# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ZA14
_database_code_depnum_ccdc_archive 'CCDC 1574863'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H17 Cu N3 O7'
_chemical_formula_sum            'C21 H17 Cu N3 O7'
_chemical_formula_weight         486.92
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2748(7)
_cell_length_b                   9.3970(8)
_cell_length_c                   12.7651(11)
_cell_angle_alpha                89.293(3)
_cell_angle_beta                 70.077(3)
_cell_angle_gamma                72.761(3)
_cell_volume                     994.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.49
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             498
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.977

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0286
_diffrn_reflns_av_uneti/neti     0.0206
_diffrn_reflns_number            23356
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4558
_reflns_number_gt                4060
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.6124P] 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         4558
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.056

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.62884(2) 0.64809(2) 0.52419(2) 0.01762(7) Uani 1 1 d . . . . .
N1 N 0.42922(17) 0.63230(15) 0.64229(11) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.2831(2) 0.7352(2) 0.67394(15) 0.0267(4) Uani 1 1 d . . . . .
H2 H 0.267493 0.819957 0.632958 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1543(2) 0.7224(2) 0.76405(16) 0.0323(4) Uani 1 1 d . . . . .
H3 H 0.051159 0.795812 0.783876 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1790(2) 0.6002(2) 0.82463(16) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.093055 0.589719 0.887796 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3295(2) 0.4933(2) 0.79297(15) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.348053 0.409141 0.834144 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4529(2) 0.51104(18) 0.70010(14) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.6167(2) 0.40310(18) 0.65562(13) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.6631(2) 0.2649(2) 0.69577(15) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.588988 0.236333 0.757674 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8187(2) 0.1695(2) 0.64426(16) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.851834 0.074012 0.669670 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9253(2) 0.21453(19) 0.55553(16) 0.0278(4) Uani 1 1 d . . . . .
H10 H 1.032612 0.150782 0.519365 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8727(2) 0.35464(19) 0.52030(14) 0.0234(3) Uani 1 1 d . . . . .
H11 H 0.946134 0.386448 0.460070 0.028 Uiso 1 1 calc R U . . .
O21 O 0.81755(13) 0.62562(12) 0.39110(9) 0.0194(2) Uani 1 1 d . . . . .
C22 C 0.82578(19) 0.71087(16) 0.31182(12) 0.0168(3) Uani 1 1 d . . . . .
N12 N 0.72178(17) 0.44631(15) 0.56851(11) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.98067(19) 0.68185(17) 0.21925(13) 0.0183(3) Uani 1 1 d . . . . .
C24 C 1.1101(2) 0.55219(19) 0.20588(14) 0.0239(3) Uani 1 1 d . . . . .
H24 H 1.096161 0.475854 0.254272 0.029 Uiso 1 1 calc R U . . .
C25 C 1.2583(2) 0.5339(2) 0.12293(16) 0.0308(4) Uani 1 1 d . . . . .
H25 H 1.345430 0.444946 0.113636 0.037 Uiso 1 1 calc R U . . .
C26 C 1.2788(2) 0.6469(2) 0.05313(16) 0.0343(4) Uani 1 1 d . . . . .
H26 H 1.381297 0.635356 -0.002710 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1524(2) 0.7758(2) 0.06374(15) 0.0294(4) Uani 1 1 d . . . . .
H27 H 1.167735 0.852081 0.015589 0.035 Uiso 1 1 calc R U . . .
C28 C 1.0032(2) 0.79228(18) 0.14532(13) 0.0208(3) Uani 1 1 d . . . . .
O29 O 0.88211(14) 0.92197(13) 0.15338(10) 0.0239(2) Uani 1 1 d . . . . .
C30 C 0.72206(19) 0.91033(17) 0.20128(13) 0.0200(3) Uani 1 1 d . . . . .
H30 H 0.642085 1.013007 0.217671 0.024 Uiso 1 1 calc R U . . .
C31 C 0.69863(19) 0.83471(17) 0.30738(13) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.54863(19) 0.88393(17) 0.39181(13) 0.0199(3) Uani 1 1 d . . . . .
H32 H 0.472519 0.969858 0.380228 0.024 Uiso 1 1 calc R U . . .
O33 O 0.50194(14) 0.82657(13) 0.48300(9) 0.0232(2) Uani 1 1 d . . . . .
O34 O 0.69233(15) 0.82546(13) 0.12553(9) 0.0231(2) Uani 1 1 d . . . . .
C35 C 0.6955(3) 0.8918(2) 0.02320(16) 0.0341(4) Uani 1 1 d . . . . .
H35A H 0.624662 0.995719 0.040491 0.051 Uiso 1 1 calc R U . . .
H35B H 0.657863 0.835252 -0.020271 0.051 Uiso 1 1 calc R U . . .
H35C H 0.805967 0.889610 -0.020486 0.051 Uiso 1 1 calc R U . . .
N41 N 0.69178(18) 0.80002(15) 0.72014(12) 0.0229(3) Uani 1 1 d . . . . .
O42 O 0.73207(16) 0.77405(15) 0.61545(11) 0.0312(3) Uani 1 1 d . . . . .
O43 O 0.7732(2) 0.8559(2) 0.75550(13) 0.0556(5) Uani 1 1 d . . . . .
O44 O 0.57288(16) 0.76898(17) 0.78465(11) 0.0362(3) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O33 1.9247(12) . ?
Cu1 O21 1.9385(11) . ?
Cu1 N1 1.9944(14) . ?
Cu1 N12 1.9989(14) . ?
Cu1 O42 2.2673(13) . ?
N1 C2 1.339(2) . ?
N1 C6 1.354(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.474(2) . ?
C7 N12 1.355(2) . ?
C7 C8 1.392(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 N12 1.338(2) . ?
C11 H11 0.9500 . ?
O21 C22 1.2788(18) . ?
C22 C31 1.407(2) . ?
C22 C23 1.467(2) . ?
C23 C24 1.398(2) . ?
C23 C28 1.408(2) . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 O29 1.368(2) . ?
O29 C30 1.437(2) . ?
C30 O34 1.4065(19) . ?
C30 C31 1.501(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.386(2) . ?
C32 O33 1.270(2) . ?
C32 H32 0.9500 . ?
O34 C35 1.435(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N41 O43 1.234(2) . ?
N41 O44 1.243(2) . ?
N41 O42 1.2645(19) . ?

