(3) Uani 1 1 d . U . . .
H6_1 H 0.2343 0.0856 0.1655 0.114 Uiso 1 1 calc R U . . .
C7_1 C 0.3055(5) 0.07016(19) 0.1807(5) 0.089(3) Uani 1 1 d . U . . .
C8_1 C 0.2864(5) 0.0407(2) 0.2019(6) 0.091(3) Uani 1 1 d . U . . .
C9_1 C 0.3452(4) 0.16061(15) 0.1495(4) 0.062(2) Uani 1 1 d . U . . .
C10_1 C 0.3183(4) 0.1771(2) 0.1147(4) 0.057(2) Uani 1 1 d . U . . .
H10_1 H 0.2920 0.1676 0.0963 0.069 Uiso 1 1 calc R U . . .
C11_1 C 0.3285(4) 0.2068(2) 0.1059(4) 0.051(2) Uani 1 1 d . U . . .
C12_1 C 0.3690(4) 0.22041(15) 0.1316(4) 0.054(2) Uani 1 1 d . U . . .
H12_1 H 0.3784 0.2404 0.1238 0.065 Uiso 1 1 calc R U . . .
C13_1 C 0.3945(4) 0.2050(2) 0.1670(4) 0.052(2) Uani 1 1 d . U . . .
C14_1 C 0.3843(4) 0.1748(2) 0.1759(4) 0.059(3) Uani 1 1 d . U . . .
H14_1 H 0.4037 0.1639 0.1996 0.071 Uiso 1 1 calc R U . . .
C15_1 C 0.4345(4) 0.2206(2) 0.1968(4) 0.050(2) Uani 1 1 d . U . . .
C16_1 C 0.2980(4) 0.2228(2) 0.0677(4) 0.051(2) Uani 1 1 d . U . . .
O1_1 O 0.4303(3) 0.06384(14) 0.2224(3) 0.078(2) Uani 1 1 d . U . . .
O2_1 O 0.3925(3) 0.03175(14) 0.1715(3) 0.094(2) Uani 1 1 d . U . . .
O3_1 O 0.3061(4) 0.03083(16) 0.2429(4) 0.094(2) Uani 1 1 d . U . . .
O4_1 O 0.2466(3) 0.03068(18) 0.1797(4) 0.092(3) Uani 1 1 d . U . . .
O5_1 O 0.4499(3) 0.20742(14) 0.2369(3) 0.0564(18) Uani 1 1 d . U . . .
O6_1 O 0.4487(3) 0.24482(14) 0.1818(3) 0.0535(18) Uani 1 1 d . U . . .
O7_1 O 0.2601(3) 0.21150(15) 0.0517(3) 0.0547(18) Uani 1 1 d . U . . .
O8_1 O 0.3161(3) 0.24897(16) 0.0524(3) 0.058(2) Uani 1 1 d . U . . .
C1_2 C 0.6925(5) 0.4587(2) 0.2869(4) 0.076(3) Uani 1 1 d . U . . .
C2_2 C 0.6732(5) 0.4287(2) 0.3055(4) 0.086(3) Uani 1 1 d . U . . .
C3_2 C 0.6604(5) 0.4079(2) 0.2679(5) 0.095(3) Uani 1 1 d . U . . .
H3_2 H 0.6575 0.4136 0.2336 0.114 Uiso 1 1 calc R U . . .
C4_2 C 0.6522(5) 0.3781(2) 0.2833(5) 0.090(3) Uani 1 1 d . U . . .
H4_2 H 0.6449 0.3633 0.2587 0.108 Uiso 1 1 calc R U . . .
C5_2 C 0.6545(5) 0.36956(17) 0.3350(4) 0.078(2) Uani 1 1 d . U . . .
C6_2 C 0.6656(5) 0.39048(19) 0.3708(4) 0.083(3) Uani 1 1 d . U . . .
H6_2 H 0.6663 0.3851 0.4054 0.100 Uiso 1 1 calc R U . . .
C7_2 C 0.6761(5) 0.4202(2) 0.3560(4) 0.080(3) Uani 1 1 d . U . . .
C8_2 C 0.6835(5) 0.4436(2) 0.3970(5) 0.082(3) Uani 1 1 d . U . . .
C9_2 C 0.6469(3) 0.33688(7) 0.3486(3) 0.064(2) Uani 1 1 d G U . . .
C10_2 C 0.6106(3) 0.32077(13) 0.3223(3) 0.060(2) Uani 1 1 d G U . . .
H10_2 H 0.5908 0.3304 0.2973 0.072 Uiso 1 1 calc R U . . .
C11_2 C 0.6033(3) 0.29054(13) 0.3326(3) 0.054(2) Uani 1 1 d G U . . .
