# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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-72
_database_code_depnum_ccdc_archive 'CCDC 1558047'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 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         'C26 H16 Cu2 O10 [4DMF.CH3OH]'
_chemical_formula_sum            'C39 H48 Cu2 N4 O15'
_chemical_formula_weight         939.89

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

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   18.5945(4)
_cell_length_b                   18.5945(4)
_cell_length_c                   38.5773(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11551.4(6)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16158
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      26.4

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             4392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16158
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.437
_diffrn_reflns_theta_max         74.661
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2856
_reflns_number_gt                2594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 The solvent molecules are highly disordered, and attempts 
 to locate and refine solvent molecules were unsuccessful. 
 Therefore, the SQUEEZE routine of PLATON was used to remove 
 the diffraction contribution from these solvents to produce 
 a set of solvent free diffraction intensities, the structure 
 was then refined again using the data.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²+42.3564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2856
_refine_ls_number_parameters     122
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.2158
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6397(2) 0.5478(2) 0.52703(9) 0.0516(8) Uani 1 1 d . U . . .
C2 C 0.7196(2) 0.5681(3) 0.54430(10) 0.0584(9) Uani 1 1 d . U . . .
C3 C 0.77699(17) 0.5540(3) 0.52737(13) 0.0534(11) Uani 1 2 d S TU P . .
H3 H 0.7674 0.5348 0.5046 0.064 Uiso 1 2 d R U P . .
C4 C 0.7338(3) 0.5967(4) 0.57778(12) 0.0847(15) Uani 1 1 d . U . . .
H4A H 0.6922 0.6016 0.5906 0.102 Uiso 1 1 d R U . . .
C5 C 0.8003(2) 0.6006(4) 0.59739(16) 0.093(2) Uani 1 2 d DS TU P . .
C6 C 0.8146(2) 0.6251(4) 0.63428(16) 0.093(2) Uani 0.5 2 d DR TU P . .
C7 C 0.8282(2) 0.7089(4) 0.64205(16) 0.110(9) Uani 0.25 1 d R U P . .
H7A H 0.8298 0.7451 0.6239 0.132 Uiso 0.25 1 d R U P . .
C8 C 0.8410(2) 0.7370(4) 0.67680(16) 0.19(2) Uani 0.25 1 d R U P . .
H8A H 0.8505 0.7915 0.6820 0.227 Uiso 0.25 1 d R U P . .
C9 C 0.8399(2) 0.6757(4) 0.70307(16) 0.089(4) Uani 0.5 2 d R TU P . .
C10 C 0.8260(2) 0.6056(4) 0.69594(16) 0.098(8) Uani 0.25 1 d R U P . .
C11 C 0.8245(2) 0.5519(4) 0.72244(16) 0.122(8) Uani 0.25 1 d R U P . .
H11A H 0.8331 0.5703 0.7461 0.146 Uiso 0.25 1 d R U P . .
C12 C 0.8108(2) 0.4739(4) 0.71468(16) 0.137(10) Uani 0.25 1 d R U P . .
H12A H 0.8100 0.4383 0.7329 0.164 Uiso 0.25 1 d R U P . .
C13 C 0.7981(2) 0.4458(4) 0.67993(16) 0.136(10) Uani 0.25 1 d R U P . .
H13A H 0.7886 0.3933 0.6747 0.163 Uiso 0.5 2 d R U P . .
C14 C 0.7992(2) 0.4963(4) 0.65366(16) 0.090(5) Uani 0.25 1 d R U P . .
H14A H 0.7904 0.4766 0.6302 0.108 Uiso 0.25 1 d R U P . .
C15 C 0.8130(2) 0.5772(4) 0.66078(16) 0.080(5) Uani 0.25 1 d R U P . .
Cu1 Cu 0.52375(2) 0.47625(2) 0.47182(2) 0.0381(3) Uani 1 2 d S T P . .
O1 O 0.58855(16) 0.55856(19) 0.54418(6) 0.0609(7) Uani 1 1 d . U . . .
O2 O 0.62867(15) 0.51827(16) 0.49667(6) 0.0543(6) Uani 1 1 d . U . . .
O1W O 0.5600(2) 0.4400(2) 0.42528(14) 0.117(2) Uani 1 2 d S TU 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
C1 O1 1.254(4) . ?
C1 O2 1.266(4) . ?
C1 C2 1.495(5) . ?
C2 C4 1.371(5) . ?
C2 C3 1.383(4) . ?
C3 C2 1.383(4) 23_655 ?
C3 H3 0.9304 . ?
C4 C5 1.420(5) . ?
C4 H4A 0.9599 . ?
C5 C4 1.420(5) 23_655 ?
C5 C6 1.4771 . ?
C5 C9 1.567(11) 25_666 ?
C6 C9 0.552(14) 25_666 ?
C6 C8 1.120(12) 11_566 ?
C6 C8 1.084(12) 25_666 ?
C6 C15 1.3720 23_655 ?
C6 C15 1.3466 . ?
C6 C7 1.4792 . ?
C6 C7 1.4541 23_655 ?
C6 C10 1.723(12) 25_666 ?
C6 C10 1.704(13) 11_566 ?
C7 C10 0.357(14) 25_666 ?
C7 C10 0.984(5) 11_566 ?
C7 C7 0.9763 23_655 ?
C7 C9 1.044(10) 25_666 ?
C7 C15 1.402(11) 25_666 ?
C7 C8 1.4149 . ?
C7 C15 1.689(9) 11_566 ?
C7 C11 1.727(14) 25_666 ?
C7 C8 1.7323 23_655 ?
C7 C8 1.896(14) 11_566 ?
C7 H7A 0.9600 . ?
C8 C15 0.354(14) 25_666 ?
C8 C15 1.027(5) 11_566 ?
C8 C8 1.0231 23_655 ?
C8 C6 1.084(12) 25_666 ?
C8 C9 1.5175 . ?
C8 C10 1.529(12) 25_666 ?
C8 C14 1.673(12) 25_666 ?
C8 C7 1.7321 23_655 ?
C8 C10 1.795(10) 11_566 ?
C8 C7 1.896(14) 11_566 ?
C8 H8A 0.9602 . ?
C9 C6 0.552(14) 25_666 ?
C9 C7 1.079(10) 11_566 ?
C9 C7 1.044(10) 25_666 ?
C9 C10 1.2525 23_655 ?
C9 C10 1.2262 . ?
C9 C8 1.4919 23_655 ?
C9 C5 1.567(11) 25_666 ?
C9 C15 1.819(14) 25_666 ?
C9 C15 1.799(14) 11_566 ?
C10 C7 0.357(14) 25_666 ?
C10 C10 0.8620 23_655 ?
C10 C7 0.985(5) 11_566 ?
C10 C11 1.4197 . ?
C10 C15 1.4320 . ?
C10 C8 1.529(12) 25_666 ?
C10 C6 1.723(12) 25_666 ?
C10 C15 1.6834 23_655 ?
C10 C8 1.795(10) 11_566 ?
C10 C11 1.8897 23_655 ?
C11 C12 1.3746 . ?
C11 C7 1.727(14) 25_666 ?
C11 C11 1.8042 23_655 ?
C11 C10 1.8897 23_655 ?
C11 H11A 0.9604 . ?
C12 C13 1.4149 . ?
C12 H12A 0.9600 . ?
C13 C14 1.3745 . ?
C13 C13 1.740(11) 24 ?
C13 H13A 0.9245 . ?
C14 C15 1.4199 . ?
C14 C8 1.673(12) 25_666 ?
C14 C14 1.8967 23_655 ?
C14 C15 1.9339 23_655 ?
C14 H14A 0.9600 . ?
C15 C8 0.354(14) 25_666 ?
C15 C15 0.9091 23_655 ?
C15 C8 1.027(5) 11_566 ?
C15 C7 1.402(11) 25_666 ?
C15 C10 1.6834 23_655 ?
C15 C7 1.689(9) 11_566 ?
C15 C9 1.818(14) 25_666 ?
C15 C14 1.9340 23_655 ?
Cu1 O1 1.952(2) 19_666 ?
Cu1 O1 1.952(2) 4_556 ?
Cu1 O2 1.952(2) . ?
Cu1 O2 1.952(2) 22_665 ?
Cu1 O1W 2.141(4) . ?
Cu1 Cu1 2.6587(10) 19_666 ?
O1 Cu1 1.952(2) 19_666 ?

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 C1 O2 125.9(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 116.5(3) . . ?
C4 C2 C3 120.1(3) . . ?
C4 C2 C1 119.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 C2 120.0(5) 23_655 . ?
C2 C3 H3 120.0 23_655 . ?
C2 C3 H3 120.0 . . ?
C2 C4 C5 121.0(4) . . ?
C2 C4 H4A 121.0 . . ?
C5 C4 H4A 116.2 . . ?
C4 C5 C4 115.4(6) . 23_655 ?
C4 C5 C6 123.1(3) . . ?
C4 C5 C6 120.2(3) 23_655 . ?
C4 C5 C9 115.9(3) . 25_666 ?
C4 C5 C9 118.5(3) 23_655 25_666 ?
C6 C5 C9 20.6(5) . 25_666 ?
C9 C6 C8 122.7(11) 25_666 11_566 ?
C9 C6 C8 133.4(15) 25_666 25_666 ?
C8 C6 C8 55.3(7) 11_566 25_666 ?
C9 C6 C15 133.9(10) 25_666 23_655 ?
C8 C6 C15 11.5(5) 11_566 23_655 ?
C8 C6 C15 47.7(4) 25_666 23_655 ?
C9 C6 C15 143.0(11) 25_666 . ?
C8 C6 C15 48.2(4) 11_566 . ?
C8 C6 C15 11.3(5) 25_666 . ?
C15 C6 C15 39.1 23_655 . ?
C9 C6 C7 30.8(11) 25_666 . ?
C8 C6 C7 92.7(6) 11_566 . ?
C8 C6 C7 112.6(6) 25_666 . ?
C15 C6 C7 103.5 23_655 . ?
C15 C6 C7 118.6 . . ?
C9 C6 C7 38.6(9) 25_666 23_655 ?
C8 C6 C7 112.1(6) 11_566 23_655 ?
C8 C6 C7 95.6(6) 25_666 23_655 ?
C15 C6 C7 118.6 23_655 23_655 ?
C15 C6 C7 106.2 . 23_655 ?
C7 C6 C7 38.9 . 23_655 ?
C9 C6 C5 88.9(12) 25_666 . ?
C8 C6 C5 128.1(5) 11_566 . ?
C8 C6 C5 131.4(6) 25_666 . ?
C15 C6 C5 124.0 23_655 . ?
C15 C6 C5 125.9 . . ?
C7 C6 C5 115.4 . . ?
C7 C6 C5 117.0 23_655 . ?
C9 C6 C10 21.6(8) 25_666 25_666 ?
C8 C6 C10 102.1(6) 11_566 25_666 ?
C8 C6 C10 118.2(8) 25_666 25_666 ?
C15 C6 C10 112.9(4) 23_655 25_666 ?
C15 C6 C10 125.5(4) . 25_666 ?
C7 C6 C10 9.4(4) . 25_666 ?
C7 C6 C10 34.83(13) 23_655 25_666 ?
C5 C6 C10 108.4(4) . 25_666 ?
C9 C6 C10 29.5(6) 25_666 11_566 ?
C8 C6 C10 117.4(8) 11_566 11_566 ?
C8 C6 C10 104.9(7) 25_666 11_566 ?
C15 C6 C10 125.1(4) 23_655 11_566 ?
C15 C6 C10 115.5(4) . 11_566 ?
C7 C6 C10 35.14(12) . 11_566 ?
C7 C6 C10 9.3(4) 23_655 11_566 ?
C5 C6 C10 109.4(4) . 11_566 ?
C10 C6 C10 29.1(2) 25_666 11_566 ?
C10 C7 C10 59.8(4) 25_666 11_566 ?
C10 C7 C7 80.8(4) 25_666 23_655 ?
C10 C7 C7 21.0(8) 11_566 23_655 ?
C10 C7 C9 112.6(18) 25_666 25_666 ?
C10 C7 C9 76.2(4) 11_566 25_666 ?
C7 C7 C9 64.5(3) 23_655 25_666 ?
C10 C7 C15 87.5(18) 25_666 25_666 ?
C10 C7 C15 87.9(7) 11_566 25_666 ?
C7 C7 C15 88.6 23_655 25_666 ?
C9 C7 C15 141.6(9) 25_666 25_666 ?
C10 C7 C6 128.1(15) 25_666 . ?
C10 C7 C6 85.0(7) 11_566 . ?
C7 C7 C6 69.2 23_655 . ?
C9 C7 C6 15.7(8) 25_666 . ?
C15 C7 C6 131.1(5) 25_666 . ?
C10 C7 C8 102.0(18) 25_666 . ?
C10 C7 C8 95.1(7) 11_566 . ?
C7 C7 C8 90.9 23_655 . ?
C9 C7 C8 132.2(7) 25_666 . ?
C15 C7 C8 14.4(6) 25_666 . ?
C6 C7 C8 119.3 . . ?
C10 C7 C15 83.0(15) 25_666 11_566 ?
C10 C7 C15 57.8(4) 11_566 11_566 ?
C7 C7 C15 56.1(2) 23_655 11_566 ?
C9 C7 C15 114.7(4) 25_666 11_566 ?
C15 C7 C15 32.5(2) 25_666 11_566 ?
C6 C7 C15 110.7(4) . 11_566 ?
C8 C7 C15 37.4(3) . 11_566 ?
C10 C7 C11 27.6(10) 25_666 25_666 ?
C10 C7 C11 83.6(9) 11_566 25_666 ?
C7 C7 C11 103.87(11) 23_655 25_666 ?
C9 C7 C11 109.6(9) 25_666 25_666 ?
C15 C7 C11 102.9(7) 25_666 25_666 ?
C6 C7 C11 124.2(4) . 25_666 ?
C8 C7 C11 116.1(4) . 25_666 ?
C15 C7 C11 108.3(7) 11_566 25_666 ?
C10 C7 C8 94.3(15) 25_666 23_655 ?
C10 C7 C8 61.4(7) 11_566 23_655 ?
C7 C7 C8 54.7 23_655 23_655 ?
C9 C7 C8 107.1(5) 25_666 23_655 ?
C15 C7 C8 36.4(2) 25_666 23_655 ?
C6 C7 C8 100.9 . 23_655 ?
C8 C7 C8 36.2 . 23_655 ?
C15 C7 C8 11.8(5) 11_566 23_655 ?
C11 C7 C8 120.0(3) 25_666 23_655 ?
C10 C7 C8 164.2(18) 25_666 11_566 ?
C10 C7 C8 111.1(8) 11_566 11_566 ?
C7 C7 C8 90.7 23_655 11_566 ?
C9 C7 C8 51.6(6) 25_666 11_566 ?
C15 C7 C8 105.7(8) 25_666 11_566 ?
C6 C7 C8 36.1(3) . 11_566 ?
C8 C7 C8 91.5(4) . 11_566 ?
C15 C7 C8 103.4(6) 11_566 11_566 ?
C11 C7 C8 148.1(6) 25_666 11_566 ?
C8 C7 C8 91.6(3) 23_655 11_566 ?
C10 C7 H7A 33.9 25_666 . ?
C10 C7 H7A 88.8 11_566 . ?
C7 C7 H7A 108.7 23_655 . ?
C9 C7 H7A 107.5 25_666 . ?
C15 C7 H7A 106.8 25_666 . ?
C6 C7 H7A 121.4 . . ?
C8 C7 H7A 119.3 . . ?
C15 C7 H7A 114.3 11_566 . ?
C11 C7 H7A 6.3 25_666 . ?
C8 C7 H7A 126.1 23_655 . ?
C8 C7 H7A 142.3 11_566 . ?
C15 C8 C15 60.9(4) 25_666 11_566 ?
C15 C8 C8 80.7(4) 25_666 23_655 ?
C15 C8 C8 19.9(7) 11_566 23_655 ?
C15 C8 C6 131.9(15) 25_666 25_666 ?
C15 C8 C6 81.0(4) 11_566 25_666 ?
C8 C8 C6 64.1(3) 23_655 25_666 ?
C15 C8 C7 80.7(18) 25_666 . ?
C15 C8 C7 86.0(6) 11_566 . ?
C8 C8 C7 89.1 23_655 . ?
C6 C8 C7 127.4(6) 25_666 . ?
C15 C8 C9 144.8(10) 25_666 . ?
C15 C8 C9 87.8(7) 11_566 . ?
C8 C8 C9 68.8 23_655 . ?
C6 C8 C9 15.3(6) 25_666 . ?
C7 C8 C9 114.8 . . ?
C15 C8 C10 67.5(18) 25_666 25_666 ?
C15 C8 C10 79.7(7) 11_566 25_666 ?
C8 C8 C10 87.0 23_655 25_666 ?
C6 C8 C10 136.3(8) 25_666 25_666 ?
C7 C8 C10 13.2(5) . 25_666 ?
C9 C8 C10 125.6(4) . 25_666 ?
C15 C8 C14 39.9(13) 25_666 25_666 ?
C15 C8 C14 88.1(8) 11_566 25_666 ?
C8 C8 C14 105.13(10) 23_655 25_666 ?
C6 C8 C14 118.2(8) 25_666 25_666 ?
C7 C8 C14 112.0(4) . 25_666 ?
C9 C8 C14 132.6(4) . 25_666 ?
C10 C8 C14 100.0(8) 25_666 25_666 ?
C15 C8 C7 77.1(15) 25_666 23_655 ?
C15 C8 C7 54.0(6) 11_566 23_655 ?
C8 C8 C7 54.7 23_655 23_655 ?
C6 C8 C7 104.5(4) 25_666 23_655 ?
C7 C8 C7 34.3 . 23_655 ?
C9 C8 C7 97.9 . 23_655 ?
C10 C8 C7 34.43(17) 25_666 23_655 ?
C14 C8 C7 117.0(4) 25_666 23_655 ?
C15 C8 C10 66.2(15) 25_666 11_566 ?
C15 C8 C10 52.9(5) 11_566 11_566 ?
C8 C8 C10 58.3(2) 23_655 11_566 ?
C6 C8 C10 114.0(4) 25_666 11_566 ?
C7 C8 C10 33.1(2) . 11_566 ?
C9 C8 C10 108.8(4) . 11_566 ?
C10 C8 C10 28.67(18) 25_666 11_566 ?
C14 C8 C10 105.9(7) 25_666 11_566 ?
C7 C8 C10 11.4(4) 23_655 11_566 ?
C15 C8 C7 165.4(16) 25_666 11_566 ?
C15 C8 C7 108.8(7) 11_566 11_566 ?
C8 C8 C7 89.3 23_655 11_566 ?
C6 C8 C7 49.7(6) 25_666 11_566 ?
C7 C8 C7 88.5(4) . 11_566 ?
C9 C8 C7 34.6(3) . 11_566 ?
C10 C8 C7 101.5(6) 25_666 11_566 ?
C14 C8 C7 154.7(6) 25_666 11_566 ?
C7 C8 C7 88.4(3) 23_655 11_566 ?
C10 C8 C7 99.4(5) 11_566 11_566 ?
C15 C8 H8A 49.7 25_666 . ?
C15 C8 H8A 94.7 11_566 . ?
C8 C8 H8A 110.1 23_655 . ?
C6 C8 H8A 112.0 25_666 . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 125.5 . . ?
C10 C8 H8A 108.3 25_666 . ?
C14 C8 H8A 9.8 25_666 . ?
C7 C8 H8A 126.8 23_655 . ?
C10 C8 H8A 115.7 11_566 . ?
C7 C8 H8A 144.8 11_566 . ?
C6 C9 C7 122.8(13) 25_666 11_566 ?
C6 C9 C7 133.5(17) 25_666 25_666 ?
C7 C9 C7 54.7(6) 11_566 25_666 ?
C6 C9 C10 138.0(8) 25_666 23_655 ?
C7 C9 C10 15.4(7) 11_566 23_655 ?
C7 C9 C10 49.8(4) 25_666 23_655 ?
C6 C9 C10 148.8(11) 25_666 . ?
C7 C9 C10 50.1(4) 11_566 . ?
C7 C9 C10 15.6(7) 25_666 . ?
C10 C9 C10 40.7 23_655 . ?
C6 C9 C8 31.3(11) 25_666 . ?
C7 C9 C8 92.3(7) 11_566 . ?
C7 C9 C8 112.3(7) 25_666 . ?
C10 C9 C8 107.7 23_655 . ?
C10 C9 C8 124.4 . . ?
C6 C9 C8 39.2(9) 25_666 23_655 ?
C7 C9 C8 112.0(7) 11_566 23_655 ?
C7 C9 C8 95.2(7) 25_666 23_655 ?
C10 C9 C8 124.5 23_655 23_655 ?
C10 C9 C8 110.8 . 23_655 ?
C8 C9 C8 39.7 . 23_655 ?
C6 C9 C5 70.5(11) 25_666 25_666 ?
C7 C9 C5 141.0(8) 11_566 25_666 ?
C7 C9 C5 145.7(9) 25_666 25_666 ?
C10 C9 C5 134.2(4) 23_655 25_666 ?
C10 C9 C5 136.8(5) . 25_666 ?
C8 C9 C5 98.7(5) . 25_666 ?
C8 C9 C5 99.8(5) 23_655 25_666 ?
C6 C9 C15 26.4(9) 25_666 25_666 ?
C7 C9 C15 98.1(7) 11_566 25_666 ?
C7 C9 C15 113.5(9) 25_666 25_666 ?
C10 C9 C15 113.5(3) 23_655 25_666 ?
C10 C9 C15 126.7(3) . 25_666 ?
C8 C9 C15 6.4(2) . 25_666 ?
C8 C9 C15 34.40(12) 23_655 25_666 ?
C5 C9 C15 95.7(6) 25_666 25_666 ?
C6 C9 C15 33.3(8) 25_666 11_566 ?
C7 C9 C15 112.8(9) 11_566 11_566 ?
C7 C9 C15 100.6(8) 25_666 11_566 ?
C10 C9 C15 126.3(3) 23_655 11_566 ?
C10 C9 C15 116.2(3) . 11_566 ?
C8 C9 C15 34.78(11) . 11_566 ?
C8 C9 C15 6.1(2) 23_655 11_566 ?
C5 C9 C15 96.5(7) 25_666 11_566 ?
C15 C9 C15 29.1(2) 25_666 11_566 ?
C7 C10 C10 99.2(4) 25_666 23_655 ?
C7 C10 C7 78.2(12) 25_666 11_566 ?
C10 C10 C7 21.0(8) 23_655 11_566 ?
C7 C10 C9 51.9(15) 25_666 . ?
C10 C10 C9 71.3 23_655 . ?
C7 C10 C9 57.2(7) 11_566 . ?
C7 C10 C11 145.8(11) 25_666 . ?
C10 C10 C11 109.4 23_655 . ?
C7 C10 C11 129.0(8) 11_566 . ?
C9 C10 C11 120.4 . . ?
C7 C10 C15 78.0(18) 25_666 . ?
C10 C10 C15 90.9 23_655 . ?
C7 C10 C15 86.6(7) 11_566 . ?
C9 C10 C15 120.8 . . ?
C11 C10 C15 118.8 . . ?
C7 C10 C8 64.8(18) 25_666 25_666 ?
C10 C10 C8 93.0 23_655 25_666 ?
C7 C10 C8 84.1(8) 11_566 25_666 ?
C9 C10 C8 109.2(5) . 25_666 ?
C11 C10 C8 129.7(4) . 25_666 ?
C15 C10 C8 13.2(5) . 25_666 ?
C7 C10 C6 42.6(13) 25_666 25_666 ?
C10 C10 C6 74.21(12) 23_655 25_666 ?
C7 C10 C6 57.5(6) 11_566 25_666 ?
C9 C10 C6 9.5(4) . 25_666 ?
C11 C10 C6 128.7(4) . 25_666 ?
C15 C10 C6 112.2(4) . 25_666 ?
C8 C10 C6 100.2(8) 25_666 25_666 ?
C7 C10 C15 84.8(16) 25_666 23_655 ?
C10 C10 C15 58.3 23_655 23_655 ?
C7 C10 C15 56.3(7) 11_566 23_655 ?
C9 C10 C15 105.2 . 23_655 ?
C11 C10 C15 126.1 . 23_655 ?
C15 C10 C15 32.7 . 23_655 ?
C8 C10 C15 36.90(15) 25_666 23_655 ?
C6 C10 C15 100.0(3) 25_666 23_655 ?
C7 C10 C8 74.2(16) 25_666 11_566 ?
C10 C10 C8 58.3(2) 23_655 11_566 ?
C7 C10 C8 51.7(5) 11_566 11_566 ?
C9 C10 C8 95.6(4) . 11_566 ?
C11 C10 C8 137.2(4) . 11_566 ?
C15 C10 C8 34.9(2) . 11_566 ?
C8 C10 C8 34.7(2) 25_666 11_566 ?
C6 C10 C8 89.7(5) 25_666 11_566 ?
C15 C10 C8 11.1(4) 23_655 11_566 ?
C7 C10 C11 140.7(7) 25_666 23_655 ?
C10 C10 C11 45.1 23_655 23_655 ?
C7 C10 C11 65.2(8) 11_566 23_655 ?
C9 C10 C11 94.2 . 23_655 ?
C11 C10 C11 64.2 . 23_655 ?
C15 C10 C11 112.2 . 23_655 ?
C8 C10 C11 122.0(3) 25_666 23_655 ?
C6 C10 C11 102.1(3) 25_666 23_655 ?
C15 C10 C11 86.6 23_655 23_655 ?
C8 C10 C11 92.9(3) 11_566 23_655 ?
C12 C11 C10 120.9 . . ?
C12 C11 C7 123.3(4) . 25_666 ?
C10 C11 C7 6.7(2) . 25_666 ?
C12 C11 C11 110.1 . 23_655 ?
C10 C11 C11 70.6 . 23_655 ?
C7 C11 C11 76.13(11) 25_666 23_655 ?
C12 C11 C10 122.9 . 23_655 ?
C10 C11 C10 25.5 . 23_655 ?
C7 C11 C10 31.18(12) 25_666 23_655 ?
C11 C11 C10 45.1 23_655 23_655 ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.6 . . ?
C7 C11 H11A 116.8 25_666 . ?
C11 C11 H11A 89.3 23_655 . ?
C10 C11 H11A 111.4 23_655 . ?
C11 C12 C13 120.3 . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 120.3 . . ?
C14 C13 C13 132.5 . 24 ?
C12 C13 C13 106.5 . 24 ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C13 H13A 15.9 24 . ?
C13 C14 C15 120.9 . . ?
C13 C14 C8 127.3(4) . 25_666 ?
C15 C14 C8 9.2(4) . 25_666 ?
C13 C14 C14 109.1 . 23_655 ?
C15 C14 C14 69.7 . 23_655 ?
C8 C14 C14 74.87(11) 25_666 23_655 ?
C13 C14 C15 122.0 . 23_655 ?
C15 C14 C15 26.2 . 23_655 ?
C8 C14 C15 32.07(15) 25_666 23_655 ?
C14 C14 C15 43.5 23_655 23_655 ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.5 . . ?
C8 C14 H14A 112.7 25_666 . ?
C14 C14 H14A 91.2 23_655 . ?
C15 C14 H14A 111.8 23_655 . ?
C8 C15 C15 99.3(4) 25_666 23_655 ?
C8 C15 C8 79.4(11) 25_666 11_566 ?
C15 C15 C8 19.9(7) 23_655 11_566 ?
C8 C15 C6 36.9(13) 25_666 . ?
C15 C15 C6 72.0 23_655 . ?
C8 C15 C6 54.3(7) 11_566 . ?
C8 C15 C7 84.8(18) 25_666 25_666 ?
C15 C15 C7 91.4 23_655 25_666 ?
C8 C15 C7 89.6(7) 11_566 25_666 ?
C6 C15 C7 109.5(5) . 25_666 ?
C8 C15 C14 130.9(15) 25_666 . ?
C15 C15 C14 110.3 23_655 . ?
C8 C15 C14 124.9(7) 11_566 . ?
C6 C15 C14 119.1 . . ?
C7 C15 C14 130.7(5) 25_666 . ?
C8 C15 C10 99.3(18) 25_666 . ?
C15 C15 C10 89.1 23_655 . ?
C8 C15 C10 92.2(6) 11_566 . ?
C6 C15 C10 122.1 . . ?
C7 C15 C10 14.4(6) 25_666 . ?
C14 C15 C10 118.8 . . ?
C8 C15 C10 102.7(16) 25_666 23_655 ?
C15 C15 C10 58.3 23_655 23_655 ?
C8 C15 C10 63.4(7) 11_566 23_655 ?
C6 C15 C10 107.1 . 23_655 ?
C7 C15 C10 35.8(2) 25_666 23_655 ?
C14 C15 C10 126.0 . 23_655 ?
C10 C15 C10 30.8 . 23_655 ?
C8 C15 C7 91.0(16) 25_666 11_566 ?
C15 C15 C7 56.1(2) 23_655 11_566 ?
C8 C15 C7 56.7(4) 11_566 11_566 ?
C6 C15 C7 95.6(4) . 11_566 ?
C7 C15 C7 35.3(2) 25_666 11_566 ?
C14 C15 C7 137.9(5) . 11_566 ?
C10 C15 C7 35.6(3) . 11_566 ?
C10 C15 C7 12.2(5) 23_655 11_566 ?
C8 C15 C9 28.7(10) 25_666 25_666 ?
C15 C15 C9 74.30(12) 23_655 25_666 ?
C8 C15 C9 55.1(6) 11_566 25_666 ?
C6 C15 C9 10.5(3) . 25_666 ?
C7 C15 C9 99.4(7) 25_666 25_666 ?
C14 C15 C9 128.5(3) . 25_666 ?
C10 C15 C9 112.4(4) . 25_666 ?
C10 C15 C9 100.7(3) 23_655 25_666 ?
C7 C15 C9 88.8(5) 11_566 25_666 ?
C8 C15 C14 129.7(11) 25_666 23_655 ?
C15 C15 C14 43.5 23_655 23_655 ?
C8 C15 C14 59.9(7) 11_566 23_655 ?
C6 C15 C14 93.1 . 23_655 ?
C7 C15 C14 120.1(3) 25_666 23_655 ?
C14 C15 C14 66.9 . 23_655 ?
C10 C15 C14 109.7 . 23_655 ?
C10 C15 C14 85.2 23_655 23_655 ?
C7 C15 C14 89.9(3) 11_566 23_655 ?
C9 C15 C14 101.0(2) 25_666 23_655 ?
O1 Cu1 O1 88.98(18) 19_666 4_556 ?
O1 Cu1 O2 167.81(10) 19_666 . ?
O1 Cu1 O2 89.81(12) 4_556 . ?
O1 Cu1 O2 89.81(12) 19_666 22_665 ?
O1 Cu1 O2 167.80(10) 4_556 22_665 ?
O2 Cu1 O2 88.82(15) . 22_665 ?
O1 Cu1 O1W 94.78(16) 19_666 . ?
O1 Cu1 O1W 94.78(16) 4_556 . ?
O2 Cu1 O1W 97.41(16) . . ?
O2 Cu1 O1W 97.41(15) 22_665 . ?
O1 Cu1 Cu1 83.72(7) 19_666 19_666 ?
O1 Cu1 Cu1 83.72(7) 4_556 19_666 ?
O2 Cu1 Cu1 84.08(7) . 19_666 ?
O2 Cu1 Cu1 84.08(7) 22_665 19_666 ?
O1W Cu1 Cu1 177.9(2) . 19_666 ?
C1 O1 Cu1 123.4(2) . 19_666 ?
C1 O2 Cu1 122.7(2) . . ?