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
O33 Cu1 O21 93.74(5) . . ?
O33 Cu1 N1 89.58(5) . . ?
O21 Cu1 N1 166.64(5) . . ?
O33 Cu1 N12 167.75(5) . . ?
O21 Cu1 N12 93.15(5) . . ?
N1 Cu1 N12 81.48(6) . . ?
O33 Cu1 O42 94.12(5) . . ?
O21 Cu1 O42 88.52(5) . . ?
N1 Cu1 O42 104.16(5) . . ?
N12 Cu1 O42 96.18(5) . . ?
C2 N1 C6 119.32(15) . . ?
C2 N1 Cu1 125.99(12) . . ?
C6 N1 Cu1 114.40(11) . . ?
N1 C2 C3 122.39(18) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 118.38(18) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 119.79(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 118.95(17) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C5 121.14(16) . . ?
N1 C6 C7 114.57(14) . . ?
C5 C6 C7 124.29(16) . . ?
N12 C7 C8 121.10(16) . . ?
N12 C7 C6 114.77(14) . . ?
C8 C7 C6 124.11(15) . . ?
C9 C8 C7 119.12(17) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 119.44(16) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 118.77(17) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N12 C11 C10 122.09(16) . . ?
N12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C22 O21 Cu1 125.30(10) . . ?
O21 C22 C31 125.17(14) . . ?
O21 C22 C23 118.23(14) . . ?
C31 C22 C23 116.58(14) . . ?
C11 N12 C7 119.47(14) . . ?
C11 N12 Cu1 126.26(11) . . ?
C7 N12 Cu1 114.26(11) . . ?
C24 C23 C28 118.70(15) . . ?
C24 C23 C22 122.25(15) . . ?
C28 C23 C22 118.94(14) . . ?
C25 C24 C23 120.67(17) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.46(17) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 121.09(17) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.28(17) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
O29 C28 C27 117.27(15) . . ?
O29 C28 C23 121.94(14) . . ?
C27 C28 C23 120.74(16) . . ?
C28 O29 C30 114.67(12) . . ?
O34 C30 O29 110.02(13) . . ?
O34 C30 C31 107.48(12) . . ?
O29 C30 C31 112.07(13) . . ?
O34 C30 H30 109.1 . . ?
O29 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C32 C31 C22 123.84(14) . . ?
C32 C31 C30 117.89(14) . . ?
C22 C31 C30 118.08(14) . . ?
O33 C32 C31 127.01(15) . . ?
O33 C32 H32 116.5 . . ?
C31 C32 H32 116.5 . . ?
C32 O33 Cu1 124.82(10) . . ?
C30 O34 C35 113.94(13) . . ?
O34 C35 H35A 109.5 . . ?
O34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O43 N41 O44 121.66(16) . . ?
O43 N41 O42 118.40(16) . . ?
O44 N41 O42 119.94(14) . . ?
N41 O42 Cu1 127.29(11) . . ?