C12_2 C 0.6323(3) 0.27643(7) 0.3691(3) 0.055(2) Uani 1 1 d G U . . .
H12_2 H 0.6273 0.2558 0.3762 0.066 Uiso 1 1 calc R U . . .
C13_2 C 0.6686(3) 0.29254(15) 0.3954(3) 0.056(2) Uani 1 1 d G U . . .
C14_2 C 0.6759(3) 0.32277(14) 0.3851(3) 0.060(3) Uani 1 1 d G U . . .
H14_2 H 0.7007 0.3338 0.4031 0.072 Uiso 1 1 calc R U . . .
C15_2 C 0.5643(4) 0.2736(2) 0.3025(5) 0.050(2) Uani 1 1 d . U . . .
C16_2 C 0.7006(5) 0.2773(2) 0.4328(4) 0.054(2) Uani 1 1 d . U . . .
O1_2 O 0.6712(4) 0.46855(17) 0.2502(3) 0.090(2) Uani 1 1 d . U . . .
O2_2 O 0.7307(3) 0.46876(16) 0.3077(3) 0.080(2) Uani 1 1 d . U . . .
O3_2 O 0.6604(3) 0.46822(14) 0.3939(3) 0.083(2) Uani 1 1 d . U . . .
O4_2 O 0.7139(3) 0.43557(15) 0.4315(3) 0.083(2) Uani 1 1 d . U . . .
O5_2 O 0.5496(3) 0.28612(15) 0.2615(3) 0.064(2) Uani 1 1 d . U . . .
O6_2 O 0.5515(3) 0.24924(15) 0.3174(3) 0.0565(18) Uani 1 1 d . U . . .
O7_2 O 0.6855(3) 0.24977(16) 0.4474(3) 0.061(2) Uani 1 1 d . U . . .
O8_2 O 0.7382(3) 0.29047(16) 0.4485(3) 0.0618(19) Uani 1 1 d . 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 O5_1 1.948(7) . ?
Cu1 O5_1 1.948(7) 12_655 ?
Cu1 O6_2 1.992(7) 12_655 ?
Cu1 O6_2 1.992(7) . ?
Cu1 O1 2.184(10) . ?
Cu1 Cu2 2.655(3) . ?
Cl1 Cu5 2.545(4) 2_655 ?
Cl1 Cu5 2.545(4) . ?
Cu2 O5_2 1.928(7) . ?
Cu2 O5_2 1.928(7) 12_655 ?
Cu2 O6_1 1.976(7) 12_655 ?
Cu2 O6_1 1.977(7) . ?
Cu2 O2 2.111(9) . ?
Cl2 Cu8 2.5142(19) . ?
Cu3 O8_1 1.932(7) 6 ?
Cu3 O8_1 1.932(7) 13 ?
Cu3 O7_1 1.943(7) . ?
Cu3 O7_1 1.943(7) 10 ?
Cu3 O3 2.232(11) . ?
Cu3 Cu3 2.639(3) 13 ?
O4 Cu5 1.942(13) . ?
Cu4 O3_1 1.909(9) 11 ?
Cu4 O3_1 1.909(9) . ?
Cu4 O2_2 1.942(8) 5_445 ?
Cu4 O2_2 1.942(8) 15_455 ?
Cu4 O14 2.209(12) . ?
Cu4 Cu10 2.680(2) 5_445 ?
Cu5 O1_1 1.957(7) . ?
Cu5 O1_1 1.957(7) 12_655 ?
Cu5 O6 1.985(11) 2_655 ?
O5 Cu6 2.390(16) . ?
O6 Cu6 1.975(6) 2_655 ?
O6 Cu6 1.975(6) . ?
O6 Cu5 1.985(11) 2_655 ?
Cu6 O2_1 1.967(7) . ?
Cu6 O2_1 1.967(7) 11 ?
Cu6 O6 1.976(6) 2_655 ?
Cu6 Cu6 2.994(4) 2_655 ?
Cu7 O7_2 1.921(8) 6_655 ?
Cu7 O7_2 1.921(8) 13_656 ?
Cu7 O8_2 1.966(8) . ?
Cu7 O8_2 1.966(8) 10_556 ?
Cu7 O12 2.233(11) . ?
Cu7 Cu7 2.629(3) 13_656 ?
Cu9 O3_2 1.934(7) 11_565 ?
Cu9 O3_2 1.934(7) . ?
Cu9 O9 1.982(6) . ?
Cu9 O9 1.982(6) 11_565 ?
Cu9 O13 2.314(11) . ?
Cu9 Cu9 3.010(4) 10_556 ?
O9 Cu8 1.902(11) . ?
O9 Cu9 1.982(6) 10_556 ?
Cu10 O4_1 1.927(9) 5 ?
Cu10 O4_1 1.927(9) 15 ?