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 C1 C2 C4 0.4(6) . . . . ?
O2 C1 C2 C4 -177.0(4) . . . . ?
O1 C1 C2 C3 177.0(4) . . . . ?
O2 C1 C2 C3 -0.5(6) . . . . ?
C4 C2 C3 C2 0.5(9) . . . 23_655 ?
C1 C2 C3 C2 -176.0(3) . . . 23_655 ?
C3 C2 C4 C5 -9.5(9) . . . . ?
C1 C2 C4 C5 167.1(5) . . . . ?
C2 C4 C5 C4 17.5(11) . . . 23_655 ?
C2 C4 C5 C6 -175.4(4) . . . . ?
C2 C4 C5 C9 162.3(7) . . . 25_666 ?
C4 C5 C6 C9 -75.3(3) . . . 25_666 ?
C4 C5 C6 C9 91.2(6) 23_655 . . 25_666 ?
C4 C5 C6 C8 56.8(4) . . . 11_566 ?
C4 C5 C6 C8 -136.7(9) 23_655 . . 11_566 ?
C9 C5 C6 C8 132.1(4) 25_666 . . 11_566 ?
C4 C5 C6 C8 130.9(9) . . . 25_666 ?
C4 C5 C6 C8 -62.6(4) 23_655 . . 25_666 ?
C9 C5 C6 C8 -153.8(7) 25_666 . . 25_666 ?
C4 C5 C6 C15 70.1(5) . . . 23_655 ?
C4 C5 C6 C15 -123.4(4) 23_655 . . 23_655 ?
C9 C5 C6 C15 145.4(2) 25_666 . . 23_655 ?
C4 C5 C6 C15 118.2(5) . . . . ?
C4 C5 C6 C15 -75.3(4) 23_655 . . . ?
C9 C5 C6 C15 -166.5(2) 25_666 . . . ?
C4 C5 C6 C7 -59.2(4) . . . . ?
C4 C5 C6 C7 107.3(4) 23_655 . . . ?
C9 C5 C6 C7 16.1(2) 25_666 . . . ?
C4 C5 C6 C7 -102.7(4) . . . 23_655 ?
C4 C5 C6 C7 63.8(4) 23_655 . . 23_655 ?
C9 C5 C6 C7 -27.4(2) 25_666 . . 23_655 ?
C4 C5 C6 C10 -66.0(4) . . . 25_666 ?
C4 C5 C6 C10 100.6(5) 23_655 . . 25_666 ?
C9 C5 C6 C10 9.35(6) 25_666 . . 25_666 ?
C4 C5 C6 C10 -96.8(5) . . . 11_566 ?
C4 C5 C6 C10 69.7(4) 23_655 . . 11_566 ?
C9 C5 C6 C10 -21.5(3) 25_666 . . 11_566 ?
C9 C6 C7 C10 -10.4(5) 25_666 . . 25_666 ?
C8 C6 C7 C10 -178.1(18) 11_566 . . 25_666 ?
C8 C6 C7 C10 128.6(14) 25_666 . . 25_666 ?
C15 C6 C7 C10 178.1(15) 23_655 . . 25_666 ?
C15 C6 C7 C10 139.2(15) . . . 25_666 ?
C7 C6 C7 C10 59.0(15) 23_655 . . 25_666 ?
C5 C6 C7 C10 -43.2(15) . . . 25_666 ?
C10 C6 C7 C10 44.8(9) 11_566 . . 25_666 ?
C9 C6 C7 C10 -55.2(7) 25_666 . . 11_566 ?
C8 C6 C7 C10 137.1(11) 11_566 . . 11_566 ?
C8 C6 C7 C10 83.9(5) 25_666 . . 11_566 ?
C15 C6 C7 C10 133.3(7) 23_655 . . 11_566 ?
C15 C6 C7 C10 94.5(7) . . . 11_566 ?
C7 C6 C7 C10 14.2(7) 23_655 . . 11_566 ?
C5 C6 C7 C10 -88.0(7) . . . 11_566 ?
C10 C6 C7 C10 -44.8(9) 25_666 . . 11_566 ?
C9 C6 C7 C7 -69.4(11) 25_666 . . 23_655 ?
C8 C6 C7 C7 122.9(4) 11_566 . . 23_655 ?
C8 C6 C7 C7 69.6(4) 25_666 . . 23_655 ?
C15 C6 C7 C7 119.1 23_655 . . 23_655 ?
C15 C6 C7 C7 80.2 . . . 23_655 ?
C5 C6 C7 C7 -102.2 . . . 23_655 ?
C10 C6 C7 C7 -59.0(15) 25_666 . . 23_655 ?
C10 C6 C7 C7 -14.2(7) 11_566 . . 23_655 ?
C8 C6 C7 C9 -167.7(15) 11_566 . . 25_666 ?
C8 C6 C7 C9 139.0(11) 25_666 . . 25_666 ?
C15 C6 C7 C9 -171.5(11) 23_655 . . 25_666 ?
C15 C6 C7 C9 149.6(11) . . . 25_666 ?
C7 C6 C7 C9 69.4(11) 23_655 . . 25_666 ?
C5 C6 C7 C9 -32.8(11) . . . 25_666 ?
C10 C6 C7 C9 10.4(5) 25_666 . . 25_666 ?
C10 C6 C7 C9 55.2(7) 11_566 . . 25_666 ?
C9 C6 C7 C15 -138.0(11) 25_666 . . 25_666 ?
C8 C6 C7 C15 54.4(6) 11_566 . . 25_666 ?
C8 C6 C7 C15 1.1 25_666 . . 25_666 ?
C15 C6 C7 C15 50.5(4) 23_655 . . 25_666 ?
C15 C6 C7 C15 11.7(4) . . . 25_666 ?
C7 C6 C7 C15 -68.6(4) 23_655 . . 25_666 ?
C5 C6 C7 C15 -170.8(4) . . . 25_666 ?
C10 C6 C7 C15 -127.6(13) 25_666 . . 25_666 ?
C10 C6 C7 C15 -82.8(5) 11_566 . . 25_666 ?
C9 C6 C7 C8 -148.3(11) 25_666 . . . ?
C8 C6 C7 C8 44.1(4) 11_566 . . . ?
C8 C6 C7 C8 -9.2(4) 25_666 . . . ?
C15 C6 C7 C8 40.3 23_655 . . . ?
C15 C6 C7 C8 1.4 . . . . ?
C7 C6 C7 C8 -78.9 23_655 . . . ?
C5 C6 C7 C8 178.9 . . . . ?
C10 C6 C7 C8 -137.9(15) 25_666 . . . ?
C10 C6 C7 C8 -93.1(7) 11_566 . . . ?
C9 C6 C7 C15 -107.9(10) 25_666 . . 11_566 ?
C8 C6 C7 C15 84.4(7) 11_566 . . 11_566 ?
C8 C6 C7 C15 31.10(15) 25_666 . . 11_566 ?
C15 C6 C7 C15 80.6(4) 23_655 . . 11_566 ?
C15 C6 C7 C15 41.7(4) . . . 11_566 ?
C7 C6 C7 C15 -38.5(4) 23_655 . . 11_566 ?
C5 C6 C7 C15 -140.7(4) . . . 11_566 ?
C10 C6 C7 C15 -97.5(12) 25_666 . . 11_566 ?
C10 C6 C7 C15 -52.8(4) 11_566 . . 11_566 ?
C9 C6 C7 C11 23.6(10) 25_666 . . 25_666 ?
C8 C6 C7 C11 -144.1(4) 11_566 . . 25_666 ?
C8 C6 C7 C11 162.6(6) 25_666 . . 25_666 ?
C15 C6 C7 C11 -147.92(18) 23_655 . . 25_666 ?
C15 C6 C7 C11 173.19(18) . . . 25_666 ?
C7 C6 C7 C11 92.97(18) 23_655 . . 25_666 ?
C5 C6 C7 C11 -9.23(18) . . . 25_666 ?
C10 C6 C7 C11 34.0(14) 25_666 . . 25_666 ?
C10 C6 C7 C11 78.7(8) 11_566 . . 25_666 ?
C9 C6 C7 C8 -114.8(11) 25_666 . . 23_655 ?
C8 C6 C7 C8 77.5(4) 11_566 . . 23_655 ?
C8 C6 C7 C8 24.3(4) 25_666 . . 23_655 ?
C15 C6 C7 C8 73.7 23_655 . . 23_655 ?
C15 C6 C7 C8 34.9 . . . 23_655 ?
C7 C6 C7 C8 -45.4 23_655 . . 23_655 ?
C5 C6 C7 C8 -147.6 . . . 23_655 ?
C10 C6 C7 C8 -104.4(15) 25_666 . . 23_655 ?
C10 C6 C7 C8 -59.6(7) 11_566 . . 23_655 ?
C9 C6 C7 C8 167.7(15) 25_666 . . 11_566 ?
C8 C6 C7 C8 -53.3(6) 25_666 . . 11_566 ?
C15 C6 C7 C8 -3.8(4) 23_655 . . 11_566 ?
C15 C6 C7 C8 -42.7(4) . . . 11_566 ?
C7 C6 C7 C8 -122.9(4) 23_655 . . 11_566 ?
C5 C6 C7 C8 134.9(4) . . . 11_566 ?
C10 C6 C7 C8 178.1(18) 25_666 . . 11_566 ?
C10 C6 C7 C8 -137.1(11) 11_566 . . 11_566 ?
C10 C7 C8 C15 0.0 25_666 . . 25_666 ?
C10 C7 C8 C15 60.2(4) 11_566 . . 25_666 ?
C7 C7 C8 C15 80.8(4) 23_655 . . 25_666 ?
C9 C7 C8 C15 136.2(2) 25_666 . . 25_666 ?
C6 C7 C8 C15 147.3(4) . . . 25_666 ?
C15 C7 C8 C15 61.1(3) 11_566 . . 25_666 ?
C11 C7 C8 C15 -25.2(5) 25_666 . . 25_666 ?
C8 C7 C8 C15 80.8(4) 23_655 . . 25_666 ?
C8 C7 C8 C15 171.5(4) 11_566 . . 25_666 ?
C10 C7 C8 C15 -61.1(4) 25_666 . . 11_566 ?
C10 C7 C8 C15 -0.9 11_566 . . 11_566 ?
C7 C7 C8 C15 19.7(7) 23_655 . . 11_566 ?
C9 C7 C8 C15 75.09(15) 25_666 . . 11_566 ?
C15 C7 C8 C15 -61.1(4) 25_666 . . 11_566 ?
C6 C7 C8 C15 86.2(7) . . . 11_566 ?
C11 C7 C8 C15 -86.3(9) 25_666 . . 11_566 ?
C8 C7 C8 C15 19.7(7) 23_655 . . 11_566 ?
C8 C7 C8 C15 110.4(7) 11_566 . . 11_566 ?
C10 C7 C8 C8 -80.8(4) 25_666 . . 23_655 ?
C10 C7 C8 C8 -20.6(8) 11_566 . . 23_655 ?
C7 C7 C8 C8 0.0 23_655 . . 23_655 ?
C9 C7 C8 C8 55.4(6) 25_666 . . 23_655 ?
C15 C7 C8 C8 -80.8(4) 25_666 . . 23_655 ?
C6 C7 C8 C8 66.5 . . . 23_655 ?
C15 C7 C8 C8 -19.7(7) 11_566 . . 23_655 ?
C11 C7 C8 C8 -105.96(14) 25_666 . . 23_655 ?
C8 C7 C8 C8 90.7 11_566 . . 23_655 ?
C10 C7 C8 C6 -136.59(16) 25_666 . . 25_666 ?
C10 C7 C8 C6 -76.4(2) 11_566 . . 25_666 ?
C7 C7 C8 C6 -55.8(5) 23_655 . . 25_666 ?
C9 C7 C8 C6 -0.36(6) 25_666 . . 25_666 ?
C15 C7 C8 C6 -136.55(15) 25_666 . . 25_666 ?
C6 C7 C8 C6 10.7(5) . . . 25_666 ?
C15 C7 C8 C6 -75.5(2) 11_566 . . 25_666 ?
C11 C7 C8 C6 -161.7(7) 25_666 . . 25_666 ?
C8 C7 C8 C6 -55.8(5) 23_655 . . 25_666 ?
C8 C7 C8 C6 35.0(5) 11_566 . . 25_666 ?
C10 C7 C8 C9 -146.8(4) 25_666 . . . ?
C10 C7 C8 C9 -86.6(8) 11_566 . . . ?
C7 C7 C8 C9 -66.0 23_655 . . . ?
C9 C7 C8 C9 -10.6(6) 25_666 . . . ?
C15 C7 C8 C9 -146.8(4) 25_666 . . . ?
C6 C7 C8 C9 0.5 . . . . ?
C15 C7 C8 C9 -85.7(7) 11_566 . . . ?
C11 C7 C8 C9 -171.98(14) 25_666 . . . ?
C8 C7 C8 C9 -66.0 23_655 . . . ?
C8 C7 C8 C9 24.7 11_566 . . . ?
C10 C7 C8 C10 60.2(4) 11_566 . . 25_666 ?
C7 C7 C8 C10 80.8(4) 23_655 . . 25_666 ?
C9 C7 C8 C10 136.2(2) 25_666 . . 25_666 ?
C15 C7 C8 C10 0.0 25_666 . . 25_666 ?
C6 C7 C8 C10 147.3(4) . . . 25_666 ?
C15 C7 C8 C10 61.1(3) 11_566 . . 25_666 ?
C11 C7 C8 C10 -25.1(5) 25_666 . . 25_666 ?
C8 C7 C8 C10 80.8(4) 23_655 . . 25_666 ?
C8 C7 C8 C10 171.5(4) 11_566 . . 25_666 ?
C10 C7 C8 C14 25.2(5) 25_666 . . 25_666 ?
C10 C7 C8 C14 85.4(9) 11_566 . . 25_666 ?
C7 C7 C8 C14 105.96(14) 23_655 . . 25_666 ?
C9 C7 C8 C14 161.4(7) 25_666 . . 25_666 ?
C15 C7 C8 C14 25.2(5) 25_666 . . 25_666 ?
C6 C7 C8 C14 172.48(14) . . . 25_666 ?
C15 C7 C8 C14 86.3(9) 11_566 . . 25_666 ?
C11 C7 C8 C14 0.0 25_666 . . 25_666 ?
C8 C7 C8 C14 105.96(15) 23_655 . . 25_666 ?
C8 C7 C8 C14 -163.31(13) 11_566 . . 25_666 ?
C10 C7 C8 C7 -80.8(4) 25_666 . . 23_655 ?
C10 C7 C8 C7 -20.6(8) 11_566 . . 23_655 ?
C9 C7 C8 C7 55.4(6) 25_666 . . 23_655 ?
C15 C7 C8 C7 -80.8(4) 25_666 . . 23_655 ?
C6 C7 C8 C7 66.5 . . . 23_655 ?
C15 C7 C8 C7 -19.7(7) 11_566 . . 23_655 ?
C11 C7 C8 C7 -105.96(14) 25_666 . . 23_655 ?
C8 C7 C8 C7 0.0 23_655 . . 23_655 ?
C8 C7 C8 C7 90.7 11_566 . . 23_655 ?
C10 C7 C8 C10 -60.2(4) 25_666 . . 11_566 ?
C7 C7 C8 C10 20.6(8) 23_655 . . 11_566 ?
C9 C7 C8 C10 76.02(18) 25_666 . . 11_566 ?
C15 C7 C8 C10 -60.2(4) 25_666 . . 11_566 ?
C6 C7 C8 C10 87.1(8) . . . 11_566 ?
C15 C7 C8 C10 0.9 11_566 . . 11_566 ?
C11 C7 C8 C10 -85.4(9) 25_666 . . 11_566 ?
C8 C7 C8 C10 20.6(8) 23_655 . . 11_566 ?
C8 C7 C8 C10 111.3(8) 11_566 . . 11_566 ?
C10 C7 C8 C7 -170.1(4) 25_666 . . 11_566 ?
C10 C7 C8 C7 -109.9(8) 11_566 . . 11_566 ?
C7 C7 C8 C7 -89.3 23_655 . . 11_566 ?
C9 C7 C8 C7 -33.9(6) 25_666 . . 11_566 ?
C15 C7 C8 C7 -170.1(4) 25_666 . . 11_566 ?
C6 C7 C8 C7 -22.8 . . . 11_566 ?
C15 C7 C8 C7 -109.0(7) 11_566 . . 11_566 ?
C11 C7 C8 C7 164.72(14) 25_666 . . 11_566 ?
C8 C7 C8 C7 -89.3 23_655 . . 11_566 ?
C8 C7 C8 C7 1.4 11_566 . . 11_566 ?
C15 C8 C9 C6 37.4(19) 25_666 . . 25_666 ?
C15 C8 C9 C6 63.2(9) 11_566 . . 25_666 ?
C8 C8 C9 C6 69.2(12) 23_655 . . 25_666 ?
C7 C8 C9 C6 147.7(12) . . . 25_666 ?
C10 C8 C9 C6 138.9(13) 25_666 . . 25_666 ?
C14 C8 C9 C6 -22.2(11) 25_666 . . 25_666 ?
C7 C8 C9 C6 116.4(12) 23_655 . . 25_666 ?
C10 C8 C9 C6 112.5(12) 11_566 . . 25_666 ?
C7 C8 C9 C6 -168.2(16) 11_566 . . 25_666 ?
C15 C8 C9 C7 -154(3) 25_666 . . 11_566 ?
C15 C8 C9 C7 -128.6(10) 11_566 . . 11_566 ?
C8 C8 C9 C7 -122.6(4) 23_655 . . 11_566 ?
C6 C8 C9 C7 168.2(16) 25_666 . . 11_566 ?
C7 C8 C9 C7 -44.1(4) . . . 11_566 ?
C10 C8 C9 C7 -52.9(5) 25_666 . . 11_566 ?
C14 C8 C9 C7 146.0(5) 25_666 . . 11_566 ?
C7 C8 C9 C7 -75.4(4) 23_655 . . 11_566 ?
C10 C8 C9 C7 -79.2(6) 11_566 . . 11_566 ?
C15 C8 C9 C7 -102(3) 25_666 . . 25_666 ?
C15 C8 C9 C7 -76.1(5) 11_566 . . 25_666 ?
C8 C8 C9 C7 -70.1(4) 23_655 . . 25_666 ?
C6 C8 C9 C7 -139.2(14) 25_666 . . 25_666 ?
C7 C8 C9 C7 8.5(4) . . . 25_666 ?
C10 C8 C9 C7 -0.37(8) 25_666 . . 25_666 ?
C14 C8 C9 C7 -161.4(6) 25_666 . . 25_666 ?
C7 C8 C9 C7 -22.9(4) 23_655 . . 25_666 ?
C10 C8 C9 C7 -26.70(17) 11_566 . . 25_666 ?
C7 C8 C9 C7 52.5(5) 11_566 . . 25_666 ?
C15 C8 C9 C10 -155(3) 25_666 . . 23_655 ?
C15 C8 C9 C10 -129.0(6) 11_566 . . 23_655 ?
C8 C8 C9 C10 -123.0 23_655 . . 23_655 ?
C6 C8 C9 C10 167.8(12) 25_666 . . 23_655 ?
C7 C8 C9 C10 -44.5 . . . 23_655 ?
C10 C8 C9 C10 -53.3(3) 25_666 . . 23_655 ?
C14 C8 C9 C10 145.6(2) 25_666 . . 23_655 ?
C7 C8 C9 C10 -75.8 23_655 . . 23_655 ?
C10 C8 C9 C10 -79.7(3) 11_566 . . 23_655 ?
C7 C8 C9 C10 -0.4(4) 11_566 . . 23_655 ?
C15 C8 C9 C10 -113(3) 25_666 . . . ?
C15 C8 C9 C10 -87.3(6) 11_566 . . . ?
C8 C8 C9 C10 -81.3 23_655 . . . ?
C6 C8 C9 C10 -150.5(12) 25_666 . . . ?
C7 C8 C9 C10 -2.8 . . . . ?
C10 C8 C9 C10 -11.6(3) 25_666 . . . ?
C14 C8 C9 C10 -172.7(2) 25_666 . . . ?
C7 C8 C9 C10 -34.1 23_655 . . . ?
C10 C8 C9 C10 -37.9(3) 11_566 . . . ?
C7 C8 C9 C10 41.3(4) 11_566 . . . ?
C15 C8 C9 C8 -32(3) 25_666 . . 23_655 ?
C15 C8 C9 C8 -6.0(6) 11_566 . . 23_655 ?
C6 C8 C9 C8 -69.2(12) 25_666 . . 23_655 ?
C7 C8 C9 C8 78.5 . . . 23_655 ?
C10 C8 C9 C8 69.7(3) 25_666 . . 23_655 ?
C14 C8 C9 C8 -91.4(2) 25_666 . . 23_655 ?
C7 C8 C9 C8 47.2 23_655 . . 23_655 ?
C10 C8 C9 C8 43.4(3) 11_566 . . 23_655 ?
C7 C8 C9 C8 122.6(4) 11_566 . . 23_655 ?
C15 C8 C9 C5 63(3) 25_666 . . 25_666 ?
C15 C8 C9 C5 88.9(7) 11_566 . . 25_666 ?
C8 C8 C9 C5 94.90(19) 23_655 . . 25_666 ?
C6 C8 C9 C5 25.7(11) 25_666 . . 25_666 ?
C7 C8 C9 C5 173.44(19) . . . 25_666 ?
C10 C8 C9 C5 164.6(5) 25_666 . . 25_666 ?
C14 C8 C9 C5 3.55(5) 25_666 . . 25_666 ?
C7 C8 C9 C5 142.1(2) 23_655 . . 25_666 ?
C10 C8 C9 C5 138.3(4) 11_566 . . 25_666 ?
C7 C8 C9 C5 -142.5(5) 11_566 . . 25_666 ?
C15 C8 C9 C15 26(2) 11_566 . . 25_666 ?
C8 C8 C9 C15 32(3) 23_655 . . 25_666 ?
C6 C8 C9 C15 -37.4(19) 25_666 . . 25_666 ?
C7 C8 C9 C15 110(3) . . . 25_666 ?
C10 C8 C9 C15 101(3) 25_666 . . 25_666 ?
C14 C8 C9 C15 -60(3) 25_666 . . 25_666 ?
C7 C8 C9 C15 79(3) 23_655 . . 25_666 ?
C10 C8 C9 C15 75(3) 11_566 . . 25_666 ?
C7 C8 C9 C15 154(3) 11_566 . . 25_666 ?
C15 C8 C9 C15 -26(2) 25_666 . . 11_566 ?
C8 C8 C9 C15 6.0(6) 23_655 . . 11_566 ?
C6 C8 C9 C15 -63.2(10) 25_666 . . 11_566 ?
C7 C8 C9 C15 84.5(6) . . . 11_566 ?
C10 C8 C9 C15 75.7(5) 25_666 . . 11_566 ?
C14 C8 C9 C15 -85.4(7) 25_666 . . 11_566 ?
C7 C8 C9 C15 53.2(6) 23_655 . . 11_566 ?
C10 C8 C9 C15 49.4(4) 11_566 . . 11_566 ?
C7 C8 C9 C15 128.6(10) 11_566 . . 11_566 ?
C6 C9 C10 C7 12.4(6) 25_666 . . 25_666 ?
C7 C9 C10 C7 101(2) 11_566 . . 25_666 ?
C10 C9 C10 C7 118.7(14) 23_655 . . 25_666 ?
C8 C9 C10 C7 42.1(14) . . . 25_666 ?
C8 C9 C10 C7 -0.4(14) 23_655 . . 25_666 ?
C5 C9 C10 C7 -132.4(13) 25_666 . . 25_666 ?
C15 C9 C10 C7 34.7(14) 25_666 . . 25_666 ?
C15 C9 C10 C7 2.7(11) 11_566 . . 25_666 ?
C6 C9 C10 C10 -106.3(10) 25_666 . . 23_655 ?
C7 C9 C10 C10 -17.3(9) 11_566 . . 23_655 ?
C7 C9 C10 C10 -118.7(14) 25_666 . . 23_655 ?
C8 C9 C10 C10 -76.6 . . . 23_655 ?
C8 C9 C10 C10 -119.1 23_655 . . 23_655 ?
C5 C9 C10 C10 108.9(3) 25_666 . . 23_655 ?
C15 C9 C10 C10 -84.02(17) 25_666 . . 23_655 ?
C15 C9 C10 C10 -116.1(2) 11_566 . . 23_655 ?
C6 C9 C10 C7 -89.0(16) 25_666 . . 11_566 ?
C7 C9 C10 C7 -101(2) 25_666 . . 11_566 ?
C10 C9 C10 C7 17.3(9) 23_655 . . 11_566 ?
C8 C9 C10 C7 -59.3(9) . . . 11_566 ?
C8 C9 C10 C7 -101.8(9) 23_655 . . 11_566 ?
C5 C9 C10 C7 126.2(12) 25_666 . . 11_566 ?
C15 C9 C10 C7 -66.7(8) 25_666 . . 11_566 ?
C15 C9 C10 C7 -98.7(11) 11_566 . . 11_566 ?
C6 C9 C10 C11 151.7(10) 25_666 . . . ?
C7 C9 C10 C11 -119.3(9) 11_566 . . . ?
C7 C9 C10 C11 139.3(14) 25_666 . . . ?
C10 C9 C10 C11 -102.0 23_655 . . . ?
C8 C9 C10 C11 -178.6 . . . . ?
C8 C9 C10 C11 138.9 23_655 . . . ?
C5 C9 C10 C11 6.9(3) 25_666 . . . ?
C15 C9 C10 C11 174.00(17) 25_666 . . . ?
C15 C9 C10 C11 142.0(2) 11_566 . . . ?
C6 C9 C10 C15 -26.7(10) 25_666 . . . ?
C7 C9 C10 C15 62.2(9) 11_566 . . . ?
C7 C9 C10 C15 -39.2(14) 25_666 . . . ?
C10 C9 C10 C15 79.5 23_655 . . . ?
C8 C9 C10 C15 2.9 . . . . ?
C8 C9 C10 C15 -39.6 23_655 . . . ?
C5 C9 C10 C15 -171.6(3) 25_666 . . . ?
C15 C9 C10 C15 -4.47(17) 25_666 . . . ?
C15 C9 C10 C15 -36.5(2) 11_566 . . . ?
C6 C9 C10 C8 -19.7(9) 25_666 . . 25_666 ?
C7 C9 C10 C8 69.3(8) 11_566 . . 25_666 ?
C7 C9 C10 C8 -32.1(13) 25_666 . . 25_666 ?
C10 C9 C10 C8 86.61(16) 23_655 . . 25_666 ?
C8 C9 C10 C8 9.99(16) . . . 25_666 ?
C8 C9 C10 C8 -32.54(16) 23_655 . . 25_666 ?
C5 C9 C10 C8 -164.5(5) 25_666 . . 25_666 ?
C15 C9 C10 C8 2.6 25_666 . . 25_666 ?
C15 C9 C10 C8 -29.4(2) 11_566 . . 25_666 ?
C7 C9 C10 C6 89.0(17) 11_566 . . 25_666 ?
C7 C9 C10 C6 -12.4(5) 25_666 . . 25_666 ?
C10 C9 C10 C6 106.3(10) 23_655 . . 25_666 ?
C8 C9 C10 C6 29.7(10) . . . 25_666 ?
C8 C9 C10 C6 -12.9(10) 23_655 . . 25_666 ?
C5 C9 C10 C6 -144.9(10) 25_666 . . 25_666 ?
C15 C9 C10 C6 22.3(9) 25_666 . . 25_666 ?
C15 C9 C10 C6 -9.8(8) 11_566 . . 25_666 ?
C6 C9 C10 C15 -58.2(10) 25_666 . . 23_655 ?
C7 C9 C10 C15 30.8(9) 11_566 . . 23_655 ?
C7 C9 C10 C15 -70.6(14) 25_666 . . 23_655 ?
C10 C9 C10 C15 48.1 23_655 . . 23_655 ?
C8 C9 C10 C15 -28.5 . . . 23_655 ?
C8 C9 C10 C15 -71.0 23_655 . . 23_655 ?
C5 C9 C10 C15 157.0(3) 25_666 . . 23_655 ?
C15 C9 C10 C15 -35.89(17) 25_666 . . 23_655 ?
C15 C9 C10 C15 -67.9(2) 11_566 . . 23_655 ?
C6 C9 C10 C8 -52.5(11) 25_666 . . 11_566 ?
C7 C9 C10 C8 36.5(6) 11_566 . . 11_566 ?
C7 C9 C10 C8 -64.9(16) 25_666 . . 11_566 ?
C10 C9 C10 C8 53.8(3) 23_655 . . 11_566 ?
C8 C9 C10 C8 -22.8(3) . . . 11_566 ?
C8 C9 C10 C8 -65.3(3) 23_655 . . 11_566 ?
C5 C9 C10 C8 162.7(6) 25_666 . . 11_566 ?
C15 C9 C10 C8 -30.20(19) 25_666 . . 11_566 ?
C15 C9 C10 C8 -62.2(5) 11_566 . . 11_566 ?
C6 C9 C10 C11 -145.8(10) 25_666 . . 23_655 ?
C7 C9 C10 C11 -56.8(9) 11_566 . . 23_655 ?
C7 C9 C10 C11 -158.2(14) 25_666 . . 23_655 ?
C10 C9 C10 C11 -39.5 23_655 . . 23_655 ?
C8 C9 C10 C11 -116.1 . . . 23_655 ?
C8 C9 C10 C11 -158.6 23_655 . . 23_655 ?
C5 C9 C10 C11 69.4(3) 25_666 . . 23_655 ?
C15 C9 C10 C11 -123.49(17) 25_666 . . 23_655 ?
C15 C9 C10 C11 -155.5(2) 11_566 . . 23_655 ?
C7 C10 C11 C12 -113(3) 25_666 . . . ?
C10 C10 C11 C12 102.3 23_655 . . . ?
C7 C10 C11 C12 111.0(8) 11_566 . . . ?
C9 C10 C11 C12 -178.5 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C8 C10 C11 C12 -9.1(3) 25_666 . . . ?
C6 C10 C11 C12 -172.7(2) 25_666 . . . ?
C15 C10 C11 C12 38.0 23_655 . . . ?
C8 C10 C11 C12 38.4(3) 11_566 . . . ?
C11 C10 C11 C12 102.3 23_655 . . . ?
C10 C10 C11 C7 -145(3) 23_655 . . 25_666 ?
C7 C10 C11 C7 -136(3) 11_566 . . 25_666 ?
C9 C10 C11 C7 -66(3) . . . 25_666 ?
C15 C10 C11 C7 113(3) . . . 25_666 ?
C8 C10 C11 C7 104(3) 25_666 . . 25_666 ?
C6 C10 C11 C7 -60(3) 25_666 . . 25_666 ?
C15 C10 C11 C7 151(3) 23_655 . . 25_666 ?
C8 C10 C11 C7 151(3) 11_566 . . 25_666 ?
C11 C10 C11 C7 -145(3) 23_655 . . 25_666 ?
C7 C10 C11 C11 145(3) 25_666 . . 23_655 ?
C10 C10 C11 C11 0.0 23_655 . . 23_655 ?
C7 C10 C11 C11 8.7(8) 11_566 . . 23_655 ?
C9 C10 C11 C11 79.2 . . . 23_655 ?
C15 C10 C11 C11 -102.3 . . . 23_655 ?
C8 C10 C11 C11 -111.4(3) 25_666 . . 23_655 ?
C6 C10 C11 C11 84.9(2) 25_666 . . 23_655 ?
C15 C10 C11 C11 -64.3 23_655 . . 23_655 ?
C8 C10 C11 C11 -63.9(3) 11_566 . . 23_655 ?
C7 C10 C11 C10 145(3) 25_666 . . 23_655 ?
C7 C10 C11 C10 8.7(8) 11_566 . . 23_655 ?
C9 C10 C11 C10 79.2 . . . 23_655 ?
C15 C10 C11 C10 -102.3 . . . 23_655 ?
C8 C10 C11 C10 -111.4(3) 25_666 . . 23_655 ?
C6 C10 C11 C10 85.0(2) 25_666 . . 23_655 ?
C15 C10 C11 C10 -64.3 23_655 . . 23_655 ?
C8 C10 C11 C10 -63.9(3) 11_566 . . 23_655 ?
C11 C10 C11 C10 0.0 23_655 . . 23_655 ?
C10 C11 C12 C13 0.0 . . . . ?
C7 C11 C12 C13 -7.39(18) 25_666 . . . ?
C11 C11 C12 C13 78.9 23_655 . . . ?
C10 C11 C12 C13 30.0 23_655 . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C13 171.7 . . . 24 ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C13 C14 C15 -169.2 24 . . . ?
C12 C13 C14 C8 8.0(2) . . . 25_666 ?
C13 C13 C14 C8 -161.2(2) 24 . . 25_666 ?
C12 C13 C14 C14 -77.2 . . . 23_655 ?
C13 C13 C14 C14 113.6 24 . . 23_655 ?
C12 C13 C14 C15 -30.7 . . . 23_655 ?
C13 C13 C14 C15 160.1 24 . . 23_655 ?
C9 C6 C15 C8 -34.6(18) 25_666 . . 25_666 ?
C8 C6 C15 C8 -125(3) 11_566 . . 25_666 ?
C15 C6 C15 C8 -136(2) 23_655 . . 25_666 ?
C7 C6 C15 C8 -60(2) . . . 25_666 ?
C7 C6 C15 C8 -20(2) 23_655 . . 25_666 ?
C5 C6 C15 C8 123(2) . . . 25_666 ?
C10 C6 C15 C8 -53(2) 25_666 . . 25_666 ?
C10 C6 C15 C8 -21(2) 11_566 . . 25_666 ?
C9 C6 C15 C15 101.1(8) 25_666 . . 23_655 ?
C8 C6 C15 C15 10.2(8) 11_566 . . 23_655 ?
C8 C6 C15 C15 136(2) 25_666 . . 23_655 ?
C7 C6 C15 C15 75.6 . . . 23_655 ?
C7 C6 C15 C15 115.7 23_655 . . 23_655 ?
C5 C6 C15 C15 -101.7 . . . 23_655 ?
C10 C6 C15 C15 83.14(19) 25_666 . . 23_655 ?
C10 C6 C15 C15 115.1(2) 11_566 . . 23_655 ?
C9 C6 C15 C8 90.9(13) 25_666 . . 11_566 ?
C8 C6 C15 C8 125(3) 25_666 . . 11_566 ?
C15 C6 C15 C8 -10.2(8) 23_655 . . 11_566 ?
C7 C6 C15 C8 65.4(8) . . . 11_566 ?
C7 C6 C15 C8 105.5(8) 23_655 . . 11_566 ?
C5 C6 C15 C8 -111.9(8) . . . 11_566 ?
C10 C6 C15 C8 72.9(7) 25_666 . . 11_566 ?
C10 C6 C15 C8 104.9(9) 11_566 . . 11_566 ?
C9 C6 C15 C7 16.2(7) 25_666 . . 25_666 ?
C8 C6 C15 C7 -74.7(7) 11_566 . . 25_666 ?
C8 C6 C15 C7 51(2) 25_666 . . 25_666 ?
C15 C6 C15 C7 -84.92(19) 23_655 . . 25_666 ?
C7 C6 C15 C7 -9.3(2) . . . 25_666 ?
C7 C6 C15 C7 30.8(2) 23_655 . . 25_666 ?
C5 C6 C15 C7 173.4(2) . . . 25_666 ?
C10 C6 C15 C7 -1.8 25_666 . . 25_666 ?
C10 C6 C15 C7 30.2(2) 11_566 . . 25_666 ?
C9 C6 C15 C14 -155.1(8) 25_666 . . . ?
C8 C6 C15 C14 114.0(8) 11_566 . . . ?
C8 C6 C15 C14 -121(2) 25_666 . . . ?
C15 C6 C15 C14 103.7 23_655 . . . ?
C7 C6 C15 C14 179.4 . . . . ?
C7 C6 C15 C14 -140.6 23_655 . . . ?
C5 C6 C15 C14 2.1 . . . . ?
C10 C6 C15 C14 -173.13(19) 25_666 . . . ?
C10 C6 C15 C14 -141.2(2) 11_566 . . . ?
C9 C6 C15 C10 24.1(8) 25_666 . . . ?
C8 C6 C15 C10 -66.8(8) 11_566 . . . ?
C8 C6 C15 C10 59(2) 25_666 . . . ?
C15 C6 C15 C10 -77.0 23_655 . . . ?
C7 C6 C15 C10 -1.4 . . . . ?
C7 C6 C15 C10 38.7 23_655 . . . ?
C5 C6 C15 C10 -178.7 . . . . ?
C10 C6 C15 C10 6.11(19) 25_666 . . . ?
C10 C6 C15 C10 38.1(2) 11_566 . . . ?
C9 C6 C15 C10 53.9(8) 25_666 . . 23_655 ?
C8 C6 C15 C10 -37.0(8) 11_566 . . 23_655 ?
C8 C6 C15 C10 88(2) 25_666 . . 23_655 ?
C15 C6 C15 C10 -47.3 23_655 . . 23_655 ?
C7 C6 C15 C10 28.3 . . . 23_655 ?
C7 C6 C15 C10 68.4 23_655 . . 23_655 ?
C5 C6 C15 C10 -149.0 . . . 23_655 ?
C10 C6 C15 C10 35.87(19) 25_666 . . 23_655 ?
C10 C6 C15 C10 67.8(2) 11_566 . . 23_655 ?
C9 C6 C15 C7 49.6(8) 25_666 . . 11_566 ?
C8 C6 C15 C7 -41.3(5) 11_566 . . 11_566 ?
C8 C6 C15 C7 84(2) 25_666 . . 11_566 ?
C15 C6 C15 C7 -51.5(3) 23_655 . . 11_566 ?
C7 C6 C15 C7 24.1(3) . . . 11_566 ?
C7 C6 C15 C7 64.2(3) 23_655 . . 11_566 ?
C5 C6 C15 C7 -153.2(3) . . . 11_566 ?
C10 C6 C15 C7 31.60(19) 25_666 . . 11_566 ?
C10 C6 C15 C7 63.6(4) 11_566 . . 11_566 ?
C8 C6 C15 C9 -90.9(13) 11_566 . . 25_666 ?
C8 C6 C15 C9 34.6(18) 25_666 . . 25_666 ?
C15 C6 C15 C9 -101.1(8) 23_655 . . 25_666 ?
C7 C6 C15 C9 -25.5(8) . . . 25_666 ?
C7 C6 C15 C9 14.6(8) 23_655 . . 25_666 ?
C5 C6 C15 C9 157.2(8) . . . 25_666 ?
C10 C6 C15 C9 -18.0(7) 25_666 . . 25_666 ?
C10 C6 C15 C9 14.0(6) 11_566 . . 25_666 ?
C9 C6 C15 C14 139.7(8) 25_666 . . 23_655 ?
C8 C6 C15 C14 48.9(8) 11_566 . . 23_655 ?
C8 C6 C15 C14 174(2) 25_666 . . 23_655 ?
C15 C6 C15 C14 38.6 23_655 . . 23_655 ?
C7 C6 C15 C14 114.2 . . . 23_655 ?
C7 C6 C15 C14 154.3 23_655 . . 23_655 ?
C5 C6 C15 C14 -63.1 . . . 23_655 ?
C10 C6 C15 C14 121.76(19) 25_666 . . 23_655 ?
C10 C6 C15 C14 153.7(2) 11_566 . . 23_655 ?
C13 C14 C15 C8 136.1(16) . . . 25_666 ?
C14 C14 C15 C8 -123.3(16) 23_655 . . 25_666 ?
C15 C14 C15 C8 -123.3(16) 23_655 . . 25_666 ?
C13 C14 C15 C15 -100.6 . . . 23_655 ?
C8 C14 C15 C15 123.3(16) 25_666 . . 23_655 ?
C14 C14 C15 C15 0.0 23_655 . . 23_655 ?
C13 C14 C15 C8 -116.0(9) . . . 11_566 ?
C8 C14 C15 C8 108(2) 25_666 . . 11_566 ?
C14 C14 C15 C8 -15.4(9) 23_655 . . 11_566 ?
C15 C14 C15 C8 -15.4(9) 23_655 . . 11_566 ?
C13 C14 C15 C6 179.3 . . . . ?
C8 C14 C15 C6 43.2(16) 25_666 . . . ?
C14 C14 C15 C6 -80.1 23_655 . . . ?
C15 C14 C15 C6 -80.1 23_655 . . . ?
C13 C14 C15 C7 10.1(4) . . . 25_666 ?
C8 C14 C15 C7 -126.1(15) 25_666 . . 25_666 ?
C14 C14 C15 C7 110.7(4) 23_655 . . 25_666 ?
C15 C14 C15 C7 110.6(4) 23_655 . . 25_666 ?
C13 C14 C15 C10 0.0 . . . . ?
C8 C14 C15 C10 -136.1(16) 25_666 . . . ?
C14 C14 C15 C10 100.6 23_655 . . . ?
C15 C14 C15 C10 100.6 23_655 . . . ?
C13 C14 C15 C10 -35.7 . . . 23_655 ?
C8 C14 C15 C10 -171.8(16) 25_666 . . 23_655 ?
C14 C14 C15 C10 64.9 23_655 . . 23_655 ?
C15 C14 C15 C10 64.9 23_655 . . 23_655 ?
C13 C14 C15 C7 -39.1(3) . . . 11_566 ?
C8 C14 C15 C7 -175.2(19) 25_666 . . 11_566 ?
C14 C14 C15 C7 61.5(3) 23_655 . . 11_566 ?
C15 C14 C15 C7 61.5(3) 23_655 . . 11_566 ?
C13 C14 C15 C9 173.64(18) . . . 25_666 ?
C8 C14 C15 C9 37.5(16) 25_666 . . 25_666 ?
C14 C14 C15 C9 -85.76(18) 23_655 . . 25_666 ?
C15 C14 C15 C9 -85.77(18) 23_655 . . 25_666 ?
C13 C14 C15 C14 -100.6 . . . 23_655 ?
C8 C14 C15 C14 123.3(16) 25_666 . . 23_655 ?
C15 C14 C15 C14 0.0 23_655 . . 23_655 ?
C7 C10 C15 C8 0.0 25_666 . . 25_666 ?
C10 C10 C15 C8 99.2(4) 23_655 . . 25_666 ?
C7 C10 C15 C8 78.7(12) 11_566 . . 25_666 ?
C9 C10 C15 C8 30.5(4) . . . 25_666 ?
C11 C10 C15 C8 -148.0(4) . . . 25_666 ?
C6 C10 C15 C8 25.9(5) 25_666 . . 25_666 ?
C15 C10 C15 C8 99.2(4) 23_655 . . 25_666 ?
C8 C10 C15 C8 79.6(11) 11_566 . . 25_666 ?
C11 C10 C15 C8 140.2(4) 23_655 . . 25_666 ?
C7 C10 C15 C15 -99.2(4) 25_666 . . 23_655 ?
C10 C10 C15 C15 0.0 23_655 . . 23_655 ?
C7 C10 C15 C15 -20.6(8) 11_566 . . 23_655 ?
C9 C10 C15 C15 -68.7 . . . 23_655 ?
C11 C10 C15 C15 112.8 . . . 23_655 ?
C8 C10 C15 C15 -99.2(4) 25_666 . . 23_655 ?
C6 C10 C15 C15 -73.31(14) 25_666 . . 23_655 ?
C8 C10 C15 C15 -19.6(7) 11_566 . . 23_655 ?
C11 C10 C15 C15 40.9 23_655 . . 23_655 ?
C7 C10 C15 C8 -79.6(11) 25_666 . . 11_566 ?
C10 C10 C15 C8 19.6(7) 23_655 . . 11_566 ?
C7 C10 C15 C8 -0.9 11_566 . . 11_566 ?
C9 C10 C15 C8 -49.1(7) . . . 11_566 ?
C11 C10 C15 C8 132.5(7) . . . 11_566 ?
C8 C10 C15 C8 -79.6(11) 25_666 . . 11_566 ?
C6 C10 C15 C8 -53.7(6) 25_666 . . 11_566 ?
C15 C10 C15 C8 19.6(7) 23_655 . . 11_566 ?
C11 C10 C15 C8 60.6(7) 23_655 . . 11_566 ?
C7 C10 C15 C6 -31.3(4) 25_666 . . . ?
C10 C10 C15 C6 67.9 23_655 . . . ?
C7 C10 C15 C6 47.4(8) 11_566 . . . ?
C9 C10 C15 C6 -0.7 . . . . ?
C11 C10 C15 C6 -179.2 . . . . ?
C8 C10 C15 C6 -31.3(4) 25_666 . . . ?
C6 C10 C15 C6 -5.37(14) 25_666 . . . ?
C15 C10 C15 C6 67.9 23_655 . . . ?
C8 C10 C15 C6 48.3(7) 11_566 . . . ?
C11 C10 C15 C6 108.9 23_655 . . . ?
C10 C10 C15 C7 99.2(4) 23_655 . . 25_666 ?
C7 C10 C15 C7 78.7(12) 11_566 . . 25_666 ?
C9 C10 C15 C7 30.5(4) . . . 25_666 ?
C11 C10 C15 C7 -148.0(4) . . . 25_666 ?
C8 C10 C15 C7 0.0 25_666 . . 25_666 ?
C6 C10 C15 C7 25.9(5) 25_666 . . 25_666 ?
C15 C10 C15 C7 99.2(4) 23_655 . . 25_666 ?
C8 C10 C15 C7 79.6(11) 11_566 . . 25_666 ?
C11 C10 C15 C7 140.2(4) 23_655 . . 25_666 ?
C7 C10 C15 C14 148.0(4) 25_666 . . . ?
C10 C10 C15 C14 -112.8 23_655 . . . ?
C7 C10 C15 C14 -133.4(8) 11_566 . . . ?
C9 C10 C15 C14 178.5 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C8 C10 C15 C14 147.9(4) 25_666 . . . ?
C6 C10 C15 C14 173.87(14) 25_666 . . . ?
C15 C10 C15 C14 -112.8 23_655 . . . ?
C8 C10 C15 C14 -132.5(7) 11_566 . . . ?
C11 C10 C15 C14 -71.9 23_655 . . . ?
C7 C10 C15 C10 -99.2(4) 25_666 . . 23_655 ?
C7 C10 C15 C10 -20.5(8) 11_566 . . 23_655 ?
C9 C10 C15 C10 -68.7 . . . 23_655 ?
C11 C10 C15 C10 112.8 . . . 23_655 ?
C8 C10 C15 C10 -99.2(4) 25_666 . . 23_655 ?
C6 C10 C15 C10 -73.31(15) 25_666 . . 23_655 ?
C15 C10 C15 C10 0.0 23_655 . . 23_655 ?
C8 C10 C15 C10 -19.6(7) 11_566 . . 23_655 ?
C11 C10 C15 C10 40.9 23_655 . . 23_655 ?
C7 C10 C15 C7 -78.7(11) 25_666 . . 11_566 ?
C10 C10 C15 C7 20.5(8) 23_655 . . 11_566 ?
C9 C10 C15 C7 -48.1(8) . . . 11_566 ?
C11 C10 C15 C7 133.4(8) . . . 11_566 ?
C8 C10 C15 C7 -78.7(11) 25_666 . . 11_566 ?
C6 C10 C15 C7 -52.8(6) 25_666 . . 11_566 ?
C15 C10 C15 C7 20.6(8) 23_655 . . 11_566 ?
C8 C10 C15 C7 0.9 11_566 . . 11_566 ?
C11 C10 C15 C7 61.5(8) 23_655 . . 11_566 ?
C7 C10 C15 C9 -26.6(5) 25_666 . . 25_666 ?
C10 C10 C15 C9 72.56(13) 23_655 . . 25_666 ?
C7 C10 C15 C9 52.0(6) 11_566 . . 25_666 ?
C9 C10 C15 C9 3.88(14) . . . 25_666 ?
C11 C10 C15 C9 -174.62(14) . . . 25_666 ?
C8 C10 C15 C9 -26.7(5) 25_666 . . 25_666 ?
C6 C10 C15 C9 -0.7 25_666 . . 25_666 ?
C15 C10 C15 C9 72.57(14) 23_655 . . 25_666 ?
C8 C10 C15 C9 52.9(6) 11_566 . . 25_666 ?
C11 C10 C15 C9 113.50(14) 23_655 . . 25_666 ?
C7 C10 C15 C14 -138.3(4) 25_666 . . 23_655 ?
C10 C10 C15 C14 -39.0 23_655 . . 23_655 ?
C7 C10 C15 C14 -59.6(8) 11_566 . . 23_655 ?
C9 C10 C15 C14 -107.7 . . . 23_655 ?
C11 C10 C15 C14 73.8 . . . 23_655 ?
C8 C10 C15 C14 -138.3(4) 25_666 . . 23_655 ?
C6 C10 C15 C14 -112.35(15) 25_666 . . 23_655 ?
C15 C10 C15 C14 -39.0 23_655 . . 23_655 ?
C8 C10 C15 C14 -58.7(7) 11_566 . . 23_655 ?
C11 C10 C15 C14 1.9 23_655 . . 23_655 ?
O2 C1 O1 Cu1 4.5(6) . . . 19_666 ?
C2 C1 O1 Cu1 -172.7(3) . . . 19_666 ?
O1 C1 O2 Cu1 -4.3(6) . . . . ?
C2 C1 O2 Cu1 172.9(2) . . . . ?

