# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_th_sm-a1-rep_3_autored_sq
_database_code_depnum_ccdc_archive 'CCDC 2105166'
loop_
_audit_author_name
_audit_author_address
'Ishtvan Boldog'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            
;
      Boldog, Ishtvan
      Institute of Inorganic Chemistry and Structural Chemistry 
      Heinrich-Heine-Universitaet Duesseldorf
      Universitaetsstr. 1
      D-40225 Duesseldorf 
      Germany
;
_chemical_name_common            ?
_chemical_name_systematic        
'catena-[dodecakis(μ-4-(4-carboxylatophenyl)- 	3,5-dimethylpyrazolato)-penta(aqua)-tris(N,N-dimethylformamide)-dodeca-copper(I)-octa-zinc(II))], N,N-dimethylformamide solvate'

_chemical_formula_moiety         
;
Cu12, Zn7, (C12H10N2O2)12, O,  (H2O)5, (C3H7NO)3 
;
_chemical_formula_sum            'C153 H136 Cu12 N27 O32.67 Zn7'
_chemical_formula_weight         4095.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   41.6099(5)
_cell_length_b                   13.37810(10)
_cell_length_c                   44.2601(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.807(2)
_cell_angle_gamma                90
_cell_volume                     21792.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      6.87
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 'CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020) 
 Spherical absorption correction using equivalent radius and 
 absorption coefficient. Empirical absorption correction using 
 spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8250
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 -22 0.0709
-1 -2 0 0.0975
6 0 22 0.0275
5 9 -5 0.1087
2 -7 -15 0.1063
2 7 12 0.0973
25 -1 -22 0.0149
-26 0 8 0.0301

_exptl_crystal_preparation       
;
 heating an N,N-dimethylformamide solution of Zn 
 and Cu-salts and the ligand at 80-100 C. Formation 
 together with two other close coordination polymers.
;
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.068
_exptl_crystal_size_rad          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            152524
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  42.00   0.50    5.00    --    0.00 -88.00   3.00  124
  2  ω    -43.00  43.00   0.50    5.00    --    0.00  88.00 119.00  172
  3  ω   -138.00 -80.00   0.50   17.00    --  -55.98 -88.00   3.00  116
  4  ω    -99.00  27.00   0.50   17.00    --  -55.98  88.00 119.00  252
  5  ω    -21.00  99.00   0.50   17.00    --   55.98 -88.00   3.00  240
  6  ω   -177.00 -79.00   0.50   45.00    -- -103.75 -88.00   3.00  196
  7  ω   -147.00 -21.00   0.50   45.00    -- -103.75  88.00 119.00  252
  8  ω    101.00 178.00   0.50   45.00    --  111.96  88.00 119.00  154
  9  ω    -89.00 -41.00   0.50    5.00    --    0.00-178.00-180.00   96
 10  ω    -77.00  30.00   0.50    5.00    --    0.00 -57.00 -30.00  214
 11  ω    -89.00 -41.00   0.50    5.00    --    0.00-178.00  90.00   96
 12  ω    -31.00  27.00   0.50   17.00    --  -55.98  19.00 -90.00  116
 13  ω    -31.00  27.00   0.50   17.00    --  -55.98  19.00-120.00  116
 14  ω    -31.00  27.00   0.50   17.00    --  -55.98  19.00 -60.00  116
 15  ω   -141.00 -86.00   0.50   17.00    --  -55.98 -99.00-150.00  110
 16  ω    -86.00 -13.00   0.50   17.00    --  -55.98 125.00  30.00  146
 17  ω    -71.00  21.00   0.50   17.00    --  -55.98  57.00 -60.00  184
 18  ω    -31.00  21.00   0.50   17.00    --   55.98 -19.00 -90.00  104
 19  ω    -21.00  61.00   0.50   17.00    --   55.98 -57.00  60.00  164
 20  ω     12.00  43.00   0.50   17.00    --   55.98  89.00 175.34   62
 21  ω    -31.00  21.00   0.50   17.00    --   55.98 -19.00 -30.00  104
 22  ω    -56.00 -22.00   0.50   45.00    -- -103.75  45.00 -30.00   68
 23  ω   -177.00 -71.00   0.50   45.00    -- -103.75 -63.00  51.19  212
 24  ω    -56.00 -22.00   0.50   45.00    -- -103.75  45.00 150.00   68
 25  ω   -177.00 -70.00   0.50   45.00    -- -103.75 -64.00 -57.37  214
 26  ω   -177.00 -72.00   0.50   45.00    -- -103.75 -61.00  30.00  210
 27  ω   -177.00 -81.00   0.50   45.00    -- -103.75-112.00  90.00  192
 28  ω   -177.00 -83.00   0.50   45.00    -- -103.75 -95.00-180.00  188
 29  ω    -56.00 -22.00   0.50   45.00    -- -103.75  45.00 -90.00   68
 30  ω   -177.00 -83.00   0.50   45.00    -- -103.75 -95.00 120.00  188
 31  ω   -110.00 -25.00   0.50   45.00    -- -103.75  77.00   0.00  170
 32  ω     29.00 108.00   0.50   45.00    --  111.96-112.00 -60.00  158
 33  ω     33.00 100.00   0.50   45.00    --  111.96 -77.00-150.00  134
 34  ω     31.00 107.00   0.50   45.00    --  111.96-106.00 153.86  152
 35  ω     65.00 108.00   0.50   45.00    --  111.96-112.00  30.00   86
 36  ω     30.00  59.00   0.50   45.00    --  111.96-112.00  30.00   58
 37  ω    137.00 177.00   0.50   45.00    --  111.96  30.00 -90.00   80
 38  ω     35.00  99.00   0.50   45.00    --  111.96 -95.00  90.00  128
 39  ω     72.00 128.00   0.50   45.00    --  111.96  30.00 -90.00  112
 40  ω     32.00  66.00   0.50   45.00    --  111.96 -95.00-180.00   68
 41  ω    103.00 172.00   0.50   45.00    --  111.96 112.00-150.00  138
 42  ω     70.00 144.00   0.50   45.00    --  111.96 178.00 -60.00  148
 43  ω     73.00 105.00   0.50   45.00    --  111.96 -95.00  30.00   64
 44  ω     38.00  69.00   0.50   45.00    --  111.96 -95.00  30.00   62
 45  ω     68.00 104.00   0.50   45.00    --  111.96 -95.00 -90.00   72
 46  ω     60.00 108.00   0.50   45.00    --  111.96-112.00-150.00   96
 47  ω     90.00 115.00   0.50   45.00    --  111.96 -88.00   3.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.828
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                30944
_reflns_number_total             35511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2163
_refine_ls_number_reflns         35511
_refine_ls_number_restraints     1288
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      8.230
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1960P)²+2.3683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2439
_refine_special_details          
;Refined as a 2-component inversion twin.

{Zn4O} disorder, Zn4-Zn8: the zinc oxocarboxylate coordination-bonded cluster
 involving Zn4-Zn8a,b atoms  features a complex disorder, which could be 
described in the first approximation as three overlapping {Zn4O} arrangements.
 The disorder is driven by the demand imposed by the crystal 
structure/topology: six carboxylates, which are located within convenient 
reach are not arranged suitably to sustain the regular octahedral 
{Zn4O(RCOO)6} cluster. The  three overlapping pyramide model  with a 
nearly common base (Zn5,Zn6, Zn7) assumes a much lower occupancy of the 
'capping/axial' Zn-atoms (Zn4, Zn8a,b), however the refined equivalent 
Uiso values does not indicated dramatic differences. While the relatively
 large Uiso-s could mask additional non-evident disorder possibilities, 
there is an other possible reason for higher occupancy of the 'capping'
 atoms: at least for the Zn8  there is a weak residual electronic density
 in the vicinity, which could be interpreted as a nitrate anion.  Instead
 of speculating regarding the possibility of increased number of Zn atoms
 in the cluster, the disorder was modelled as even via ascribing 0.8 
occupancy for each of the five Zn atoms (the Zn8 atom is additionally 
split on two components, Zn8a and Zn8b, with refined contributions). 
This concise approach reflects both the experimental observations and
 the limited knowledge about disorder, which occurence is, though, natural
 in the given structural setting.
Accordingly, the cluster composition, involving the Zn4-Zn8a,b atoms, is 
assumed to be {Zn4O(H2O)\~4(RCOO)6}. The coordinated water molecules 
(O5S-O8S atoms) is a simplified description of site-sharing H2O/DMF ligands;
 the too weak residual electron density made the refinement of the DMF 
constituents not practical.,Twin,SQUEEZE
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.76(3)
 0.24(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B,H5C} of C5, {H5A,H5B,H5C} of C12, {H5A,H5B,H5C}
  of C5, {H5A,H5B,H5C} of C5, {H1A,H1B,H1C} of C1, {H1A,H1B,H1C} of C1
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H22A,H22B,H22C} of C22, {H23A,H23B,H23C} of C23,
  {H22A,H22B,H22C} of C22, {H22A,H22B,H22C} of C22, {H23A,H23B,H23C} of C23,
  {H23A,H23B,H23C} of C23, {H1A,H1B,H1C} of C1, {H5A,H5B,H5C} of C5, {H1A,H1B,
  H1C} of C1, {H5A,H5B,H5C} of C5, {H1A,H1B,H1C} of C1, {H5A,H5B,H5C} of C5,
  {H1A,H1B,H1C} of C1, {H1A,H1B,H1C} of C1, {H1A,H1B,H1C} of C1, {H5A,H5B,H5C}
  of C5, {H1A,H1B,H1C} of C1, {H5A,H5B,H5C} of C5, {H1A,H1B,H1C} of C1, {H5A,
  H5B,H5C} of C5, {H1A,H1B,H1C} of C1, {H5A,H5B,H5C} of C5, {H5A,H5B,H5C} of C5
3. Restrained distances
 O2_8-C12_8
 1.2 with sigma of 0.02
 O1_2-Zn2
 2.1 with sigma of 0.02
 N21_22-C23_22
 1.45 with sigma of 0.02
 Zn7-O7SB
 2.3 with sigma of 0.02
 C21_23-O21_23
 1.3 with sigma of 0.02
 O21_23-Zn1
 2.2 with sigma of 0.02
 N21_23-C21_23
 1.5 with sigma of 0.02
 C22_24-N21_24
 1.5 with sigma of 0.02
 C10_10-C11_10
 1.4 with sigma of 0.02
 O1_12-C12_12
 1.3 with sigma of 0.02
 N21_23-C23_23
 1.6 with sigma of 0.02
 C8_12-C10_12
 2.4 with sigma of 0.02
 C11_10-C7_10
 2.4 with sigma of 0.02
 C9_8-C12_8
 1.4 with sigma of 0.02
 C12_12-O2_12
 1.3 with sigma of 0.02
 C10_12-C11_12
 1.4 with sigma of 0.02
 O1_8-O2_8
 2.3 with sigma of 0.02
 C9_3-C12_3
 1.3 with sigma of 0.02
 C12_10$1-C9_10
 1.3 with sigma of 0.02
 C9_3-O2_3
 2.3 with sigma of 0.02
 O1_10-C12_10
 1.3 with sigma of 0.02
 C12_10-O2_10
 1.3 with sigma of 0.02
 C9_10-O2_10
 2.3 with sigma of 0.02
 C12_10-O1_10
 1.3 with sigma of 0.02
 O1_10-C9_10
 2.3 with sigma of 0.02
 O2_3-C9_3
 2.3 with sigma of 0.02
 C12_3-O1_3 = C12_3-C9_3
 1.3 with sigma of 0.02
 C9_10-C12_10
 1.3 with sigma of 0.02
 C8_10-C9_10
 1.4 with sigma of 0.02
 C22_22-C23_22
 2.3 with sigma of 0.02
 C21_21-N21_21
 1.4 with sigma of 0.02
 Zn3-O21_21
 2.1 with sigma of 0.02
 C21_21-O21_21
 C21_22-O21_22
 C21_23-O21_23
 C21_24-O21_24
 1.2 with sigma of 0.02
 C21_21-N21_21
 C21_22-N21_22
 C21_23-N21_23
 C21_24-N21_24
 1.4 with sigma of 0.02
 C22_21-N21_21 = C23_21-N21_21
 C22_22-N21_22 = C23_22-N21_22
 C22_23-N21_23 = C23_23-N21_23
 C22_24-N21_24 = C23_24-N21_24
 1.5 with sigma of 0.02
 C21_21-C23_21 = C22_21-C23_21 = C21_21-C22_21
 C21_22-C23_22 = C22_22-C23_22 = C21_22-C22_22
 C21_23-C23_23 = C22_23-C23_23 = C21_23-C22_23
 C21_24-C23_24 = C22_24-C23_24 = C21_24-C22_24
 2.4 with sigma of 0.02
 C10_10-C8_10
 2.4 with sigma of 0.02
 C7_10-C11_10
 2.4 with sigma of 0.02
 O2_6-C12_6
 1.35 with sigma of 0.02
 C6_10-C7_10
 1.4 with sigma of 0.01
 C12_6-O2_6
 1.3 with sigma of 0.02
 C12_6-O1_6
 1.3 with sigma of 0.005
 O1_6-C12_6
 1.3 with sigma of 0.003
 O21_23-C22_23
 2.5 with sigma of 0.02
 C1_7-C7_12
 3.25 with sigma of 0.02
 C1_7-C2_7
 1.4 with sigma of 0.01
 C9_9-C12_9 = C7_9-C8_9
 1.4 with sigma of 0.01
 C12_6-C9_6
 1.35 with sigma of 0.001
 C9_12-C12_12
 1.4 with sigma of 0.003
 C9_10-C10_10
 1.4 with sigma of 0.01
 C9_6-C12_6
 1.4 with sigma of 0.002
 C9_4-C12_4
 1.4 with sigma of 0.002
 C6_7-C11_7
 1.4 with sigma of 0.005
 C8_7-C9_7
 1.4 with sigma of 0.01
 C10_4-C9_4
 1.4 with sigma of 0.01
 C10_10-C9_10
 1.4 with sigma of 0.005
 C8_5-C9_5
 1.4 with sigma of 0.005
 C5_2-C4_2
 1.45 with sigma of 0.005
 C5_3-C4_3
 1.4 with sigma of 0.02
 Zn5-O5S
 0.05 with sigma of 2.1
 O6S-Zn6
 2.1 with sigma of 0.02
 C3_3-C6_3
 1.45 with sigma of 0.02
 C8_12-C9_12
 1.45 with sigma of 0.02
 C1_10-C2_10
 1.47 with sigma of 0.02
 C6_10-C7_10 \\sim C7_10-C8_10 \\sim C8_10-C9_10 \\sim C9_10-C10_10 \\sim
C10_10-C11_10
 with sigma of 0.02
 C7_10-C11_10 \\sim C8_10-C10_10
 with sigma of 0.02
4. Restrained planarity
 O21_21, N21_21, C21_21, C22_21, C23_21
 O21_22, N21_22, C21_22, C22_22, C23_22
 O21_23, N21_23, C21_23, C22_23, C23_23
 O21_24, N21_24, C21_24, C22_24, C23_24
 with sigma of 0.1
 C6_3, C7_3, C8_3, C9_3, C10_3, C11_3
 with sigma of 0.1
 O21_23, N21_23, C21_23, C23_23
 with sigma of 0.1
 C6_12, C7_12, C8_12, C9_12, C10_12, C11_12, C12_12
 with sigma of 0.1
 O1_10, O2_10, C6_10, C7_10, C8_10, C9_10, C10_10, C11_10, C12_10
 with sigma of 0.002
 C6_6, C7_6, C8_6, C9_6, C10_6, C11_6
 with sigma of 0.1
 O21_21, N21_21, C21_21, C22_21, C23_21
 with sigma of 0.1
 O1_6, O2_6, C9_6, C12_6
 with sigma of 0.1
 C9_4, C12_4, O1_4, O2_4