Cu10 O1_2 1.994(8) . ?
Cu10 O1_2 1.994(8) 11_565 ?
Cu10 O11 2.208(9) . ?
Cu10 Cu4 2.680(2) 5 ?
Cu8 O4_2 1.954(8) 10_556 ?
Cu8 O4_2 1.954(8) . ?
Cu8 O8 2.005(11) . ?
C1_1 O1_1 1.177(12) . ?
C1_1 O2_1 1.285(12) . ?
C1_1 C2_1 1.507(14) . ?
C2_1 C7_1 1.369(14) . ?
C2_1 C3_1 1.410(13) . ?
C3_1 C4_1 1.382(13) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.357(15) . ?
C4_1 C9_1 1.472(10) . ?
C5_1 C6_1 1.419(13) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.403(15) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.517(13) . ?
C8_1 O3_1 1.285(16) . ?
C8_1 O4_1 1.292(15) . ?
C9_1 C10_1 1.382(13) . ?
C9_1 C14_1 1.403(13) . ?
C10_1 C11_1 1.376(12) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.411(13) . ?
C11_1 C16_1 1.481(15) . ?
C12_1 C13_1 1.349(13) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.393(12) . ?
C13_1 C15_1 1.497(14) . ?
C14_1 H14_1 0.9500 . ?
C15_1 O6_1 1.213(11) . ?
C15_1 O5_1 1.283(12) . ?
C16_1 O7_1 1.205(12) . ?
C16_1 O8_1 1.325(11) . ?
O4_1 Cu10 1.927(8) 5_445 ?
O8_1 Cu3 1.933(7) 13 ?
C1_2 O1_2 1.209(13) . ?
C1_2 O2_2 1.240(12) . ?
C1_2 C2_2 1.515(13) . ?
C2_2 C7_2 1.395(14) . ?
C2_2 C3_2 1.406(14) . ?
C3_2 C4_2 1.408(13) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.426(15) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.366(13) . ?
C5_2 C9_2 1.516(8) . ?
C6_2 C7_2 1.413(13) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.522(14) . ?
C8_2 O3_2 1.262(12) . ?
C8_2 O4_2 1.271(12) . ?
C9_2 C10_2 1.3900 . ?
C9_2 C14_2 1.3900 . ?
C10_2 C11_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.3900 . ?
C11_2 C15_2 1.510(12) . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.3900 . ?
C13_2 C16_2 1.473(14) . ?
C14_2 H14_2 0.9500 . ?
C15_2 O6_2 1.208(11) . ?
C15_2 O5_2 1.283(12) . ?
C16_2 O8_2 1.229(12) . ?
C16_2 O7_2 1.351(11) . ?
O2_2 Cu4 1.941(8) 5 ?
O7_2 Cu7 1.921(8) 13_656 ?

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
O5_1 Cu1 O5_1 86.1(5) . 12_655 ?
O5_1 Cu1 O6_2 92.2(3) . 12_655 ?
O5_1 Cu1 O6_2 167.1(3) 12_655 12_655 ?
O5_1 Cu1 O6_2 167.1(3) . . ?
O5_1 Cu1 O6_2 92.2(3) 12_655 . ?
O6_2 Cu1 O6_2 86.7(5) 12_655 . ?
O5_1 Cu1 O1 97.8(3) . . ?
O5_1 Cu1 O1 97.8(3) 12_655 . ?
O6_2 Cu1 O1 95.1(3) 12_655 . ?
O6_2 Cu1 O1 95.1(3) . . ?
O5_1 Cu1 Cu2 83.6(2) . . ?
O5_1 Cu1 Cu2 83.6(2) 12_655 . ?
O6_2 Cu1 Cu2 83.6(2) 12_655 . ?
O6_2 Cu1 Cu2 83.6(2) . . ?
O1 Cu1 Cu2 178.1(3) . . ?
Cu5 Cl1 Cu5 124.5(3) 2_655 . ?
O5_2 Cu2 O5_2 86.3(5) . 12_655 ?
O5_2 Cu2 O6_1 91.9(3) . 12_655 ?
O5_2 Cu2 O6_1 167.3(3) 12_655 12_655 ?
O5_2 Cu2 O6_1 167.3(3) . . ?
O5_2 Cu2 O6_1 91.9(3) 12_655 . ?
O6_1 Cu2 O6_1 87.0(4) 12_655 . ?
O5_2 Cu2 O2 97.5(3) . . ?
O5_2 Cu2 O2 97.5(3) 12_655 . ?
O6_1 Cu2 O2 95.1(3) 12_655 . ?
O6_1 Cu2 O2 95.1(3) . . ?
O5_2 Cu2 Cu1 83.6(2) . . ?
