# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_YCZ-1
_database_code_depnum_ccdc_archive 'CCDC 1827217'
_audit_update_record             
;
2018-03-20 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H25 Cu1.50 N2.50 O6'
_chemical_formula_weight         719.92

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 -0.063 0.051 0.239 17323 3769 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_name_Hall           '-P 4ac 2a'

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

_cell_length_a                   31.8272(3)
_cell_length_b                   31.8272(3)
_cell_length_c                   27.8945(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28256.3(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12617
_cell_measurement_theta_min      4.1460
_cell_measurement_theta_max      74.5550

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_F_000             5888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.792
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            60043
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.460
_diffrn_reflns_theta_max         74.529
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14706
_reflns_number_gt                10076
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
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 -0.063  0.051  0.239     17323      3769 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_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)+(0.2650P)²+0.0020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14706
_refine_ls_number_parameters     490
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.3548
_refine_ls_wR_factor_gt          0.3260
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.153
_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
Cu1 Cu 0.750000 0.750000 0.36237(3) 0.0494(2) Uani 1 4 d S T P . .
Cu2 Cu 0.750000 0.750000 0.45671(3) 0.0530(3) Uani 1 4 d S T P . .
Cu3 Cu 1.250000 0.57167(2) 0.18333(3) 0.0706(3) Uani 1 2 d S T P . .
Cu4 Cu 1.250000 0.48910(2) 0.17765(3) 0.0783(3) Uani 1 2 d S T P . .
O1 O 1.20547(10) 0.49444(12) 0.22688(15) 0.1105(12) Uani 1 1 d . . . . .
O2 O 0.93209(10) 0.29329(11) 0.63430(12) 0.0997(9) Uani 1 1 d . . . . .
O3 O 1.20705(11) 0.56459(12) 0.23139(13) 0.1038(10) Uani 1 1 d . . . . .
O4 O 1.00056(10) 0.29366(10) 0.62745(14) 0.1016(10) Uani 1 1 d . . . . .
O5 O 0.79292(8) 0.70611(9) 0.44923(10) 0.0764(7) Uani 1 1 d . . . . .
O6 O 0.79270(7) 0.70637(7) 0.36962(9) 0.0691(6) Uani 1 1 d . . . . .
N1 N 0.9202(2) 0.5573(2) 0.4116(2) 0.149(2) Uani 1 1 d . U . . .
N2 N 0.750000 0.750000 0.28500(19) 0.0680(14) Uani 1 4 d S T P . .
N3 N 0.750000 0.750000 0.0337(2) 0.0746(16) Uani 1 4 d S T P . .
N4 N 1.250000 0.64003(15) 0.18522(19) 0.0902(14) Uani 1 2 d S T P . .
N5 N 1.250000 0.4206(2) 0.1750(4) 0.147(3) Uani 1 2 d S TU P . .
C1 C 0.80410(10) 0.69316(10) 0.40980(13) 0.0655(8) Uani 1 1 d . . . . .
C2 C 0.83466(12) 0.65687(13) 0.40988(19) 0.0876(12) Uani 1 1 d . . . . .
C3 C 0.85356(18) 0.64316(17) 0.4504(3) 0.120(2) Uani 1 1 d . . . . .
H3 H 0.846739 0.656572 0.479020 0.144 Uiso 1 1 calc R U . . .
C4 C 0.8814(3) 0.6116(3) 0.4523(4) 0.163(3) Uani 1 1 d . . . . .
H4 H 0.894176 0.604101 0.481048 0.196 Uiso 1 1 calc R U . . .
C5 C 0.8901(2) 0.5916(2) 0.4123(3) 0.131(2) Uani 1 1 d . . . . .
C6 C 0.8716(2) 0.6025(2) 0.3700(3) 0.144(2) Uani 1 1 d . . . . .
H6 H 0.877706 0.587229 0.342356 0.173 Uiso 1 1 calc R U . . .