 with sigma of 0.1
5. Rigid bond restraints
 O21_21, C21_21, N21_21, C22_21, C23_21
 O21_22, C21_22, N21_22, C22_22, C23_22
 O21_23, C21_23, N21_23, C22_23, C23_23
 O21_24, C21_24, N21_24, C22_24, C23_24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21_21, N21_21, C21_21, C22_21, C23_21
 O21_22, N21_22, C21_22, C22_22, C23_22
 O21_23, N21_23, C21_23, C22_23, C23_23
 O21_24, N21_24, C21_24, C22_24, C23_24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O1_3 \\sim O2_3 \\sim C9_3 \\sim C12_3: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C21_21 \\sim O21_21 \\sim N21_21 \\sim C22_21 \\sim C23_21 \\sim Zn3: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Zn7 \\sim O7SB \\sim O7SA: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
N21_24 \\sim C22_24 \\sim C23_24 \\sim C21_24 \\sim O21_24: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.03
C6_6 \\sim C7_6 \\sim C8_6 \\sim C9_6 \\sim C10_6: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C8_4 \\sim C7_4 \\sim C9_4: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Zn6 \\sim Zn4 \\sim Zn5 \\sim Zn7 \\sim O1 \\sim O6S \\sim O5S \\sim Zn8A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.03
Zn5 \\sim O5S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O21_23 \\sim Zn1 \\sim C21_23 \\sim N21_23: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
O1_7 \\sim C12_7 \\sim O2_7 \\sim Zn3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C7_10 \\sim C6_10 \\sim C8_10: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O1_12 \\sim O2_12 \\sim C9_12 \\sim C12_12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O21_21 \\sim Zn3: within 2A with sigma of 0.0001 and sigma for terminal atoms
of 0.0005
Zn4 \\sim Zn5 \\sim O1_5 \\sim O2_5 \\sim C12_5 \\sim C9_5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12_10 \\sim O2_10 \\sim O1_10 \\sim C9_10: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2_1 \\sim C12_1 \\sim Zn1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O2_11 \\sim Zn8A \\sim C12_11 \\sim O1_11 \\sim Zn7 \\sim C9_11: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12_4 \\sim C9_4 \\sim O2_4 \\sim O1_4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C7_10 \\sim C9_10 \\sim C8_10 \\sim C6_10: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Zn8B \\sim O8S: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C12_4) \\sim Ueq, Uanis(C12_8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O1_2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C23_22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22_24) \\sim Ueq, Uanis(C23_24) \\sim Ueq, Uanis(C21_24) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22_22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11_10) \\sim Ueq, Uanis(C10_10) \\sim Ueq, Uanis(C7_10) \\sim Ueq,
Uanis(C8_10) \\sim Ueq, Uanis(C9_10) \\sim Ueq, Uanis(C12_10) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10_10) \\sim Ueq, Uanis(C9_10) \\sim Ueq, Uanis(C12_10) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C21_21) \\sim Ueq, Uanis(N21_21) \\sim Ueq, Uanis(C23_21) \\sim Ueq,
Uanis(C22_21) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(C22_23) \\sim Ueq, Uanis(N21_23) \\sim Ueq, Uanis(C23_23) \\sim Ueq,
Uanis(C21_23) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(O5S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O7SB) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C11_10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(O21_21) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(O1_6) \\sim Ueq, Uanis(C12_6) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(O21B_23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O7SA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12_6) \\sim Ueq, Uanis(O5S) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
7. Rigid body (RIGU) restrains
 C6_1, C7_1, C8_1, C9_1, C10_1, C11_1
 C6_2, C7_2, C8_2, C9_2, C10_2, C11_2
 C6_3, C7_3, C8_3, C9_3, C10_3, C11_3
 C6_4, C7_4, C8_4, C9_4, C10_4, C11_4
 C6_5, C7_5, C8_5, C9_5, C10_5, C11_5
 C6_6, C7_6, C8_6, C9_6, C10_6, C11_6
 C6_7, C7_7, C8_7, C9_7, C10_7, C11_7
 C6_8, C7_8, C8_8, C9_8, C10_8, C11_8
 C6_9, C7_9, C8_9, C9_9, C10_9, C11_9
 C6_10, C7_10, C8_10, C9_10, C10_10, C11_10
 C6_11, C7_11, C8_11, C9_11, C10_11, C11_11
 C6_12, C7_12, C8_12, C9_12, C10_12, C11_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_4, O2_4, C12_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_7, O2_7, C9_7, C12_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_8, O2_8, C9_8, C12_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_10, O2_10, C9_10, C12_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_2, O2_2, C12_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2_6, C9_6, C12_6, O1_6
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C7_10, C6_10, C8_10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C9_10, C8_10, C7_10, C6_10, C11_10, C10_10
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O1_10, O2_10, C12_10, C9_10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8_4, C7_4, C9_4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C7_4, C8_4, C9_4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 O2_4, C12_4, O1_4, C9_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12_4, C9_4, C8_4, C7_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C11_11, C10_11, C6_11, C9_11
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C3_6, C6_6, C7_6, C11_6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N21_22, C21_22, C23_22, C22_22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22_22, N21_22, C23_22, C21_22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21_24, N21_24, C22_24, C23_24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21B_23, Zn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21_21, C21_21, N21_21, C23_21, C22_21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6_10, C11_10, C7_10, C3_10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1_7, C12_7, O2_7, C9_7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Zn5, O1_5, C12_5, O2_5, Zn4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C8_4, C7_4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C7_6, C6_6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C8_12, C3_12, C6_12, C7_12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
8. Others
 Sof(Zn8B)=Sof(O8S)=0.8*(1-FVAR(2))
 Sof(Zn8A)=0.8*FVAR(2)
 Fixed Sof: Zn4(0.8) Zn5(0.8) Zn6(0.8) Zn7(0.8) O6S(0.8) O7SA(0.8) O5S(0.8)
 O7SB(0.8) H1A(0.5) H1B(0.5) H1C(0.5) N21(0.5) C21(0.5) C22(0.5) C23(0.5)
 O21B(0.5) O21(0.5) N21(0.5) C21(0.5) H21(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
9.a Riding coordinates:
 C1(H1A,H1B,H1C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,
 H5B,H5C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C), C12(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C21(H21)
9.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
9.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11),
 C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7),
  C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7),
 C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8),
  C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8),
 C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C21(H21), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu11 Cu 0.19248(6) -1.13596(10) 0.00847(7) 0.0960(4) Uani 1 1 d . . . . .
Cu12 Cu 0.18470(6) -1.15318(9) 0.07609(6) 0.0882(4) Uani 1 1 d . . . . .
Cu13 Cu 0.26325(6) -1.09776(9) 0.07839(6) 0.0867(4) Uani 1 1 d . . . . .
Cu21 Cu 0.17963(7) -0.89600(11) 0.00874(7) 0.0984(4) Uani 1 1 d . . . . .
Cu22 Cu 0.25489(7) -0.87978(10) 0.07626(6) 0.0912(4) Uani 1 1 d . . . . .
Cu23 Cu 0.25045(7) -0.83914(10) 0.00177(6) 0.0928(4) Uani 1 1 d . . . . .
Cu31 Cu 0.13323(7) -0.65067(12) -0.09527(6) 0.1012(4) Uani 1 1 d . . . . .
Cu32 Cu 0.13158(6) -0.65924(10) -0.02355(6) 0.0907(4) Uani 1 1 d . . . . .
Cu33 Cu 0.20576(7) -0.61078(10) -0.02546(6) 0.0900(4) Uani 1 1 d . . . . .
Cu41 Cu 0.11238(6) -0.43967(10) -0.00540(6) 0.0920(4) Uani 1 1 d . . . . .
Cu42 Cu 0.18058(6) -0.38151(9) 0.06470(6) 0.0836(3) Uani 1 1 d . . . . .
Cu43 Cu 0.18826(7) -0.38238(9) -0.00411(6) 0.0922(4) Uani 1 1 d . . . . .
O1 O 0.5281(4) -0.3557(16) 0.1993(3) 0.185(5) Uani 1 1 d . U . . .
Zn1 Zn -0.11350(10) -1.4299(3) -0.11735(8) 0.1671(11) Uani 1 1 d D U . . .
Zn2 Zn -0.13029(7) -1.1487(3) -0.15821(7) 0.1436(9) Uani 1 1 d D . . . .
Zn3 Zn -0.17405(11) -0.8804(3) -0.21813(8) 0.1805(15) Uani 1 1 d D U . . .
Zn4 Zn 0.55026(8) -0.5023(3) 0.20123(8) 0.1429(11) Uani 0.8 1 d . U P A .
Zn5 Zn 0.50479(10) -0.3381(4) 0.15305(9) 0.1827(18) Uani 0.8 1 d D U P A .
Zn6 Zn 0.57222(9) -0.2897(3) 0.22205(8) 0.1441(11) Uani 0.8 1 d D U P A .
Zn7 Zn 0.50483(9) -0.3829(6) 0.22582(13) 0.232(3) Uani 0.8 1 d D U P A .
O6S O 0.6147(10) -0.190(3) 0.2440(11) 0.279(16) Uani 0.8 1 d D U P . .
O7SA O 0.4877(8) -0.523(3) 0.2427(6) 0.29(2) Uani 0.8 1 d . U P . .
O5S O 0.5150(9) -0.283(3) 0.1206(7) 0.266(12) Uani 0.8 1 d D U P . .
Zn8A Zn 0.5022(2) -0.1954(8) 0.1941(2) 0.152(3) Uani 0.328(7) 1 d . U P A 1
O7SB O 0.4929(10) -0.336(3) 0.2707(8) 0.238(13) Uani 0.8 1 d D U P . .
Zn8B Zn 0.47858(8) -0.0970(3) 0.18722(8) 0.0946(12) Uani 0.472(7) 1 d . U P A 2
O8S O 0.4286(9) -0.0143(18) 0.1737(17) 0.27(3) Uani 0.472(7) 1 d . U P A 2
O1_1 O -0.0787(2) -1.2119(17) -0.1289(3) 0.195(8) Uani 1 1 d . . . . .
O2_1 O -0.0792(4) -1.3209(15) -0.0932(3) 0.170(4) Uani 1 1 d . U . . .
N1_1 N 0.1474(2) -1.1630(5) 0.0046(3) 0.093(2) Uani 1 1 d . . . . .
N2_1 N 0.1433(3) -1.1690(5) 0.0337(3) 0.098(2) Uani 1 1 d . . . . .
C1_1 C 0.1116(4) -1.1805(8) -0.0575(3) 0.101(3) Uani 1 1 d . . . . .
H1A_1 H 0.095837 -1.126491 -0.071666 0.121 Uiso 0.5 1 d R . P . .
H1B_1 H 0.135847 -1.173421 -0.055576 0.121 Uiso 0.5 1 d R . P . .
H1C_1 H 0.101227 -1.245131 -0.067906 0.121 Uiso 0.5 1 d R . P . .
C2_1 C 0.1139(3) -1.1751(7) -0.0220(3) 0.100(3) Uani 1 1 d . . . . .
C3_1 C 0.0884(2) -1.1905(6) -0.0113(2) 0.085(2) Uani 1 1 d . . . . .
C4_1 C 0.1090(3) -1.1847(6) 0.0235(3) 0.085(2) Uani 1 1 d . . . . .
C5_1 C 0.0939(3) -1.1965(8) 0.0499(3) 0.100(3) Uani 1 1 d . . . . .
H5A_1 H 0.067634 -1.207888 0.037595 0.150 Uiso 1 1 calc R . . . .
H5B_1 H 0.105767 -1.253579 0.064858 0.150 Uiso 1 1 calc R . . . .
H5C_1 H 0.098972 -1.135563 0.063600 0.150 Uiso 1 1 calc R . . . .
C6_1 C 0.0488(3) -1.2049(9) -0.0350(3) 0.101(3) Uani 1 1 d . U . . .
C7_1 C 0.0299(4) -1.1527(11) -0.0644(4) 0.122(4) Uani 1 1 d . U . . .
H7_1 H 0.042333 -1.102544 -0.070142 0.146 Uiso 1 1 calc R . . . .
C8_1 C -0.0055(4) -1.1685(19) -0.0860(4) 0.150(7) Uani 1 1 d . U . . .
H8_1 H -0.018180 -1.128835 -0.105873 0.180 Uiso 1 1 calc R . . . .
C9_1 C -0.0228(3) -1.2447(18) -0.0780(4) 0.143(6) Uani 1 1 d . U . . .
C10_1 C -0.0062(5) -1.2949(15) -0.0475(4) 0.131(5) Uani 1 1 d . U . . .
H10_1 H -0.019452 -1.342634 -0.041796 0.157 Uiso 1 1 calc R . . . .
C11_1 C 0.0286(4) -1.2763(10) -0.0258(3) 0.111(3) Uani 1 1 d . U . . .
H11_1 H 0.040092 -1.309818 -0.004444 0.134 Uiso 1 1 calc R . . . .
C12_1 C -0.0627(5) -1.263(2) -0.1026(4) 0.158(5) Uani 1 1 d . U . . .
O1_2 O 0.3410(3) -1.2213(15) 0.3326(3) 0.157(4) Uani 1 1 d D U . . .
O2_2 O 0.3636(4) -1.0625(14) 0.3335(3) 0.170(6) Uani 1 1 d . U . . .
N1_2 N 0.2266(2) -1.1351(5) 0.1180(2) 0.0832(19) Uani 1 1 d . . . . .
N2_2 N 0.2594(2) -1.1153(5) 0.1181(2) 0.087(2) Uani 1 1 d . . . . .
C1_2 C 0.2036(3) -1.1617(11) 0.1573(3) 0.105(3) Uani 1 1 d . . . . .
H1A_2 H 0.180793 -1.169093 0.136100 0.126 Uiso 1 1 d R . . . .
H1B_2 H 0.208763 -1.223563 0.170620 0.126 Uiso 1 1 d R . . . .
H1C_2 H 0.201433 -1.106123 0.170650 0.126 Uiso 1 1 d R . . . .
C2_2 C 0.2319(3) -1.1418(7) 0.1492(3) 0.088(2) Uani 1 1 d . . . . .
C3_2 C 0.2691(3) -1.1280(6) 0.1718(3) 0.089(3) Uani 1 1 d . . . . .
C4_2 C 0.2850(2) -1.1082(8) 0.1506(3) 0.098(3) Uani 1 1 d D . . . .
C5_2 C 0.3228(3) -1.0891(14) 0.1596(4) 0.127(5) Uani 1 1 d D . . . .
H5A_2 H 0.324398 -1.088142 0.138275 0.153 Uiso 1 1 d R . . . .
H5B_2 H 0.332548 -1.026352 0.172025 0.153 Uiso 1 1 d R . . . .
H5C_2 H 0.336888 -1.145402 0.173715 0.153 Uiso 1 1 d R . . . .
C6_2 C 0.2863(3) -1.1264(8) 0.2081(3) 0.098(3) Uani 1 1 d . U . . .
C7_2 C 0.2815(3) -1.2061(8) 0.2281(3) 0.092(2) Uani 1 1 d . U . . .
H7_2 H 0.265696 -1.259778 0.216234 0.110 Uiso 1 1 calc R . . . .