_refine_diff_density_max         1.276
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.092



# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 -0.033 -0.002 6415 1663 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; the residual electron density of 1663 electrons per unit cell was tentatively assigned to 4 DMF and 1 MeOH, which were mainly established according to the elemental analysis
;



_vrf_CHEMW03_ZJNU-72             
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    9
           From the CIF: _chemical_formula_weight           939.89
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   28.00  336.31
           H         1.01   13.00   13.10
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Cu       63.55    2.00  127.09
           Calculated formula weight              636.49

RESPONSE: The empirical formula contains the lattice molecules.
;




####################################################################### 
# 
# 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-73
_database_code_depnum_ccdc_archive 'CCDC 1531020'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 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         'C26 H16 Cu2 O10 [6DMF]'
_chemical_formula_sum            'C44 H58 Cu2 N6 O16'
_chemical_formula_weight         1054.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   18.5628(12)
_cell_length_b                   18.5628(12)
_cell_length_c                   39.707(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11849.1(16)
_cell_formula_units_Z            9
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    78568
_cell_measurement_theta_min      0.999
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             4950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.877
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78489
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3341
_reflns_number_gt                2485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 The solvent molecules are highly disordered, and attempts 
 to locate and refine solvent molecules were unsuccessful. 
 Therefore, the SQUEEZE routine of PLATON was used to remove 
 the diffraction contribution from these solvents to produce 
 a set of solvent free diffraction intensities, the structure 
 was then refined again using the data.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)²+23.5686P] 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         3341
_refine_ls_number_parameters     100
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4501(3) 0.3596(3) 0.02604(10) 0.0437(9) Uani 1 1 d . U . . .
C2 C 0.4230(3) 0.2764(3) 0.04212(10) 0.0431(9) Uani 1 1 d . U . . .
C3 C 0.4423(4) 0.22113(18) 0.02652(13) 0.0415(12) Uani 1 2 d S TU P . .
H3 H 0.4681 0.2341 0.0056 0.050 Uiso 1 2 calc R U P . .
C4 C 0.3809(3) 0.2551(3) 0.07231(11) 0.0514(10) Uani 1 1 d . U . . .
H4 H 0.3667 0.2914 0.0825 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3594(4) 0.1797(2) 0.08773(16) 0.0524(15) Uani 1 2 d S TU P . .
C6 C 0.3148(5) 0.1574(2) 0.12070(18) 0.0617(18) Uani 1 2 d S TU P . .
C7 C 0.2268(7) 0.1134(4) 0.1197(3) 0.140(4) Uani 1 2 d S TU P . .
H7 H 0.1982 0.0991 0.0993 0.168 Uiso 1 2 calc R U P . .
C8 C 0.3556(4) 0.17780(19) 0.15107(15) 0.0425(13) Uani 1 2 d S TU P . .
C9 C 0.4416(5) 0.2208(3) 0.1523(2) 0.099(3) Uani 1 2 d S TU P . .
H9 H 0.4720 0.2360 0.1324 0.118 Uiso 1 2 calc R U P . .
C10 C 0.4824(8) 0.2412(4) 0.1826(3) 0.157(5) Uani 1 2 d S TU P . .
H10 H 0.5402 0.2701 0.1827 0.188 Uiso 1 2 calc R U P . .
Cu1 Cu 0.52378(2) 0.47622(2) -0.02720(2) 0.0356(3) Uani 1 2 d S T P . .
O1 O 0.4810(2) 0.37133(18) -0.00306(7) 0.0529(8) Uani 1 1 d . . . A -1
O2 O 0.4403(2) 0.41083(18) 0.04314(7) 0.0509(8) Uani 1 1 d . . . B -1
O1W O 0.5613(2) 0.4387(2) -0.07207(13) 0.0917(19) Uani 1 2 d S T P A .


_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
C1 O2 1.254(5) . ?
C1 O1 1.259(5) . ?
C1 C2 1.506(6) . ?
C2 C4 1.377(6) . ?
C2 C3 1.390(5) . ?
C3 C2 1.390(5) 23 ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C4 1.391(5) 23 ?
C5 C6 1.493(9) . ?
C6 C8 1.373(10) . ?
C6 C7 1.415(13) . ?
C7 C10 1.410(14) 25 ?
C7 H7 0.9300 . ?
C8 C9 1.383(10) . ?
C8 C8 1.431(11) 25 ?
C9 C10 1.369(15) . ?
C9 H9 0.9300 . ?
C10 C7 1.410(14) 25 ?
C10 H10 0.9300 . ?
Cu1 O1 1.948(3) . ?
Cu1 O1W 2.152(4) . ?
Cu1 Cu1 2.6464(11) 19_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.2(4) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 117.2(3) . . ?
C4 C2 C3 119.6(4) . . ?
C4 C2 C1 121.0(4) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C2 120.2(5) . 23 ?
C2 C3 H3 119.9 . . ?
C2 C3 H3 119.9 23 . ?
C2 C4 C5 120.6(4) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C4 119.3(5) . 23 ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C6 120.4(3) 23 . ?
C8 C6 C7 120.2(7) . . ?
C8 C6 C5 122.8(6) . . ?
C7 C6 C5 117.1(7) . . ?
C10 C7 C6 117.4(11) 25 . ?
C10 C7 H7 121.3 25 . ?
C6 C7 H7 121.3 . . ?
C6 C8 C9 120.6(6) . . ?
C6 C8 C8 121.4(7) . 25 ?
C9 C8 C8 117.9(8) . 25 ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C7 122.4(12) . 25 ?
C9 C10 H10 118.8 . . ?
C7 C10 H10 118.8 25 . ?
O1 Cu1 O1W 96.91(15) . . ?
O1 Cu1 Cu1 83.95(8) . 19_665 ?
O1W Cu1 Cu1 178.79(19) . 19_665 ?
C1 O1 Cu1 123.2(3) . . ?

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
O2 C1 C2 C4 7.4(6) . . . . ?
O1 C1 C2 C4 -173.2(4) . . . . ?
O2 C1 C2 C3 -171.4(4) . . . . ?
O1 C1 C2 C3 8.0(6) . . . . ?
C4 C2 C3 C2 -3.4(8) . . . 23 ?
C1 C2 C3 C2 175.4(3) . . . 23 ?
C3 C2 C4 C5 1.7(8) . . . . ?
C1 C2 C4 C5 -177.1(5) . . . . ?
C2 C4 C5 C4 0.0(10) . . . 23 ?
C2 C4 C5 C6 179.1(5) . . . . ?
C4 C5 C6 C8 -89.6(6) . . . . ?
C4 C5 C6 C8 89.6(6) 23 . . . ?
C4 C5 C6 C7 90.4(6) . . . . ?
C4 C5 C6 C7 -90.4(6) 23 . . . ?
C8 C6 C7 C10 0.006(2) . . . 25 ?
C5 C6 C7 C10 -179.993(1) . . . 25 ?
C7 C6 C8 C9 180.000(2) . . . . ?
C5 C6 C8 C9 0.000(2) . . . . ?
C7 C6 C8 C8 0.000(2) . . . 25 ?
C5 C6 C8 C8 180.000(1) . . . 25 ?
C6 C8 C9 C10 180.000(1) . . . . ?
C8 C8 C9 C10 0.000(2) 25 . . . ?
C8 C9 C10 C7 -0.005(4) . . . 25 ?
O2 C1 O1 Cu1 2.0(7) . . . . ?
C2 C1 O1 Cu1 -177.4(3) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.145


# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.053 -0.034 -0.002 8049 2695 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; the residual electron density of 2695 electrons per unit cell was tentatively assigned to 6 DMF, which were mainly established according to the elemental analysis
;

_vrf_CHEMW03_ZJNU-73             
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    9
           From the CIF: _chemical_formula_weight          1054.04
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   26.00  312.29
           H         1.01   12.00   12.10
           Cu       63.55    2.00  127.09
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Calculated formula weight              611.46
RESPONSE: The empirical formula contains the lattice molecules.
;
####################################################################### 
# 
# 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-74
_database_code_depnum_ccdc_archive 'CCDC 1558048'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 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         'C26 H16 Cu2 O10 [4DMF.2H2O]'
_chemical_formula_sum            'C38 H48 Cu2 N4 O16'
_chemical_formula_weight         943.88

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

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   18.3150(7)
_cell_length_b                   18.3150(7)
_cell_length_c                   26.7665(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7775.6(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23236
_cell_measurement_theta_min      1
_cell_measurement_theta_max      74