C7 C 0.84392(18) 0.63583(18) 0.3676(3) 0.1217(19) Uani 1 1 d . . . . .
H7 H 0.831889 0.643932 0.338683 0.146 Uiso 1 1 calc R U . . .
C8 C 0.9232(2) 0.5247(2) 0.4427(3) 0.159(3) Uani 1 1 d . U . . .
C9 C 0.8930(2) 0.5125(2) 0.4820(3) 0.146(2) Uani 1 1 d . U . . .
H9 H 0.869341 0.528572 0.489185 0.175 Uiso 1 1 d R U . . .
C10 C 0.9021(2) 0.4770(2) 0.5042(3) 0.151(3) Uani 1 1 d . U . . .
H10 H 0.882359 0.466695 0.525731 0.181 Uiso 1 1 calc R U . . .
C11 C 0.9395(3) 0.4532(3) 0.4981(4) 0.177(4) Uani 1 1 d . U . . .
C12 C 0.9668(2) 0.4656(2) 0.4630(3) 0.153(3) Uani 1 1 d . . . . .
H12 H 0.991004 0.450023 0.457353 0.184 Uiso 1 1 calc R U . . .
C13 C 0.9590(2) 0.5005(2) 0.4362(3) 0.127(2) Uani 1 1 d . U . . .
C14 C 0.98256(18) 0.52123(19) 0.3982(2) 0.1153(18) Uani 1 1 d . U . . .
C15 C 1.0202(2) 0.5173(3) 0.3764(3) 0.148(3) Uani 1 1 d . . . . .
H15 H 1.036589 0.494301 0.384957 0.177 Uiso 1 1 calc R U . . .
C16 C 1.0363(2) 0.5437(3) 0.3435(3) 0.157(3) Uani 1 1 d D U . . .
C17 C 1.0091(2) 0.5758(2) 0.3305(2) 0.130(2) Uani 1 1 d . U . . .
H17 H 1.018891 0.593492 0.306395 0.156 Uiso 1 1 calc R U . . .
C18 C 0.97054(19) 0.5852(2) 0.3474(3) 0.127(2) Uani 1 1 d . U . . .
H18 H 0.954440 0.607463 0.335991 0.152 Uiso 1 1 calc R U . . .
C19 C 0.9564(2) 0.5567(3) 0.3861(3) 0.156(3) Uani 1 1 d . . . . .
C20 C 0.9451(2) 0.4128(3) 0.5261(3) 0.145(3) Uani 1 1 d . U . . .
C21 C 0.9114(3) 0.3928(3) 0.5468(4) 0.197(5) Uani 1 1 d . U . . .
H21 H 0.884407 0.403846 0.543979 0.237 Uiso 1 1 calc R U . . .
C22 C 0.9183(3) 0.3564(2) 0.5718(3) 0.159(3) Uani 1 1 d . . . . .
H22 H 0.895241 0.341230 0.582756 0.191 Uiso 1 1 calc R U . . .
C23 C 0.9600(2) 0.34067(17) 0.5817(2) 0.1237(19) Uani 1 1 d . . . . .
C24 C 0.9917(3) 0.3618(2) 0.5644(3) 0.147(3) Uani 1 1 d . . . . .
H24 H 1.019234 0.354792 0.572037 0.176 Uiso 1 1 calc R U . . .
C25 C 0.9820(3) 0.3969(2) 0.5324(3) 0.158(3) Uani 1 1 d . U . . .
H25 H 1.004176 0.408714 0.515324 0.190 Uiso 1 1 calc R U . . .
C26 C 0.96465(15) 0.30653(12) 0.61768(17) 0.0857(11) Uani 1 1 d . . . . .
C27 C 1.0783(3) 0.5410(2) 0.3222(3) 0.162(4) Uani 1 1 d D U . . .
C28 C 1.1002(3) 0.5764(3) 0.3103(4) 0.169(4) Uani 1 1 d . U . . .