C8_2 C 0.2983(3) -1.2082(14) 0.2626(3) 0.120(4) Uani 1 1 d . U . . .
H8_2 H 0.292751 -1.257467 0.274920 0.144 Uiso 1 1 calc R . . . .
C9_2 C 0.3249(4) -1.1320(15) 0.2795(4) 0.131(4) Uani 1 1 d . U . . .
C10_2 C 0.3296(6) -1.0550(16) 0.2650(5) 0.156(7) Uani 1 1 d . U . . .
H10_2 H 0.346483 -1.004371 0.277819 0.188 Uiso 1 1 calc R . . . .
C11_2 C 0.3083(5) -1.0476(13) 0.2280(4) 0.138(5) Uani 1 1 d . U . . .
H11_2 H 0.309364 -0.987704 0.217002 0.166 Uiso 1 1 calc R . . . .
C12_2 C 0.3429(5) -1.1340(18) 0.3163(5) 0.140(5) Uani 1 1 d . U . . .
O1_3 O 0.3595(7) -0.936(2) -0.0898(4) 0.209(8) Uani 1 1 d D U . . .
O2_3 O 0.3326(11) -1.056(2) -0.1202(5) 0.276(14) Uani 1 1 d D U . . .
N1_3 N 0.2669(2) -1.0875(5) 0.0377(2) 0.087(2) Uani 1 1 d . . . . .
N2_3 N 0.2361(3) -1.1057(5) 0.0082(3) 0.104(3) Uani 1 1 d . . . . .
C1_3 C 0.3310(3) -1.0472(8) 0.0572(3) 0.101(3) Uani 1 1 d . . . . .
H1A_3 H 0.339071 -0.982011 0.053081 0.152 Uiso 1 1 d R . . . .
H1B_3 H 0.334561 -1.050061 0.080661 0.152 Uiso 1 1 d R . . . .
H1C_3 H 0.345231 -1.100261 0.053761 0.152 Uiso 1 1 d R . . . .
C2_3 C 0.2941(3) -1.0712(6) 0.0300(3) 0.093(3) Uani 1 1 d . . . . .
C3_3 C 0.2796(3) -1.0756(6) -0.0058(3) 0.091(2) Uani 1 1 d D . . . .
C4_3 C 0.2438(4) -1.0965(8) -0.0176(3) 0.111(4) Uani 1 1 d D . . . .
C5_3 C 0.2150(6) -1.1160(12) -0.0518(4) 0.153(8) Uani 1 1 d D . . . .
H5A_3 H 0.224333 -1.106557 -0.068290 0.230 Uiso 1 1 calc R . . . .
H5B_3 H 0.206446 -1.184973 -0.053236 0.230 Uiso 1 1 calc R . . . .
H5C_3 H 0.194805 -1.069785 -0.057138 0.230 Uiso 1 1 calc R . . . .
C6_3 C 0.3003(4) -1.0579(11) -0.0256(4) 0.120(4) Uani 1 1 d D U . . .
C7_3 C 0.3242(5) -0.9868(15) -0.0197(4) 0.161(8) Uani 1 1 d . U . . .
H7_3 H 0.331102 -0.941860 -0.001085 0.193 Uiso 1 1 calc R . . . .
C8_3 C 0.3387(6) -0.9807(14) -0.0416(4) 0.149(6) Uani 1 1 d . U . . .
H8_3 H 0.357142 -0.932154 -0.036509 0.179 Uiso 1 1 calc R . . . .
C9_3 C 0.3289(8) -1.0390(18) -0.0708(5) 0.174(8) Uani 1 1 d D U . . .
C10_3 C 0.3048(9) -1.1040(17) -0.0759(6) 0.169(8) Uani 1 1 d . U . . .
H10_3 H 0.295833 -1.140470 -0.096690 0.202 Uiso 1 1 calc R . . . .
C11_3 C 0.2900(7) -1.1277(15) -0.0544(6) 0.157(7) Uani 1 1 d . U . . .
H11_3 H 0.274728 -1.183908 -0.057990 0.189 Uiso 1 1 calc R . . . .
C12_3 C 0.3403(13) -1.016(3) -0.0930(8) 0.254(15) Uani 1 1 d D U . . .
O1_4 O 0.0754(6) -0.9742(18) 0.1749(6) 0.215(6) Uani 1 1 d . U . . .
O2_4 O 0.0968(5) -0.8213(18) 0.1952(6) 0.207(6) Uani 1 1 d . U . . .
N1_4 N 0.1799(3) -0.9106(6) 0.0504(3) 0.100(3) Uani 1 1 d . . . . .
N2_4 N 0.2125(3) -0.8970(5) 0.0800(3) 0.097(2) Uani 1 1 d . . . . .
C1_4 C 0.1154(3) -0.9226(8) 0.0318(4) 0.110(4) Uani 1 1 d . . . . .
H1A_4 H 0.099033 -0.924611 0.042136 0.166 Uiso 1 1 calc R . . . .
H1B_4 H 0.109418 -0.864608 0.016627 0.166 Uiso 1 1 calc R . . . .
H1C_4 H 0.112504 -0.983905 0.018707 0.166 Uiso 1 1 calc R . . . .
C2_4 C 0.1545(4) -0.9142(8) 0.0599(4) 0.106(4) Uani 1 1 d . . . . .
C3_4 C 0.1700(4) -0.9048(6) 0.0954(3) 0.096(3) Uani 1 1 d . . . . .
C4_4 C 0.2067(4) -0.8959(6) 0.1081(3) 0.096(3) Uani 1 1 d . . . . .
C5_4 C 0.2362(5) -0.8830(8) 0.1425(5) 0.126(5) Uani 1 1 d . . . . .
H5A_4 H 0.259329 -0.879512 0.141843 0.188 Uiso 1 1 calc R . . . .
H5B_4 H 0.232436 -0.821002 0.152287 0.188 Uiso 1 1 calc R . . . .
H5C_4 H 0.236567 -0.939771 0.156708 0.188 Uiso 1 1 calc R . . . .
C6_4 C 0.1488(4) -0.9059(8) 0.1144(5) 0.114(4) Uani 1 1 d . U . . .
C7_4 C 0.1241(8) -0.964(2) 0.1119(7) 0.181(5) Uani 1 1 d . U . . .
H7_4 H 0.117637 -1.015300 0.095154 0.217 Uiso 1 1 calc R . . . .
C8_4 C 0.1040(8) -0.963(2) 0.1318(7) 0.183(5) Uani 1 1 d . U . . .
H8_4 H 0.084351 -1.006719 0.127168 0.219 Uiso 1 1 calc R . . . .
C9_4 C 0.1146(7) -0.898(2) 0.1554(6) 0.185(5) Uani 1 1 d D U . . .
C10_4 C 0.1441(6) -0.8314(13) 0.1648(6) 0.147(6) Uani 1 1 d D U . . .
H10_4 H 0.152470 -0.788050 0.183985 0.176 Uiso 1 1 calc R . . . .
C11_4 C 0.1590(5) -0.8360(11) 0.1435(5) 0.130(5) Uani 1 1 d . U . . .
H11_4 H 0.177911 -0.789795 0.147527 0.156 Uiso 1 1 calc R . . . .
C12_4 C 0.0949(6) -0.905(2) 0.1738(6) 0.206(5) Uani 1 1 d D U . . .
O1_5 O 0.4756(4) -0.4534(17) 0.1339(3) 0.200(5) Uani 1 1 d . U . . .
O2_5 O 0.5046(4) -0.5736(14) 0.1761(4) 0.180(5) Uani 1 1 d . U . . .
N1_5 N 0.2935(2) -0.8169(6) 0.0411(2) 0.091(2) Uani 1 1 d . . . . .
N2_5 N 0.2966(3) -0.8440(5) 0.0725(2) 0.090(2) Uani 1 1 d . . . . .
C1_5 C 0.3290(5) -0.7368(11) 0.0164(5) 0.127(4) Uani 1 1 d . . . . .
H1A_5 H 0.352955 -0.706180 0.024365 0.191 Uiso 1 1 calc R . . . .
H1B_5 H 0.326579 -0.793668 0.001529 0.191 Uiso 1 1 calc R . . . .
H1C_5 H 0.310084 -0.687328 0.003573 0.191 Uiso 1 1 calc R . . . .
C2_5 C 0.3248(3) -0.7722(7) 0.0465(3) 0.104(3) Uani 1 1 d . . . . .
C3_5 C 0.3480(3) -0.7678(8) 0.0824(4) 0.107(3) Uani 1 1 d . . . . .
C4_5 C 0.3297(4) -0.8147(7) 0.0983(3) 0.107(4) Uani 1 1 d . . . . .
C5_5 C 0.3401(5) -0.8315(10) 0.1330(3) 0.127(5) Uani 1 1 d . . . . .
H5A_5 H 0.318554 -0.833323 0.136666 0.190 Uiso 1 1 d R . . . .
H5B_5 H 0.356074 -0.776993 0.146466 0.190 Uiso 1 1 d R . . . .
H5C_5 H 0.353084 -0.895233 0.140246 0.190 Uiso 1 1 d R . . . .
C6_5 C 0.3833(4) -0.7138(9) 0.0980(3) 0.109(3) Uani 1 1 d . U . . .
C7_5 C 0.3848(5) -0.6183(9) 0.0868(4) 0.121(4) Uani 1 1 d . U . . .
H7_5 H 0.364840 -0.594339 0.066516 0.145 Uiso 1 1 calc R . . . .
C8_5 C 0.4138(5) -0.5581(16) 0.1035(4) 0.167(8) Uani 1 1 d D U . . .
H8_5 H 0.413411 -0.489638 0.097655 0.200 Uiso 1 1 calc R . . . .
C9_5 C 0.4446(5) -0.6019(19) 0.1301(5) 0.192(7) Uani 1 1 d D U . . .
C10_5 C 0.4445(4) -0.704(2) 0.1396(6) 0.180(9) Uani 1 1 d . U . . .
H10_5 H 0.465960 -0.733616 0.156844 0.216 Uiso 1 1 calc R . . . .
C11_5 C 0.4128(5) -0.7582(14) 0.1232(5) 0.137(5) Uani 1 1 d . U . . .
H11_5 H 0.411795 -0.825466 0.129575 0.165 Uiso 1 1 calc R . . . .
C12_5 C 0.4790(6) -0.539(2) 0.1478(5) 0.183(5) Uani 1 1 d . U . . .
O1_6 O 0.0984(6) -1.1107(13) -0.2361(6) 0.182(4) Uani 1 1 d D U . . .
O2_6 O 0.0716(6) -0.9685(13) -0.2517(4) 0.199(7) Uani 1 1 d D U . . .
N1_6 N 0.1778(3) -0.8813(6) -0.0342(3) 0.097(2) Uani 1 1 d . . . . .
N2_6 N 0.2068(3) -0.8606(7) -0.0387(3) 0.106(3) Uani 1 1 d . . . . .
C1_6 C 0.1137(4) -0.9228(9) -0.0673(6) 0.136(6) Uani 1 1 d . . . . .
H1A_6 H 0.096722 -0.936921 -0.091298 0.204 Uiso 1 1 d R . . . .
H1B_6 H 0.115312 -0.981401 -0.053308 0.204 Uiso 1 1 d R . . . .
H1C_6 H 0.104752 -0.865501 -0.059578 0.204 Uiso 1 1 d R . . . .
C2_6 C 0.1494(5) -0.9013(9) -0.0654(4) 0.136(7) Uani 1 1 d . . . . .
C3_6 C 0.1624(5) -0.8982(10) -0.0887(5) 0.122(4) Uani 1 1 d . U . . .
C4_6 C 0.1986(4) -0.8672(8) -0.0688(3) 0.107(4) Uani 1 1 d . . . . .
C5_6 C 0.2269(4) -0.8516(11) -0.0826(4) 0.119(4) Uani 1 1 d . . . . .
H5A_6 H 0.214860 -0.860137 -0.107428 0.178 Uiso 1 1 calc R . . . .
H5B_6 H 0.237162 -0.784094 -0.076787 0.178 Uiso 1 1 calc R . . . .
H5C_6 H 0.246503 -0.900904 -0.072030 0.178 Uiso 1 1 calc R . . . .
C6_6 C 0.1416(7) -0.9293(14) -0.1250(5) 0.162(5) Uani 1 1 d . U . . .
C7_6 C 0.1241(7) -1.0037(15) -0.1310(6) 0.173(5) Uani 1 1 d . U . . .
H7_6 H 0.126312 -1.039422 -0.111536 0.207 Uiso 1 1 calc R . . . .
C8_6 C 0.1001(8) -1.0470(17) -0.1635(6) 0.180(5) Uani 1 1 d . U . . .
H8_6 H 0.084820 -1.102793 -0.166208 0.217 Uiso 1 1 calc R . . . .
C9_6 C 0.1016(9) -0.9938(17) -0.1934(4) 0.180(5) Uani 1 1 d D U . . .
C10_6 C 0.1150(9) -0.9040(19) -0.1825(7) 0.184(6) Uani 1 1 d . U . . .
H10_6 H 0.107233 -0.853061 -0.199422 0.221 Uiso 1 1 calc R . . . .
C11_6 C 0.1398(11) -0.873(2) -0.1484(6) 0.214(14) Uani 1 1 d . U . . .
H11_6 H 0.153910 -0.813962 -0.143901 0.256 Uiso 1 1 calc R . . . .
C12_6 C 0.0908(5) -1.0271(13) -0.2258(4) 0.165(4) Uani 1 1 d D U . . .
O1_7 O -0.1235(4) -0.9224(18) -0.1963(4) 0.198(5) Uani 1 1 d . U . . .
O2_7 O -0.1072(5) -1.019(2) -0.1483(4) 0.212(7) Uani 1 1 d . U . . .
N1_7 N 0.0909(3) -0.6852(7) -0.0941(3) 0.105(3) Uani 1 1 d . . . . .
N2_7 N 0.0905(3) -0.6866(6) -0.0630(2) 0.097(2) Uani 1 1 d . . . . .
C1_7 C 0.0510(6) -0.716(2) -0.1536(4) 0.196(12) Uani 1 1 d D . . . .
H1A_7 H 0.067182 -0.672757 -0.158308 0.294 Uiso 1 1 d R . . . .
H1B_7 H 0.026182 -0.689957 -0.165548 0.294 Uiso 1 1 d R . . . .
H1C_7 H 0.051652 -0.783807 -0.161688 0.294 Uiso 1 1 d R . . . .
C2_7 C 0.0579(3) -0.7173(14) -0.1194(3) 0.129(5) Uani 1 1 d D . . . .
C3_7 C 0.0365(3) -0.7479(10) -0.1035(4) 0.119(4) Uani 1 1 d . . . . .
C4_7 C 0.0569(3) -0.7248(8) -0.0690(4) 0.100(3) Uani 1 1 d . . . . .
C5_7 C 0.0478(5) -0.7350(13) -0.0413(5) 0.137(5) Uani 1 1 d . . . . .
C6_7 C 0.0011(5) -0.7975(12) -0.1203(4) 0.135(4) Uani 1 1 d D U . . .
C7_7 C -0.0251(7) -0.778(2) -0.1528(5) 0.194(12) Uani 1 1 d . U . . .
H7_7 H -0.019744 -0.733721 -0.166569 0.233 Uiso 1 1 calc R . . . .
C8_7 C -0.0595(6) -0.8216(16) -0.1663(5) 0.161(7) Uani 1 1 d D U . . .