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23236
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.322
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2905
_reflns_number_gt                1031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 The solvent molecules are highly disordered, and attempts 
 to locate and refine solvent molecules were unsuccessful. 
 Therefore, the SQUEEZE routine of PLATON was used to remove 
 the diffraction contribution from these solvents to produce 
 a set of solvent free diffraction intensities, the structure 
 was then refined again using the data.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     119
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.4127
_refine_ls_wR_factor_gt          0.3686
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.010
_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
C1 C 0.4469(5) 0.0871(6) 0.0406(4) 0.145(3) Uani 1 1 d D U . . .
C2 C 0.4200(5) 0.1443(6) 0.0614(3) 0.168(3) Uani 1 1 d D U . . .
C3 C 0.4425(7) 0.2213(3) 0.0369(4) 0.149(2) Uani 1 2 d DS TU P . .
H3 H 0.4708 0.2354 0.0065 0.179 Uiso 1 2 d R U P . .
C4 C 0.3779(8) 0.1265(8) 0.1066(5) 0.242(6) Uani 1 1 d D U . . .
H4 H 0.3736 0.0818 0.1253 0.291 Uiso 1 1 d R U . . .
C5 C 0.3420(13) 0.1710(6) 0.1255(8) 0.312(2) Uani 1 2 d DS TU P . .
Cu1 Cu 0.52467(4) 0.04935(9) -0.04055(6) 0.1539(11) Uani 1 2 d S T P . .
O1 O 0.4795(4) 0.1086(3) -0.0035(2) 0.162(2) Uani 1 1 d D . . . .
O2 O 0.4380(5) 0.0262(4) 0.0652(2) 0.190(3) Uani 1 1 d D . . . .
O1W O 0.5640(3) 0.1280(6) -0.1029(3) 0.233(5) Uani 1 2 d S T P . .
C6 C 0.2661(3) 0.1412(6) 0.1582(3) 0.225(13) Uani 0.25 1 d DR U P . .
C7 C 0.1809(3) 0.1056(6) 0.1502(3) 0.57(2) Uani 0.25 1 d R U P . .
H7A H 0.1596 0.0981 0.1167 0.680 Uiso 0.25 1 d R U P . .
C8 C 0.1245(3) 0.0799(6) 0.1912(3) 1.30(2) Uani 0.25 1 d R U P . .
H8A H 0.0650 0.0550 0.1853 1.557 Uiso 0.25 1 d R U P . .
C9 C 0.1545(3) 0.0903(6) 0.2392(3) 0.50(2) Uani 0.25 1 d R U P . .
H9A H 0.1160 0.0768 0.2666 0.598 Uiso 0.25 1 d R U P . .
C10 C 0.2421(3) 0.1211(6) 0.2500(3) 0.182(2) Uani 1 4 d R TU P . .
C11 C 0.2752(3) 0.1376(6) 0.2980(3) 0.113(2) Uani 0.5 2 d R TU P . .
H11A H 0.2375 0.1187 0.3261 0.136 Uiso 0.5 2 d R U P . .
C12 C 0.3604(3) 0.1802(6) 0.3060(3) 0.226(2) Uani 0.5 2 d R TU P . .
C13 C 0.4168(3) 0.1999(6) 0.2651(3) 0.49(2) Uani 0.25 1 d R U P . .
H13A H 0.4751 0.2177 0.2708 0.588 Uiso 0.25 1 d R U P . .
C14 C 0.3868(3) 0.1934(6) 0.2170(3) 0.172(2) Uani 0.5 2 d R TU P . .
H14A H 0.4258 0.2186 0.1899 0.206 Uiso 0.25 1 d R U P . .
C15 C 0.2992(3) 0.1496(6) 0.2074(3) 0.207(2) Uani 0.5 2 d R TU 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
C1 O2 1.235(9) . ?
C1 O1 1.291(9) . ?
C1 C2 1.473(10) . ?
C2 C4 1.381(11) . ?
C2 C3 1.417(9) . ?
C3 C2 1.417(9) 24 ?
C3 H3 0.9299 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9300 . ?
C5 C4 1.375(11) 24 ?
C5 C6 1.495(15) 24 ?
C5 C6 1.495(15) . ?
C5 C12 1.86(2) 16_556 ?
Cu1 O1 1.935(6) . ?
Cu1 O1 1.935(6) 20_655 ?
Cu1 O2 1.939(7) 8 ?
Cu1 O2 1.939(7) 13_655 ?
Cu1 O1W 2.083(8) . ?
Cu1 Cu1 2.676(3) 13_655 ?
O2 Cu1 1.939(7) 13_655 ?
C6 C6 0.299(16) 24 ?
C6 C11 1.190(18) 16_556 ?
C6 C7 1.3747 . ?
C6 C15 1.4248 . ?
C6 C7 1.434(5) 24 ?
C6 C12 1.782(10) 16_556 ?
C7 C7 0.555(16) 24 ?
C7 C8 1.4151 . ?
C7 C6 1.434(5) 24 ?
C7 C8 1.536(6) 24 ?
C7 H7A 0.9600 . ?
C8 C8 0.645(16) 24 ?
C8 C9 1.3745 . ?
C8 C9 1.482(6) 24 ?
C8 C7 1.536(6) 24 ?
C8 C9 1.925(17) 16_556 ?
C8 C9 2.003(16) 9 ?
C8 H8A 0.9602 . ?
C9 C9 0.478(16) 24 ?
C9 C9 0.577(18) 16_556 ?
C9 C9 0.749(14) 9 ?
C9 C10 1.4396 . ?
C9 C8 1.482(6) 24 ?
C9 C8 1.925(17) 16_556 ?
C9 C8 2.003(16) 9 ?
C9 H9A 0.9602 . ?
C10 C11 1.388(17) 16_556 ?
C10 C11 1.3875 . ?
C10 C9 1.440(3) 24 ?
C10 C9 1.440(4) 9 ?
C10 C9 1.440(4) 16_556 ?
C10 C15 1.4559 . ?
C10 C15 1.456(14) 16_556 ?
C11 C15 0.407(6) 16_556 ?
C11 C6 1.190(17) 9 ?
C11 C6 1.190(18) 16_556 ?
C11 C12 1.3682 . ?
C11 C14 1.816(4) 16_556 ?
C11 H11A 0.9601 . ?
C12 C14 0.745(15) 16_556 ?
C12 C15 1.035(6) 16_556 ?
C12 C13 1.4229 . ?
C12 C13 1.4229(17) 24 ?
C12 C6 1.782(9) 9 ?
C12 C6 1.782(10) 16_556 ?
C12 C5 1.86(2) 16_556 ?
C13 C13 0.312(16) 24 ?
C13 C14 0.693(12) 16_556 ?
C13 C13 0.807(18) 16_556 ?
C13 C13 0.865(16) 9 ?
C13 C14 1.3807 . ?
C13 C15 2.012(7) 16_556 ?
C13 H13A 0.9600 . ?
C14 C13 0.693(12) 16_556 ?
C14 C13 0.693(14) 9 ?
C14 C12 0.745(15) 16_556 ?
C14 C13 1.3807(18) 24 ?
C14 C15 1.4137 . ?
C14 C14 1.767(18) 16_556 ?
C14 C11 1.816(4) 16_556 ?
C14 H14A 0.9596 . ?
C15 C11 0.407(6) 16_556 ?
C15 C12 1.035(6) 16_556 ?
C15 C6 1.4248(17) 24 ?
C15 C13 2.012(7) 16_556 ?
C15 C13 2.012(7) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.6(9) . . ?
O2 C1 C2 120.0(9) . . ?
O1 C1 C2 113.4(8) . . ?
C4 C2 C3 119.4(9) . . ?
C4 C2 C1 120.7(9) . . ?
C3 C2 C1 119.8(8) . . ?
C2 C3 C2 116.3(11) 24 . ?
C2 C3 H3 121.8 24 . ?
C2 C3 H3 121.8 . . ?
C5 C4 C2 124.0(12) . . ?
C5 C4 H4 117.9 . . ?
C2 C4 H4 118.1 . . ?
C4 C5 C4 112.6(15) 24 . ?
C4 C5 C6 129.2(9) 24 24 ?
C4 C5 C6 117.8(8) . 24 ?
C4 C5 C6 117.8(8) 24 . ?
C4 C5 C6 129.2(9) . . ?
C6 C5 C6 11.5(6) 24 . ?
C4 C5 C12 107.5(14) 24 16_556 ?
C4 C5 C12 107.4(13) . 16_556 ?
C6 C5 C12 63.2(7) 24 16_556 ?
C6 C5 C12 63.2(7) . 16_556 ?
O1 Cu1 O1 90.2(4) . 20_655 ?
O1 Cu1 O2 88.4(3) . 8 ?
O1 Cu1 O2 167.5(3) 20_655 8 ?
O1 Cu1 O2 167.5(3) . 13_655 ?
O1 Cu1 O2 88.4(3) 20_655 13_655 ?
O2 Cu1 O2 90.3(5) 8 13_655 ?
O1 Cu1 O1W 96.9(3) . . ?
O1 Cu1 O1W 96.9(3) 20_655 . ?
O2 Cu1 O1W 95.6(3) 8 . ?
O2 Cu1 O1W 95.6(3) 13_655 . ?
O1 Cu1 Cu1 82.44(19) . 13_655 ?
O1 Cu1 Cu1 82.44(19) 20_655 13_655 ?
O2 Cu1 Cu1 85.11(19) 8 13_655 ?
O2 Cu1 Cu1 85.11(19) 13_655 13_655 ?
O1W Cu1 Cu1 179.0(3) . 13_655 ?
C1 O1 Cu1 124.0(6) . . ?
C1 O2 Cu1 121.9(6) . 13_655 ?
C6 C6 C11 82.80(11) 24 16_556 ?
C6 C6 C7 95.3 24 . ?
C11 C6 C7 106.49(11) 16_556 . ?
C6 C6 C15 84.0 24 . ?
C11 C6 C15 14.68(10) 16_556 . ?
C7 C6 C15 121.0 . . ?
C6 C6 C7 72.7(6) 24 24 ?
C11 C6 C7 102.92(12) 16_556 24 ?
C7 C6 C7 22.7(6) . 24 ?
C15 C6 C7 116.99(17) . 24 ?
C6 C6 C5 84.3(3) 24 . ?
C11 C6 C5 117.8(9) 16_556 . ?
C7 C6 C5 135.2(10) . . ?
C15 C6 C5 103.5(10) . . ?
C7 C6 C5 129.9(10) 24 . ?
C6 C6 C12 85.2 24 16_556 ?
C11 C6 C12 50.1(4) 16_556 16_556 ?
C7 C6 C12 156.4(5) . 16_556 ?
C15 C6 C12 35.5(5) . 16_556 ?
C7 C6 C12 147.8(4) 24 16_556 ?
C5 C6 C12 68.3(10) . 16_556 ?
C7 C7 C6 84.6 24 . ?
C7 C7 C8 91.8 24 . ?
C6 C7 C8 120.3 . . ?
C7 C7 C6 72.7(6) 24 24 ?
C6 C7 C6 12.0(6) . 24 ?
C8 C7 C6 119.34(8) . 24 ?
C7 C7 C8 67.0(5) 24 24 ?
C6 C7 C8 115.16(17) . 24 ?
C8 C7 C8 24.8(5) . 24 ?
C6 C7 C8 109.0(6) 24 24 ?
C7 C7 H7A 93.5 24 . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.4 24 . ?
C8 C7 H7A 119.0 24 . ?
C8 C8 C9 86.5 24 . ?
C8 C8 C7 88.2 24 . ?
C9 C8 C7 120.3 . . ?
C8 C8 C9 67.8(6) 24 24 ?
C9 C8 C9 18.8(6) . 24 ?
C7 C8 C9 117.20(14) . 24 ?
C8 C8 C7 67.0(5) 24 24 ?
C9 C8 C7 116.26(15) . 24 ?
C7 C8 C7 21.2(5) . 24 ?
C9 C8 C7 106.5(6) 24 24 ?
C8 C8 C9 87.5 24 16_556 ?
C9 C8 C9 6.04(14) . 16_556 ?
C7 C8 C9 126.29(13) . 16_556 ?
C9 C8 C9 20.6(5) 24 16_556 ?
C7 C8 C9 122.0(2) 24 16_556 ?
C8 C8 C9 73.7(5) 24 9 ?
C9 C8 C9 14.1(4) . 9 ?
C7 C8 C9 124.1(2) . 9 ?
C9 C8 C9 8.21(18) 24 9 ?
C7 C8 C9 114.6(6) 24 9 ?
C9 C8 C9 13.8(5) 16_556 9 ?
C8 C8 H8A 95.3 24 . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.5 24 . ?
C7 C8 H8A 119.5 24 . ?
C9 C8 H8A 113.8 16_556 . ?
C9 C8 H8A 114.2 9 . ?
C9 C9 C9 90.0 24 16_556 ?
C9 C9 C9 50.4(14) 24 9 ?
C9 C9 C9 39.6(14) 16_556 9 ?
C9 C9 C8 93.5 24 . ?
C9 C9 C8 159.4 16_556 . ?
C9 C9 C8 139.4(12) 9 . ?
C9 C9 C10 80.4 24 . ?
C9 C9 C10 78.4 16_556 . ?
C9 C9 C10 74.9 9 . ?
C8 C9 C10 122.1 . . ?
C9 C9 C8 67.7(6) 24 24 ?
C9 C9 C8 150.2(4) 16_556 24 ?
C9 C9 C8 115.3(18) 9 24 ?
C8 C9 C8 25.7(6) . 24 ?
C10 C9 C8 114.9(2) . 24 ?
C9 C9 C8 92.5 24 16_556 ?
C9 C9 C8 14.53(13) 16_556 16_556 ?
C9 C9 C8 44.1(14) 9 16_556 ?
C8 C9 C8 144.91(13) . 16_556 ?
C10 C9 C8 92.97(13) . 16_556 ?
C8 C9 C8 141.0(3) 24 16_556 ?
C9 C9 C8 73.7(5) 24 9 ?
C9 C9 C8 21.5(4) 16_556 9 ?
C9 C9 C8 26.5(9) 9 9 ?
C8 C9 C8 143.7(2) . 9 ?
C10 C9 C8 89.80(11) . 9 ?
C8 C9 C8 128.7(8) 24 9 ?
C8 C9 C8 18.8(5) 16_556 9 ?
C9 C9 H9A 96.3 24 . ?
C9 C9 H9A 40.2 16_556 . ?
C9 C9 H9A 58.8 9 . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 120.1 24 . ?
C8 C9 H9A 25.6 16_556 . ?
C8 C9 H9A 33.8 9 . ?
C11 C10 C11 135.6(3) 16_556 . ?
C11 C10 C9 100.3(3) 16_556 24 ?
C11 C10 C9 123.40(7) . 24 ?
C11 C10 C9 100.3(3) 16_556 . ?
C11 C10 C9 123.4 . . ?
C9 C10 C9 19.1(6) 24 . ?
C11 C10 C9 123.4(10) 16_556 9 ?
C11 C10 C9 100.4(7) . 9 ?
C9 C10 C9 23.1(7) 24 9 ?
C9 C10 C9 30.1(6) . 9 ?
C11 C10 C9 123.4(10) 16_556 16_556 ?
C11 C10 C9 100.4(7) . 16_556 ?
C9 C10 C9 30.1(6) 24 16_556 ?
C9 C10 C9 23.1(7) . 16_556 ?
C9 C10 C9 19.1(6) 9 16_556 ?
C11 C10 C15 16.2(3) 16_556 . ?
C11 C10 C15 119.3 . . ?
C9 C10 C15 116.33(5) 24 . ?
C9 C10 C15 116.3 . . ?
C9 C10 C15 139.2(7) 9 . ?
C9 C10 C15 139.2(7) 16_556 . ?
C11 C10 C15 119.35(16) 16_556 16_556 ?
C11 C10 C15 16.2(4) . 16_556 ?
C9 C10 C15 139.2(4) 24 16_556 ?
C9 C10 C15 139.2(4) . 16_556 ?
C9 C10 C15 116.3(11) 9 16_556 ?
C9 C10 C15 116.3(11) 16_556 16_556 ?
C15 C10 C15 103.1(4) . 16_556 ?
C15 C11 C6 118(2) 16_556 9 ?
C15 C11 C6 118(2) 16_556 16_556 ?
C6 C11 C6 14.4(8) 9 16_556 ?
C15 C11 C12 30(2) 16_556 . ?
C6 C11 C12 88.00(11) 9 . ?
C6 C11 C12 88.00(11) 16_556 . ?
C15 C11 C10 91(2) 16_556 . ?
C6 C11 C10 150.0(2) 9 . ?
C6 C11 C10 150.00(12) 16_556 . ?
C12 C11 C10 121.2 . . ?
C15 C11 C14 8.0(18) 16_556 16_556 ?
C6 C11 C14 109.6(6) 9 16_556 ?
C6 C11 C14 109.6(6) 16_556 16_556 ?
C12 C11 C14 21.8(5) . 16_556 ?
C10 C11 C14 99.5(6) . 16_556 ?
C15 C11 H11A 149.3 16_556 . ?
C6 C11 H11A 32.3 9 . ?
C6 C11 H11A 32.3 16_556 . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.3 . . ?
C14 C11 H11A 141.3 16_556 . ?
C14 C12 C15 104.0(17) 16_556 16_556 ?
C14 C12 C11 115.3(8) 16_556 . ?
C15 C12 C11 11.3(9) 16_556 . ?
C14 C12 C13 8.0(5) 16_556 . ?
C15 C12 C13 108.9(9) 16_556 . ?
C11 C12 C13 120.0 . . ?
C14 C12 C13 8.0(6) 16_556 24 ?
C15 C12 C13 108.9(9) 16_556 24 ?
C11 C12 C13 120.0 . 24 ?
C13 C12 C13 12.6(6) . 24 ?
C14 C12 C6 156.5(13) 16_556 9 ?
C15 C12 C6 53.1(5) 16_556 9 ?
C11 C12 C6 41.9(5) . 9 ?
C13 C12 C6 158.8(6) . 9 ?
C13 C12 C6 161.9(5) 24 9 ?
C14 C12 C6 156.5(12) 16_556 16_556 ?
C15 C12 C6 53.1(4) 16_556 16_556 ?
C11 C12 C6 41.9(5) . 16_556 ?
C13 C12 C6 161.9(5) . 16_556 ?
C13 C12 C6 158.8(5) 24 16_556 ?
C6 C12 C6 9.6(5) 9 16_556 ?
C14 C12 C5 154.7(11) 16_556 16_556 ?
C15 C12 C5 101.2(10) 16_556 16_556 ?
C11 C12 C5 90.0(6) . 16_556 ?
C13 C12 C5 149.2(6) . 16_556 ?
C13 C12 C5 149.2(6) 24 16_556 ?
C6 C12 C5 48.5(7) 9 16_556 ?
C6 C12 C5 48.5(7) 16_556 16_556 ?
C13 C13 C14 77.0(2) 24 16_556 ?
C13 C13 C13 90.0 24 16_556 ?
C14 C13 C13 133.8(11) 16_556 16_556 ?
C13 C13 C13 68.9(12) 24 9 ?
C14 C13 C13 124.4(8) 16_556 9 ?
C13 C13 C13 21.1(12) 16_556 9 ?
C13 C13 C14 83.5 24 . ?
C14 C13 C14 112.6(11) 16_556 . ?
C13 C13 C14 21.2 16_556 . ?
C13 C13 C14 24.5(7) 9 . ?
C13 C13 C12 83.7 24 . ?
C14 C13 C12 8.6(9) 16_556 . ?
C13 C13 C12 140.3 16_556 . ?
C13 C13 C12 132.7(6) 9 . ?
C14 C13 C12 119.3 . . ?
C13 C13 C15 85.6 24 16_556 ?
C14 C13 C15 25.0(5) 16_556 16_556 ?
C13 C13 C15 111.5(5) 16_556 16_556 ?
C13 C13 C15 108.3(3) 9 16_556 ?
C14 C13 C15 90.8(5) . 16_556 ?
C12 C13 C15 29.1(5) . 16_556 ?
C13 C13 H13A 102.5 24 . ?
C14 C13 H13A 126.7 16_556 . ?
C13 C13 H13A 99.2 16_556 . ?
C13 C13 H13A 103.1 9 . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C15 C13 H13A 148.3 16_556 . ?
C13 C14 C13 26.0(12) 16_556 9 ?
C13 C14 C12 163.4(13) 16_556 16_556 ?
C13 C14 C12 163.4(14) 9 16_556 ?
C13 C14 C13 24.9(11) 16_556 . ?
C13 C14 C13 31.1(10) 9 . ?
C12 C14 C13 164.6(7) 16_556 . ?
C13 C14 C13 31.1(9) 16_556 24 ?
C13 C14 C13 24.9(10) 9 24 ?
C12 C14 C13 164.6(8) 16_556 24 ?
C13 C14 C13 13.0(6) . 24 ?
C13 C14 C15 143.1(9) 16_556 . ?
C13 C14 C15 143.1(11) 9 . ?
C12 C14 C15 45.3(8) 16_556 . ?
C13 C14 C15 120.5 . . ?
C13 C14 C15 120.5 24 . ?
C13 C14 C14 46.2(11) 16_556 16_556 ?
C13 C14 C14 46.2(10) 9 16_556 ?
C12 C14 C14 145.7(8) 16_556 16_556 ?
C13 C14 C14 21.2 . 16_556 ?
C13 C14 C14 21.24(19) 24 16_556 ?
C15 C14 C14 100.5 . 16_556 ?
C13 C14 C11 145.2(14) 16_556 16_556 ?
C13 C14 C11 145.2(16) 9 16_556 ?
C12 C14 C11 43.0(2) 16_556 16_556 ?
C13 C14 C11 122.8(5) . 16_556 ?
C13 C14 C11 122.8(6) 24 16_556 ?
C15 C14 C11 2.3(6) . 16_556 ?
C14 C14 C11 102.8(5) 16_556 16_556 ?
C13 C14 H14A 96.1 16_556 . ?
C13 C14 H14A 93.3 9 . ?
C12 C14 H14A 74.8 16_556 . ?
C13 C14 H14A 119.7 . . ?
C13 C14 H14A 118.1 24 . ?
C15 C14 H14A 119.7 . . ?
C14 C14 H14A 139.2 16_556 . ?
C11 C14 H14A 117.5 16_556 . ?
C11 C15 C12 139(3) 16_556 16_556 ?
C11 C15 C14 170(2) 16_556 . ?
C12 C15 C14 30.7(9) 16_556 . ?
C11 C15 C6 48(2) 16_556 24 ?
C12 C15 C6 91.4(9) 16_556 24 ?
C14 C15 C6 122.0 . 24 ?
C11 C15 C6 48(2) 16_556 . ?
C12 C15 C6 91.4(9) 16_556 . ?
C14 C15 C6 122.0 . . ?
C6 C15 C6 12.0(6) 24 . ?
C11 C15 C10 72(2) 16_556 . ?
C12 C15 C10 148.7(9) 16_556 . ?
C14 C15 C10 118.0 . . ?
C6 C15 C10 119.7 24 . ?
C6 C15 C10 119.7 . . ?
C11 C15 C13 175.5(7) 16_556 16_556 ?
C12 C15 C13 42.0(5) 16_556 16_556 ?
C14 C15 C13 11.9(4) . 16_556 ?
C6 C15 C13 132.2(5) 24 16_556 ?
C6 C15 C13 133.5(5) . 16_556 ?
C10 C15 C13 106.8(5) . 16_556 ?
C11 C15 C13 175.5(10) 16_556 9 ?
C12 C15 C13 42.0(4) 16_556 9 ?
C14 C15 C13 11.9(5) . 9 ?
C6 C15 C13 133.5(5) 24 9 ?
C6 C15 C13 132.2(4) . 9 ?
C10 C15 C13 106.8(5) . 9 ?
C13 C15 C13 8.9(4) 16_556 9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C4 -5.8(13) . . . . ?
O1 C1 C2 C4 174.9(9) . . . . ?
O2 C1 C2 C3 169.7(9) . . . . ?
O1 C1 C2 C3 -9.7(10) . . . . ?
C4 C2 C3 C2 0.4(14) . . . 24 ?
C1 C2 C3 C2 -175.1(6) . . . 24 ?
C3 C2 C4 C5 13(2) . . . . ?
C1 C2 C4 C5 -171.9(15) . . . . ?
C2 C4 C5 C4 -24(3) . . . 24 ?
C2 C4 C5 C6 150.0(12) . . . 24 ?
C2 C4 C5 C6 149.1(15) . . . . ?
C2 C4 C5 C12 -141.6(11) . . . 16_556 ?
O2 C1 O1 Cu1 -1.5(13) . . . . ?
C2 C1 O1 Cu1 177.8(5) . . . . ?
O1 C1 O2 Cu1 1.1(13) . . . 13_655 ?
C2 C1 O2 Cu1 -178.2(5) . . . 13_655 ?
C4 C5 C6 C6 176(2) 24 . . 24 ?
C4 C5 C6 C6 4(2) . . . 24 ?
C12 C5 C6 C6 -87.09(14) 16_556 . . 24 ?
C4 C5 C6 C11 -104.9(18) 24 . . 16_556 ?
C4 C5 C6 C11 83(3) . . . 16_556 ?
C6 C5 C6 C11 78.7(3) 24 . . 16_556 ?
C12 C5 C6 C11 -8.4(4) 16_556 . . 16_556 ?
C4 C5 C6 C7 85(2) 24 . . . ?
C4 C5 C6 C7 -88(2) . . . . ?
C6 C5 C6 C7 -91.8(3) 24 . . . ?
C12 C5 C6 C7 -178.92(19) 16_556 . . . ?
C4 C5 C6 C15 -101.2(19) 24 . . . ?
C4 C5 C6 C15 86(2) . . . . ?
C6 C5 C6 C15 82.40(16) 24 . . . ?
C12 C5 C6 C15 -4.7(2) 16_556 . . . ?
C4 C5 C6 C7 114.7(18) 24 . . 24 ?
C4 C5 C6 C7 -58(3) . . . 24 ?
C6 C5 C6 C7 -61.7(10) 24 . . 24 ?
C12 C5 C6 C7 -148.8(9) 16_556 . . 24 ?
C4 C5 C6 C12 -97(2) 24 . . 16_556 ?
C4 C5 C6 C12 91(2) . . . 16_556 ?
C6 C5 C6 C12 87.09(14) 24 . . 16_556 ?
C6 C6 C7 C7 0.0 24 . . 24 ?
C11 C6 C7 C7 -84.04(11) 16_556 . . 24 ?
C15 C6 C7 C7 -86.2 . . . 24 ?
C5 C6 C7 C7 87.3(4) . . . 24 ?