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
C6 N1 C2 C3 0.0(3) . . . . ?
Cu1 N1 C2 C3 -173.47(13) . . . . ?
N1 C2 C3 C4 1.4(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 N1 C6 C5 -1.5(2) . . . . ?
Cu1 N1 C6 C5 172.68(12) . . . . ?
C2 N1 C6 C7 178.13(14) . . . . ?
Cu1 N1 C6 C7 -7.70(17) . . . . ?
C4 C5 C6 N1 1.6(2) . . . . ?
C4 C5 C6 C7 -177.95(15) . . . . ?
N1 C6 C7 N12 4.3(2) . . . . ?
C5 C6 C7 N12 -176.07(15) . . . . ?
N1 C6 C7 C8 -173.99(15) . . . . ?
C5 C6 C7 C8 5.6(3) . . . . ?
N12 C7 C8 C9 -1.0(2) . . . . ?
C6 C7 C8 C9 177.19(15) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 N12 -0.9(3) . . . . ?
Cu1 O21 C22 C31 -0.6(2) . . . . ?
Cu1 O21 C22 C23 177.29(10) . . . . ?
C10 C11 N12 C7 1.0(2) . . . . ?
C10 C11 N12 Cu1 -178.51(12) . . . . ?
C8 C7 N12 C11 -0.1(2) . . . . ?
C6 C7 N12 C11 -178.42(14) . . . . ?
C8 C7 N12 Cu1 179.53(12) . . . . ?
C6 C7 N12 Cu1 1.16(17) . . . . ?
O21 C22 C23 C24 10.4(2) . . . . ?
C31 C22 C23 C24 -171.57(15) . . . . ?
O21 C22 C23 C28 -165.64(14) . . . . ?
C31 C22 C23 C28 12.4(2) . . . . ?
C28 C23 C24 C25 1.1(2) . . . . ?
C22 C23 C24 C25 -174.87(15) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 O29 179.49(16) . . . . ?
C26 C27 C28 C23 1.9(3) . . . . ?
C24 C23 C28 O29 -179.98(14) . . . . ?
C22 C23 C28 O29 -3.8(2) . . . . ?
C24 C23 C28 C27 -2.5(2) . . . . ?
C22 C23 C28 C27 173.60(15) . . . . ?
C27 C28 O29 C30 154.78(15) . . . . ?
C23 C28 O29 C30 -27.7(2) . . . . ?
C28 O29 C30 O34 -71.34(16) . . . . ?
C28 O29 C30 C31 48.17(18) . . . . ?
O21 C22 C31 C32 2.8(3) . . . . ?
C23 C22 C31 C32 -175.11(14) . . . . ?
O21 C22 C31 C30 -172.02(14) . . . . ?
C23 C22 C31 C30 10.1(2) . . . . ?
O34 C30 C31 C32 -94.25(16) . . . . ?
O29 C30 C31 C32 144.76(14) . . . . ?
O34 C30 C31 C22 80.89(17) . . . . ?
O29 C30 C31 C22 -40.10(19) . . . . ?
C22 C31 C32 O33 -1.0(3) . . . . ?
C30 C31 C32 O33 173.82(15) . . . . ?
C31 C32 O33 Cu1 -2.7(2) . . . . ?
O29 C30 O34 C35 -63.22(17) . . . . ?
C31 C30 O34 C35 174.51(14) . . . . ?
O43 N41 O42 Cu1 172.04(14) . . . . ?
O44 N41 O42 Cu1 -7.8(2) . . . . ?

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#===END OF CIF FILE FOR ZA14                                                   #
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