O5_2 Cu2 Cu1 83.6(2) 12_655 . ?
O6_1 Cu2 Cu1 83.7(2) 12_655 . ?
O6_1 Cu2 Cu1 83.7(2) . . ?
O2 Cu2 Cu1 178.4(3) . . ?
O8_1 Cu3 O8_1 92.2(5) 6 13 ?
O8_1 Cu3 O7_1 87.7(3) 6 . ?
O8_1 Cu3 O7_1 168.1(3) 13 . ?
O8_1 Cu3 O7_1 168.1(3) 6 10 ?
O8_1 Cu3 O7_1 87.7(3) 13 10 ?
O7_1 Cu3 O7_1 89.9(5) . 10 ?
O8_1 Cu3 O3 98.6(3) 6 . ?
O8_1 Cu3 O3 98.6(3) 13 . ?
O7_1 Cu3 O3 93.2(3) . . ?
O7_1 Cu3 O3 93.2(3) 10 . ?
O8_1 Cu3 Cu3 84.9(2) 6 13 ?
O8_1 Cu3 Cu3 84.9(2) 13 13 ?
O7_1 Cu3 Cu3 83.2(2) . 13 ?
O7_1 Cu3 Cu3 83.2(2) 10 13 ?
O3 Cu3 Cu3 174.8(4) . 13 ?
O3_1 Cu4 O3_1 92.2(6) 11 . ?
O3_1 Cu4 O2_2 86.5(3) 11 5_445 ?
O3_1 Cu4 O2_2 166.7(3) . 5_445 ?
O3_1 Cu4 O2_2 166.7(3) 11 15_455 ?
O3_1 Cu4 O2_2 86.5(3) . 15_455 ?
O2_2 Cu4 O2_2 91.8(5) 5_445 15_455 ?
O3_1 Cu4 O14 102.1(4) 11 . ?
O3_1 Cu4 O14 102.1(4) . . ?
O2_2 Cu4 O14 91.1(4) 5_445 . ?
O2_2 Cu4 O14 91.1(4) 15_455 . ?
O3_1 Cu4 Cu10 85.4(3) 11 5_445 ?
O3_1 Cu4 Cu10 85.4(3) . 5_445 ?
O2_2 Cu4 Cu10 81.3(2) 5_445 5_445 ?
O2_2 Cu4 Cu10 81.3(2) 15_455 5_445 ?
O14 Cu4 Cu10 169.0(5) . 5_445 ?
O4 Cu5 O1_1 87.5(3) . . ?
O4 Cu5 O1_1 87.5(3) . 12_655 ?
O1_1 Cu5 O1_1 142.1(4) . 12_655 ?
O4 Cu5 O6 178.7(4) . 2_655 ?
O1_1 Cu5 O6 92.9(3) . 2_655 ?
O1_1 Cu5 O6 92.9(3) 12_655 2_655 ?
O4 Cu5 Cl1 90.0(4) . . ?
O1_1 Cu5 Cl1 108.8(2) . . ?
O1_1 Cu5 Cl1 108.8(2) 12_655 . ?
O6 Cu5 Cl1 88.7(3) 2_655 . ?
Cu6 O6 Cu6 98.5(4) 2_655 . ?
Cu6 O6 Cu5 107.9(4) 2_655 2_655 ?
Cu6 O6 Cu5 107.9(4) . 2_655 ?
O2_1 Cu6 O2_1 92.2(4) . 11 ?
O2_1 Cu6 O6 173.4(3) . . ?
O2_1 Cu6 O6 93.0(3) 11 . ?
O2_1 Cu6 O6 93.0(3) . 2_655 ?
O2_1 Cu6 O6 173.4(3) 11 2_655 ?
O6 Cu6 O6 81.5(4) . 2_655 ?
O2_1 Cu6 O5 94.3(4) . . ?
O2_1 Cu6 O5 94.3(4) 11 . ?
O6 Cu6 O5 89.4(5) . . ?
O6 Cu6 O5 89.4(5) 2_655 . ?
O2_1 Cu6 Cu6 133.6(2) . 2_655 ?
O2_1 Cu6 Cu6 133.6(2) 11 2_655 ?
O6 Cu6 Cu6 40.73(19) . 2_655 ?
O6 Cu6 Cu6 40.73(19) 2_655 2_655 ?
O5 Cu6 Cu6 89.9(4) . 2_655 ?
O7_2 Cu7 O7_2 93.4(5) 6_655 13_656 ?
O7_2 Cu7 O8_2 88.2(3) 6_655 . ?
O7_2 Cu7 O8_2 169.6(3) 13_656 . ?
O7_2 Cu7 O8_2 169.6(3) 6_655 10_556 ?
O7_2 Cu7 O8_2 88.2(3) 13_656 10_556 ?