C12 C6 C7 C7 -90.2 16_556 . . 24 ?
C6 C6 C7 C8 89.0 24 . . . ?
C11 C6 C7 C8 4.95(11) 16_556 . . . ?
C15 C6 C7 C8 2.8 . . . . ?
C7 C6 C7 C8 89.0 24 . . . ?
C5 C6 C7 C8 176.2(4) . . . . ?
C12 C6 C7 C8 -1.2 16_556 . . . ?
C11 C6 C7 C6 -84.06(10) 16_556 . . 24 ?
C15 C6 C7 C6 -86.2 . . . 24 ?
C7 C6 C7 C6 0.0 24 . . 24 ?
C5 C6 C7 C6 87.2(4) . . . 24 ?
C12 C6 C7 C6 -90.2 16_556 . . 24 ?
C6 C6 C7 C8 61.5(6) 24 . . 24 ?
C11 C6 C7 C8 -22.6(5) 16_556 . . 24 ?
C15 C6 C7 C8 -24.7(6) . . . 24 ?
C7 C6 C7 C8 61.5(6) 24 . . 24 ?
C5 C6 C7 C8 148.7(10) . . . 24 ?
C12 C6 C7 C8 -28.7(6) 16_556 . . 24 ?
C7 C7 C8 C8 0.0 24 . . 24 ?
C6 C7 C8 C8 -84.9 . . . 24 ?
C6 C7 C8 C8 -71.1(7) 24 . . 24 ?
C7 C7 C8 C9 84.9 24 . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 13.8(7) 24 . . . ?
C8 C7 C8 C9 84.9 24 . . . ?
C7 C7 C8 C9 63.7(6) 24 . . 24 ?
C6 C7 C8 C9 -21.1(6) . . . 24 ?
C6 C7 C8 C9 -7.39(7) 24 . . 24 ?
C8 C7 C8 C9 63.7(6) 24 . . 24 ?
C6 C7 C8 C7 -84.9 . . . 24 ?
C6 C7 C8 C7 -71.1(7) 24 . . 24 ?
C8 C7 C8 C7 0.0 24 . . 24 ?
C7 C7 C8 C9 85.5 24 . . 16_556 ?
C6 C7 C8 C9 0.7 . . . 16_556 ?
C6 C7 C8 C9 14.4(7) 24 . . 16_556 ?
C8 C7 C8 C9 85.6 24 . . 16_556 ?
C7 C7 C8 C9 68.9(6) 24 . . 9 ?
C6 C7 C8 C9 -16.0(6) . . . 9 ?
C6 C7 C8 C9 -2.25(18) 24 . . 9 ?
C8 C7 C8 C9 68.9(6) 24 . . 9 ?
C8 C8 C9 C9 0.0 24 . . 24 ?
C7 C8 C9 C9 -85.8 . . . 24 ?
C7 C8 C9 C9 -62.2(6) 24 . . 24 ?
C9 C8 C9 C9 99.4 16_556 . . 24 ?
C9 C8 C9 C9 24.2(12) 9 . . 24 ?
C8 C8 C9 C9 -99.3 24 . . 16_556 ?
C7 C8 C9 C9 174.8 . . . 16_556 ?
C9 C8 C9 C9 -99.4 24 . . 16_556 ?
C7 C8 C9 C9 -161.6(6) 24 . . 16_556 ?
C9 C8 C9 C9 -75.1(11) 9 . . 16_556 ?
C8 C8 C9 C9 -24.2(12) 24 . . 9 ?
C7 C8 C9 C9 -110.1(12) . . . 9 ?
C9 C8 C9 C9 -24.2(12) 24 . . 9 ?
C7 C8 C9 C9 -86.4(17) 24 . . 9 ?
C9 C8 C9 C9 75.1(11) 16_556 . . 9 ?
C8 C8 C9 C10 80.9 24 . . . ?
C7 C8 C9 C10 -4.9 . . . . ?
C9 C8 C9 C10 80.9 24 . . . ?
C7 C8 C9 C10 18.7(6) 24 . . . ?
C9 C8 C9 C10 -179.7 16_556 . . . ?
C9 C8 C9 C10 105.1(12) 9 . . . ?
C7 C8 C9 C8 -85.8 . . . 24 ?
C9 C8 C9 C8 0.0 24 . . 24 ?
C7 C8 C9 C8 -62.2(6) 24 . . 24 ?
C9 C8 C9 C8 99.3 16_556 . . 24 ?
C9 C8 C9 C8 24.2(12) 9 . . 24 ?
C8 C8 C9 C8 -99.4 24 . . 16_556 ?
C7 C8 C9 C8 174.8 . . . 16_556 ?
C9 C8 C9 C8 -99.4 24 . . 16_556 ?
C7 C8 C9 C8 -161.6(6) 24 . . 16_556 ?
C9 C8 C9 C8 0.0 16_556 . . 16_556 ?
C9 C8 C9 C8 -75.1(12) 9 . . 16_556 ?
C8 C8 C9 C8 -67.0(8) 24 . . 9 ?
C7 C8 C9 C8 -152.8(8) . . . 9 ?
C9 C8 C9 C8 -67.0(8) 24 . . 9 ?
C7 C8 C9 C8 -129.2(13) 24 . . 9 ?
C9 C8 C9 C8 32.4(8) 16_556 . . 9 ?
C9 C8 C9 C8 -42.7(6) 9 . . 9 ?
C9 C9 C10 C11 91.7 24 . . 16_556 ?
C9 C9 C10 C11 -176.3 16_556 . . 16_556 ?
C9 C9 C10 C11 143.1(15) 9 . . 16_556 ?
C8 C9 C10 C11 3.6 . . . 16_556 ?
C8 C9 C10 C11 31.9(6) 24 . . 16_556 ?
C8 C9 C10 C11 -176.2 16_556 . . 16_556 ?
C8 C9 C10 C11 165.3(5) 9 . . 16_556 ?
C9 C9 C10 C11 -96.4 24 . . . ?
C9 C9 C10 C11 -4.4 16_556 . . . ?
C9 C9 C10 C11 -45.0(15) 9 . . . ?
C8 C9 C10 C11 175.5 . . . . ?
C8 C9 C10 C11 -156.3(6) 24 . . . ?
C8 C9 C10 C11 -4.3 16_556 . . . ?
C8 C9 C10 C11 -22.8(5) 9 . . . ?
C9 C9 C10 C9 92.0 16_556 . . 24 ?
C9 C9 C10 C9 51.3(15) 9 . . 24 ?
C8 C9 C10 C9 -88.1 . . . 24 ?
C8 C9 C10 C9 -59.9(6) 24 . . 24 ?
C8 C9 C10 C9 92.0 16_556 . . 24 ?
C8 C9 C10 C9 73.5(5) 9 . . 24 ?
C9 C9 C10 C9 -51.3(15) 24 . . 9 ?
C9 C9 C10 C9 40.6(15) 16_556 . . 9 ?
C8 C9 C10 C9 -139.5(15) . . . 9 ?
C8 C9 C10 C9 -111(2) 24 . . 9 ?
C8 C9 C10 C9 40.7(15) 16_556 . . 9 ?
C8 C9 C10 C9 22.2(10) 9 . . 9 ?
C9 C9 C10 C9 -92.0 24 . . 16_556 ?
C9 C9 C10 C9 -40.6(15) 9 . . 16_556 ?
C8 C9 C10 C9 179.9 . . . 16_556 ?
C8 C9 C10 C9 -151.9(6) 24 . . 16_556 ?
C8 C9 C10 C9 0.1 16_556 . . 16_556 ?
C8 C9 C10 C9 -18.4(5) 9 . . 16_556 ?
C9 C9 C10 C15 94.8 24 . . . ?
C9 C9 C10 C15 -173.3 16_556 . . . ?
C9 C9 C10 C15 146.1(15) 9 . . . ?
C8 C9 C10 C15 6.7 . . . . ?
C8 C9 C10 C15 34.9(6) 24 . . . ?
C8 C9 C10 C15 -173.2 16_556 . . . ?
C8 C9 C10 C15 168.3(5) 9 . . . ?
C9 C9 C10 C15 -101.26(17) 24 . . 16_556 ?
C9 C9 C10 C15 -9.29(17) 16_556 . . 16_556 ?
C9 C9 C10 C15 -49.9(16) 9 . . 16_556 ?
C8 C9 C10 C15 170.62(17) . . . 16_556 ?
C8 C9 C10 C15 -161.2(5) 24 . . 16_556 ?
C8 C9 C10 C15 -9.23(17) 16_556 . . 16_556 ?
C8 C9 C10 C15 -27.7(6) 9 . . 16_556 ?
C11 C10 C11 C15 0.0 16_556 . . 16_556 ?
C9 C10 C11 C15 168.5(7) 24 . . 16_556 ?
C9 C10 C11 C15 -168.5 . . . 16_556 ?
C9 C10 C11 C15 170.3(6) 9 . . 16_556 ?
C9 C10 C11 C15 -170.3 16_556 . . 16_556 ?
C15 C10 C11 C15 0.0 . . . 16_556 ?
C11 C10 C11 C6 -165.5(15) 16_556 . . 9 ?
C9 C10 C11 C6 3.1(8) 24 . . 9 ?
C9 C10 C11 C6 26.0(15) . . . 9 ?
C9 C10 C11 C6 4.8(9) 9 . . 9 ?
C9 C10 C11 C6 24.2(15) 16_556 . . 9 ?
C15 C10 C11 C6 -165.5(15) . . . 9 ?
C15 C10 C11 C6 -165.5(15) 16_556 . . 9 ?
C11 C10 C11 C6 165.47(16) 16_556 . . 16_556 ?
C9 C10 C11 C6 -26.0(8) 24 . . 16_556 ?
C9 C10 C11 C6 -3.06(16) . . . 16_556 ?
C9 C10 C11 C6 -24.2(7) 9 . . 16_556 ?
C9 C10 C11 C6 -4.82(12) 16_556 . . 16_556 ?
C15 C10 C11 C6 165.47(16) . . . 16_556 ?
C15 C10 C11 C6 165.46(16) 16_556 . . 16_556 ?
C11 C10 C11 C12 0.0 16_556 . . . ?
C9 C10 C11 C12 168.5(7) 24 . . . ?
C9 C10 C11 C12 -168.5 . . . . ?
C9 C10 C11 C12 170.3(6) 9 . . . ?
C9 C10 C11 C12 -170.3 16_556 . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 C12 0.0 16_556 . . . ?
C11 C10 C11 C14 0.0 16_556 . . 16_556 ?
C9 C10 C11 C14 168.5(7) 24 . . 16_556 ?
C9 C10 C11 C14 -168.5 . . . 16_556 ?
C9 C10 C11 C14 170.3(6) 9 . . 16_556 ?
C9 C10 C11 C14 -170.3 16_556 . . 16_556 ?
C15 C10 C11 C14 0.0 . . . 16_556 ?
C15 C10 C11 C14 0.0 16_556 . . 16_556 ?
C15 C11 C12 C14 0.0 16_556 . . 16_556 ?
C6 C11 C12 C14 172.8(8) 9 . . 16_556 ?
C6 C11 C12 C14 -172.79(11) 16_556 . . 16_556 ?
C10 C11 C12 C14 0.0 . . . 16_556 ?
C6 C11 C12 C15 172.8(8) 9 . . 16_556 ?
C6 C11 C12 C15 -172.77(10) 16_556 . . 16_556 ?
C10 C11 C12 C15 0.0 . . . 16_556 ?
C14 C11 C12 C15 0.0 16_556 . . 16_556 ?
C15 C11 C12 C13 -7.3 16_556 . . . ?
C6 C11 C12 C13 165.5(8) 9 . . . ?
C6 C11 C12 C13 179.94(11) 16_556 . . . ?
C10 C11 C12 C13 -7.3 . . . . ?
C14 C11 C12 C13 -7.3 16_556 . . . ?
C15 C11 C12 C13 7.3(7) 16_556 . . 24 ?
C6 C11 C12 C13 -179.9(15) 9 . . 24 ?
C6 C11 C12 C13 -165.5(7) 16_556 . . 24 ?
C10 C11 C12 C13 7.3(7) . . . 24 ?
C14 C11 C12 C13 7.3(7) 16_556 . . 24 ?
C15 C11 C12 C6 -172.8(8) 16_556 . . 9 ?
C6 C11 C12 C6 14.4(8) 16_556 . . 9 ?
C10 C11 C12 C6 -172.8(8) . . . 9 ?
C14 C11 C12 C6 -172.8(8) 16_556 . . 9 ?
C15 C11 C12 C6 172.77(11) 16_556 . . 16_556 ?
C6 C11 C12 C6 -14.4(8) 9 . . 16_556 ?
C10 C11 C12 C6 172.79(11) . . . 16_556 ?
C14 C11 C12 C6 172.79(11) 16_556 . . 16_556 ?
C15 C11 C12 C5 180(100) 16_556 . . 16_556 ?
C6 C11 C12 C5 -7.2(5) 9 . . 16_556 ?
C6 C11 C12 C5 7.2(3) 16_556 . . 16_556 ?
C10 C11 C12 C5 180.0(2) . . . 16_556 ?
C14 C11 C12 C5 180.0(2) 16_556 . . 16_556 ?
C14 C12 C13 C13 38(4) 16_556 . . 24 ?
C15 C12 C13 C13 92.16(11) 16_556 . . 24 ?
C11 C12 C13 C13 93.7 . . . 24 ?
C6 C12 C13 C13 121.1(12) 9 . . 24 ?
C6 C12 C13 C13 93.8(2) 16_556 . . 24 ?
C5 C12 C13 C13 -100.7(6) 16_556 . . 24 ?
C15 C12 C13 C14 54(5) 16_556 . . 16_556 ?
C11 C12 C13 C14 55(4) . . . 16_556 ?
C13 C12 C13 C14 -38(4) 24 . . 16_556 ?
C6 C12 C13 C14 83(5) 9 . . 16_556 ?
C6 C12 C13 C14 55(5) 16_556 . . 16_556 ?
C5 C12 C13 C14 -139(5) 16_556 . . 16_556 ?
C14 C12 C13 C13 -44(4) 16_556 . . 16_556 ?
C15 C12 C13 C13 9.80(12) 16_556 . . 16_556 ?
C11 C12 C13 C13 11.3 . . . 16_556 ?
C13 C12 C13 C13 -82.4 24 . . 16_556 ?
C6 C12 C13 C13 38.8(12) 9 . . 16_556 ?
C6 C12 C13 C13 11.4(2) 16_556 . . 16_556 ?
C5 C12 C13 C13 177.0(6) 16_556 . . 16_556 ?
C14 C12 C13 C13 -15(4) 16_556 . . 9 ?
C15 C12 C13 C13 38.7(14) 16_556 . . 9 ?
C11 C12 C13 C13 40.2(14) . . . 9 ?
C13 C12 C13 C13 -53.4(13) 24 . . 9 ?
C6 C12 C13 C13 67.7(11) 9 . . 9 ?
C6 C12 C13 C13 40.4(15) 16_556 . . 9 ?
C5 C12 C13 C13 -154.1(19) 16_556 . . 9 ?
C14 C12 C13 C14 -41(4) 16_556 . . . ?
C15 C12 C13 C14 13.22(11) 16_556 . . . ?
C11 C12 C13 C14 14.7 . . . . ?
C13 C12 C13 C14 -78.9 24 . . . ?
C6 C12 C13 C14 42.2(12) 9 . . . ?
C6 C12 C13 C14 14.9(2) 16_556 . . . ?
C5 C12 C13 C14 -179.6(6) 16_556 . . . ?
C14 C12 C13 C15 -54(5) 16_556 . . 16_556 ?
C11 C12 C13 C15 1.50(11) . . . 16_556 ?
C13 C12 C13 C15 -92.16(12) 24 . . 16_556 ?
C6 C12 C13 C15 29.0(12) 9 . . 16_556 ?
C6 C12 C13 C15 1.64(13) 16_556 . . 16_556 ?
C5 C12 C13 C15 167.2(5) 16_556 . . 16_556 ?
C13 C13 C14 C13 107.0 24 . . 16_556 ?
C14 C13 C14 C13 180.0 16_556 . . 16_556 ?
C13 C13 C14 C13 56(2) 9 . . 16_556 ?
C12 C13 C14 C13 -174.0 . . . 16_556 ?
C15 C13 C14 C13 -167.6 16_556 . . 16_556 ?
C13 C13 C14 C13 51(2) 24 . . 9 ?
C14 C13 C14 C13 124(2) 16_556 . . 9 ?
C13 C13 C14 C13 -56(2) 16_556 . . 9 ?
C12 C13 C14 C13 130(2) . . . 9 ?
C15 C13 C14 C13 137(2) 16_556 . . 9 ?
C13 C13 C14 C12 -114.4(13) 24 . . 16_556 ?
C14 C13 C14 C12 -41.4(13) 16_556 . . 16_556 ?
C13 C13 C14 C12 138.6(13) 16_556 . . 16_556 ?
C13 C13 C14 C12 -166(3) 9 . . 16_556 ?
C12 C13 C14 C12 -35.3(13) . . . 16_556 ?
C15 C13 C14 C12 -28.9(12) 16_556 . . 16_556 ?
C14 C13 C14 C13 73.0 16_556 . . 24 ?
C13 C13 C14 C13 -107.0 16_556 . . 24 ?
C13 C13 C14 C13 -51(2) 9 . . 24 ?
C12 C13 C14 C13 79.1 . . . 24 ?
C15 C13 C14 C13 85.4 16_556 . . 24 ?
C13 C13 C14 C15 -93.9 24 . . . ?
C14 C13 C14 C15 -20.8 16_556 . . . ?
C13 C13 C14 C15 159.2 16_556 . . . ?
C13 C13 C14 C15 -145(2) 9 . . . ?
C12 C13 C14 C15 -14.8 . . . . ?
C15 C13 C14 C15 -8.4 16_556 . . . ?
C13 C13 C14 C14 -73.0 24 . . 16_556 ?
C13 C13 C14 C14 180.0 16_556 . . 16_556 ?
C13 C13 C14 C14 -124(2) 9 . . 16_556 ?
C12 C13 C14 C14 6.0 . . . 16_556 ?
C15 C13 C14 C14 12.4 16_556 . . 16_556 ?
C13 C13 C14 C11 -94.21(9) 24 . . 16_556 ?
C14 C13 C14 C11 -21.21(9) 16_556 . . 16_556 ?
C13 C13 C14 C11 158.80(9) 16_556 . . 16_556 ?
C13 C13 C14 C11 -145(2) 9 . . 16_556 ?
C12 C13 C14 C11 -15.16(9) . . . 16_556 ?
C15 C13 C14 C11 -8.8 16_556 . . 16_556 ?
C13 C14 C15 C11 -158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C11 158.0(19) 9 . . 16_556 ?
C12 C14 C15 C11 0.0 16_556 . . 16_556 ?
C13 C14 C15 C11 -172.5 . . . 16_556 ?
C13 C14 C15 C11 172.5(7) 24 . . 16_556 ?
C14 C14 C15 C11 -180.0 16_556 . . 16_556 ?
C13 C14 C15 C12 -158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C12 158.0(19) 9 . . 16_556 ?
C13 C14 C15 C12 -172.5 . . . 16_556 ?
C13 C14 C15 C12 172.5(7) 24 . . 16_556 ?
C14 C14 C15 C12 -180.0 16_556 . . 16_556 ?
C11 C14 C15 C12 0.0 16_556 . . 16_556 ?
C13 C14 C15 C6 -150.9(13) 16_556 . . 24 ?
C13 C14 C15 C6 165(3) 9 . . 24 ?
C12 C14 C15 C6 7.1(7) 16_556 . . 24 ?
C13 C14 C15 C6 -165.4(7) . . . 24 ?
C13 C14 C15 C6 179.6(15) 24 . . 24 ?
C14 C14 C15 C6 -172.9(7) 16_556 . . 24 ?
C11 C14 C15 C6 7.1(8) 16_556 . . 24 ?
C13 C14 C15 C6 -165.1(9) 16_556 . . . ?
C13 C14 C15 C6 150.9(19) 9 . . . ?
C12 C14 C15 C6 -7.1 16_556 . . . ?
C13 C14 C15 C6 -179.6 . . . . ?
C13 C14 C15 C6 165.4(7) 24 . . . ?
C14 C14 C15 C6 172.9 16_556 . . . ?
C11 C14 C15 C6 -7.1 16_556 . . . ?
C13 C14 C15 C10 22.0(9) 16_556 . . . ?
C13 C14 C15 C10 -22.0(19) 9 . . . ?
C12 C14 C15 C10 180.0 16_556 . . . ?
C13 C14 C15 C10 7.5 . . . . ?
C13 C14 C15 C10 -7.5(7) 24 . . . ?
C14 C14 C15 C10 0.0 16_556 . . . ?
C11 C14 C15 C10 180(100) 16_556 . . . ?
C13 C14 C15 C13 -44(2) 9 . . 16_556 ?
C12 C14 C15 C13 158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C13 -14.5(9) . . . 16_556 ?
C13 C14 C15 C13 -29.5(10) 24 . . 16_556 ?
C14 C14 C15 C13 -22.0(9) 16_556 . . 16_556 ?
C11 C14 C15 C13 158.0(9) 16_556 . . 16_556 ?
C13 C14 C15 C13 44(2) 16_556 . . 9 ?
C12 C14 C15 C13 -158.0(19) 16_556 . . 9 ?
C13 C14 C15 C13 29.5(19) . . . 9 ?
C13 C14 C15 C13 14.5(13) 24 . . 9 ?
C14 C14 C15 C13 22.0(19) 16_556 . . 9 ?
C11 C14 C15 C13 -158.0(19) 16_556 . . 9 ?
C6 C6 C15 C11 -84.5(5) 24 . . 16_556 ?
C7 C6 C15 C11 8.1(4) . . . 16_556 ?
C7 C6 C15 C11 -17.4(7) 24 . . 16_556 ?
C5 C6 C15 C11 -167.1(7) . . . 16_556 ?
C12 C6 C15 C11 -174.7(5) 16_556 . . 16_556 ?
C6 C6 C15 C12 90.14(10) 24 . . 16_556 ?
C11 C6 C15 C12 174.7(5) 16_556 . . 16_556 ?
C7 C6 C15 C12 -177.22(10) . . . 16_556 ?
C7 C6 C15 C12 157.2(7) 24 . . 16_556 ?
C5 C6 C15 C12 7.5(3) . . . 16_556 ?
C6 C6 C15 C14 93.8 24 . . . ?
C11 C6 C15 C14 178.3(5) 16_556 . . . ?
C7 C6 C15 C14 -173.6 . . . . ?
C7 C6 C15 C14 160.9(6) 24 . . . ?
C5 C6 C15 C14 11.2(4) . . . . ?
C12 C6 C15 C14 3.62(10) 16_556 . . . ?
C11 C6 C15 C6 84.5(5) 16_556 . . 24 ?
C7 C6 C15 C6 92.6 . . . 24 ?
C7 C6 C15 C6 67.1(6) 24 . . 24 ?
C5 C6 C15 C6 -82.6(4) . . . 24 ?
C12 C6 C15 C6 -90.14(10) 16_556 . . 24 ?
C6 C6 C15 C10 -93.4 24 . . . ?
C11 C6 C15 C10 -8.9(5) 16_556 . . . ?
C7 C6 C15 C10 -0.8 . . . . ?
C7 C6 C15 C10 -26.4(6) 24 . . . ?
C5 C6 C15 C10 -176.1(4) . . . . ?
C12 C6 C15 C10 176.41(10) 16_556 . . . ?
C6 C6 C15 C13 89.56(6) 24 . . 16_556 ?
C11 C6 C15 C13 174.1(5) 16_556 . . 16_556 ?
C7 C6 C15 C13 -177.80(7) . . . 16_556 ?
C7 C6 C15 C13 156.6(7) 24 . . 16_556 ?
C5 C6 C15 C13 7.0(3) . . . 16_556 ?
C12 C6 C15 C13 -0.6 16_556 . . 16_556 ?
C6 C6 C15 C13 101.6(6) 24 . . 9 ?
C11 C6 C15 C13 -173.9(9) 16_556 . . 9 ?
C7 C6 C15 C13 -165.8(6) . . . 9 ?
C7 C6 C15 C13 168.7(13) 24 . . 9 ?
C5 C6 C15 C13 19.0(3) . . . 9 ?
C12 C6 C15 C13 11.4(6) 16_556 . . 9 ?
C11 C10 C15 C11 180.0 . . . 16_556 ?
C9 C10 C15 C11 10.7(7) 24 . . 16_556 ?
C9 C10 C15 C11 -10.7 . . . 16_556 ?
C9 C10 C15 C11 14.7(9) 9 . . 16_556 ?
C9 C10 C15 C11 -14.72(17) 16_556 . . 16_556 ?
C15 C10 C15 C11 180.0 16_556 . . 16_556 ?
C11 C10 C15 C12 -180(100) 16_556 . . 16_556 ?
C11 C10 C15 C12 0.0 . . . 16_556 ?
C9 C10 C15 C12 -169.3(7) 24 . . 16_556 ?
C9 C10 C15 C12 169.3 . . . 16_556 ?
C9 C10 C15 C12 -165.3(9) 9 . . 16_556 ?
C9 C10 C15 C12 165.29(17) 16_556 . . 16_556 ?
C15 C10 C15 C12 0.0 16_556 . . 16_556 ?
C11 C10 C15 C14 180.0 16_556 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -169.3(7) 24 . . . ?
C9 C10 C15 C14 169.3 . . . . ?
C9 C10 C15 C14 -165.3(9) 9 . . . ?
C9 C10 C15 C14 165.28(17) 16_556 . . . ?
C15 C10 C15 C14 0.0 16_556 . . . ?
C11 C10 C15 C6 -6.9(7) 16_556 . . 24 ?
C11 C10 C15 C6 173.1(7) . . . 24 ?
C9 C10 C15 C6 3.7 24 . . 24 ?
C9 C10 C15 C6 -17.6(7) . . . 24 ?
C9 C10 C15 C6 7.8(2) 9 . . 24 ?
C9 C10 C15 C6 -21.6(7) 16_556 . . 24 ?
C15 C10 C15 C6 173.1(7) 16_556 . . 24 ?
C11 C10 C15 C6 6.9 16_556 . . . ?
C11 C10 C15 C6 -173.1 . . . . ?
C9 C10 C15 C6 17.6(7) 24 . . . ?
C9 C10 C15 C6 -3.7 . . . . ?
C9 C10 C15 C6 21.6(9) 9 . . . ?
C9 C10 C15 C6 -7.79(17) 16_556 . . . ?
C15 C10 C15 C6 -173.1 16_556 . . . ?
C11 C10 C15 C13 -175.4 16_556 . . 16_556 ?
C11 C10 C15 C13 4.6 . . . 16_556 ?
C9 C10 C15 C13 -164.7(7) 24 . . 16_556 ?
C9 C10 C15 C13 174.0 . . . 16_556 ?
C9 C10 C15 C13 -160.6(9) 9 . . 16_556 ?
C9 C10 C15 C13 169.9(2) 16_556 . . 16_556 ?
C15 C10 C15 C13 4.6 16_556 . . 16_556 ?
C11 C10 C15 C13 175.4(5) 16_556 . . 9 ?
C11 C10 C15 C13 -4.6(5) . . . 9 ?
C9 C10 C15 C13 -174.0(11) 24 . . 9 ?
C9 C10 C15 C13 164.7(5) . . . 9 ?
C9 C10 C15 C13 -169.9(13) 9 . . 9 ?
C9 C10 C15 C13 160.6(5) 16_556 . . 9 ?
C15 C10 C15 C13 -4.6(5) 16_556 . . 9 ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.076