H28 H 1.089656 0.603092 0.316435 0.203 Uiso 1 1 calc R U . . .
C29 C 1.1384(2) 0.5705(3) 0.2888(3) 0.168(3) Uani 1 1 d . . . . .
H29 H 1.155441 0.593821 0.284146 0.202 Uiso 1 1 calc R U . . .
C30 C 1.15375(16) 0.5302(3) 0.2729(2) 0.127(2) Uani 1 1 d . . . . .
C31 C 1.13296(18) 0.4944(3) 0.2830(3) 0.155(3) Uani 1 1 d . U . . .
H31 H 1.141364 0.467965 0.272647 0.186 Uiso 1 1 calc R U . . .
C32 C 1.0938(2) 0.5025(3) 0.3135(3) 0.147(3) Uani 1 1 d . U . . .
H32 H 1.080070 0.479538 0.326718 0.177 Uiso 1 1 calc R U . . .
C33 C 1.19231(13) 0.53053(19) 0.24140(17) 0.0951(13) Uani 1 1 d . . . . .
C34 C 0.7732(3) 0.7250(3) 0.2610(3) 0.106(3) Uani 0.5 1 d . U P . .
H34 H 0.792074 0.706598 0.277920 0.127 Uiso 0.5 1 d R U P . .
C35 C 0.7745(4) 0.7252(4) 0.2119(3) 0.124(4) Uani 0.5 1 d . U P . .
H35 H 0.791575 0.705054 0.195246 0.149 Uiso 0.5 1 d R U P . .
C36 C 0.750000 0.750000 0.1863(2) 0.077(2) Uani 1 4 d S T P A .
C37 C 0.750000 0.750000 0.1326(2) 0.081(2) Uani 1 4 d S T P . .
C38 C 0.750000 0.7145(4) 0.1074(3) 0.118(5) Uani 0.5 2 d S TU P A 1
H38 H 0.750000 0.687402 0.122484 0.141 Uiso 0.5 2 d R U P A 1
C39 C 0.750000 0.7152(3) 0.0570(3) 0.104(4) Uani 0.5 2 d S TU P A 1
H39 H 0.750000 0.688525 0.041119 0.125 Uiso 0.5 2 d R U P A 1
C38A C 0.7137(7) 0.750000 0.1062(7) 0.137(6) Uani 0.5 2 d S TU P A 2
H38A H 0.687684 0.750000 0.121433 0.165 Uiso 0.5 2 calc R U P A 2
C39A C 0.7160(7) 0.750000 0.0562(6) 0.144(7) Uani 0.5 2 d S TU P A 2
H39A H 0.691018 0.750000 0.038851 0.173 Uiso 0.5 2 calc R U P A 2
C40 C 1.2149(2) 0.66138(16) 0.1843(3) 0.151(3) Uani 1 1 d . U . . .
H40 H 1.189752 0.646605 0.183059 0.181 Uiso 1 1 calc R U . . .
C41 C 1.2133(2) 0.70442(16) 0.1851(3) 0.149(3) Uani 1 1 d . U . . .
H41 H 1.187667 0.718334 0.186313 0.179 Uiso 1 1 calc R U . . .
C42 C 1.250000 0.72642(16) 0.1841(2) 0.0909(17) Uani 1 2 d S T P . .
C43 C 1.250000 0.4073(4) 0.1198(9) 0.300(12) Uani 1 2 d S TU P . .
H43A H 1.274103 0.419209 0.104217 0.450 Uiso 0.5 1 calc R U P . .
H43B H 1.251018 0.377257 0.117387 0.450 Uiso 1 2 calc R U P . .
H43C H 1.224879 0.417509 0.104750 0.450 Uiso 0.5 1 calc R U P . .
C44 C 1.2862(6) 0.4018(3) 0.1945(8) 0.202(9) Uani 0.5 1 d . U P . .
H44A H 1.310760 0.414761 0.181095 0.304 Uiso 0.5 1 calc R U P . .