O8_2 Cu7 O8_2 88.3(5) . 10_556 ?
O7_2 Cu7 O12 97.6(3) 6_655 . ?
O7_2 Cu7 O12 97.6(3) 13_656 . ?
O8_2 Cu7 O12 92.4(3) . . ?
O8_2 Cu7 O12 92.4(3) 10_556 . ?
O7_2 Cu7 Cu7 83.9(2) 6_655 13_656 ?
O7_2 Cu7 Cu7 83.9(2) 13_656 13_656 ?
O8_2 Cu7 Cu7 86.0(2) . 13_656 ?
O8_2 Cu7 Cu7 86.0(2) 10_556 13_656 ?
O12 Cu7 Cu7 177.8(4) . 13_656 ?
O3_2 Cu9 O3_2 94.4(4) 11_565 . ?
O3_2 Cu9 O9 172.1(3) 11_565 . ?
O3_2 Cu9 O9 92.2(3) . . ?
O3_2 Cu9 O9 92.2(3) 11_565 11_565 ?
O3_2 Cu9 O9 172.1(3) . 11_565 ?
O9 Cu9 O9 80.9(4) . 11_565 ?
O3_2 Cu9 O13 93.7(3) 11_565 . ?
O3_2 Cu9 O13 93.7(3) . . ?
O9 Cu9 O13 90.2(4) . . ?
O9 Cu9 O13 90.2(4) 11_565 . ?
O3_2 Cu9 Cu9 132.8(2) 11_565 10_556 ?
O3_2 Cu9 Cu9 132.8(2) . 10_556 ?
O9 Cu9 Cu9 40.6(2) . 10_556 ?
O9 Cu9 Cu9 40.6(2) 11_565 10_556 ?
O13 Cu9 Cu9 86.7(3) . 10_556 ?
Cu8 O9 Cu9 111.2(4) . 10_556 ?
Cu8 O9 Cu9 111.2(4) . . ?
Cu9 O9 Cu9 98.8(4) 10_556 . ?
O4_1 Cu10 O4_1 90.6(6) 5 15 ?
O4_1 Cu10 O1_2 167.8(3) 5 . ?
O4_1 Cu10 O1_2 88.7(3) 15 . ?
O4_1 Cu10 O1_2 88.7(3) 5 11_565 ?
O4_1 Cu10 O1_2 167.8(3) 15 11_565 ?
O1_2 Cu10 O1_2 89.5(5) . 11_565 ?
O4_1 Cu10 O11 95.2(4) 5 . ?
O4_1 Cu10 O11 95.2(4) 15 . ?
O1_2 Cu10 O11 97.0(4) . . ?
O1_2 Cu10 O11 97.0(4) 11_565 . ?
O4_1 Cu10 Cu4 83.4(3) 5 5 ?
O4_1 Cu10 Cu4 83.4(3) 15 5 ?
O1_2 Cu10 Cu4 84.5(3) . 5 ?
O1_2 Cu10 Cu4 84.5(3) 11_565 5 ?
O11 Cu10 Cu4 177.9(5) . 5 ?
O9 Cu8 O4_2 92.3(3) . 10_556 ?
O9 Cu8 O4_2 92.3(3) . . ?
O4_2 Cu8 O4_2 137.5(4) 10_556 . ?
O9 Cu8 O8 179.1(5) . . ?
O4_2 Cu8 O8 88.0(3) 10_556 . ?
O4_2 Cu8 O8 88.0(3) . . ?
O9 Cu8 Cl2 84.3(3) . . ?
O4_2 Cu8 Cl2 126.1(2) 10_556 . ?
O4_2 Cu8 Cl2 96.4(2) . . ?
O8 Cu8 Cl2 94.8(4) . . ?
O1_1 C1_1 O2_1 127.7(11) . . ?
O1_1 C1_1 C2_1 121.9(10) . . ?
O2_1 C1_1 C2_1 110.3(11) . . ?
C7_1 C2_1 C3_1 118.1(10) . . ?
C7_1 C2_1 C1_1 124.2(9) . . ?
C3_1 C2_1 C1_1 117.6(10) . . ?
C4_1 C3_1 C2_1 121.7(10) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C5_1 C4_1 C3_1 120.2(9) . . ?
C5_1 C4_1 C9_1 117.4(10) . . ?
C3_1 C4_1 C9_1 122.3(10) . . ?
C4_1 C5_1 C6_1 119.3(11) . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C7_1 C6_1 C5_1 119.9(11) . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C2_1 C7_1 C6_1 120.6(9) . . ?
C2_1 C7_1 C8_1 122.3(11) . . ?
C6_1 C7_1 C8_1 116.5(11) . . ?
O3_1 C8_1 O4_1 126.9(10) . . ?