# end Validation Reply Form
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 -0.023 -0.001 4919 1038 ' '
_platon_squeeze_details          
; the residual electron density of 1038 electrons per unit cell was tentatively assigned to 4 DMF and 2 H2O, which were mainly established according to the elemental analysis
;

_vrf_CHEMW03_ZJNU-74             
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    6
           From the CIF: _chemical_formula_weight           943.88
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   26.00  312.29
           Cu       63.55    2.00  127.09
           H         1.01   16.00   16.13
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Calculated formula weight              615.50

RESPONSE: The empirical formula contains the lattice molecules.
;

_vrf_PLAT026_ZJNU-74             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         35 %
RESPONSE: We made several attempts to obtain better quality data for
this structure; however, crystal had very weak diffraction.
;


_vrf_PLAT084_ZJNU-74             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: We made several attempts to obtain better quality data for
this structure; however, due to disorder, poor crystal
quality etc. the wR2 value is high. We are confidant the structural
characterization is valid.
;

_vrf_PLAT220_ZJNU-74             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT241_ZJNU-74             
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: Quality of the data is not enough to get
low anisotropic displacement parameters.
;

_vrf_PLAT242_ZJNU-74             
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: Crystal had very week diffraction, therefore not many high angle
reflections have been detected. Quality of the data is not enough to get
high anisotropic displacement parameters.
;

_vrf_PLAT341_ZJNU-74             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.018 Ang. 
RESPONSE: Quality of the data is not enough to get high precision bond length.
;
####################################################################### 
# 
# 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-71
_database_code_depnum_ccdc_archive 'CCDC 1558046'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 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         'C26 H16 Cu2 O10 [4DMF.H2O]'
_chemical_formula_sum            'C38 H46 Cu2 N4 O15'
_chemical_formula_weight         925.87

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   18.6937(6)
_cell_length_b                   18.6937(6)
_cell_length_c                   23.5643(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7131.4(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    115435
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115435
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.258
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3063
_reflns_number_gt                1889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

 The solvent molecules are highly disordered, and attempts 
 to locate and refine solvent molecules were unsuccessful. 
 Therefore, the SQUEEZE routine of PLATON was used to remove 
 the diffraction contribution from these solvents to produce 
 a set of solvent free diffraction intensities, the structure 
 was then refined again using the data.