H8_7 H -0.078876 -0.799338 -0.187344 0.193 Uiso 1 1 calc R . . . .
C9_7 C -0.0642(5) -0.8980(16) -0.1480(4) 0.142(6) Uani 1 1 d D U . . .
C10_7 C -0.0386(6) -0.9178(17) -0.1164(6) 0.157(6) Uani 1 1 d . U . . .
H10_7 H -0.042533 -0.969307 -0.103664 0.189 Uiso 1 1 calc R . . . .
C11_7 C -0.0086(4) -0.8679(9) -0.1028(4) 0.118(3) Uani 1 1 d D U . . .
H11_7 H 0.007862 -0.879838 -0.079440 0.142 Uiso 1 1 calc R . . . .
C12_7 C -0.1007(7) -0.944(3) -0.1665(6) 0.208(7) Uani 1 1 d . U . . .
H5A_7 H 0.048555 -0.803909 -0.034705 0.250 Uiso 1 1 d R . . . .
H5B_7 H 0.065115 -0.695379 -0.020985 0.250 Uiso 1 1 d R . . . .
H5C_7 H 0.023015 -0.707259 -0.047805 0.250 Uiso 1 1 d R . . . .
O1_8 O 0.2742(11) -0.589(2) 0.2317(4) 0.331(17) Uani 1 1 d D U . . .
O2_8 O 0.3276(9) -0.630(3) 0.2329(4) 0.333(17) Uani 1 1 d D U . . .
N1_8 N 0.1739(3) -0.6430(5) 0.0170(2) 0.087(2) Uani 1 1 d . . . . .
N2_8 N 0.2059(2) -0.6198(5) 0.0158(2) 0.0815(18) Uani 1 1 d . . . . .
C1_8 C 0.1493(3) -0.6688(7) 0.0577(3) 0.088(2) Uani 1 1 d . . . . .
H1A_8 H 0.127050 -0.676604 0.036019 0.131 Uiso 1 1 calc R . . . .
H1B_8 H 0.154523 -0.731228 0.070713 0.131 Uiso 1 1 calc R . . . .
H1C_8 H 0.146091 -0.614592 0.070928 0.131 Uiso 1 1 calc R . . . .
C2_8 C 0.1808(3) -0.6439(6) 0.0506(2) 0.084(2) Uani 1 1 d . . . . .
C3_8 C 0.2167(3) -0.6259(5) 0.0710(2) 0.079(2) Uani 1 1 d . . . . .
C4_8 C 0.2320(3) -0.6110(6) 0.0482(3) 0.094(3) Uani 1 1 d . . . . .
C5_8 C 0.2701(3) -0.5900(6) 0.0558(3) 0.089(2) Uani 1 1 d . . . . .
H5A_8 H 0.285466 -0.585996 0.080577 0.133 Uiso 1 1 calc R . . . .
H5B_8 H 0.278867 -0.643794 0.046505 0.133 Uiso 1 1 calc R . . . .
H5C_8 H 0.271077 -0.526334 0.045301 0.133 Uiso 1 1 calc R . . . .
C6_8 C 0.2362(3) -0.6240(6) 0.1084(3) 0.088(2) Uani 1 1 d . U . . .
C7_8 C 0.2180(5) -0.5972(7) 0.1276(3) 0.110(3) Uani 1 1 d . U . . .
H7_8 H 0.192761 -0.582566 0.116832 0.133 Uiso 1 1 calc R . . . .
C8_8 C 0.2383(7) -0.5935(11) 0.1619(4) 0.147(5) Uani 1 1 d . U . . .
H8_8 H 0.226560 -0.572218 0.174758 0.176 Uiso 1 1 calc R . . . .
C9_8 C 0.2749(8) -0.6183(12) 0.1799(4) 0.164(7) Uani 1 1 d D U . . .
C10_8 C 0.2898(6) -0.6408(10) 0.1624(4) 0.141(5) Uani 1 1 d . U . . .
H10_8 H 0.315171 -0.653396 0.174497 0.169 Uiso 1 1 calc R . . . .
C11_8 C 0.2738(3) -0.6498(7) 0.1271(3) 0.106(3) Uani 1 1 d . U . . .
H11_8 H 0.287165 -0.672132 0.115951 0.127 Uiso 1 1 calc R . . . .
C12_8 C 0.2950(10) -0.623(2) 0.2163(5) 0.262(13) Uani 1 1 d D U . . .
O1_9 O 0.3184(3) -0.5788(11) -0.1897(3) 0.140(4) Uani 1 1 d . . . . .
O2_9 O 0.3040(4) -0.4049(12) -0.1889(3) 0.155(5) Uani 1 1 d . . . . .
N1_9 N 0.1776(3) -0.6204(7) -0.0964(2) 0.102(2) Uani 1 1 d . . . . .
N2_9 N 0.2059(3) -0.6004(6) -0.0670(3) 0.100(2) Uani 1 1 d . . . . .
C1_9 C 0.1567(6) -0.6185(16) -0.1576(4) 0.154(8) Uani 1 1 d . . . . .
H1A_9 H 0.167105 -0.646265 -0.171663 0.231 Uiso 1 1 d R . . . .
H1B_9 H 0.136645 -0.661195 -0.159593 0.231 Uiso 1 1 d R . . . .
H1C_9 H 0.147485 -0.551025 -0.165663 0.231 Uiso 1 1 d R . . . .
C2_9 C 0.1850(6) -0.6089(10) -0.1219(5) 0.130(5) Uani 1 1 d . . . . .
C3_9 C 0.2205(4) -0.5765(10) -0.1094(3) 0.105(3) Uani 1 1 d . . . . .
C4_9 C 0.2331(3) -0.5688(9) -0.0738(3) 0.103(3) Uani 1 1 d . . . . .
C5_9 C 0.2691(4) -0.5360(13) -0.0465(4) 0.119(4) Uani 1 1 d . . . . .
H5A_9 H 0.269705 -0.538822 -0.024179 0.143 Uiso 1 1 d R . . . .
H5B_9 H 0.288135 -0.579362 -0.046439 0.143 Uiso 1 1 d R . . . .
H5C_9 H 0.273265 -0.467052 -0.051349 0.143 Uiso 1 1 d R . . . .
C6_9 C 0.2419(5) -0.5553(11) -0.1296(4) 0.119(3) Uani 1 1 d . U . . .
C7_9 C 0.2486(7) -0.6300(15) -0.1469(6) 0.155(8) Uani 1 1 d D U . . .
H7_9 H 0.236008 -0.691711 -0.150710 0.185 Uiso 1 1 calc R . . . .
C8_9 C 0.2742(6) -0.6167(11) -0.1592(6) 0.136(6) Uani 1 1 d D U . . .
H8_9 H 0.285531 -0.671356 -0.164213 0.164 Uiso 1 1 calc R . . . .
C9_9 C 0.2816(6) -0.5165(11) -0.1635(5) 0.138(6) Uani 1 1 d D U . . .
C10_9 C 0.2751(6) -0.4433(14) -0.1458(6) 0.143(5) Uani 1 1 d . U . . .
H10_9 H 0.284326 -0.377998 -0.145240 0.172 Uiso 1 1 calc R . . . .
C11_9 C 0.2558(6) -0.4620(11) -0.1291(6) 0.144(6) Uani 1 1 d . U . . .
H11_9 H 0.251731 -0.409773 -0.116706 0.173 Uiso 1 1 calc R . . . .
C12_9 C 0.3021(4) -0.4941(17) -0.1810(4) 0.136(6) Uani 1 1 d D . . . .
O1_10 O -0.0010(3) -0.5385(9) 0.1575(2) 0.203(5) Uani 1 1 d D U . . .
O2_10 O 0.0353(3) -0.6746(9) 0.1738(2) 0.207(6) Uani 1 1 d D U . . .
N1_10 N 0.1081(3) -0.4443(6) 0.0340(2) 0.092(2) Uani 1 1 d . . . . .
N2_10 N 0.1370(2) -0.4138(6) 0.0640(2) 0.0853(18) Uani 1 1 d . . . . .
C1_10 C 0.0465(4) -0.5178(11) 0.0145(3) 0.123(5) Uani 1 1 d D . . . .
H1A_10 H 0.031508 -0.540196 0.024932 0.185 Uiso 1 1 calc R . . . .
H1B_10 H 0.033850 -0.464069 -0.001864 0.185 Uiso 1 1 calc R . . . .
H1C_10 H 0.050637 -0.573971 0.002497 0.185 Uiso 1 1 calc R . . . .
C2_10 C 0.0814(3) -0.4808(6) 0.0411(3) 0.095(3) Uani 1 1 d D . . . .
C3_10 C 0.0940(4) -0.4719(9) 0.0758(4) 0.120(3) Uani 1 1 d . U . . .
C4_10 C 0.1289(3) -0.4307(6) 0.0903(3) 0.090(2) Uani 1 1 d . . . . .
C5_10 C 0.1546(4) -0.4102(9) 0.1264(3) 0.102(3) Uani 1 1 d . . . . .
H5A_10 H 0.143348 -0.427554 0.140758 0.153 Uiso 1 1 calc R . . . .
H5B_10 H 0.176639 -0.450370 0.133146 0.153 Uiso 1 1 calc R . . . .
H5C_10 H 0.161036 -0.339103 0.129119 0.153 Uiso 1 1 calc R . . . .
C6_10 C 0.0760(2) -0.5084(7) 0.09643(19) 0.187(5) Uani 1 1 d D U . . .
C7_10 C 0.0484(2) -0.4508(9) 0.0978(2) 0.196(5) Uani 1 1 d D U . . .
H7_10 H 0.041300 -0.391105 0.084714 0.235 Uiso 1 1 calc R . . . .
C8_10 C 0.0301(3) -0.4751(8) 0.1175(2) 0.201(6) Uani 1 1 d D U . . .
H8_10 H 0.011677 -0.431996 0.116980 0.241 Uiso 1 1 calc R . . . .
C9_10 C 0.0392(2) -0.5626(8) 0.13755(18) 0.190(5) Uani 1 1 d D U . . .
C10_10 C 0.0666(2) -0.6203(9) 0.1364(2) 0.197(7) Uani 1 1 d D U . . .
H10_10 H 0.073607 -0.679939 0.149531 0.236 Uiso 1 1 calc R . . . .
C11_10 C 0.0848(3) -0.5970(9) 0.1171(2) 0.178(6) Uani 1 1 d D U . . .
H11_10 H 0.103142 -0.640750 0.117836 0.214 Uiso 1 1 calc R . . . .
C12_10 C 0.0255(3) -0.5937(9) 0.1561(2) 0.197(5) Uani 1 1 d D U . . .
O1_11 O 0.4522(4) -0.369(2) 0.1948(5) 0.225(5) Uani 1 1 d . U . . .
O2_11 O 0.4543(4) -0.2243(18) 0.1651(4) 0.192(5) Uani 1 1 d . U . . .
N1_11 N 0.2264(3) -0.3601(5) 0.0666(2) 0.0856(19) Uani 1 1 d . . . . .
N2_11 N 0.2281(2) -0.3555(5) 0.0363(2) 0.091(2) Uani 1 1 d . . . . .
C1_11 C 0.2641(3) -0.3607(6) 0.1289(3) 0.087(2) Uani 1 1 d . . . . .
H1A_11 H 0.290040 -0.355451 0.145001 0.131 Uiso 1 1 calc R . . . .
H1B_11 H 0.250946 -0.305833 0.132915 0.131 Uiso 1 1 calc R . . . .
H1C_11 H 0.254752 -0.424750 0.132265 0.131 Uiso 1 1 calc R . . . .
C2_11 C 0.2589(3) -0.3549(7) 0.0935(3) 0.094(3) Uani 1 1 d . . . . .
C3_11 C 0.2850(3) -0.3447(6) 0.0823(3) 0.082(2) Uani 1 1 d . . . . .
C4_11 C 0.2646(3) -0.3454(6) 0.0453(4) 0.099(3) Uani 1 1 d . . . . .
C5_11 C 0.2762(5) -0.3427(9) 0.0190(4) 0.112(4) Uani 1 1 d . . . . .
H5A_11 H 0.302700 -0.335317 0.029746 0.168 Uiso 1 1 calc R . . . .
H5B_11 H 0.269090 -0.404886 0.005839 0.168 Uiso 1 1 calc R . . . .
H5C_11 H 0.264726 -0.285867 0.003775 0.168 Uiso 1 1 calc R . . . .
C6_11 C 0.3240(3) -0.3399(7) 0.1018(3) 0.091(2) Uani 1 1 d . U . . .
C7_11 C 0.3428(3) -0.4002(10) 0.1342(3) 0.101(3) Uani 1 1 d . U . . .
H7_11 H 0.328439 -0.439974 0.141144 0.122 Uiso 1 1 calc R . . . .
C8_11 C 0.3804(5) -0.400(2) 0.1545(5) 0.166(9) Uani 1 1 d . U . . .
H8_11 H 0.392843 -0.448857 0.171427 0.199 Uiso 1 1 calc R . . . .
C9_11 C 0.3996(4) -0.316(2) 0.1474(6) 0.177(6) Uani 1 1 d . U . . .
C10_11 C 0.3838(4) -0.2584(13) 0.1190(4) 0.127(4) Uani 1 1 d . U . . .
H10_11 H 0.397136 -0.208125 0.114468 0.152 Uiso 1 1 calc R . . . .
C11_11 C 0.3466(3) -0.2764(10) 0.0963(4) 0.117(4) Uani 1 1 d . U . . .
H11_11 H 0.336361 -0.241122 0.075219 0.141 Uiso 1 1 calc R . . . .
C12_11 C 0.4404(5) -0.316(3) 0.1717(7) 0.193(5) Uani 1 1 d . U . . .
O1_12 O 0.0067(7) -0.466(2) -0.2666(5) 0.238(8) Uani 1 1 d D U . . .
O2_12 O 0.0263(7) -0.313(2) -0.2621(4) 0.226(8) Uani 1 1 d D U . . .
N1_12 N 0.1155(3) -0.4316(6) -0.0461(2) 0.095(2) Uani 1 1 d . . . . .
N2_12 N 0.1475(3) -0.4086(6) -0.0456(2) 0.097(2) Uani 1 1 d . . . . .
C1_12 C 0.0515(4) -0.4560(12) -0.0873(3) 0.120(4) Uani 1 1 d . . . . .
H1A_12 H 0.050204 -0.469109 -0.066131 0.179 Uiso 1 1 calc R . . . .
H1B_12 H 0.035917 -0.398901 -0.099153 0.179 Uiso 1 1 calc R . . . .
H1C_12 H 0.043203 -0.515086 -0.102070 0.179 Uiso 1 1 calc R . . . .
C2_12 C 0.0897(4) -0.4329(8) -0.0791(3) 0.111(4) Uani 1 1 d . . . . .
C3_12 C 0.1018(4) -0.4119(9) -0.1004(3) 0.104(3) Uani 1 1 d . U . . .
C4_12 C 0.1418(4) -0.3975(8) -0.0783(3) 0.105(4) Uani 1 1 d . . . . .
C5_12 C 0.1716(5) -0.3693(8) -0.0865(4) 0.115(4) Uani 1 1 d . . . . .
H5A_12 H 0.165765 -0.305840 -0.098990 0.138 Uiso 1 1 d R . . . .
H5B_12 H 0.194295 -0.362340 -0.065160 0.138 Uiso 1 1 d R . . . .
H5C_12 H 0.174365 -0.421730 -0.100590 0.138 Uiso 1 1 d R . . . .