O3_1 C8_1 C7_1 118.5(12) . . ?
O4_1 C8_1 C7_1 113.7(13) . . ?
C10_1 C9_1 C14_1 118.5(7) . . ?
C10_1 C9_1 C4_1 120.8(11) . . ?
C14_1 C9_1 C4_1 120.7(10) . . ?
C11_1 C10_1 C9_1 121.6(9) . . ?
C11_1 C10_1 H10_1 119.2 . . ?
C9_1 C10_1 H10_1 119.2 . . ?
C10_1 C11_1 C12_1 118.9(9) . . ?
C10_1 C11_1 C16_1 118.3(9) . . ?
C12_1 C11_1 C16_1 122.7(9) . . ?
C13_1 C12_1 C11_1 120.0(6) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 120.9(9) . . ?
C12_1 C13_1 C15_1 119.2(9) . . ?
C14_1 C13_1 C15_1 119.9(9) . . ?
C13_1 C14_1 C9_1 119.8(9) . . ?
C13_1 C14_1 H14_1 120.1 . . ?
C9_1 C14_1 H14_1 120.1 . . ?
O6_1 C15_1 O5_1 125.6(11) . . ?
O6_1 C15_1 C13_1 117.5(10) . . ?
O5_1 C15_1 C13_1 116.9(9) . . ?
O7_1 C16_1 O8_1 124.3(11) . . ?
O7_1 C16_1 C11_1 119.7(9) . . ?
O8_1 C16_1 C11_1 115.9(10) . . ?
C1_1 O1_1 Cu5 133.4(8) . . ?
C1_1 O2_1 Cu6 126.2(8) . . ?
C8_1 O3_1 Cu4 121.4(8) . . ?
C8_1 O4_1 Cu10 122.7(9) . 5_445 ?
C15_1 O5_1 Cu1 123.5(6) . . ?
C15_1 O6_1 Cu2 123.6(7) . . ?
C16_1 O7_1 Cu3 125.9(7) . . ?
C16_1 O8_1 Cu3 121.6(7) . 13 ?
O1_2 C1_2 O2_2 127.4(11) . . ?
O1_2 C1_2 C2_2 115.4(11) . . ?
O2_2 C1_2 C2_2 116.9(10) . . ?
C7_2 C2_2 C3_2 121.2(9) . . ?
C7_2 C2_2 C1_2 122.3(9) . . ?
C3_2 C2_2 C1_2 115.6(10) . . ?
C4_2 C3_2 C2_2 116.9(11) . . ?
C4_2 C3_2 H3_2 121.5 . . ?
C2_2 C3_2 H3_2 121.5 . . ?
C3_2 C4_2 C5_2 121.8(10) . . ?
C3_2 C4_2 H4_2 119.1 . . ?
C5_2 C4_2 H4_2 119.1 . . ?
C6_2 C5_2 C4_2 119.8(8) . . ?
C6_2 C5_2 C9_2 121.4(10) . . ?
C4_2 C5_2 C9_2 118.8(8) . . ?
C5_2 C6_2 C7_2 119.4(10) . . ?
C5_2 C6_2 H6_2 120.3 . . ?
C7_2 C6_2 H6_2 120.3 . . ?
C2_2 C7_2 C6_2 120.8(9) . . ?
C2_2 C7_2 C8_2 120.7(9) . . ?
C6_2 C7_2 C8_2 117.9(10) . . ?
O3_2 C8_2 O4_2 126.9(10) . . ?
O3_2 C8_2 C7_2 119.1(10) . . ?
O4_2 C8_2 C7_2 113.9(10) . . ?
C10_2 C9_2 C14_2 120.0 . . ?
C10_2 C9_2 C5_2 118.1(7) . . ?
C14_2 C9_2 C5_2 121.9(7) . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C10_2 C11_2 C12_2 120.0 . . ?
C10_2 C11_2 C15_2 118.4(6) . . ?
C12_2 C11_2 C15_2 121.6(6) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C14_2 C13_2 C12_2 120.0 . . ?
C14_2 C13_2 C16_2 119.9(7) . . ?
C12_2 C13_2 C16_2 120.0(7) . . ?
C13_2 C14_2 C9_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C9_2 C14_2 H14_2 120.0 . . ?
O6_2 C15_2 O5_2 125.7(10) . . ?
O6_2 C15_2 C11_2 118.0(10) . . ?
O5_2 C15_2 C11_2 116.2(8) . . ?
O8_2 C16_2 O7_2 125.3(11) . . ?
O8_2 C16_2 C13_2 118.5(9) . . ?
O7_2 C16_2 C13_2 116.2(10) . . ?
C1_2 O1_2 Cu10 119.9(9) . . ?
C1_2 O2_2 Cu4 126.0(7) . 5 ?