;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+1.1494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3063
_refine_ls_number_parameters     122
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47688(2) -0.04624(3) 0.04661(3) 0.0442(3) Uani 1 2 d S T P . .
O1 O 0.44165(17) 0.03209(15) 0.07083(12) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.48156(15) 0.11047(14) -0.00715(12) 0.0614(8) Uani 1 1 d . . . . .
C1 C 0.4513(2) 0.0916(2) 0.04189(17) 0.0480(9) Uani 1 1 d . U . . .
C2 C 0.4248(2) 0.1482(2) 0.06843(16) 0.0487(9) Uani 1 1 d . U . . .
C3 C 0.4456(3) 0.22278(16) 0.0425(2) 0.0505(11) Uani 1 2 d S TU P . .
H3 H 0.4733 0.2367 0.0080 0.061 Uiso 1 2 d R U P . .
C4 C 0.3818(2) 0.1275(2) 0.11863(16) 0.0555(10) Uani 1 1 d . U . . .
H4 H 0.3673 0.0774 0.1359 0.067 Uiso 1 1 d R U . . .
C5 C 0.36005(19) 0.18002(10) 0.1435(2) 0.0535(11) Uani 1 2 d DS TU P . .
C6 C 0.30692(19) 0.14621(10) 0.1959(2) 0.096(8) Uani 0.25 1 d DR U P . .
C7 C 0.34823(19) 0.18064(10) 0.2500(2) 0.0496(19) Uani 0.5 2 d R TU P . .
H7A H 0.4026 0.2283 0.2500 0.060 Uiso 0.5 2 d R U P . .
C8 C 0.31085(19) 0.14629(10) 0.2985(2) 0.035(4) Uani 0.25 1 d R U P . .
C9 C 0.23293(19) 0.07823(10) 0.3005(2) 0.052(8) Uani 0.25 1 d R U P . .
C10 C 0.18855(19) 0.04114(10) 0.2500(2) 0.067(3) Uani 0.5 2 d R TU P . .
C11 C 0.10801(19) -0.02917(10) 0.2500(2) 0.104(5) Uani 0.5 2 d R TU P . .
H11A H 0.0813 -0.0515 0.2859 0.125 Uiso 0.25 1 d R U P . .
C12 C 0.06670(19) -0.06670(10) 0.2006(2) 0.1074(19) Uani 0.5 2 d R TU P . .
H12A H 0.0141 -0.1167 0.2017 0.129 Uiso 0.25 1 d R U P . .
C13 C 0.10408(19) -0.02925(10) 0.1478(2) 0.114(7) Uani 0.25 1 d R U P . .
H13A H 0.0743 -0.0520 0.1131 0.137 Uiso 0.25 1 d R U P . .
C14 C 0.18199(19) 0.03881(10) 0.1458(2) 0.079(5) Uani 0.25 1 d R U P . .
H14A H 0.2067 0.0616 0.1097 0.095 Uiso 0.25 1 d R U P . .
C15 C 0.22637(19) 0.07589(10) 0.1964(2) 0.065(10) Uani 0.25 1 d R U P . .
O1W O 0.44254(19) -0.1149(4) 0.1257(3) 0.129(2) Uani 1 2 d S T 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 O2 1.960(2) 8 ?
Cu1 O2 1.960(2) 13_655 ?
Cu1 O1 1.967(3) 20_655 ?
Cu1 O1 1.967(3) . ?
Cu1 O1W 2.170(5) . ?
Cu1 Cu1 2.6581(12) 13_655 ?
O1 C1 1.238(4) . ?
O2 C1 1.257(4) . ?
O2 Cu1 1.960(2) 13_655 ?
C1 C2 1.511(5) . ?
C2 C4 1.373(5) . ?
C2 C3 1.388(4) . ?
C3 C2 1.388(4) 24 ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C4 1.367(4) 24 ?
C5 C6 1.5111 . ?
C5 C6 1.5111 24 ?
C5 C8 1.592(8) 16_556 ?
C5 C8 1.592(8) 9 ?
C6 C8 0.152(8) 16_556 ?
C6 C6 0.2711 24 ?
C6 C8 0.340(4) 9 ?
C6 C9 1.3333 16_556 ?
C6 C15 1.4199 . ?
C6 C7 1.440(8) 9 ?
C6 C7 1.4633 . ?
C6 C9 1.4714 9 ?
C6 C15 1.5473 24 ?
C7 C7 0.2440 9 ?
C7 C8 1.2936 24 ?
C7 C8 1.294(8) 9 ?
C7 C8 1.3255 . ?
C7 C8 1.326(8) 16_556 ?
C7 C6 1.440(8) 9 ?
C7 C6 1.4404 24 ?
C7 C6 1.463(8) 16_556 ?
C7 H7A 0.9599 . ?
C8 C6 0.152(8) 16_556 ?
C8 C6 0.340(4) 9 ?
C8 C8 0.3414 24 ?
C8 C7 1.294(8) 9 ?
C8 C9 1.3746 . ?
C8 C15 1.4704 16_556 ?
C8 C9 1.5419 24 ?
C8 C5 1.592(8) 16_556 ?
C8 C15 1.6243 9 ?
C9 C15 0.131(5) 16_556 ?
C9 C6 1.3334 16_556 ?
C9 C10 1.4169 . ?
C9 C15 1.4179 9 ?
C9 C9 1.4295 24 ?
C9 C6 1.4715 9 ?
C9 C14 1.534(8) 16_556 ?
C9 C8 1.5419 24 ?
C10 C9 1.417(8) 16_556 ?
C10 C11 1.4197 . ?
C10 C15 1.435(8) 16_556 ?
C10 C15 1.4349 . ?
C10 C10 1.9865 9 ?
C11 C12 1.379(8) 16_556 ?
C11 C12 1.3791 . ?
C11 C11 1.474(5) 7 ?
C11 H11A 0.9657 . ?
C12 C11 1.379(9) 7 ?
C12 C13 1.428(3) 22 ?
C12 C13 1.4283 . ?
C12 H12A 0.9596 . ?
C13 C14 1.3744 . ?
C13 C13 1.399(5) 22 ?
C13 H13A 0.9599 . ?
C14 C15 1.4198 . ?
C14 C9 1.534(8) 16_556 ?
C14 C14 1.9510 24 ?
C14 H14A 0.9599 . ?
C15 C9 0.131(5) 16_556 ?
C15 C15 1.3944 24 ?
C15 C9 1.4178 9 ?
C15 C8 1.4705 16_556 ?
C15 C6 1.5473 24 ?
C15 C8 1.6243 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 89.27(15) 8 13_655 ?
O2 Cu1 O1 167.56(12) 8 20_655 ?
O2 Cu1 O1 89.02(11) 13_655 20_655 ?
O2 Cu1 O1 89.02(11) 8 . ?
O2 Cu1 O1 167.56(12) 13_655 . ?
O1 Cu1 O1 90.00(17) 20_655 . ?
O2 Cu1 O1W 97.78(15) 8 . ?
O2 Cu1 O1W 97.78(15) 13_655 . ?
O1 Cu1 O1W 94.65(15) 20_655 . ?
O1 Cu1 O1W 94.65(15) . . ?
O2 Cu1 Cu1 84.66(8) 8 13_655 ?
O2 Cu1 Cu1 84.66(8) 13_655 13_655 ?
O1 Cu1 Cu1 82.92(8) 20_655 13_655 ?
O1 Cu1 Cu1 82.92(8) . 13_655 ?
O1W Cu1 Cu1 176.54(19) . 13_655 ?
C1 O1 Cu1 123.8(3) . . ?
C1 O2 Cu1 121.6(2) . 13_655 ?
O1 C1 O2 127.0(4) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 116.3(3) . . ?
C4 C2 C3 119.4(4) . . ?
C4 C2 C1 120.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C2 119.7(5) 24 . ?
C2 C3 H3 120.1 24 . ?
C2 C3 H3 120.1 . . ?
C5 C4 C2 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C4 C5 C4 120.1(5) . 24 ?
C4 C5 C6 114.7(2) . . ?
C4 C5 C6 125.0(2) 24 . ?
C4 C5 C6 125.0(2) . 24 ?
C4 C5 C6 114.7(2) 24 24 ?
C6 C5 C6 10.3 . 24 ?
C4 C5 C8 113.8(2) . 16_556 ?
C4 C5 C8 126.1(3) 24 16_556 ?
C6 C5 C8 4.74(16) . 16_556 ?
C6 C5 C8 12.2 24 16_556 ?
C4 C5 C8 126.1(3) . 9 ?
C4 C5 C8 113.8(2) 24 9 ?
C6 C5 C8 12.2 . 9 ?
C6 C5 C8 4.74(16) 24 9 ?
C8 C5 C8 12.31(6) 16_556 9 ?
C8 C6 C6 103.4(8) 16_556 24 ?
C8 C6 C8 78(2) 16_556 9 ?
C6 C6 C8 25.7(13) 24 9 ?
C8 C6 C9 102.6(13) 16_556 16_556 ?
C6 C6 C9 115.8 24 16_556 ?
C8 C6 C9 122.3(7) 9 16_556 ?
C8 C6 C15 106.6(10) 16_556 . ?
C6 C6 C15 113.3 24 . ?
C8 C6 C15 121.7(4) 9 . ?
C9 C6 C15 4.1(3) 16_556 . ?
C8 C6 C7 14.1(6) 16_556 9 ?
C6 C6 C7 89.5 24 9 ?
C8 C6 C7 63.7(13) 9 9 ?
C9 C6 C7 111.3(5) 16_556 9 ?
C15 C6 C7 114.99(16) . 9 ?
C8 C6 C7 23.7(6) 16_556 . ?
C6 C6 C7 79.9 24 . ?
C8 C6 C7 54.1(13) 9 . ?
C9 C6 C7 115.5(4) 16_556 . ?
C15 C6 C7 118.8 . . ?
C7 C6 C7 9.6 9 . ?
C8 C6 C9 115(2) 16_556 9 ?
C6 C6 C9 54.7 24 9 ?
C8 C6 C9 67.0 9 9 ?
C9 C6 C9 61.0 16_556 9 ?
C15 C6 C9 58.7 . 9 ?
C7 C6 C9 108.7(5) 9 9 ?
C7 C6 C9 102.7(3) . 9 ?
C8 C6 C5 120.0(16) 16_556 . ?
C6 C6 C5 84.9 24 . ?
C8 C6 C5 97.7(12) 9 . ?
C9 C6 C5 127.1(4) 16_556 . ?
C15 C6 C5 124.4 . . ?
C7 C6 C5 117.31(17) 9 . ?
C7 C6 C5 115.9 . . ?
C9 C6 C5 117.4(3) 9 . ?
C8 C6 C15 118.1(17) 16_556 24 ?
C6 C6 C15 57.4 24 24 ?
C8 C6 C15 70.7(2) 9 24 ?
C9 C6 C15 58.4 16_556 24 ?
C15 C6 C15 55.9 . 24 ?
C7 C6 C15 112.29(14) 9 24 ?
C7 C6 C15 106.5 . 24 ?
C9 C6 C15 4.0(3) 9 24 ?
C5 C6 C15 116.0 . 24 ?
C7 C7 C8 92.2(19) 9 24 ?
C7 C7 C8 92(2) 9 9 ?
C8 C7 C8 124.03(19) 24 9 ?
C7 C7 C8 77.2(19) 9 . ?
C8 C7 C8 14.9 24 . ?
C8 C7 C8 123.77(18) 9 . ?
C7 C7 C8 77.2(19) 9 16_556 ?
C8 C7 C8 123.8(2) 24 16_556 ?
C8 C7 C8 14.92(9) 9 16_556 ?
C8 C7 C8 119.1(2) . 16_556 ?
C7 C7 C6 90.5(19) 9 9 ?
C8 C7 C6 1.6 24 9 ?
C8 C7 C6 124.4 9 9 ?
C8 C7 C6 13.3 . 9 ?
C8 C7 C6 123.6 16_556 9 ?
C7 C7 C6 90.5(19) 9 24 ?
C8 C7 C6 124.4 24 24 ?
C8 C7 C6 1.6 9 24 ?
C8 C7 C6 123.6 . 24 ?
C8 C7 C6 13.30(8) 16_556 24 ?
C6 C7 C6 124.66(17) 9 24 ?
C7 C7 C6 79.9(19) 9 16_556 ?
C8 C7 C6 12.30(5) 24 16_556 ?
C8 C7 C6 124.2 9 16_556 ?
C8 C7 C6 2.63(8) . 16_556 ?
C8 C7 C6 120.3 16_556 16_556 ?
C6 C7 C6 10.68(6) 9 16_556 ?
C6 C7 C6 124.17(18) 24 16_556 ?
C7 C7 C6 79.9(19) 9 . ?
C8 C7 C6 124.2 24 . ?
C8 C7 C6 12.3 9 . ?
C8 C7 C6 120.3 . . ?
C8 C7 C6 2.64(10) 16_556 . ?
C6 C7 C6 124.17(17) 9 . ?
C6 C7 C6 10.7 24 . ?
C6 C7 C6 121.35(18) 16_556 . ?
C7 C7 H7A 113.5 9 . ?
C8 C7 H7A 114.5 24 . ?
C8 C7 H7A 114.5 9 . ?
C8 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 16_556 . ?
C6 C7 H7A 115.0 9 . ?
C6 C7 H7A 115.0 24 . ?
C6 C7 H7A 119.3 16_556 . ?
C6 C7 H7A 119.3 . . ?
C6 C8 C6 50.9(5) 16_556 9 ?
C6 C8 C8 76.6(7) 16_556 24 ?
C6 C8 C8 25.7(13) 9 24 ?
C6 C8 C7 164.2(5) 16_556 9 ?
C6 C8 C7 113.6(12) 9 9 ?
C8 C8 C7 87.8 24 9 ?
C6 C8 C7 153.7(7) 16_556 . ?
C6 C8 C7 103.0(13) 9 . ?
C8 C8 C7 77.2 24 . ?
C7 C8 C7 10.6 9 . ?
C6 C8 C9 71.2(10) 16_556 . ?
C6 C8 C9 99.88(16) 9 . ?
C8 C8 C9 113.3 24 . ?
C7 C8 C9 118.30(18) 9 . ?
C7 C8 C9 122.4 . . ?
C6 C8 C15 67.7(6) 16_556 16_556 ?
C6 C8 C15 96.7(4) 9 16_556 ?
C8 C8 C15 111.0 24 16_556 ?
C7 C8 C15 121.4(5) 9 16_556 ?
C7 C8 C15 125.1(4) . 16_556 ?
C9 C8 C15 3.6(3) . 16_556 ?
C6 C8 C9 59.8(17) 16_556 24 ?
C6 C8 C9 47.0(5) 9 24 ?
C8 C8 C9 55.0 24 24 ?
C7 C8 C9 112.82(14) 9 24 ?
C7 C8 C9 105.8 . 24 ?
C9 C8 C9 58.4 . 24 ?
C15 C8 C9 56.1 16_556 24 ?
C6 C8 C5 55.3(18) 16_556 16_556 ?
C6 C8 C5 70.1(13) 9 16_556 ?
C8 C8 C5 83.8 24 16_556 ?
C7 C8 C5 121.4 9 16_556 ?
C7 C8 C5 119.24(17) . 16_556 ?
C9 C8 C5 118.18(17) . 16_556 ?
C15 C8 C5 115.6(5) 16_556 16_556 ?
C9 C8 C5 108.76(11) 24 16_556 ?
C6 C8 C15 57.2(14) 16_556 9 ?
C6 C8 C15 48.1(2) 9 9 ?
C8 C8 C15 57.7 24 9 ?
C7 C8 C15 116.1(5) 9 9 ?
C7 C8 C15 109.3(3) . 9 ?
C9 C8 C15 55.7 . 9 ?
C15 C8 C15 53.3 16_556 9 ?
C9 C8 C15 3.7(2) 24 9 ?
C5 C8 C15 107.4(4) 16_556 9 ?
C15 C9 C6 129(3) 16_556 16_556 ?
C15 C9 C8 135(2) 16_556 . ?
C6 C9 C8 6.2(4) 16_556 . ?
C15 C9 C10 95(3) 16_556 . ?
C6 C9 C10 126.5(4) 16_556 . ?
C8 C9 C10 121.0 . . ?
C15 C9 C15 77.05(10) 16_556 9 ?
C6 C9 C15 68.4 16_556 9 ?
C8 C9 C15 71.1 . 9 ?
C10 C9 C15 101.6(3) . 9 ?
C15 C9 C9 82.3(3) 16_556 24 ?
C6 C9 C9 64.3 16_556 24 ?
C8 C9 C9 66.7 . 24 ?
C10 C9 C9 101.3 . 24 ?
C15 C9 C9 5.2(2) 9 24 ?
C15 C9 C6 123(2) 16_556 9 ?
C6 C9 C6 9.6 16_556 9 ?
C8 C9 C6 13.16(15) . 9 ?
C10 C9 C6 125.2(4) . 9 ?
C15 C9 C6 58.8 9 9 ?
C9 C9 C6 54.7 24 9 ?
C15 C9 C14 28(3) 16_556 16_556 ?
C6 C9 C14 120.2(6) 16_556 16_556 ?
C8 C9 C14 126.1(2) . 16_556 ?
C10 C9 C14 112.8(2) . 16_556 ?
C15 C9 C14 94.9(4) 9 16_556 ?
C9 C9 C14 99.8 24 16_556 ?
C6 C9 C14 119.2(5) 9 16_556 ?
C15 C9 C8 127.2(16) 16_556 24 ?
C6 C9 C8 10.7(2) 16_556 24 ?
C8 C9 C8 11.7 . 24 ?
C10 C9 C8 120.2 . 24 ?
C15 C9 C8 59.4 9 24 ?
C9 C9 C8 55.0 24 24 ?
C6 C9 C8 5.1(4) 9 24 ?
C14 C9 C8 124.22(18) 16_556 24 ?
C9 C10 C9 114.1(2) . 16_556 ?
C9 C10 C11 122.9 . . ?
C9 C10 C11 122.9(2) 16_556 . ?
C9 C10 C15 5.21(16) . 16_556 ?
C9 C10 C15 118.8 16_556 16_556 ?
C11 C10 C15 118.27(18) . 16_556 ?
C9 C10 C15 118.8 . . ?
C9 C10 C15 5.21(19) 16_556 . ?
C11 C10 C15 118.3 . . ?
C15 C10 C15 123.41(18) 16_556 . ?
C9 C10 C10 78.7(2) . 9 ?
C9 C10 C10 78.66(17) 16_556 9 ?
C11 C10 C10 113.3 . 9 ?
C15 C10 C10 78.09(17) 16_556 9 ?
C15 C10 C10 78.1(2) . 9 ?
C12 C11 C12 115.1(2) 16_556 . ?
C12 C11 C10 122.4(2) 16_556 . ?
C12 C11 C10 122.4 . . ?
C12 C11 C11 57.70(16) 16_556 7 ?
C12 C11 C11 57.7(4) . 7 ?
C10 C11 C11 173.3 . 7 ?
C12 C11 H11A 4.3 16_556 . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.7 . . ?
C11 C11 H11A 61.7 7 . ?
C11 C12 C11 64.6(3) 7 . ?
C11 C12 C13 118.3(4) 7 22 ?
C11 C12 C13 176.08(14) . 22 ?
C11 C12 C13 176.1(2) 7 . ?
C11 C12 C13 118.3 . . ?
C13 C12 C13 58.64(19) 22 . ?
C11 C12 H12A 56.4 7 . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 62.2 22 . ?
C13 C12 H12A 120.8 . . ?
C14 C13 C13 173.1 . 22 ?
C14 C13 C12 121.0 . . ?
C13 C13 C12 60.7 22 . ?
C14 C13 H13A 119.5 . . ?
C13 C13 H13A 59.3 22 . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 120.9 . . ?
C13 C14 C9 122.2(2) . 16_556 ?
C15 C14 C9 2.48(12) . 16_556 ?
C13 C14 C14 113.3 . 24 ?
C15 C14 C14 78.7 . 24 ?
C9 C14 C14 80.2 16_556 24 ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.6 . . ?
C9 C14 H14A 118.2 16_556 . ?
C14 C14 H14A 78.3 24 . ?
C9 C15 C15 97.7(3) 16_556 24 ?
C9 C15 C9 92.5(5) 16_556 9 ?
C15 C15 C9 5.2(2) 24 9 ?
C9 C15 C14 150(3) 16_556 . ?
C15 C15 C14 101.3 24 . ?
C9 C15 C14 106.1(3) 9 . ?
C9 C15 C6 47(2) 16_556 . ?
C15 C15 C6 66.7 24 . ?
C9 C15 C6 62.5 9 . ?
C14 C15 C6 122.3 . . ?
C9 C15 C10 80(3) 16_556 . ?
C15 C15 C10 101.9 24 . ?
C9 C15 C10 101.0(3) 9 . ?
C14 C15 C10 118.9 . . ?
C6 C15 C10 118.8 . . ?
C9 C15 C8 41.1(19) 16_556 16_556 ?
C15 C15 C8 69.0 24 16_556 ?
C9 C15 C8 64.5 9 16_556 ?
C14 C15 C8 127.6(4) . 16_556 ?
C6 C15 C8 5.7(3) . 16_556 ?
C10 C15 C8 113.5(4) . 16_556 ?
C9 C15 C6 52.6(18) 16_556 24 ?
C15 C15 C6 57.4 24 24 ?
C9 C15 C6 53.2 9 24 ?
C14 C15 C6 121.7 . 24 ?
C6 C15 C6 9.3 . 24 ?
C10 C15 C6 118.5 . 24 ?
C8 C15 C6 12.61(15) 16_556 24 ?
C9 C15 C8 49.1(14) 16_556 9 ?
C15 C15 C8 57.7 24 9 ?
C9 C15 C8 53.2 9 9 ?
C14 C15 C8 126.4(3) . 9 ?
C6 C15 C8 10.26(15) . 9 ?
C10 C15 C8 113.8(3) . 9 ?
C8 C15 C8 11.3 16_556 9 ?
C6 C15 C8 4.7(3) 24 9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 2.6(6) . . . . ?
Cu1 O1 C1 C2 -176.7(2) . . . . ?
Cu1 O2 C1 O1 -1.7(5) 13_655 . . . ?
Cu1 O2 C1 C2 177.6(2) 13_655 . . . ?
O1 C1 C2 C4 -8.8(5) . . . . ?
O2 C1 C2 C4 171.8(3) . . . . ?
O1 C1 C2 C3 169.8(4) . . . . ?
O2 C1 C2 C3 -9.6(5) . . . . ?
C4 C2 C3 C2 1.8(7) . . . 24 ?
C1 C2 C3 C2 -176.8(3) . . . 24 ?
C3 C2 C4 C5 -0.6(6) . . . . ?
C1 C2 C4 C5 178.0(3) . . . . ?
C2 C4 C5 C4 -0.6(7) . . . 24 ?
C2 C4 C5 C6 175.2(3) . . . . ?
C2 C4 C5 C6 174.7(2) . . . 24 ?
C2 C4 C5 C8 -179.8(3) . . . 16_556 ?
C2 C4 C5 C8 -179.6(3) . . . 9 ?
C4 C5 C6 C8 79.5(7) . . . 16_556 ?
C4 C5 C6 C8 -104.9(10) 24 . . 16_556 ?
C6 C5 C6 C8 -102.6(8) 24 . . 16_556 ?
C8 C5 C6 C8 -80.2(16) 9 . . 16_556 ?
C4 C5 C6 C6 -177.9(2) . . . 24 ?
C4 C5 C6 C6 -2.4(3) 24 . . 24 ?
C8 C5 C6 C6 102.6(8) 16_556 . . 24 ?
C8 C5 C6 C6 22.4(8) 9 . . 24 ?
C4 C5 C6 C8 159.7(9) . . . 9 ?
C4 C5 C6 C8 -24.8(7) 24 . . 9 ?
C6 C5 C6 C8 -22.4(8) 24 . . 9 ?
C8 C5 C6 C8 80.2(16) 16_556 . . 9 ?
C4 C5 C6 C9 -59.3(2) . . . 16_556 ?
C4 C5 C6 C9 116.3(3) 24 . . 16_556 ?
C6 C5 C6 C9 118.62(10) 24 . . 16_556 ?
C8 C5 C6 C9 -138.8(7) 16_556 . . 16_556 ?
C8 C5 C6 C9 141.0(9) 9 . . 16_556 ?
C4 C5 C6 C15 -63.1(2) . . . . ?
C4 C5 C6 C15 112.5(3) 24 . . . ?
C6 C5 C6 C15 114.8 24 . . . ?
C8 C5 C6 C15 -142.6(8) 16_556 . . . ?
C8 C5 C6 C15 137.2(8) 9 . . . ?
C4 C5 C6 C7 95.4(2) . . . 9 ?
C4 C5 C6 C7 -89.1(3) 24 . . 9 ?
C6 C5 C6 C7 -86.7 24 . . 9 ?
C8 C5 C6 C7 15.8(8) 16_556 . . 9 ?
C8 C5 C6 C7 -64.3(8) 9 . . 9 ?
C4 C5 C6 C7 106.0(2) . . . . ?
C4 C5 C6 C7 -78.4(3) 24 . . . ?
C6 C5 C6 C7 -76.1 24 . . . ?
C8 C5 C6 C7 26.5(8) 16_556 . . . ?
C8 C5 C6 C7 -53.7(8) 9 . . . ?
C4 C5 C6 C9 -132.3(4) . . . 9 ?
C4 C5 C6 C9 43.2(2) 24 . . 9 ?
C6 C5 C6 C9 45.60(18) 24 . . 9 ?
C8 C5 C6 C9 148.1(10) 16_556 . . 9 ?
C8 C5 C6 C9 68.0(6) 9 . . 9 ?
C4 C5 C6 C15 -128.1(2) . . . 24 ?
C4 C5 C6 C15 47.5(3) 24 . . 24 ?
C6 C5 C6 C15 49.9 24 . . 24 ?
C8 C5 C6 C15 152.4(8) 16_556 . . 24 ?
C8 C5 C6 C15 72.2(8) 9 . . 24 ?
C8 C6 C7 C7 5(3) 16_556 . . 9 ?
C6 C6 C7 C7 180.0(10) 24 . . 9 ?
C8 C6 C7 C7 178.8(19) 9 . . 9 ?
C9 C6 C7 C7 66.2(10) 16_556 . . 9 ?
C15 C6 C7 C7 68.9(10) . . . 9 ?
C9 C6 C7 C7 129.9(12) 9 . . 9 ?
C5 C6 C7 C7 -100.8(10) . . . 9 ?
C15 C6 C7 C7 128.5(10) 24 . . 9 ?
C8 C6 C7 C8 -80(4) 16_556 . . 24 ?
C6 C6 C7 C8 94.3 24 . . 24 ?
C8 C6 C7 C8 93.2(9) 9 . . 24 ?
C9 C6 C7 C8 -19.5 16_556 . . 24 ?
C15 C6 C7 C8 -16.8 . . . 24 ?
C7 C6 C7 C8 -85.7(10) 9 . . 24 ?
C9 C6 C7 C8 44.25(16) 9 . . 24 ?
C5 C6 C7 C8 173.5 . . . 24 ?