H44B H 1.286234 0.405594 0.228697 0.304 Uiso 0.5 1 calc R U P . .
H44C H 1.286235 0.372381 0.187196 0.304 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.953(2) . ?
Cu1 O6 1.954(2) 13_575 ?
Cu1 O6 1.954(2) 14_755 ?
Cu1 O6 1.954(2) 2_665 ?
Cu1 N2 2.158(5) . ?
Cu1 Cu2 2.6316(11) . ?
Cu2 O5 1.965(3) . ?
Cu2 O5 1.965(3) 14_755 ?
Cu2 O5 1.965(3) 13_575 ?
Cu2 O5 1.965(3) 2_665 ?
Cu2 N3 2.146(6) 3_655 ?
Cu3 O3 1.928(3) . ?
Cu3 O3 1.928(3) 14_855 ?
Cu3 O2 1.945(3) 15_775 ?
Cu3 O2 1.945(3) 4_664 ?
Cu3 N4 2.176(5) . ?
Cu3 Cu4 2.6326(10) . ?
Cu4 O1 1.981(3) . ?
Cu4 O1 1.981(3) 14_855 ?
Cu4 O4 2.000(3) 15_775 ?
Cu4 O4 2.000(3) 4_664 ?
Cu4 N5 2.181(7) . ?
O1 C33 1.288(6) . ?
O2 C26 1.211(5) . ?
O3 C33 1.214(6) . ?
O4 C26 1.245(5) . ?
O5 C1 1.227(5) . ?
O6 C1 1.251(4) . ?
N1 C8 1.355(8) . ?
N1 C19 1.355(8) . ?
N1 C5 1.453(8) . ?
N2 C34 1.276(9) . ?
N2 C34 1.276(9) 14_755 ?
N2 C34 1.276(9) 13_575 ?
N2 C34 1.276(9) 2_665 ?
N3 C39A 1.25(2) . ?
N3 C39A 1.25(2) 2_665 ?
N3 C39 1.284(11) . ?
N3 C39 1.284(11) 2_665 ?
N4 C40 1.307(6) 14_855 ?
N4 C40 1.307(6) . ?
N5 C44 1.408(15) 14_855 ?
N5 C44 1.408(15) . ?
N5 C43 1.60(2) . ?
C1 C2 1.510(5) . ?
C2 C3 1.353(8) . ?
C2 C7 1.387(8) . ?
C3 C4 1.340(9) . ?
C4 C5 1.315(12) . ?
C5 C6 1.364(11) . ?
C6 C7 1.382(8) . ?
C8 C13 1.387(8) . ?
C8 C9 1.510(9) . ?
C9 C10 1.322(8) . ?
C10 C11 1.422(9) . ?
C11 C12 1.366(10) . ?
C11 C20 1.515(9) . ?
C12 C13 1.363(8) . ?
C13 C14 1.456(8) . ?
C14 C15 1.350(8) . ?
C14 C19 1.442(9) . ?
C15 C16 1.346(10) . ?
C16 C17 1.388(9) . ?
C16 C27 1.463(8) . ?
C17 C18 1.349(8) . ?
C18 C19 1.479(9) . ?
C20 C25 1.293(10) . ?
C20 C21 1.373(10) . ?
C21 C22 1.370(9) . ?
C22 C23 1.446(9) . ?
C23 C24 1.304(9) . ?
C23 C26 1.487(6) . ?
C24 C25 1.462(9) . ?
C27 C32 1.342(11) . ?
C27 C28 1.366(11) . ?
C28 C29 1.369(10) . ?
C29 C30 1.443(11) . ?
C30 C31 1.345(10) . ?
C30 C33 1.509(6) . ?
C31 C32 1.530(10) . ?
C34 C35 1.371(12) . ?
C34 C34 1.48(2) 14_755 ?
C34 C34 1.59(2) 13_575 ?
C35 C36 1.320(11) . ?
C35 C35 1.56(2) 14_755 ?