C8_2 O3_2 Cu9 127.4(7) . . ?
C8_2 O4_2 Cu8 131.9(8) . . ?
C15_2 O5_2 Cu2 124.2(6) . . ?
C15_2 O6_2 Cu1 122.7(7) . . ?
C16_2 O7_2 Cu7 123.2(7) . 13_656 ?
C16_2 O8_2 Cu7 121.4(8) . . ?

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
O1_1 C1_1 C2_1 C7_1 -135.0(14) . . . . ?
O2_1 C1_1 C2_1 C7_1 48.7(18) . . . . ?
O1_1 C1_1 C2_1 C3_1 41.3(19) . . . . ?
O2_1 C1_1 C2_1 C3_1 -135.0(12) . . . . ?
C7_1 C2_1 C3_1 C4_1 0(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -177.0(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -4(2) . . . . ?
C2_1 C3_1 C4_1 C9_1 179.2(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 4(2) . . . . ?
C9_1 C4_1 C5_1 C6_1 -178.3(12) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1(2) . . . . ?
C3_1 C2_1 C7_1 C6_1 4(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 179.9(13) . . . . ?
C3_1 C2_1 C7_1 C8_1 -166.7(12) . . . . ?
C1_1 C2_1 C7_1 C8_1 10(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -3(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 168.1(13) . . . . ?
C2_1 C7_1 C8_1 O3_1 39.8(19) . . . . ?
C6_1 C7_1 C8_1 O3_1 -130.9(14) . . . . ?
C2_1 C7_1 C8_1 O4_1 -149.9(13) . . . . ?
C6_1 C7_1 C8_1 O4_1 39.4(17) . . . . ?
C5_1 C4_1 C9_1 C10_1 -32.5(17) . . . . ?
C3_1 C4_1 C9_1 C10_1 144.7(13) . . . . ?
C5_1 C4_1 C9_1 C14_1 145.7(12) . . . . ?
C3_1 C4_1 C9_1 C14_1 -37.1(17) . . . . ?
C14_1 C9_1 C10_1 C11_1 -0.9(14) . . . . ?
C4_1 C9_1 C10_1 C11_1 177.3(10) . . . . ?
C9_1 C10_1 C11_1 C12_1 3.1(16) . . . . ?
C9_1 C10_1 C11_1 C16_1 179.6(10) . . . . ?
C10_1 C11_1 C12_1 C13_1 -5.5(13) . . . . ?
C16_1 C11_1 C12_1 C13_1 178.2(11) . . . . ?
C11_1 C12_1 C13_1 C14_1 5.7(13) . . . . ?
C11_1 C12_1 C13_1 C15_1 -174.9(10) . . . . ?
C12_1 C13_1 C14_1 C9_1 -3.4(16) . . . . ?
C15_1 C13_1 C14_1 C9_1 177.1(10) . . . . ?
C10_1 C9_1 C14_1 C13_1 1.0(14) . . . . ?
C4_1 C9_1 C14_1 C13_1 -177.2(10) . . . . ?
C12_1 C13_1 C15_1 O6_1 -13.0(16) . . . . ?
C14_1 C13_1 C15_1 O6_1 166.4(10) . . . . ?
C12_1 C13_1 C15_1 O5_1 165.2(10) . . . . ?
C14_1 C13_1 C15_1 O5_1 -15.4(15) . . . . ?
C10_1 C11_1 C16_1 O7_1 12.9(16) . . . . ?
C12_1 C11_1 C16_1 O7_1 -170.7(10) . . . . ?
C10_1 C11_1 C16_1 O8_1 -165.3(10) . . . . ?
C12_1 C11_1 C16_1 O8_1 11.1(16) . . . . ?
O2_1 C1_1 O1_1 Cu5 22(2) . . . . ?
C2_1 C1_1 O1_1 Cu5 -154.0(9) . . . . ?
O1_1 C1_1 O2_1 Cu6 -9(2) . . . . ?
C2_1 C1_1 O2_1 Cu6 167.2(8) . . . . ?
O4_1 C8_1 O3_1 Cu4 -4.8(18) . . . . ?
C7_1 C8_1 O3_1 Cu4 164.1(8) . . . . ?
O3_1 C8_1 O4_1 Cu10 5.7(18) . . . 5_445 ?
C7_1 C8_1 O4_1 Cu10 -163.7(8) . . . 5_445 ?
O6_1 C15_1 O5_1 Cu1 0.2(17) . . . . ?
C13_1 C15_1 O5_1 Cu1 -177.8(7) . . . . ?
O5_1 C15_1 O6_1 Cu2 0.5(17) . . . . ?
C13_1 C15_1 O6_1 Cu2 178.5(7) . . . . ?
O8_1 C16_1 O7_1 Cu3 0.3(17) . . . . ?