C15 C6 C7 C8 42.9 24 . . 24 ?
C8 C6 C7 C8 -174(5) 16_556 . . 9 ?
C6 C6 C7 C8 1.2(9) 24 . . 9 ?
C9 C6 C7 C8 -112.7(9) 16_556 . . 9 ?
C15 C6 C7 C8 -110.0(9) . . . 9 ?
C7 C6 C7 C8 -178.8(19) 9 . . 9 ?
C9 C6 C7 C8 -48.9(8) 9 . . 9 ?
C5 C6 C7 C8 80.3(9) . . . 9 ?
C15 C6 C7 C8 -50.3(9) 24 . . 9 ?
C8 C6 C7 C8 -63(4) 16_556 . . . ?
C6 C6 C7 C8 111.4 24 . . . ?
C8 C6 C7 C8 110.2(9) 9 . . . ?
C9 C6 C7 C8 -2.5 16_556 . . . ?
C15 C6 C7 C8 0.2 . . . . ?
C7 C6 C7 C8 -68.6(10) 9 . . . ?
C9 C6 C7 C8 61.27(16) 9 . . . ?
C5 C6 C7 C8 -169.5 . . . . ?
C15 C6 C7 C8 59.9 24 . . . ?
C6 C6 C7 C8 175(4) 24 . . 16_556 ?
C8 C6 C7 C8 174(5) 9 . . 16_556 ?
C9 C6 C7 C8 61(4) 16_556 . . 16_556 ?
C15 C6 C7 C8 64(4) . . . 16_556 ?
C7 C6 C7 C8 -5(3) 9 . . 16_556 ?
C9 C6 C7 C8 125(4) 9 . . 16_556 ?
C5 C6 C7 C8 -106(4) . . . 16_556 ?
C15 C6 C7 C8 123(4) 24 . . 16_556 ?
C8 C6 C7 C6 -78(4) 16_556 . . 9 ?
C6 C6 C7 C6 96.3 24 . . 9 ?
C8 C6 C7 C6 95.2(9) 9 . . 9 ?
C9 C6 C7 C6 -17.50(7) 16_556 . . 9 ?
C15 C6 C7 C6 -14.8 . . . 9 ?
C7 C6 C7 C6 -83.7(11) 9 . . 9 ?
C9 C6 C7 C6 46.22(11) 9 . . 9 ?
C5 C6 C7 C6 175.5 . . . 9 ?
C15 C6 C7 C6 44.8 24 . . 9 ?
C8 C6 C7 C6 -175(4) 16_556 . . 24 ?
C8 C6 C7 C6 -1.2(9) 9 . . 24 ?
C9 C6 C7 C6 -113.8 16_556 . . 24 ?
C15 C6 C7 C6 -111.1 . . . 24 ?
C7 C6 C7 C6 180.0(10) 9 . . 24 ?
C9 C6 C7 C6 -50.08(15) 9 . . 24 ?
C5 C6 C7 C6 79.2 . . . 24 ?
C15 C6 C7 C6 -51.5 24 . . 24 ?
C8 C6 C7 C6 -66(4) 16_556 . . 16_556 ?
C6 C6 C7 C6 108.6 24 . . 16_556 ?
C8 C6 C7 C6 107.4(9) 9 . . 16_556 ?
C9 C6 C7 C6 -5.2 16_556 . . 16_556 ?
C15 C6 C7 C6 -2.6 . . . 16_556 ?
C7 C6 C7 C6 -71.4(10) 9 . . 16_556 ?
C9 C6 C7 C6 58.48(16) 9 . . 16_556 ?
C5 C6 C7 C6 -172.3 . . . 16_556 ?
C15 C6 C7 C6 57.1 24 . . 16_556 ?
C7 C7 C8 C6 175(5) 9 . . 16_556 ?
C8 C7 C8 C6 -5(4) 24 . . 16_556 ?
C8 C7 C8 C6 -101(4) 9 . . 16_556 ?
C8 C7 C8 C6 -118(4) 16_556 . . 16_556 ?
C6 C7 C8 C6 -4(3) 9 . . 16_556 ?
C6 C7 C8 C6 -103(4) 24 . . 16_556 ?
C6 C7 C8 C6 -115(4) . . . 16_556 ?
C7 C7 C8 C6 178.9(18) 9 . . 9 ?
C8 C7 C8 C6 -1.1(8) 24 . . 9 ?
C8 C7 C8 C6 -97.1(7) 9 . . 9 ?
C8 C7 C8 C6 -113.7(8) 16_556 . . 9 ?
C6 C7 C8 C6 -99.1(8) 24 . . 9 ?
C6 C7 C8 C6 4(3) 16_556 . . 9 ?
C6 C7 C8 C6 -111.0(8) . . . 9 ?
C7 C7 C8 C8 -180.0(11) 9 . . 24 ?
C8 C7 C8 C8 -96.03(7) 9 . . 24 ?
C8 C7 C8 C8 -112.6 16_556 . . 24 ?
C6 C7 C8 C8 1.1(8) 9 . . 24 ?
C6 C7 C8 C8 -98.0 24 . . 24 ?
C6 C7 C8 C8 5(4) 16_556 . . 24 ?
C6 C7 C8 C8 -109.9 . . . 24 ?
C8 C7 C8 C7 180.0(11) 24 . . 9 ?
C8 C7 C8 C7 84.0(11) 9 . . 9 ?
C8 C7 C8 C7 67.4(11) 16_556 . . 9 ?
C6 C7 C8 C7 -178.9(18) 9 . . 9 ?
C6 C7 C8 C7 82.0(11) 24 . . 9 ?
C6 C7 C8 C7 -175(5) 16_556 . . 9 ?
C6 C7 C8 C7 70.1(11) . . . 9 ?
C7 C7 C8 C9 -70.3(11) 9 . . . ?
C8 C7 C8 C9 109.7 24 . . . ?
C8 C7 C8 C9 13.66(7) 9 . . . ?
C8 C7 C8 C9 -2.9 16_556 . . . ?
C6 C7 C8 C9 110.8(8) 9 . . . ?
C6 C7 C8 C9 11.7 24 . . . ?
C6 C7 C8 C9 115(4) 16_556 . . . ?
C6 C7 C8 C9 -0.3 . . . . ?
C7 C7 C8 C15 -73.2(11) 9 . . 16_556 ?
C8 C7 C8 C15 106.8 24 . . 16_556 ?
C8 C7 C8 C15 10.8 9 . . 16_556 ?
C8 C7 C8 C15 -5.8 16_556 . . 16_556 ?
C6 C7 C8 C15 107.9(7) 9 . . 16_556 ?
C6 C7 C8 C15 8.8 24 . . 16_556 ?
C6 C7 C8 C15 112(4) 16_556 . . 16_556 ?
C6 C7 C8 C15 -3.1 . . . 16_556 ?
C7 C7 C8 C9 -132.5(11) 9 . . 24 ?
C8 C7 C8 C9 47.4 24 . . 24 ?
C8 C7 C8 C9 -48.58(7) 9 . . 24 ?
C8 C7 C8 C9 -65.2 16_556 . . 24 ?
C6 C7 C8 C9 48.5(8) 9 . . 24 ?
C6 C7 C8 C9 -50.5 24 . . 24 ?
C6 C7 C8 C9 53(4) 16_556 . . 24 ?
C6 C7 C8 C9 -62.5 . . . 24 ?
C7 C7 C8 C5 104.7(10) 9 . . 16_556 ?
C8 C7 C8 C5 -75.4 24 . . 16_556 ?
C8 C7 C8 C5 -171.38(10) 9 . . 16_556 ?
C8 C7 C8 C5 172.0 16_556 . . 16_556 ?
C6 C7 C8 C5 -74.3(8) 9 . . 16_556 ?
C6 C7 C8 C5 -173.3 24 . . 16_556 ?
C6 C7 C8 C5 -70(4) 16_556 . . 16_556 ?
C6 C7 C8 C5 174.7 . . . 16_556 ?
C7 C7 C8 C15 -131.3(12) 9 . . 9 ?
C8 C7 C8 C15 48.71(16) 24 . . 9 ?
C8 C7 C8 C15 -47.31(9) 9 . . 9 ?
C8 C7 C8 C15 -63.92(16) 16_556 . . 9 ?
C6 C7 C8 C15 49.8(6) 9 . . 9 ?
C6 C7 C8 C15 -49.27(16) 24 . . 9 ?
C6 C7 C8 C15 54(3) 16_556 . . 9 ?
C6 C7 C8 C15 -61.23(16) . . . 9 ?
C6 C8 C9 C15 16(2) 16_556 . . 16_556 ?
C6 C8 C9 C15 -27(2) 9 . . 16_556 ?
C8 C8 C9 C15 -50(4) 24 . . 16_556 ?
C7 C8 C9 C15 -151(4) 9 . . 16_556 ?
C7 C8 C9 C15 -139(4) . . . 16_556 ?
C9 C8 C9 C15 -50(4) 24 . . 16_556 ?
C5 C8 C9 C15 46(4) 16_556 . . 16_556 ?
C15 C8 C9 C15 -47(3) 9 . . 16_556 ?
C6 C8 C9 C6 -42.6 9 . . 16_556 ?
C8 C8 C9 C6 -65.6(15) 24 . . 16_556 ?
C7 C8 C9 C6 -166.3(16) 9 . . 16_556 ?
C7 C8 C9 C6 -154.9(15) . . . 16_556 ?
C15 C8 C9 C6 -16(2) 16_556 . . 16_556 ?
C9 C8 C9 C6 -65.6(15) 24 . . 16_556 ?
C5 C8 C9 C6 30.1(16) 16_556 . . 16_556 ?
C15 C8 C9 C6 -62.6(11) 9 . . 16_556 ?
C6 C8 C9 C10 155.1(15) 16_556 . . . ?
C6 C8 C9 C10 112.5(15) 9 . . . ?
C8 C8 C9 C10 89.5 24 . . . ?
C7 C8 C9 C10 -11.21(8) 9 . . . ?
C7 C8 C9 C10 0.1 . . . . ?
C15 C8 C9 C10 139(4) 16_556 . . . ?
C9 C8 C9 C10 89.5 24 . . . ?
C5 C8 C9 C10 -174.9 16_556 . . . ?
C15 C8 C9 C10 92.5(4) 9 . . . ?
C6 C8 C9 C15 62.6(11) 16_556 . . 9 ?
C6 C8 C9 C15 20.0(11) 9 . . 9 ?
C8 C8 C9 C15 -3.0(4) 24 . . 9 ?
C7 C8 C9 C15 -103.7(5) 9 . . 9 ?
C7 C8 C9 C15 -92.4(4) . . . 9 ?
C15 C8 C9 C15 47(3) 16_556 . . 9 ?
C9 C8 C9 C15 -3.0(4) 24 . . 9 ?
C5 C8 C9 C15 92.6(4) 16_556 . . 9 ?
C6 C8 C9 C9 65.6(15) 16_556 . . 24 ?
C6 C8 C9 C9 23.0(15) 9 . . 24 ?
C8 C8 C9 C9 0.0 24 . . 24 ?
C7 C8 C9 C9 -100.69(8) 9 . . 24 ?
C7 C8 C9 C9 -89.3 . . . 24 ?
C15 C8 C9 C9 50(4) 16_556 . . 24 ?
C5 C8 C9 C9 95.6 16_556 . . 24 ?
C15 C8 C9 C9 3.0(4) 9 . . 24 ?
C6 C8 C9 C6 42.6 16_556 . . 9 ?
C8 C8 C9 C6 -23.0(15) 24 . . 9 ?
C7 C8 C9 C6 -123.7(16) 9 . . 9 ?
C7 C8 C9 C6 -112.3(15) . . . 9 ?
C15 C8 C9 C6 27(2) 16_556 . . 9 ?
C9 C8 C9 C6 -23.0(15) 24 . . 9 ?
C5 C8 C9 C6 72.7(15) 16_556 . . 9 ?
C15 C8 C9 C6 -20.0(11) 9 . . 9 ?
C6 C8 C9 C14 -19.6(15) 16_556 . . 16_556 ?
C6 C8 C9 C14 -62.1(14) 9 . . 16_556 ?
C8 C8 C9 C14 -85.1 24 . . 16_556 ?
C7 C8 C9 C14 174.18(11) 9 . . 16_556 ?
C7 C8 C9 C14 -174.5 . . . 16_556 ?
C15 C8 C9 C14 -35(4) 16_556 . . 16_556 ?
C9 C8 C9 C14 -85.1 24 . . 16_556 ?
C5 C8 C9 C14 10.51(7) 16_556 . . 16_556 ?
C15 C8 C9 C14 -82.1(4) 9 . . 16_556 ?
C6 C8 C9 C8 65.6(15) 16_556 . . 24 ?
C6 C8 C9 C8 23.0(15) 9 . . 24 ?
C7 C8 C9 C8 -100.68(8) 9 . . 24 ?
C7 C8 C9 C8 -89.3 . . . 24 ?
C15 C8 C9 C8 50(4) 16_556 . . 24 ?
C9 C8 C9 C8 0.0 24 . . 24 ?
C5 C8 C9 C8 95.7 16_556 . . 24 ?
C15 C8 C9 C8 3.0(4) 9 . . 24 ?
C15 C9 C10 C9 155.2(10) 16_556 . . 16_556 ?
C6 C9 C10 C9 5.7 16_556 . . 16_556 ?
C8 C9 C10 C9 2.5 . . . 16_556 ?
C15 C9 C10 C9 77.3(2) 9 . . 16_556 ?
C9 C9 C10 C9 72.0 24 . . 16_556 ?
C6 C9 C10 C9 17.40(7) 9 . . 16_556 ?
C14 C9 C10 C9 177.8 16_556 . . 16_556 ?
C8 C9 C10 C9 16.1 24 . . 16_556 ?
C15 C9 C10 C11 -27.4(10) 16_556 . . . ?
C6 C9 C10 C11 -176.8 16_556 . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C15 C9 C10 C11 -105.2(2) 9 . . . ?
C9 C9 C10 C11 -110.5 24 . . . ?
C6 C9 C10 C11 -165.11(7) 9 . . . ?
C14 C9 C10 C11 -4.7 16_556 . . . ?
C8 C9 C10 C11 -166.4 24 . . . ?
C6 C9 C10 C15 -149.4(9) 16_556 . . 16_556 ?
C8 C9 C10 C15 -152.7(10) . . . 16_556 ?
C15 C9 C10 C15 -77.8(8) 9 . . 16_556 ?
C9 C9 C10 C15 -83.2(10) 24 . . 16_556 ?
C6 C9 C10 C15 -137.8(9) 9 . . 16_556 ?
C14 C9 C10 C15 22.6(10) 16_556 . . 16_556 ?
C8 C9 C10 C15 -139.1(10) 24 . . 16_556 ?
C15 C9 C10 C15 152.7(10) 16_556 . . . ?
C6 C9 C10 C15 3.2 16_556 . . . ?
C8 C9 C10 C15 0.0 . . . . ?
C15 C9 C10 C15 74.8(2) 9 . . . ?
C9 C9 C10 C15 69.5 24 . . . ?
C6 C9 C10 C15 14.90(7) 9 . . . ?
C14 C9 C10 C15 175.3 16_556 . . . ?
C8 C9 C10 C15 13.6 24 . . . ?
C15 C9 C10 C10 83.2(8) 16_556 . . 9 ?
C6 C9 C10 C10 -66.24(12) 16_556 . . 9 ?
C8 C9 C10 C10 -69.49(14) . . . 9 ?
C15 C9 C10 C10 5.35(6) 9 . . 9 ?
C9 C9 C10 C10 0.00(14) 24 . . 9 ?
C6 C9 C10 C10 -54.58(7) 9 . . 9 ?
C14 C9 C10 C10 105.80(13) 16_556 . . 9 ?
C8 C9 C10 C10 -55.88(14) 24 . . 9 ?
C9 C10 C11 C12 0.1 . . . 16_556 ?
C9 C10 C11 C12 177.4 16_556 . . 16_556 ?
C15 C10 C11 C12 -2.6 16_556 . . 16_556 ?
C15 C10 C11 C12 -179.9 . . . 16_556 ?
C10 C10 C11 C12 -91.2(3) 9 . . 16_556 ?
C9 C10 C11 C12 -177.4 . . . . ?
C9 C10 C11 C12 -0.1 16_556 . . . ?
C15 C10 C11 C12 179.9 16_556 . . . ?
C15 C10 C11 C12 2.6 . . . . ?
C10 C10 C11 C12 91.2(3) 9 . . . ?
C12 C11 C12 C11 -5.6 16_556 . . 7 ?
C10 C11 C12 C11 172.1 . . . 7 ?
C12 C11 C12 C13 177.3 16_556 . . . ?
C10 C11 C12 C13 -5.0 . . . . ?
C11 C11 C12 C13 -177.1 7 . . . ?
C11 C12 C13 C14 4.9 . . . . ?
C13 C12 C13 C14 -172.2 22 . . . ?
C11 C12 C13 C13 177.2 . . . 22 ?
C12 C13 C14 C15 -2.5 . . . . ?
C12 C13 C14 C9 0.0 . . . 16_556 ?
C12 C13 C14 C14 -93.0 . . . 24 ?
C13 C14 C15 C9 122(4) . . . 16_556 ?
C14 C14 C15 C9 -128(4) 24 . . 16_556 ?
C13 C14 C15 C15 -110.5 . . . 24 ?
C9 C14 C15 C15 128(4) 16_556 . . 24 ?
C14 C14 C15 C15 0.0 24 . . 24 ?
C13 C14 C15 C9 -112.8(2) . . . 9 ?
C9 C14 C15 C9 125(4) 16_556 . . 9 ?
C14 C14 C15 C9 -2.2(2) 24 . . 9 ?
C13 C14 C15 C6 180.0 . . . . ?
C9 C14 C15 C6 58(4) 16_556 . . . ?
C14 C14 C15 C6 -69.5 24 . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C9 C14 C15 C10 -122(4) 16_556 . . . ?
C14 C14 C15 C10 110.5 24 . . . ?
C13 C14 C15 C8 177.3 . . . 16_556 ?
C9 C14 C15 C8 55(4) 16_556 . . 16_556 ?
C14 C14 C15 C8 -72.1 24 . . 16_556 ?
C13 C14 C15 C6 -169.1 . . . 24 ?
C9 C14 C15 C6 69(4) 16_556 . . 24 ?
C14 C14 C15 C6 -58.6 24 . . 24 ?
C13 C14 C15 C8 -168.56(5) . . . 9 ?
C9 C14 C15 C8 70(4) 16_556 . . 9 ?
C14 C14 C15 C8 -58.02(5) 24 . . 9 ?
C8 C6 C15 C9 -14(2) 16_556 . . 16_556 ?
C6 C6 C15 C9 -128(4) 24 . . 16_556 ?
C8 C6 C15 C9 -100(5) 9 . . 16_556 ?
C7 C6 C15 C9 -27(4) 9 . . 16_556 ?
C7 C6 C15 C9 -36(4) . . . 16_556 ?
C9 C6 C15 C9 -124(4) 9 . . 16_556 ?
C5 C6 C15 C9 132(4) . . . 16_556 ?
C15 C6 C15 C9 -128(4) 24 . . 16_556 ?
C8 C6 C15 C15 113.1(15) 16_556 . . 24 ?
C6 C6 C15 C15 0.0 24 . . 24 ?
C8 C6 C15 C15 27.6(17) 9 . . 24 ?
C9 C6 C15 C15 128(4) 16_556 . . 24 ?
C7 C6 C15 C15 100.92(8) 9 . . 24 ?
C7 C6 C15 C15 91.0 . . . 24 ?
C9 C6 C15 C15 3.4(4) 9 . . 24 ?
C5 C6 C15 C15 -100.2 . . . 24 ?
C8 C6 C15 C9 109.7(19) 16_556 . . 9 ?
C6 C6 C15 C9 -3.4(4) 24 . . 9 ?
C8 C6 C15 C9 24.1(12) 9 . . 9 ?
C9 C6 C15 C9 124(4) 16_556 . . 9 ?
C7 C6 C15 C9 97.5(5) 9 . . 9 ?
C7 C6 C15 C9 87.6(4) . . . 9 ?
C5 C6 C15 C9 -103.6(4) . . . 9 ?
C15 C6 C15 C9 -3.4(4) 24 . . 9 ?
C8 C6 C15 C14 -158.1(15) 16_556 . . . ?
C6 C6 C15 C14 88.9 24 . . . ?
C8 C6 C15 C14 116.4(17) 9 . . . ?
C9 C6 C15 C14 -144(4) 16_556 . . . ?
C7 C6 C15 C14 -170.23(8) 9 . . . ?
C7 C6 C15 C14 179.9 . . . . ?
C9 C6 C15 C14 92.3(4) 9 . . . ?
C5 C6 C15 C14 -11.3 . . . . ?
C15 C6 C15 C14 88.8 24 . . . ?
C8 C6 C15 C10 22.0(15) 16_556 . . . ?
C6 C6 C15 C10 -91.1 24 . . . ?
C8 C6 C15 C10 -63.6(17) 9 . . . ?
C9 C6 C15 C10 36(4) 16_556 . . . ?
C7 C6 C15 C10 9.78(8) 9 . . . ?
C7 C6 C15 C10 -0.1 . . . . ?
C9 C6 C15 C10 -87.7(4) 9 . . . ?
C5 C6 C15 C10 168.7 . . . . ?
C15 C6 C15 C10 -91.1 24 . . . ?
C6 C6 C15 C8 -113.1(15) 24 . . 16_556 ?
C8 C6 C15 C8 -86(3) 9 . . 16_556 ?
C9 C6 C15 C8 14(2) 16_556 . . 16_556 ?
C7 C6 C15 C8 -12.2(14) 9 . . 16_556 ?
C7 C6 C15 C8 -22.1(15) . . . 16_556 ?
C9 C6 C15 C8 -109.7(19) 9 . . 16_556 ?
C5 C6 C15 C8 146.7(15) . . . 16_556 ?
C15 C6 C15 C8 -113.1(15) 24 . . 16_556 ?
C8 C6 C15 C6 113.1(15) 16_556 . . 24 ?
C8 C6 C15 C6 27.6(16) 9 . . 24 ?
C9 C6 C15 C6 128(4) 16_556 . . 24 ?
C7 C6 C15 C6 100.91(8) 9 . . 24 ?
C7 C6 C15 C6 91.0 . . . 24 ?
C9 C6 C15 C6 3.4(4) 9 . . 24 ?
C5 C6 C15 C6 -100.2 . . . 24 ?
C15 C6 C15 C6 0.0 24 . . 24 ?
C8 C6 C15 C8 86(3) 16_556 . . 9 ?
C6 C6 C15 C8 -27.6(16) 24 . . 9 ?
C9 C6 C15 C8 100(5) 16_556 . . 9 ?
C7 C6 C15 C8 73.4(17) 9 . . 9 ?
C7 C6 C15 C8 63.5(17) . . . 9 ?
C9 C6 C15 C8 -24.1(12) 9 . . 9 ?
C5 C6 C15 C8 -127.8(17) . . . 9 ?
C15 C6 C15 C8 -27.6(17) 24 . . 9 ?
C9 C10 C15 C9 26.0(10) . . . 16_556 ?
C11 C10 C15 C9 -154.0(10) . . . 16_556 ?
C15 C10 C15 C9 28.8(10) 16_556 . . 16_556 ?
C10 C10 C15 C9 95.8(11) 9 . . 16_556 ?
C9 C10 C15 C15 -69.8 . . . 24 ?
C9 C10 C15 C15 -95.8(10) 16_556 . . 24 ?
C11 C10 C15 C15 110.2 . . . 24 ?
C15 C10 C15 C15 -66.9 16_556 . . 24 ?
C10 C10 C15 C15 0.00(12) 9 . . 24 ?
C9 C10 C15 C9 -64.52(16) . . . 9 ?
C9 C10 C15 C9 -90.5(11) 16_556 . . 9 ?
C11 C10 C15 C9 115.50(16) . . . 9 ?
C15 C10 C15 C9 -61.66(16) 16_556 . . 9 ?
C10 C10 C15 C9 5.3 9 . . 9 ?
C9 C10 C15 C14 180.0 . . . . ?
C9 C10 C15 C14 154.0(10) 16_556 . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C15 C10 C15 C14 -177.1 16_556 . . . ?
C10 C10 C15 C14 -110.20(12) 9 . . . ?
C9 C10 C15 C6 0.0 . . . . ?
C9 C10 C15 C6 -26.0(10) 16_556 . . . ?
C11 C10 C15 C6 -180.0 . . . . ?
C15 C10 C15 C6 2.9 16_556 . . . ?
C10 C10 C15 C6 69.79(12) 9 . . . ?
C9 C10 C15 C8 2.3 . . . 16_556 ?
C9 C10 C15 C8 -23.7(10) 16_556 . . 16_556 ?
C11 C10 C15 C8 -177.7 . . . 16_556 ?
C15 C10 C15 C8 5.2 16_556 . . 16_556 ?
C10 C10 C15 C8 72.11(14) 9 . . 16_556 ?
C9 C10 C15 C6 -10.6 . . . 24 ?
C9 C10 C15 C6 -36.5(10) 16_556 . . 24 ?
C11 C10 C15 C6 169.5 . . . 24 ?
C15 C10 C15 C6 -7.7 16_556 . . 24 ?
C10 C10 C15 C6 59.24(12) 9 . . 24 ?
C9 C10 C15 C8 -10.0 . . . 9 ?
C9 C10 C15 C8 -36.0(10) 16_556 . . 9 ?
C11 C10 C15 C8 170.0 . . . 9 ?
C15 C10 C15 C8 -7.2 16_556 . . 9 ?
C10 C10 C15 C8 59.75(10) 9 . . 9 ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 -0.025 0.004 4101 1028 ' '
_platon_squeeze_details          
; the residual electron density of 1028 electrons per unit cell was tentatively assigned to 4 DMF and 1 H2O, which were mainly established according to the elemental analysis
;

_vrf_CHEMW03_ZJNU-71             
;
PROBLEM:  The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    6
           From the CIF: _chemical_formula_weight           925.87
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   26.00  312.29
           H         1.01   15.00   15.12
           Cu       63.55    2.00  127.09
           N        14.01    0.00    0.00
           O        16.00   10.00  159.99
           Calculated formula weight              614.49

RESPONSE: The empirical formula contains the lattice molecules.
;


_vrf_PLAT230_ZJNU-71             
;
PROBLEM: Hirshfeld Test Diff for    O2     --  C1      ..       13.5 s.u. 
RESPONSE: Quality of the data is not enough to get good anisotropic
displacement parameters.
;

_vrf_PLAT242_ZJNU-71             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: Crystal had very week diffraction, therefore not many high angle
reflections have been detected. Quality of the data is not enough to get
high anisotropic displacement parameters.
;

# end Validation Reply Form