C35 C35 1.58(2) 13_575 ?
C36 C37 1.498(9) . ?
C37 C38 1.329(12) . ?
C37 C38 1.329(12) 2_665 ?
C37 C38A 1.37(2) 2_665 ?
C37 C38A 1.37(2) . ?
C38 C39 1.407(13) . ?
C38A C39A 1.40(3) . ?
C40 C41 1.371(7) . ?
C41 C42 1.361(7) . ?
C42 C42 1.501(10) 2_765 ?

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
O6 Cu1 O6 90.60(15) . 13_575 ?
O6 Cu1 O6 88.17(14) . 14_755 ?
O6 Cu1 O6 168.11(15) 13_575 14_755 ?
O6 Cu1 O6 168.11(15) . 2_665 ?
O6 Cu1 O6 88.17(14) 13_575 2_665 ?
O6 Cu1 O6 90.60(15) 14_755 2_665 ?
O6 Cu1 N2 95.94(7) . . ?
O6 Cu1 N2 95.94(7) 13_575 . ?
O6 Cu1 N2 95.94(8) 14_755 . ?
O6 Cu1 N2 95.94(7) 2_665 . ?
O6 Cu1 Cu2 84.06(7) . . ?
O6 Cu1 Cu2 84.06(8) 13_575 . ?
O6 Cu1 Cu2 84.06(7) 14_755 . ?
O6 Cu1 Cu2 84.06(7) 2_665 . ?
N2 Cu1 Cu2 180.0 . . ?
O5 Cu2 O5 88.08(16) . 14_755 ?
O5 Cu2 O5 90.63(16) . 13_575 ?
O5 Cu2 O5 167.82(16) 14_755 13_575 ?
O5 Cu2 O5 167.81(16) . 2_665 ?
O5 Cu2 O5 90.63(16) 14_755 2_665 ?
O5 Cu2 O5 88.08(16) 13_575 2_665 ?
O5 Cu2 N3 96.10(8) . 3_655 ?
O5 Cu2 N3 96.09(8) 14_755 3_655 ?
O5 Cu2 N3 96.09(8) 13_575 3_655 ?
O5 Cu2 N3 96.09(8) 2_665 3_655 ?
O5 Cu2 Cu1 83.90(8) . . ?
O5 Cu2 Cu1 83.91(8) 14_755 . ?
O5 Cu2 Cu1 83.91(8) 13_575 . ?
O5 Cu2 Cu1 83.91(8) 2_665 . ?
N3 Cu2 Cu1 180.0 3_655 . ?
O3 Cu3 O3 90.3(2) . 14_855 ?
O3 Cu3 O2 88.82(18) . 15_775 ?
O3 Cu3 O2 169.76(16) 14_855 15_775 ?
O3 Cu3 O2 169.76(16) . 4_664 ?
O3 Cu3 O2 88.82(18) 14_855 4_664 ?
O2 Cu3 O2 90.2(2) 15_775 4_664 ?
O3 Cu3 N4 95.74(15) . . ?
O3 Cu3 N4 95.74(15) 14_855 . ?
O2 Cu3 N4 94.51(14) 15_775 . ?
O2 Cu3 N4 94.51(14) 4_664 . ?
O3 Cu3 Cu4 85.71(11) . . ?
O3 Cu3 Cu4 85.71(11) 14_855 . ?
O2 Cu3 Cu4 84.05(9) 15_775 . ?
O2 Cu3 Cu4 84.05(9) 4_664 . ?
N4 Cu3 Cu4 177.94(14) . . ?
O1 Cu4 O1 91.4(2) . 14_855 ?
O1 Cu4 O4 88.52(17) . 15_775 ?
O1 Cu4 O4 165.57(16) 14_855 15_775 ?
O1 Cu4 O4 165.57(16) . 4_664 ?
O1 Cu4 O4 88.52(17) 14_855 4_664 ?