C6_12 C 0.0865(7) -0.4063(17) -0.1387(4) 0.165(8) Uani 1 1 d . U . . .
C7_12 C 0.0587(6) -0.4775(16) -0.1580(7) 0.164(6) Uani 1 1 d D U . . .
H7_12 H 0.053272 -0.530116 -0.146675 0.197 Uiso 1 1 calc R . . . .
C8_12 C 0.0416(7) -0.4701(19) -0.1900(7) 0.192(9) Uani 1 1 d D U . . .
H8_12 H 0.024218 -0.520687 -0.201702 0.231 Uiso 1 1 calc R . . . .
C9_12 C 0.0457(9) -0.390(3) -0.2117(5) 0.216(8) Uani 1 1 d D U . . .
C10_12 C 0.0729(8) -0.331(2) -0.1942(6) 0.207(13) Uani 1 1 d D U . . .
H10_12 H 0.080777 -0.280460 -0.204407 0.249 Uiso 1 1 calc R . . B 1
C11_12 C 0.0904(6) -0.350(2) -0.1576(5) 0.164(8) Uani 1 1 d D U . . .
H11_12 H 0.110075 -0.305050 -0.145532 0.197 Uiso 1 1 calc R . . . .
C12_12 C 0.0260(10) -0.393(2) -0.2473(5) 0.225(8) Uani 1 1 d D U . . .
O21_21 O -0.1802(13) -0.727(2) -0.2116(14) 0.373(18) Uani 1 1 d D U . . .
N21_21 N -0.173(2) -0.701(6) -0.1514(16) 0.374(18) Uani 0.5 1 d D U P C 2
C21_21 C -0.1771(16) -0.715(3) -0.1842(15) 0.374(18) Uani 0.5 1 d D U P C 2
C22_21 C -0.207(3) -0.681(11) -0.150(3) 0.37(2) Uani 0.5 1 d D U P C 2
C23_21 C -0.146(3) -0.619(10) -0.133(2) 0.374(19) Uani 0.5 1 d D U P C 2
O21_22 O -0.1224(3) -1.1714(13) -0.2006(3) 0.148(5) Uani 1 1 d D U . . .
N21_22 N -0.1365(4) -1.1555(17) -0.2547(3) 0.178(7) Uani 1 1 d D U . . .
C21_22 C -0.1405(5) -1.1312(19) -0.2277(3) 0.179(8) Uani 1 1 d D U . . .
H21_22 H -0.157733 -1.081769 -0.229611 0.215 Uiso 1 1 calc R . . . .
C22_22 C -0.1102(8) -1.222(3) -0.2556(6) 0.258(18) Uani 1 1 d D U . . .
H22A_22 H -0.113543 -1.225929 -0.278966 0.388 Uiso 1 1 calc R . . . .
H22B_22 H -0.085780 -1.197065 -0.240366 0.388 Uiso 1 1 calc R . . . .
H22C_22 H -0.113335 -1.288450 -0.248050 0.388 Uiso 1 1 calc R . . . .
C23_22 C -0.1596(7) -1.117(2) -0.2884(4) 0.208(12) Uani 1 1 d D U . . .
H23A_22 H -0.151984 -1.144066 -0.304575 0.312 Uiso 1 1 calc R . . . .
H23B_22 H -0.184859 -1.135877 -0.295457 0.312 Uiso 1 1 calc R . . . .
H23C_22 H -0.157738 -1.043574 -0.288076 0.312 Uiso 1 1 calc R . . . .
O21B_23 O -0.0730(15) -1.530(4) -0.1031(14) 0.216(16) Uani 0.5 1 d . U P D 2
O21_23 O -0.0913(10) -1.5822(19) -0.1088(11) 0.201(12) Uani 0.5 1 d D U P D 1
N21_23 N -0.0942(9) -1.719(2) -0.0896(9) 0.196(10) Uani 0.5 1 d D U P D 1
C21_23 C -0.1151(10) -1.639(3) -0.1088(12) 0.190(10) Uani 0.5 1 d D U P D 1
H21_23 H -0.141222 -1.641188 -0.120154 0.228 Uiso 0.5 1 d R . P D 1
C22_23 C -0.0564(9) -1.725(3) -0.0733(13) 0.194(12) Uani 0.5 1 d D U P D 1
H22A_23 H -0.048594 -1.789042 -0.061487 0.291 Uiso 0.5 1 calc R . P D 1
H22B_23 H -0.047578 -1.718457 -0.090221 0.291 Uiso 0.5 1 calc R . P D 1
H22C_23 H -0.046310 -1.670282 -0.056586 0.291 Uiso 0.5 1 calc R . P D 1
C23_23 C -0.1134(12) -1.807(3) -0.0844(13) 0.175(11) Uani 0.5 1 d D U P D 1
H23A_23 H -0.095560 -1.857175 -0.070506 0.262 Uiso 0.5 1 calc R . P D 1
H23B_23 H -0.127208 -1.784766 -0.072733 0.262 Uiso 0.5 1 calc R . P D 1
H23C_23 H -0.130062 -1.835497 -0.106644 0.262 Uiso 0.5 1 calc R . P D 1
O21_24 O -0.1355(6) -1.1171(18) -0.1154(5) 0.201(5) Uani 1 1 d D U . . .
N21_24 N -0.1513(7) -1.153(2) -0.0745(5) 0.203(5) Uani 1 1 d D U . . .
C21_24 C -0.1456(7) -1.173(2) -0.1014(6) 0.202(5) Uani 1 1 d D U . . .
H21_24 H -0.150357 -1.238984 -0.109947 0.243 Uiso 1 1 calc R . . . .
C22_24 C -0.1454(13) -1.048(2) -0.0621(10) 0.269(14) Uani 1 1 d D U . . .
H22A_24 H -0.150300 -1.042146 -0.042563 0.403 Uiso 1 1 calc R . . . .
H22B_24 H -0.120148 -1.028631 -0.055068 0.403 Uiso 1 1 calc R . . . .
H22C_24 H -0.161785 -1.003495 -0.080458 0.403 Uiso 1 1 calc R . . . .
C23_24 C -0.1689(11) -1.214(3) -0.0608(9) 0.264(13) Uani 1 1 d D U . . .
H23A_24 H -0.169118 -1.180593 -0.041230 0.396 Uiso 1 1 calc R . . . .
H23B_24 H -0.193886 -1.226892 -0.078309 0.396 Uiso 1 1 calc R . . . .
H23C_24 H -0.155793 -1.277710 -0.053355 0.396 Uiso 1 1 calc R . . . .


_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
Cu11 N1_1 1.837(10) . ?
Cu11 N2_3 1.868(12) . ?
Cu12 N2_1 1.874(10) . ?
Cu12 N1_2 1.877(8) . ?
Cu13 Cu22 2.9331(18) . ?
Cu13 N2_2 1.852(9) . ?
Cu13 N1_3 1.882(10) . ?
Cu21 N1_4 1.848(11) . ?
Cu21 N1_6 1.876(11) . ?
Cu22 N2_4 1.860(11) . ?
Cu22 N2_5 1.882(10) . ?
Cu23 N1_5 1.849(8) . ?
Cu23 N2_6 1.885(10) . ?
Cu31 N1_7 1.844(11) . ?
Cu31 N1_9 1.913(12) . ?
Cu32 N2_7 1.823(9) . ?
Cu32 N1_8 1.849(9) . ?
Cu33 N2_8 1.828(9) . ?
Cu33 N2_9 1.847(11) . ?
Cu41 N1_10 1.835(10) . ?
Cu41 N1_12 1.869(9) . ?
Cu42 N2_10 1.849(9) . ?
Cu42 N1_11 1.892(10) . ?
Cu43 N2_11 1.819(8) . ?
Cu43 N2_12 1.863(10) . ?
O1 Zn4 2.15(2) . ?
O1 Zn5 1.825(13) . ?
O1 Zn6 1.855(14) . ?
O1 Zn7 1.873(12) . ?
O1 Zn8A 2.36(3) . ?
Zn1 O2_1 1.969(16) . ?
Zn1 O2_2 1.927(12) 4_424 ?
Zn1 O1_3 2.011(15) 3_445 ?
Zn1 O21B_23 2.01(5) . ?
Zn1 O21_23 2.20(2) . ?
Zn2 O1_1 2.097(11) . ?
Zn2 O1_2 2.041(18) 4_424 ?
Zn2 O2_7 1.94(2) . ?
Zn2 O1_9 2.145(12) 3_445 ?
Zn2 O21_22 2.075(12) . ?
Zn2 O21_24 2.052(19) . ?
Zn3 O1_7 1.94(2) . ?
Zn3 O1_8 2.29(3) 4_434 ?
Zn3 O2_8 2.20(3) 4_434 ?
Zn3 C12_8 2.57(2) 4_434 ?
Zn3 O2_9 1.929(14) 3_445 ?
Zn3 O21_21 2.10(3) . ?
Zn4 Zn5 3.032(6) . ?
Zn4 Zn6 2.998(5) . ?
Zn4 Zn7 3.038(8) . ?
Zn4 O1_4 1.932(15) 3 ?
Zn4 O2_5 1.946(11) . ?
Zn4 O2_6 1.886(15) 4_535 ?
Zn5 Zn6 3.102(3) . ?
Zn5 O5S 1.83(3) . ?
Zn5 Zn8A 2.672(12) . ?
Zn5 O1_5 1.901(16) . ?
Zn5 O2_10 2.479(11) 3 ?
Zn6 Zn7 3.144(4) . ?
Zn6 O6S 2.06(2) . ?
Zn6 Zn8A 2.873(11) . ?
Zn6 O2_4 1.942(16) 3 ?
Zn6 O1_6 2.12(2) 4_535 ?
Zn7 O7SA 2.25(3) . ?
Zn7 Zn8A 2.851(11) . ?
Zn7 O7SB 2.35(2) . ?
Zn7 O1_11 1.977(15) . ?
Zn8A O2_10 1.984(16) 3 ?
Zn8A O2_11 1.838(14) . ?
Zn8A O2_12 1.720(19) 4_545 ?
Zn8A C12_12 2.59(3) 4_545 ?
Zn8B O8S 2.18(3) . ?
Zn8B O1_10 2.028(13) 3 ?
Zn8B O2_11 1.99(2) . ?
Zn8B O1_12 2.01(3) 4_545 ?
O1_1 C12_1 1.24(2) . ?
O2_1 C12_1 1.23(2) . ?
N1_1 N2_1 1.379(16) . ?
N1_1 C2_1 1.352(14) . ?
N2_1 C4_1 1.299(15) . ?
C1_1 H1A_1 0.9814 . ?
C1_1 H1B_1 0.9781 . ?
C1_1 H1C_1 0.9801 . ?
C1_1 C2_1 1.527(19) . ?
C2_1 C3_1 1.367(19) . ?
C3_1 C4_1 1.371(14) . ?
C3_1 C6_1 1.497(12) . ?
C4_1 C5_1 1.568(18) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 C7_1 1.358(18) . ?
C6_1 C11_1 1.452(19) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.35(2) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.39(3) . ?
C9_1 C10_1 1.37(2) . ?
C9_1 C12_1 1.519(18) . ?
C10_1 H10_1 0.9500 . ?
C10_1 C11_1 1.34(2) . ?
C11_1 H11_1 0.9500 . ?
O1_2 C12_2 1.39(3) . ?
O2_2 C12_2 1.27(2) . ?
N1_2 N2_2 1.388(13) . ?
N1_2 C2_2 1.298(15) . ?
N2_2 C4_2 1.334(15) . ?
C1_2 H1A_2 0.9803 . ?
C1_2 H1B_2 0.9801 . ?
C1_2 H1C_2 0.9801 . ?
C1_2 C2_2 1.404(19) . ?
C2_2 C3_2 1.410(13) . ?
C3_2 C4_2 1.402(18) . ?
C3_2 C6_2 1.424(18) . ?
C4_2 C5_2 1.453(7) . ?
C5_2 H5A_2 0.9790 . ?
C5_2 H5B_2 0.9805 . ?
C5_2 H5C_2 0.9794 . ?
C6_2 C7_2 1.458(17) . ?
C6_2 C11_2 1.404(17) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.348(17) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.43(2) . ?
C9_2 C10_2 1.28(3) . ?
C9_2 C12_2 1.44(2) . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.45(2) . ?
C11_2 H11_2 0.9500 . ?
O1_3 C12_3 1.29(2) . ?
O2_3 C12_3 1.22(3) . ?
O2_3 C23_21 1.51(12) 3_545 ?
N1_3 N2_3 1.358(13) . ?
N1_3 C2_3 1.345(16) . ?
N2_3 C4_3 1.323(19) . ?
C1_3 H1A_3 0.9805 . ?
C1_3 H1B_3 0.9809 . ?
C1_3 H1C_3 0.9796 . ?
C1_3 C2_3 1.477(15) . ?
C2_3 C3_3 1.409(16) . ?
C3_3 C4_3 1.36(2) . ?
C3_3 C6_3 1.504(17) . ?
C4_3 C5_3 1.451(18) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 C7_3 1.31(2) . ?
C6_3 C11_3 1.48(3) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.36(3) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.40(3) . ?
C9_3 C10_3 1.27(3) . ?
C9_3 C12_3 1.312(19) . ?
C10_3 H10_3 0.9500 . ?
C10_3 C11_3 1.39(4) . ?
C11_3 H11_3 0.9500 . ?
O1_4 C12_4 1.25(3) . ?
O2_4 C12_4 1.45(3) . ?
N1_4 N2_4 1.391(16) . ?
N1_4 C2_4 1.306(17) . ?
N2_4 C4_4 1.375(16) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C1_4 C2_4 1.52(2) . ?
C2_4 C3_4 1.40(2) . ?
C3_4 C4_4 1.366(19) . ?
C3_4 C6_4 1.47(2) . ?
C4_4 C5_4 1.45(2) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 C7_4 1.25(2) . ?
C6_4 C11_4 1.48(2) . ?
C7_4 H7_4 0.9500 . ?
C7_4 C8_4 1.47(3) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.26(3) . ?
C9_4 C10_4 1.416(13) . ?
C9_4 C12_4 1.401(3) . ?
C10_4 H10_4 0.9500 . ?
C10_4 C11_4 1.35(3) . ?
C11_4 H11_4 0.9500 . ?
O1_5 C12_5 1.28(3) . ?
O2_5 C12_5 1.29(3) . ?
N1_5 N2_5 1.382(14) . ?
N1_5 C2_5 1.347(16) . ?
N2_5 C4_5 1.373(15) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C1_5 C2_5 1.50(2) . ?
C2_5 C3_5 1.425(18) . ?
C3_5 C4_5 1.40(2) . ?
C3_5 C6_5 1.486(16) . ?
C4_5 C5_5 1.41(2) . ?
C5_5 H5A_5 0.9809 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9798 . ?
C6_5 C7_5 1.385(18) . ?
C6_5 C11_5 1.35(2) . ?
C7_5 H7_5 0.9500 . ?
C7_5 C8_5 1.35(2) . ?
C8_5 H8_5 0.9500 . ?
C8_5 C9_5 1.400(7) . ?
C9_5 C10_5 1.43(3) . ?
C9_5 C12_5 1.52(2) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.38(2) . ?
C11_5 H11_5 0.9500 . ?
O1_6 C12_6 1.303(4) . ?
O2_6 C12_6 1.311(16) . ?
N1_6 N2_6 1.339(16) . ?
N1_6 C2_6 1.359(17) . ?
N2_6 C4_6 1.218(18) . ?
C1_6 H1A_6 0.9794 . ?