C11_1 C16_1 O7_1 Cu3 -177.7(7) . . . . ?
O7_1 C16_1 O8_1 Cu3 -1.6(16) . . . 13 ?
C11_1 C16_1 O8_1 Cu3 176.5(7) . . . 13 ?
O1_2 C1_2 C2_2 C7_2 -151.3(13) . . . . ?
O2_2 C1_2 C2_2 C7_2 35(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 39.5(18) . . . . ?
O2_2 C1_2 C2_2 C3_2 -134.0(13) . . . . ?
C7_2 C2_2 C3_2 C4_2 -2(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 167.6(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1(2) . . . . ?
C3_2 C4_2 C5_2 C9_2 -178.0(12) . . . . ?
C4_2 C5_2 C6_2 C7_2 -2(2) . . . . ?
C9_2 C5_2 C6_2 C7_2 175.3(11) . . . . ?
C3_2 C2_2 C7_2 C6_2 -1(2) . . . . ?
C1_2 C2_2 C7_2 C6_2 -169.4(12) . . . . ?
C3_2 C2_2 C7_2 C8_2 -172.3(13) . . . . ?
C1_2 C2_2 C7_2 C8_2 19(2) . . . . ?
C5_2 C6_2 C7_2 C2_2 3(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 174.4(12) . . . . ?
C2_2 C7_2 C8_2 O3_2 40.0(19) . . . . ?
C6_2 C7_2 C8_2 O3_2 -131.7(13) . . . . ?
C2_2 C7_2 C8_2 O4_2 -139.3(12) . . . . ?
C6_2 C7_2 C8_2 O4_2 49.0(17) . . . . ?
C6_2 C5_2 C9_2 C10_2 143.9(11) . . . . ?
C4_2 C5_2 C9_2 C10_2 -39.0(14) . . . . ?
C6_2 C5_2 C9_2 C14_2 -37.9(15) . . . . ?
C4_2 C5_2 C9_2 C14_2 139.3(11) . . . . ?
C14_2 C9_2 C10_2 C11_2 0.0 . . . . ?
C5_2 C9_2 C10_2 C11_2 178.3(7) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.0 . . . . ?
C9_2 C10_2 C11_2 C15_2 -178.7(8) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.0 . . . . ?
C15_2 C11_2 C12_2 C13_2 178.7(9) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.0 . . . . ?
C11_2 C12_2 C13_2 C16_2 -177.7(9) . . . . ?
C12_2 C13_2 C14_2 C9_2 0.0 . . . . ?
C16_2 C13_2 C14_2 C9_2 177.7(9) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.0 . . . . ?
C5_2 C9_2 C14_2 C13_2 -178.2(7) . . . . ?
C10_2 C11_2 C15_2 O6_2 -166.6(8) . . . . ?
C12_2 C11_2 C15_2 O6_2 14.8(14) . . . . ?
C10_2 C11_2 C15_2 O5_2 16.8(12) . . . . ?
C12_2 C11_2 C15_2 O5_2 -161.9(8) . . . . ?
C14_2 C13_2 C16_2 O8_2 -11.2(13) . . . . ?
C12_2 C13_2 C16_2 O8_2 166.5(8) . . . . ?
C14_2 C13_2 C16_2 O7_2 168.4(7) . . . . ?
C12_2 C13_2 C16_2 O7_2 -13.9(13) . . . . ?
O2_2 C1_2 O1_2 Cu10 12(2) . . . . ?
C2_2 C1_2 O1_2 Cu10 -160.6(8) . . . . ?
O1_2 C1_2 O2_2 Cu4 -10(2) . . . 5 ?
C2_2 C1_2 O2_2 Cu4 162.2(8) . . . 5 ?
O4_2 C8_2 O3_2 Cu9 -7(2) . . . . ?
C7_2 C8_2 O3_2 Cu9 174.2(8) . . . . ?
O3_2 C8_2 O4_2 Cu8 20(2) . . . . ?
C7_2 C8_2 O4_2 Cu8 -161.2(8) . . . . ?
O6_2 C15_2 O5_2 Cu2 4.1(18) . . . . ?
C11_2 C15_2 O5_2 Cu2 -179.5(6) . . . . ?
O5_2 C15_2 O6_2 Cu1 -4.4(18) . . . . ?
C11_2 C15_2 O6_2 Cu1 179.3(6) . . . . ?
O8_2 C16_2 O7_2 Cu7 5.4(17) . . . 13_656 ?
C13_2 C16_2 O7_2 Cu7 -174.2(6) . . . 13_656 ?
O7_2 C16_2 O8_2 Cu7 -1.6(16) . . . . ?
C13_2 C16_2 O8_2 Cu7 178.0(7) . . . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.102