O4 Cu4 O4 88.0(2) 15_775 4_664 ?
O1 Cu4 N5 96.3(2) . . ?
O1 Cu4 N5 96.3(2) 14_855 . ?
O4 Cu4 N5 98.1(2) 15_775 . ?
O4 Cu4 N5 98.1(2) 4_664 . ?
O1 Cu4 Cu3 82.69(11) . . ?
O1 Cu4 Cu3 82.69(11) 14_855 . ?
O4 Cu4 Cu3 82.99(9) 15_775 . ?
O4 Cu4 Cu3 82.99(9) 4_664 . ?
N5 Cu4 Cu3 178.5(3) . . ?
C33 O1 Cu4 121.8(3) . . ?
C26 O2 Cu3 124.6(3) . 3_645 ?
C33 O3 Cu3 122.6(3) . . ?
C26 O4 Cu4 122.2(3) . 3_645 ?
C1 O5 Cu2 122.4(2) . . ?
C1 O6 Cu1 122.2(2) . . ?
C8 N1 C19 105.4(6) . . ?
C8 N1 C5 127.7(6) . . ?
C19 N1 C5 125.4(6) . . ?
C34 N2 C34 70.9(10) . 14_755 ?
C34 N2 C34 77.3(10) . 13_575 ?
C34 N2 C34 116.9(9) 14_755 13_575 ?
C34 N2 C34 116.9(9) . 2_665 ?
C34 N2 C34 77.3(10) 14_755 2_665 ?
C34 N2 C34 70.9(10) 13_575 2_665 ?
C34 N2 Cu1 121.6(4) . . ?
C34 N2 Cu1 121.6(4) 14_755 . ?
C34 N2 Cu1 121.6(4) 13_575 . ?
C34 N2 Cu1 121.6(4) 2_665 . ?
C39 N3 C39 119.0(10) . 2_665 ?
C39A N3 Cu2 120.2(9) . 3_654 ?
C39A N3 Cu2 120.2(9) 2_665 3_654 ?
C39 N3 Cu2 120.5(5) . 3_654 ?
C39 N3 Cu2 120.5(5) 2_665 3_654 ?
C40 N4 C40 117.3(6) 14_855 . ?
C40 N4 Cu3 121.3(3) 14_855 . ?
C40 N4 Cu3 121.3(3) . . ?
C44 N5 C44 109.8(17) 14_855 . ?
C44 N5 C43 105.1(10) 14_855 . ?
C44 N5 C43 105.1(10) . . ?
C44 N5 Cu4 114.3(7) 14_855 . ?
C44 N5 Cu4 114.3(7) . . ?
C43 N5 Cu4 107.3(7) . . ?
O5 C1 O6 127.3(3) . . ?
O5 C1 C2 116.2(3) . . ?
O6 C1 C2 116.5(3) . . ?
C3 C2 C7 117.4(5) . . ?
C3 C2 C1 122.3(5) . . ?
C7 C2 C1 120.3(4) . . ?
C4 C3 C2 124.6(8) . . ?
C5 C4 C3 118.0(8) . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 N1 121.0(7) . . ?
C6 C5 N1 117.6(7) . . ?
C5 C6 C7 120.7(7) . . ?
C6 C7 C2 117.8(7) . . ?
N1 C8 C13 113.5(6) . . ?
N1 C8 C9 128.1(6) . . ?
C13 C8 C9 118.4(5) . . ?
C10 C9 C8 114.8(6) . . ?
C9 C10 C11 125.8(7) . . ?
C12 C11 C10 117.5(6) . . ?
C12 C11 C20 122.8(6) . . ?
C10 C11 C20 119.2(6) . . ?
C13 C12 C11 121.0(7) . . ?
C12 C13 C8 122.1(6) . . ?
C12 C13 C14 132.5(6) . . ?
C8 C13 C14 105.5(5) . . ?
C15 C14 C19 118.6(6) . . ?
C15 C14 C13 138.0(6) . . ?