C1_6 H1B_6 0.9830 . ?
C1_6 H1C_6 0.9807 . ?
C1_6 C2_6 1.48(3) . ?
C2_6 C3_6 1.37(3) . ?
C3_6 C4_6 1.40(2) . ?
C3_6 C6_6 1.49(3) . ?
C4_6 C5_6 1.57(2) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 C7_6 1.19(3) . ?
C6_6 C11_6 1.25(3) . ?
C7_6 H7_6 0.9500 . ?
C7_6 C8_6 1.44(3) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C9_6 1.53(3) . ?
C9_6 C10_6 1.32(3) . ?
C9_6 C12_6 1.3603(13) . ?
C10_6 H10_6 0.9500 . ?
C10_6 C11_6 1.43(4) . ?
C11_6 H11_6 0.9500 . ?
O1_7 C12_7 1.25(3) . ?
O2_7 C12_7 1.39(3) . ?
N1_7 N2_7 1.385(16) . ?
N1_7 C2_7 1.374(14) . ?
N2_7 C4_7 1.390(16) . ?
C1_7 H1A_7 0.9790 . ?
C1_7 H1B_7 0.9797 . ?
C1_7 H1C_7 0.9795 . ?
C1_7 C2_7 1.406(13) . ?
C2_7 C3_7 1.43(2) . ?
C3_7 C4_7 1.39(2) . ?
C3_7 C6_7 1.46(2) . ?
C4_7 C5_7 1.45(3) . ?
C5_7 H5A_7 0.9627 . ?
C5_7 H5B_7 1.0018 . ?
C5_7 H5C_7 1.0057 . ?
C6_7 C7_7 1.36(2) . ?
C6_7 C11_7 1.394(7) . ?
C7_7 H7_7 0.9500 . ?
C7_7 C8_7 1.40(3) . ?
C8_7 H8_7 0.9500 . ?
C8_7 C9_7 1.373(13) . ?
C9_7 C10_7 1.33(3) . ?
C9_7 C12_7 1.48(3) . ?
C10_7 H10_7 0.9500 . ?
C10_7 C11_7 1.29(3) . ?
C11_7 H11_7 0.9500 . ?
O1_8 C12_8 1.40(4) . ?
O2_8 C12_8 1.21(3) . ?
N1_8 N2_8 1.395(13) . ?
N1_8 C2_8 1.375(13) . ?
N2_8 C4_8 1.338(13) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C1_8 C2_8 1.520(16) . ?
C2_8 C3_8 1.359(16) . ?
C3_8 C4_8 1.433(18) . ?
C3_8 C6_8 1.465(13) . ?
C4_8 C5_8 1.487(17) . ?
C5_8 H5A_8 0.9800 . ?
C5_8 H5B_8 0.9800 . ?
C5_8 H5C_8 0.9800 . ?
C6_8 C7_8 1.43(2) . ?
C6_8 C11_8 1.427(16) . ?
C7_8 H7_8 0.9500 . ?
C7_8 C8_8 1.35(2) . ?
C8_8 H8_8 0.9500 . ?
C8_8 C9_8 1.39(4) . ?
C9_8 C10_8 1.23(4) . ?
C9_8 C12_8 1.43(2) . ?
C10_8 H10_8 0.9500 . ?
C10_8 C11_8 1.39(2) . ?
C11_8 H11_8 0.9500 . ?
O1_9 C12_9 1.46(2) . ?
O2_9 C12_9 1.25(2) . ?
N1_9 N2_9 1.312(15) . ?
N1_9 C2_9 1.31(2) . ?
N2_9 C4_9 1.366(18) . ?
C1_9 H1A_9 0.9816 . ?
C1_9 H1B_9 0.9795 . ?
C1_9 H1C_9 0.9801 . ?
C1_9 C2_9 1.47(2) . ?
C2_9 C3_9 1.38(3) . ?
C3_9 C4_9 1.414(17) . ?
C3_9 C6_9 1.55(2) . ?
C4_9 C5_9 1.484(18) . ?
C5_9 H5A_9 0.9775 . ?
C5_9 H5B_9 0.9810 . ?
C5_9 H5C_9 0.9802 . ?
C6_9 C7_9 1.37(2) . ?
C6_9 C11_9 1.37(2) . ?
C7_9 H7_9 0.9500 . ?
C7_9 C8_9 1.415(13) . ?
C8_9 H8_9 0.9500 . ?
C8_9 C9_9 1.41(2) . ?
C9_9 C10_9 1.36(2) . ?
C9_9 C12_9 1.428(13) . ?
C10_9 H10_9 0.9500 . ?
C10_9 C11_9 1.35(3) . ?
C11_9 H11_9 0.9500 . ?
O1_10 C12_10 1.352(15) . ?
O2_10 C12_10 1.286(16) . ?
N1_10 N2_10 1.373(12) . ?
N1_10 C2_10 1.376(16) . ?
N2_10 C4_10 1.375(15) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C1_10 C2_10 1.467(14) . ?
C2_10 C3_10 1.38(2) . ?
C3_10 C4_10 1.398(17) . ?
C3_10 C6_10 1.51(2) . ?
C4_10 C5_10 1.475(17) . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C6_10 C7_10 1.410(10) . ?
C6_10 C11_10 1.437(16) . ?
C7_10 H7_10 0.9500 . ?
C7_10 C8_10 1.437(16) . ?
C8_10 H8_10 0.9500 . ?
C8_10 C9_10 1.409(13) . ?
C9_10 C10_10 1.400(6) . ?
C9_10 C12_10 1.269(17) . ?
C10_10 H10_10 0.9500 . ?
C10_10 C11_10 1.412(15) . ?
C11_10 H11_10 0.9500 . ?
O1_11 C12_11 1.15(3) . ?
O2_11 C12_11 1.44(3) . ?
N1_11 N2_11 1.378(14) . ?
N1_11 C2_11 1.320(15) . ?
N2_11 C4_11 1.386(16) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C1_11 C2_11 1.482(17) . ?
C2_11 C3_11 1.398(17) . ?
C3_11 C4_11 1.451(18) . ?
C3_11 C6_11 1.439(14) . ?
C4_11 C5_11 1.45(2) . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C6_11 C7_11 1.508(17) . ?
C6_11 C11_11 1.371(16) . ?
C7_11 H7_11 0.9500 . ?
C7_11 C8_11 1.39(2) . ?
C8_11 H8_11 0.9500 . ?
C8_11 C9_11 1.49(3) . ?
C9_11 C10_11 1.35(3) . ?
C9_11 C12_11 1.53(3) . ?
C10_11 H10_11 0.9500 . ?
C10_11 C11_11 1.42(2) . ?
C11_11 H11_11 0.9500 . ?
O1_12 C12_12 1.30(2) . ?
O2_12 C12_12 1.26(2) . ?
N1_12 N2_12 1.356(15) . ?
N1_12 C2_12 1.352(15) . ?
N2_12 C4_12 1.359(15) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C1_12 C2_12 1.49(2) . ?
C2_12 C3_12 1.29(2) . ?
C3_12 C4_12 1.50(2) . ?
C3_12 C6_12 1.51(2) . ?
C4_12 C5_12 1.49(2) . ?
C5_12 H5A_12 0.9799 . ?
C5_12 H5B_12 0.9812 . ?
C5_12 H5C_12 0.9800 . ?
C6_12 C7_12 1.43(3) . ?
C6_12 C11_12 1.19(3) . ?
C7_12 H7_12 0.9500 . ?
C7_12 C8_12 1.26(4) . ?
C8_12 H8_12 0.9500 . ?
C8_12 C9_12 1.50(2) . ?
C9_12 C10_12 1.29(4) . ?
C9_12 C12_12 1.401(4) . ?
C10_12 H10_12 0.9500 . ?
C10_12 C11_12 1.46(2) . ?
C11_12 H11_12 0.9500 . ?
O21_21 C21_21 1.17(3) . ?
N21_21 C21_21 1.39(2) . ?
N21_21 C22_21 1.48(3) . ?
N21_21 C23_21 1.49(3) . ?
O21_22 C21_22 1.203(17) . ?
N21_22 C21_22 1.321(19) . ?
N21_22 C22_22 1.42(2) . ?
N21_22 C23_22 1.445(14) . ?
C21_22 H21_22 0.9500 . ?
C22_22 H22A_22 0.9800 . ?
C22_22 H22B_22 0.9800 . ?
C22_22 H22C_22 0.9800 . ?
C23_22 H23A_22 0.9800 . ?
C23_22 H23B_22 0.9800 . ?
C23_22 H23C_22 0.9800 . ?
O21_23 C21_23 1.25(2) . ?
N21_23 C21_23 1.391(18) . ?
N21_23 C22_23 1.39(2) . ?
N21_23 C23_23 1.493(18) . ?
C21_23 H21_23 0.9621 . ?
C22_23 H22A_23 0.9800 . ?
C22_23 H22B_23 0.9800 . ?
C22_23 H22C_23 0.9800 . ?
C23_23 H23A_23 0.9800 . ?
C23_23 H23B_23 0.9800 . ?
C23_23 H23C_23 0.9800 . ?
O21_24 C21_24 1.16(2) . ?
N21_24 C21_24 1.35(2) . ?
N21_24 C22_24 1.483(18) . ?
N21_24 C23_24 1.41(2) . ?
C21_24 H21_24 0.9500 . ?
C22_24 H22A_24 0.9800 . ?
C22_24 H22B_24 0.9800 . ?
C22_24 H22C_24 0.9800 . ?
C23_24 H23A_24 0.9800 . ?
C23_24 H23B_24 0.9800 . ?
C23_24 H23C_24 0.9800 . ?

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
N1_1 Cu11 N2_3 174.8(5) . . ?
N2_1 Cu12 N1_2 178.6(4) . . ?
N2_2 Cu13 Cu22 95.5(2) . . ?
N2_2 Cu13 N1_3 176.9(3) . . ?
N1_3 Cu13 Cu22 87.6(2) . . ?
N1_4 Cu21 N1_6 178.2(5) . . ?
N2_4 Cu22 Cu13 88.7(2) . . ?
N2_4 Cu22 N2_5 172.4(3) . . ?
N2_5 Cu22 Cu13 98.9(2) . . ?
N1_5 Cu23 N2_6 179.2(5) . . ?
N1_7 Cu31 N1_9 177.7(5) . . ?
N2_7 Cu32 N1_8 175.1(4) . . ?
N2_8 Cu33 N2_9 179.3(4) . . ?
N1_10 Cu41 N1_12 178.1(4) . . ?
N2_10 Cu42 N1_11 175.0(3) . . ?
N2_11 Cu43 N2_12 179.4(4) . . ?
Zn4 O1 Zn8A 177.1(8) . . ?
Zn5 O1 Zn4 99.0(10) . . ?
Zn5 O1 Zn6 114.9(6) . . ?
Zn5 O1 Zn7 124.7(7) . . ?
Zn5 O1 Zn8A 78.1(7) . . ?
Zn6 O1 Zn4 96.6(8) . . ?
Zn6 O1 Zn7 115.0(8) . . ?
Zn6 O1 Zn8A 85.0(8) . . ?
Zn7 O1 Zn4 97.8(8) . . ?
Zn7 O1 Zn8A 83.8(8) . . ?
O2_1 Zn1 O1_3 100.0(8) . 3_445 ?
O2_1 Zn1 O21B_23 91.9(18) . . ?
O2_1 Zn1 O21_23 116.9(12) . . ?
O2_2 Zn1 O2_1 120.2(8) 4_424 . ?
O2_2 Zn1 O1_3 124.1(8) 4_424 3_445 ?
O2_2 Zn1 O21B_23 102.7(16) 4_424 . ?
O2_2 Zn1 O21_23 95.3(12) 4_424 . ?
O1_3 Zn1 O21B_23 113.8(17) 3_445 . ?
O1_3 Zn1 O21_23 99.4(13) 3_445 . ?
O1_1 Zn2 O1_9 176.5(6) . 3_445 ?
O1_2 Zn2 O1_1 96.6(7) 4_424 . ?
O1_2 Zn2 O1_9 85.9(5) 4_424 3_445 ?
O1_2 Zn2 O21_22 91.2(6) 4_424 . ?
O1_2 Zn2 O21_24 93.2(7) 4_424 . ?
O2_7 Zn2 O1_1 88.1(9) . . ?
O2_7 Zn2 O1_2 173.3(9) . 4_424 ?
O2_7 Zn2 O1_9 89.6(8) . 3_445 ?
O2_7 Zn2 O21_22 93.8(7) . . ?
O2_7 Zn2 O21_24 81.9(9) . . ?
O21_22 Zn2 O1_1 87.2(5) . . ?
O21_22 Zn2 O1_9 90.4(4) . 3_445 ?
O21_24 Zn2 O1_1 91.8(7) . . ?
O21_24 Zn2 O1_9 90.4(7) . 3_445 ?
O21_24 Zn2 O21_22 175.6(8) . . ?
O1_7 Zn3 O1_8 137.7(11) . 4_434 ?
O1_7 Zn3 O2_8 89.1(10) . 4_434 ?
O1_7 Zn3 C12_8 114.9(11) . 4_434 ?
O1_7 Zn3 O21_21 112.7(15) . . ?
O1_8 Zn3 C12_8 32.9(9) 4_434 4_434 ?
O2_8 Zn3 O1_8 60.4(6) 4_434 4_434 ?
O2_8 Zn3 C12_8 28.0(8) 4_434 4_434 ?
O2_9 Zn3 O1_7 111.1(7) 3_445 . ?
O2_9 Zn3 O1_8 95.4(9) 3_445 4_434 ?
O2_9 Zn3 O2_8 155.8(10) 3_445 4_434 ?
O2_9 Zn3 C12_8 128.1(10) 3_445 4_434 ?
O2_9 Zn3 O21_21 87.0(14) 3_445 . ?
O21_21 Zn3 O1_8 100.7(16) . 4_434 ?
O21_21 Zn3 O2_8 97.8(17) . 4_434 ?
O21_21 Zn3 C12_8 96.3(16) . 4_434 ?
O1 Zn4 Zn5 36.5(4) . . ?
O1 Zn4 Zn6 37.9(4) . . ?
O1 Zn4 Zn7 37.7(3) . . ?
Zn5 Zn4 Zn7 65.32(13) . . ?
Zn6 Zn4 Zn5 61.92(12) . . ?
Zn6 Zn4 Zn7 62.77(14) . . ?
O1_4 Zn4 O1 98.1(9) 3 . ?
O1_4 Zn4 Zn5 76.7(9) 3 . ?
O1_4 Zn4 Zn6 80.1(6) 3 . ?
O1_4 Zn4 Zn7 135.8(8) 3 . ?
O1_4 Zn4 O2_5 114.2(7) 3 . ?
O2_5 Zn4 O1 97.9(7) . . ?
O2_5 Zn4 Zn5 80.3(5) . . ?
O2_5 Zn4 Zn6 135.8(7) . . ?
O2_5 Zn4 Zn7 81.8(7) . . ?
O2_6 Zn4 O1 101.8(8) 4_535 . ?
O2_6 Zn4 Zn5 138.1(7) 4_535 . ?
O2_6 Zn4 Zn6 86.5(5) 4_535 . ?
O2_6 Zn4 Zn7 76.3(8) 4_535 . ?
O2_6 Zn4 O1_4 126.8(11) 4_535 3 ?
O2_6 Zn4 O2_5 111.1(8) 4_535 . ?
O1 Zn5 Zn4 44.5(8) . . ?
O1 Zn5 Zn6 32.9(4) . . ?
O1 Zn5 O5S 137.3(10) . . ?
O1 Zn5 Zn8A 59.9(8) . . ?
O1 Zn5 O1_5 106.9(7) . . ?
O1 Zn5 O2_10 77.7(7) . 3 ?
Zn4 Zn5 Zn6 58.51(11) . . ?
O5S Zn5 Zn4 123.2(14) . . ?
O5S Zn5 Zn6 104.7(9) . . ?
O5S Zn5 Zn8A 110.0(15) . . ?
O5S Zn5 O1_5 108.1(12) . . ?
O5S Zn5 O2_10 70.7(13) . 3 ?
Zn8A Zn5 Zn4 104.4(2) . . ?
Zn8A Zn5 Zn6 59.1(2) . . ?
O1_5 Zn5 Zn4 77.6(6) . . ?
O1_5 Zn5 Zn6 134.8(5) . . ?
O1_5 Zn5 Zn8A 131.5(7) . . ?
O1_5 Zn5 O2_10 172.3(8) . 3 ?
O2_10 Zn5 Zn4 109.6(3) 3 . ?
O2_10 Zn5 Zn6 51.7(2) 3 . ?
O2_10 Zn5 Zn8A 45.1(4) 3 . ?
O1 Zn6 Zn4 45.5(7) . . ?
O1 Zn6 Zn5 32.3(4) . . ?
O1 Zn6 Zn7 32.7(4) . . ?
O1 Zn6 O6S 168.2(15) . . ?
O1 Zn6 Zn8A 55.0(7) . . ?
O1 Zn6 O2_4 103.6(8) . 3 ?
O1 Zn6 O1_6 98.6(7) . 4_535 ?
Zn4 Zn6 Zn5 59.57(13) . . ?
Zn4 Zn6 Zn7 59.23(17) . . ?
Zn5 Zn6 Zn7 63.25(11) . . ?
O6S Zn6 Zn4 146.1(13) . . ?
O6S Zn6 Zn5 141.5(13) . . ?
O6S Zn6 Zn7 145.3(13) . . ?
O6S Zn6 Zn8A 113.3(13) . . ?
O6S Zn6 O1_6 90.9(14) . 4_535 ?
Zn8A Zn6 Zn4 100.46(19) . . ?
Zn8A Zn6 Zn5 53.0(2) . . ?
Zn8A Zn6 Zn7 56.36(19) . . ?
O2_4 Zn6 Zn4 77.1(6) 3 . ?
O2_4 Zn6 Zn5 81.1(6) 3 . ?
O2_4 Zn6 Zn7 133.1(5) 3 . ?
O2_4 Zn6 O6S 81.3(13) 3 . ?
O2_4 Zn6 Zn8A 123.4(8) 3 . ?
O2_4 Zn6 O1_6 101.2(10) 3 4_535 ?
O1_6 Zn6 Zn4 68.4(5) 4_535 . ?
O1_6 Zn6 Zn5 126.0(5) 4_535 . ?
O1_6 Zn6 Zn7 79.2(5) 4_535 . ?
O1_6 Zn6 Zn8A 131.0(6) 4_535 . ?
O1 Zn7 Zn4 44.6(7) . . ?
O1 Zn7 Zn6 32.3(5) . . ?
O1 Zn7 O7SA 135.0(15) . . ?
O1 Zn7 Zn8A 55.5(7) . . ?
O1 Zn7 O7SB 148.6(12) . . ?
O1 Zn7 O1_11 105.9(7) . . ?
Zn4 Zn7 Zn6 58.00(12) . . ?
O7SA Zn7 Zn4 91.7(13) . . ?
O7SA Zn7 Zn6 141.0(11) . . ?
O7SA Zn7 Zn8A 161.6(9) . . ?
O7SA Zn7 O7SB 73.5(15) . . ?
Zn8A Zn7 Zn4 100.0(2) . . ?
Zn8A Zn7 Zn6 57.0(2) . . ?
O7SB Zn7 Zn4 148.9(9) . . ?
O7SB Zn7 Zn6 119.0(9) . . ?
O7SB Zn7 Zn8A 101.9(9) . . ?
O1_11 Zn7 Zn4 118.2(9) . . ?
O1_11 Zn7 Zn6 130.7(5) . . ?
O1_11 Zn7 O7SA 83.6(10) . . ?
O1_11 Zn7 Zn8A 78.4(6) . . ?
O1_11 Zn7 O7SB 87.7(12) . . ?
O1 Zn8A Zn5 42.0(4) . . ?
O1 Zn8A Zn6 40.0(4) . . ?
O1 Zn8A Zn7 40.8(3) . . ?
O1 Zn8A C12_12 112.0(8) . 4_545 ?
Zn5 Zn8A Zn6 67.9(3) . . ?
Zn5 Zn8A Zn7 72.7(3) . . ?
Zn7 Zn8A Zn6 66.6(2) . . ?
O2_10 Zn8A O1 77.8(6) 3 . ?
O2_10 Zn8A Zn5 62.3(4) 3 . ?
O2_10 Zn8A Zn6 58.5(4) 3 . ?
O2_10 Zn8A Zn7 118.1(6) 3 . ?
O2_10 Zn8A C12_12 111.5(10) 3 4_545 ?
O2_11 Zn8A O1 100.0(9) . . ?
O2_11 Zn8A Zn5 75.4(8) . . ?
O2_11 Zn8A Zn6 139.4(10) . . ?
O2_11 Zn8A Zn7 86.6(7) . . ?
O2_11 Zn8A O2_10 117.8(7) . 3 ?
O2_11 Zn8A C12_12 125.5(12) . 4_545 ?
O2_12 Zn8A O1 87.1(11) 4_545 . ?
O2_12 Zn8A Zn5 128.7(11) 4_545 . ?
O2_12 Zn8A Zn6 66.5(10) 4_545 . ?
O2_12 Zn8A Zn7 68.6(10) 4_545 . ?
O2_12 Zn8A O2_10 109.6(9) 4_545 3 ?
O2_12 Zn8A O2_11 132.4(11) 4_545 . ?
O2_12 Zn8A C12_12 24.9(9) 4_545 4_545 ?
C12_12 Zn8A Zn5 152.8(8) 4_545 . ?
C12_12 Zn8A Zn6 86.1(8) 4_545 . ?
C12_12 Zn8A Zn7 90.1(7) 4_545 . ?
O1_10 Zn8B O8S 105.1(18) 3 . ?
O2_11 Zn8B O8S 95.7(10) . . ?
O2_11 Zn8B O1_10 106.3(6) . 3 ?
O2_11 Zn8B O1_12 141.6(9) . 4_545 ?
O1_12 Zn8B O8S 95.4(17) 4_545 . ?
O1_12 Zn8B O1_10 106.0(8) 4_545 3 ?
C12_1 O1_1 Zn2 138.4(12) . . ?
C12_1 O2_1 Zn1 131.6(14) . . ?
N2_1 N1_1 Cu11 119.4(7) . . ?
C2_1 N1_1 Cu11 134.1(10) . . ?
C2_1 N1_1 N2_1 106.3(10) . . ?
N1_1 N2_1 Cu12 118.1(8) . . ?
C4_1 N2_1 Cu12 135.7(10) . . ?
C4_1 N2_1 N1_1 106.2(9) . . ?
H1A_1 C1_1 H1B_1 109.7 . . ?
H1A_1 C1_1 H1C_1 109.4 . . ?
H1B_1 C1_1 H1C_1 109.6 . . ?
C2_1 C1_1 H1A_1 109.1 . . ?
C2_1 C1_1 H1B_1 109.8 . . ?
C2_1 C1_1 H1C_1 109.3 . . ?
N1_1 C2_1 C1_1 116.6(12) . . ?
N1_1 C2_1 C3_1 111.5(12) . . ?
C3_1 C2_1 C1_1 131.5(10) . . ?
C2_1 C3_1 C4_1 101.7(9) . . ?
C2_1 C3_1 C6_1 123.7(10) . . ?
C4_1 C3_1 C6_1 134.6(11) . . ?
N2_1 C4_1 C3_1 114.2(11) . . ?
N2_1 C4_1 C5_1 120.8(10) . . ?
C3_1 C4_1 C5_1 124.9(9) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C7_1 C6_1 C3_1 124.2(12) . . ?
C7_1 C6_1 C11_1 117.1(10) . . ?
C11_1 C6_1 C3_1 118.6(10) . . ?
C6_1 C7_1 H7_1 118.3 . . ?
C8_1 C7_1 C6_1 123.4(14) . . ?
C8_1 C7_1 H7_1 118.3 . . ?
C7_1 C8_1 H8_1 121.2 . . ?
C7_1 C8_1 C9_1 117.5(13) . . ?
C9_1 C8_1 H8_1 121.2 . . ?
C8_1 C9_1 C12_1 117.1(15) . . ?
C10_1 C9_1 C8_1 121.9(13) . . ?
C10_1 C9_1 C12_1 120.6(17) . . ?
C9_1 C10_1 H10_1 120.2 . . ?
C11_1 C10_1 C9_1 119.7(15) . . ?
C11_1 C10_1 H10_1 120.2 . . ?
C6_1 C11_1 H11_1 120.1 . . ?
C10_1 C11_1 C6_1 119.8(12) . . ?
C10_1 C11_1 H11_1 120.1 . . ?
O1_1 C12_1 C9_1 121.2(19) . . ?
O2_1 C12_1 O1_1 121.4(15) . . ?
O2_1 C12_1 C9_1 116.8(16) . . ?
C12_2 O1_2 Zn2 130.3(11) . 4_525 ?
C12_2 O2_2 Zn1 118.3(15) . 4_525 ?
N2_2 N1_2 Cu12 119.2(7) . . ?
C2_2 N1_2 Cu12 131.3(7) . . ?
C2_2 N1_2 N2_2 109.5(8) . . ?
N1_2 N2_2 Cu13 122.7(6) . . ?
C4_2 N2_2 Cu13 129.4(7) . . ?
C4_2 N2_2 N1_2 107.8(9) . . ?
H1A_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1C_2 109.4 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.1 . . ?
C2_2 C1_2 H1B_2 109.8 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
N1_2 C2_2 C1_2 122.7(9) . . ?
N1_2 C2_2 C3_2 109.1(11) . . ?
C1_2 C2_2 C3_2 128.2(11) . . ?
C2_2 C3_2 C6_2 127.5(11) . . ?
C4_2 C3_2 C2_2 104.9(10) . . ?
C4_2 C3_2 C6_2 127.5(9) . . ?
N2_2 C4_2 C3_2 108.6(8) . . ?
N2_2 C4_2 C5_2 121.7(12) . . ?
C3_2 C4_2 C5_2 129.5(12) . . ?
C4_2 C5_2 H5A_2 106.8 . . ?
C4_2 C5_2 H5B_2 114.7 . . ?
C4_2 C5_2 H5C_2 106.9 . . ?
H5A_2 C5_2 H5B_2 109.4 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C3_2 C6_2 C7_2 122.4(9) . . ?
C11_2 C6_2 C3_2 123.8(12) . . ?
C11_2 C6_2 C7_2 113.7(13) . . ?
C6_2 C7_2 H7_2 118.1 . . ?
C8_2 C7_2 C6_2 123.8(12) . . ?
C8_2 C7_2 H7_2 118.1 . . ?
C7_2 C8_2 H8_2 121.9 . . ?
C7_2 C8_2 C9_2 116.2(15) . . ?
C9_2 C8_2 H8_2 121.9 . . ?
C8_2 C9_2 C12_2 116.4(19) . . ?
C10_2 C9_2 C8_2 125.0(15) . . ?
C10_2 C9_2 C12_2 117.6(17) . . ?
C9_2 C10_2 H10_2 121.2 . . ?
C9_2 C10_2 C11_2 117.6(15) . . ?
C11_2 C10_2 H10_2 121.2 . . ?
C6_2 C11_2 C10_2 122.1(17) . . ?
C6_2 C11_2 H11_2 119.0 . . ?
C10_2 C11_2 H11_2 119.0 . . ?
O1_2 C12_2 C9_2 118.3(16) . . ?
O2_2 C12_2 O1_2 120.5(17) . . ?
O2_2 C12_2 C9_2 121(2) . . ?
C12_3 O1_3 Zn1 117(2) . 3 ?
C12_3 O2_3 C23_21 134(5) . 3_545 ?
N2_3 N1_3 Cu13 116.6(8) . . ?
C2_3 N1_3 Cu13 135.1(7) . . ?
C2_3 N1_3 N2_3 108.2(10) . . ?
N1_3 N2_3 Cu11 121.0(10) . . ?
C4_3 N2_3 Cu11 130.6(10) . . ?
C4_3 N2_3 N1_3 108.4(11) . . ?
H1A_3 C1_3 H1B_3 109.6 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.4 . . ?
C2_3 C1_3 H1A_3 111.0 . . ?
C2_3 C1_3 H1B_3 116.1 . . ?
C2_3 C1_3 H1C_3 100.9 . . ?
N1_3 C2_3 C1_3 120.5(12) . . ?
N1_3 C2_3 C3_3 107.9(9) . . ?
C3_3 C2_3 C1_3 131.5(12) . . ?
C2_3 C3_3 C6_3 125.9(11) . . ?
C4_3 C3_3 C2_3 105.0(10) . . ?
C4_3 C3_3 C6_3 129.1(11) . . ?
N2_3 C4_3 C3_3 110.4(11) . . ?
N2_3 C4_3 C5_3 118.1(15) . . ?
C3_3 C4_3 C5_3 131.3(15) . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C7_3 C6_3 C3_3 125.8(15) . . ?
C7_3 C6_3 C11_3 121.1(17) . . ?
C11_3 C6_3 C3_3 113.1(14) . . ?
C6_3 C7_3 H7_3 121.7 . . ?
C6_3 C7_3 C8_3 116.7(18) . . ?
C8_3 C7_3 H7_3 121.7 . . ?
C7_3 C8_3 H8_3 116.9 . . ?
C7_3 C8_3 C9_3 126.3(19) . . ?
C9_3 C8_3 H8_3 116.9 . . ?
C10_3 C9_3 C8_3 114(2) . . ?
C10_3 C9_3 C12_3 124(2) . . ?
C12_3 C9_3 C8_3 121(2) . . ?
C9_3 C10_3 H10_3 116.5 . . ?
C9_3 C10_3 C11_3 127(2) . . ?
C11_3 C10_3 H10_3 116.5 . . ?
C6_3 C11_3 H11_3 123.0 . . ?
C10_3 C11_3 C6_3 114.0(17) . . ?
C10_3 C11_3 H11_3 123.0 . . ?
O1_3 C12_3 C9_3 122(3) . . ?
O2_3 C12_3 O1_3 110(2) . . ?
O2_3 C12_3 C9_3 128(3) . . ?
C12_4 O1_4 Zn4 135.7(18) . 3_445 ?
C12_4 O2_4 Zn6 133.4(11) . 3_445 ?
N2_4 N1_4 Cu21 118.3(8) . . ?
C2_4 N1_4 Cu21 134.1(11) . . ?
C2_4 N1_4 N2_4 106.4(11) . . ?
N1_4 N2_4 Cu22 118.9(8) . . ?
C4_4 N2_4 Cu22 130.8(9) . . ?
C4_4 N2_4 N1_4 110.3(11) . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
N1_4 C2_4 C1_4 117.2(14) . . ?
N1_4 C2_4 C3_4 110.0(13) . . ?
C3_4 C2_4 C1_4 132.7(11) . . ?