C19 C14 C13 103.2(5) . . ?
C16 C15 C14 126.0(7) . . ?
C15 C16 C17 113.6(6) . . ?
C15 C16 C27 125.9(6) . . ?
C17 C16 C27 120.5(6) . . ?
C18 C17 C16 129.8(6) . . ?
C17 C18 C19 113.3(5) . . ?
N1 C19 C14 112.2(6) . . ?
N1 C19 C18 129.2(6) . . ?
C14 C19 C18 118.5(5) . . ?
C25 C20 C21 118.3(7) . . ?
C25 C20 C11 120.5(7) . . ?
C21 C20 C11 121.2(7) . . ?
C22 C21 C20 118.6(8) . . ?
C21 C22 C23 122.5(7) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 C26 123.3(6) . . ?
C22 C23 C26 118.3(5) . . ?
C23 C24 C25 117.2(7) . . ?
C20 C25 C24 124.9(7) . . ?
O2 C26 O4 126.0(4) . . ?
O2 C26 C23 115.3(5) . . ?
O4 C26 C23 118.7(4) . . ?
C32 C27 C28 121.3(7) . . ?
C32 C27 C16 117.7(8) . . ?
C28 C27 C16 121.0(7) . . ?
C27 C28 C29 116.5(8) . . ?
C28 C29 C30 123.9(9) . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 C33 121.9(7) . . ?
C29 C30 C33 116.6(6) . . ?
C30 C31 C32 112.0(8) . . ?
C27 C32 C31 123.7(7) . . ?
O3 C33 O1 126.8(4) . . ?
O3 C33 C30 117.1(5) . . ?
O1 C33 C30 116.1(5) . . ?
N2 C34 C35 122.5(8) . . ?
N2 C34 C34 54.6(5) . 14_755 ?
C35 C34 C34 91.7(7) . 14_755 ?
N2 C34 C34 51.4(5) . 13_575 ?
C35 C34 C34 89.7(7) . 13_575 ?
C34 C34 C34 90.001(2) 14_755 13_575 ?
C36 C35 C34 121.8(8) . . ?
C36 C35 C35 53.7(6) . 14_755 ?
C34 C35 C35 88.3(7) . 14_755 ?
C36 C35 C35 53.3(5) . 13_575 ?
C34 C35 C35 90.3(7) . 13_575 ?
C35 C35 C35 89.999(2) 14_755 13_575 ?
C35 C36 C35 114.5(9) 13_575 14_755 ?
C35 C36 C35 72.6(11) 13_575 2_665 ?
C35 C36 C35 73.4(11) 14_755 2_665 ?
C35 C36 C35 73.4(11) 13_575 . ?
C35 C36 C35 72.6(11) 14_755 . ?
C35 C36 C35 114.5(9) 2_665 . ?
C35 C36 C37 122.8(4) 13_575 . ?
C35 C36 C37 122.8(4) 14_755 . ?
C35 C36 C37 122.8(4) 2_665 . ?
C35 C36 C37 122.8(4) . . ?
C38 C37 C38 116.2(10) . 2_665 ?
C38 C37 C38A 73.5(5) . 2_665 ?
C38 C37 C38A 73.5(5) 2_665 2_665 ?
C38A C37 C38A 114.9(17) 2_665 . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 C36 121.9(5) 2_665 . ?
C38A C37 C36 122.5(9) 2_665 . ?
C38A C37 C36 122.5(9) . . ?
C37 C38 C39 121.0(10) . . ?
N3 C39 C38 121.4(10) . . ?
C37 C38A C39A 119.5(18) . . ?
N3 C39A C38A 123.2(19) . . ?
N4 C40 C41 123.4(6) . . ?
C42 C41 C40 118.8(6) . . ?
C41 C42 C41 118.0(6) 14_855 . ?
C41 C42 C42 121.0(3) 14_855 2_765 ?
C41 C42 C42 121.0(3) . 2_765 ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083