C2_4 C3_4 C6_4 123.9(13) . . ?
C4_4 C3_4 C2_4 108.0(11) . . ?
C4_4 C3_4 C6_4 128.1(13) . . ?
N2_4 C4_4 C5_4 122.2(13) . . ?
C3_4 C4_4 N2_4 105.2(12) . . ?
C3_4 C4_4 C5_4 132.6(13) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C3_4 C6_4 C11_4 119.0(12) . . ?
C7_4 C6_4 C3_4 129.6(17) . . ?
C7_4 C6_4 C11_4 111.1(16) . . ?
C6_4 C7_4 H7_4 116.2 . . ?
C6_4 C7_4 C8_4 128(2) . . ?
C8_4 C7_4 H7_4 116.2 . . ?
C7_4 C8_4 H8_4 122.3 . . ?
C9_4 C8_4 C7_4 115.3(17) . . ?
C9_4 C8_4 H8_4 122.3 . . ?
C8_4 C9_4 C10_4 126.5(17) . . ?
C8_4 C9_4 C12_4 111.2(17) . . ?
C12_4 C9_4 C10_4 122.1(18) . . ?
C9_4 C10_4 H10_4 123.8 . . ?
C11_4 C10_4 C9_4 112.5(16) . . ?
C11_4 C10_4 H10_4 123.8 . . ?
C6_4 C11_4 H11_4 116.7 . . ?
C10_4 C11_4 C6_4 126.6(13) . . ?
C10_4 C11_4 H11_4 116.7 . . ?
O1_4 C12_4 O2_4 112.6(16) . . ?
O1_4 C12_4 C9_4 130(2) . . ?
C9_4 C12_4 O2_4 117.6(19) . . ?
C12_5 O1_5 Zn5 127.5(12) . . ?
C12_5 O2_5 Zn4 121.6(12) . . ?
N2_5 N1_5 Cu23 119.9(7) . . ?
C2_5 N1_5 Cu23 132.1(9) . . ?
C2_5 N1_5 N2_5 107.9(9) . . ?
N1_5 N2_5 Cu22 119.9(6) . . ?
C4_5 N2_5 Cu22 127.2(9) . . ?
C4_5 N2_5 N1_5 110.5(10) . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
N1_5 C2_5 C1_5 119.0(12) . . ?
N1_5 C2_5 C3_5 108.2(11) . . ?
C3_5 C2_5 C1_5 132.7(12) . . ?
C2_5 C3_5 C6_5 123.2(12) . . ?
C4_5 C3_5 C2_5 107.2(10) . . ?
C4_5 C3_5 C6_5 129.3(13) . . ?
N2_5 C4_5 C3_5 106.1(12) . . ?
N2_5 C4_5 C5_5 122.9(13) . . ?
C3_5 C4_5 C5_5 131.1(12) . . ?
C4_5 C5_5 H5A_5 110.1 . . ?
C4_5 C5_5 H5B_5 108.6 . . ?
C4_5 C5_5 H5C_5 109.7 . . ?
H5A_5 C5_5 H5B_5 109.4 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C7_5 C6_5 C3_5 118.9(12) . . ?
C11_5 C6_5 C3_5 119.5(12) . . ?
C11_5 C6_5 C7_5 121.6(13) . . ?
C6_5 C7_5 H7_5 118.9 . . ?
C8_5 C7_5 C6_5 122.2(16) . . ?
C8_5 C7_5 H7_5 118.9 . . ?
C7_5 C8_5 H8_5 121.8 . . ?
C7_5 C8_5 C9_5 116.4(16) . . ?
C9_5 C8_5 H8_5 121.8 . . ?
C8_5 C9_5 C10_5 121.4(16) . . ?
C8_5 C9_5 C12_5 118.2(19) . . ?
C10_5 C9_5 C12_5 120.3(17) . . ?
C9_5 C10_5 H10_5 120.6 . . ?
C11_5 C10_5 C9_5 118.8(17) . . ?
C11_5 C10_5 H10_5 120.6 . . ?
C6_5 C11_5 C10_5 118.7(17) . . ?
C6_5 C11_5 H11_5 120.6 . . ?
C10_5 C11_5 H11_5 120.6 . . ?
O1_5 C12_5 O2_5 129.9(16) . . ?
O1_5 C12_5 C9_5 112.4(18) . . ?
O2_5 C12_5 C9_5 117.1(18) . . ?
C12_6 O1_6 Zn6 137.4(16) . 4_434 ?
C12_6 O2_6 Zn4 128.6(13) . 4_434 ?
N2_6 N1_6 Cu21 123.8(8) . . ?
N2_6 N1_6 C2_6 107.8(14) . . ?
C2_6 N1_6 Cu21 127.9(13) . . ?
N1_6 N2_6 Cu23 115.3(9) . . ?
C4_6 N2_6 Cu23 134.8(11) . . ?
C4_6 N2_6 N1_6 109.6(11) . . ?
H1A_6 C1_6 H1B_6 109.4 . . ?
H1A_6 C1_6 H1C_6 109.4 . . ?
H1B_6 C1_6 H1C_6 109.2 . . ?
C2_6 C1_6 H1A_6 107.4 . . ?
C2_6 C1_6 H1B_6 110.2 . . ?
C2_6 C1_6 H1C_6 111.3 . . ?
N1_6 C2_6 C1_6 118(2) . . ?
N1_6 C2_6 C3_6 107.4(17) . . ?
C3_6 C2_6 C1_6 134.5(15) . . ?
C2_6 C3_6 C4_6 102.8(15) . . ?
C2_6 C3_6 C6_6 124.8(18) . . ?
C4_6 C3_6 C6_6 132(2) . . ?
N2_6 C4_6 C3_6 112.1(16) . . ?
N2_6 C4_6 C5_6 122.5(12) . . ?
C3_6 C4_6 C5_6 125.2(14) . . ?
C4_6 C5_6 H5A_6 109.5 . . ?
C4_6 C5_6 H5B_6 109.5 . . ?
C4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C7_6 C6_6 C3_6 117(2) . . ?
C7_6 C6_6 C11_6 122(3) . . ?
C11_6 C6_6 C3_6 120(2) . . ?
C6_6 C7_6 H7_6 115.6 . . ?
C6_6 C7_6 C8_6 129(3) . . ?
C8_6 C7_6 H7_6 115.6 . . ?
C7_6 C8_6 H8_6 123.6 . . ?
C7_6 C8_6 C9_6 113(2) . . ?
C9_6 C8_6 H8_6 123.6 . . ?
C10_6 C9_6 C8_6 106.8(19) . . ?
C10_6 C9_6 C12_6 124(2) . . ?
C12_6 C9_6 C8_6 129(2) . . ?
C9_6 C10_6 H10_6 115.8 . . ?
C9_6 C10_6 C11_6 128(2) . . ?
C11_6 C10_6 H10_6 115.8 . . ?
C6_6 C11_6 C10_6 116(3) . . ?
C6_6 C11_6 H11_6 122.2 . . ?
C10_6 C11_6 H11_6 122.2 . . ?
O1_6 C12_6 O2_6 110.8(17) . . ?
O1_6 C12_6 C9_6 130(2) . . ?
O2_6 C12_6 C9_6 119.5(17) . . ?
C12_7 O1_7 Zn3 135(2) . . ?
C12_7 O2_7 Zn2 136.4(15) . . ?
N2_7 N1_7 Cu31 119.1(7) . . ?
C2_7 N1_7 Cu31 131.3(11) . . ?
C2_7 N1_7 N2_7 109.5(11) . . ?
N1_7 N2_7 Cu32 120.5(8) . . ?
N1_7 N2_7 C4_7 107.0(9) . . ?
C4_7 N2_7 Cu32 131.8(9) . . ?
H1A_7 C1_7 H1B_7 109.4 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C2_7 C1_7 H1A_7 114.9 . . ?
C2_7 C1_7 H1B_7 102.6 . . ?
C2_7 C1_7 H1C_7 110.7 . . ?
N1_7 C2_7 C1_7 119.9(15) . . ?
N1_7 C2_7 C3_7 107.8(12) . . ?
C1_7 C2_7 C3_7 132.4(12) . . ?
C2_7 C3_7 C6_7 126.3(13) . . ?
C4_7 C3_7 C2_7 105.9(10) . . ?
C4_7 C3_7 C6_7 127.8(16) . . ?
N2_7 C4_7 C5_7 120.5(12) . . ?
C3_7 C4_7 N2_7 109.6(12) . . ?
C3_7 C4_7 C5_7 129.8(13) . . ?
C4_7 C5_7 H5A_7 111.4 . . ?
C4_7 C5_7 H5B_7 110.4 . . ?
C4_7 C5_7 H5C_7 111.2 . . ?
H5A_7 C5_7 H5B_7 109.1 . . ?
H5A_7 C5_7 H5C_7 108.8 . . ?
H5B_7 C5_7 H5C_7 105.8 . . ?
C7_7 C6_7 C3_7 124.8(16) . . ?
C7_7 C6_7 C11_7 114.6(16) . . ?
C11_7 C6_7 C3_7 120.6(15) . . ?
C6_7 C7_7 H7_7 119.0 . . ?
C6_7 C7_7 C8_7 122(2) . . ?
C8_7 C7_7 H7_7 119.0 . . ?
C7_7 C8_7 H8_7 121.4 . . ?
C9_7 C8_7 C7_7 117.1(17) . . ?
C9_7 C8_7 H8_7 121.4 . . ?
C8_7 C9_7 C12_7 112.0(18) . . ?
C10_7 C9_7 C8_7 120.3(18) . . ?
C10_7 C9_7 C12_7 127(2) . . ?
C9_7 C10_7 H10_7 119.6 . . ?
C11_7 C10_7 C9_7 121(2) . . ?
C11_7 C10_7 H10_7 119.6 . . ?
C6_7 C11_7 H11_7 118.0 . . ?
C10_7 C11_7 C6_7 124.0(17) . . ?
C10_7 C11_7 H11_7 118.0 . . ?
O1_7 C12_7 O2_7 121.5(18) . . ?
O1_7 C12_7 C9_7 125(2) . . ?
O2_7 C12_7 C9_7 113.9(19) . . ?
C12_8 O1_8 Zn3 84.4(16) . 4_535 ?
C12_8 O2_8 Zn3 93.1(19) . 4_535 ?
N2_8 N1_8 Cu32 118.9(7) . . ?
C2_8 N1_8 Cu32 132.3(8) . . ?
C2_8 N1_8 N2_8 108.7(9) . . ?
N1_8 N2_8 Cu33 119.6(6) . . ?
C4_8 N2_8 Cu33 133.5(9) . . ?
C4_8 N2_8 N1_8 106.8(9) . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
N1_8 C2_8 C1_8 117.3(9) . . ?
C3_8 C2_8 N1_8 109.1(10) . . ?
C3_8 C2_8 C1_8 133.5(9) . . ?
C2_8 C3_8 C4_8 105.5(8) . . ?
C2_8 C3_8 C6_8 127.8(10) . . ?
C4_8 C3_8 C6_8 126.7(10) . . ?
N2_8 C4_8 C3_8 109.8(10) . . ?
N2_8 C4_8 C5_8 120.2(12) . . ?
C3_8 C4_8 C5_8 130.0(9) . . ?
C4_8 C5_8 H5A_8 109.5 . . ?
C4_8 C5_8 H5B_8 109.5 . . ?
C4_8 C5_8 H5C_8 109.5 . . ?
H5A_8 C5_8 H5B_8 109.5 . . ?
H5A_8 C5_8 H5C_8 109.5 . . ?
H5B_8 C5_8 H5C_8 109.5 . . ?
C7_8 C6_8 C3_8 120.7(11) . . ?
C11_8 C6_8 C3_8 122.2(11) . . ?
C11_8 C6_8 C7_8 117.1(12) . . ?
C6_8 C7_8 H7_8 121.5 . . ?
C8_8 C7_8 C6_8 116.9(18) . . ?
C8_8 C7_8 H7_8 121.5 . . ?
C7_8 C8_8 H8_8 117.3 . . ?
C7_8 C8_8 C9_8 125(2) . . ?
C9_8 C8_8 H8_8 117.3 . . ?
C8_8 C9_8 C12_8 125(3) . . ?
C10_8 C9_8 C8_8 115.7(16) . . ?
C10_8 C9_8 C12_8 120(3) . . ?
C9_8 C10_8 H10_8 116.2 . . ?
C9_8 C10_8 C11_8 128(2) . . ?
C11_8 C10_8 H10_8 116.2 . . ?
C6_8 C11_8 H11_8 121.5 . . ?
C10_8 C11_8 C6_8 117.0(17) . . ?
C10_8 C11_8 H11_8 121.5 . . ?
O1_8 C12_8 Zn3 62.6(13) . 4_535 ?
O1_8 C12_8 C9_8 111(3) . . ?
O2_8 C12_8 Zn3 58.9(14) . 4_535 ?
O2_8 C12_8 O1_8 119.9(18) . . ?
O2_8 C12_8 C9_8 126(3) . . ?
C9_8 C12_8 Zn3 174(3) . 4_535 ?
C12_9 O1_9 Zn2 127.7(9) . 3 ?
C12_9 O2_9 Zn3 117.2(14) . 3 ?
N2_9 N1_9 Cu31 116.7(8) . . ?
C2_9 N1_9 Cu31 131.8(12) . . ?
C2_9 N1_9 N2_9 111.4(13) . . ?
N1_9 N2_9 Cu33 123.6(9) . . ?
N1_9 N2_9 C4_9 107.4(10) . . ?
C4_9 N2_9 Cu33 129.0(9) . . ?
H1A_9 C1_9 H1B_9 109.4 . . ?
H1A_9 C1_9 H1C_9 109.4 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C2_9 C1_9 H1A_9 110.1 . . ?
C2_9 C1_9 H1B_9 111.6 . . ?
C2_9 C1_9 H1C_9 106.8 . . ?
N1_9 C2_9 C1_9 121.4(19) . . ?
N1_9 C2_9 C3_9 109.3(15) . . ?
C3_9 C2_9 C1_9 128.9(16) . . ?
C2_9 C3_9 C4_9 103.9(12) . . ?
C2_9 C3_9 C6_9 128.1(13) . . ?
C4_9 C3_9 C6_9 128.0(13) . . ?
N2_9 C4_9 C3_9 107.9(11) . . ?
N2_9 C4_9 C5_9 122.6(12) . . ?
C3_9 C4_9 C5_9 129.5(13) . . ?
C4_9 C5_9 H5A_9 110.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 108.3 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.4 . . ?
C7_9 C6_9 C3_9 120.8(12) . . ?
C7_9 C6_9 C11_9 118.7(16) . . ?
C11_9 C6_9 C3_9 120.4(15) . . ?
C6_9 C7_9 H7_9 119.6 . . ?
C6_9 C7_9 C8_9 120.8(15) . . ?
C8_9 C7_9 H7_9 119.6 . . ?
C7_9 C8_9 H8_9 122.5 . . ?
C9_9 C8_9 C7_9 115.0(14) . . ?
C9_9 C8_9 H8_9 122.5 . . ?
C8_9 C9_9 C12_9 119.8(15) . . ?
C10_9 C9_9 C8_9 119.6(13) . . ?
C10_9 C9_9 C12_9 119.5(16) . . ?
C9_9 C10_9 H10_9 119.5 . . ?
C11_9 C10_9 C9_9 121.0(16) . . ?
C11_9 C10_9 H10_9 119.5 . . ?
C6_9 C11_9 H11_9 119.5 . . ?
C10_9 C11_9 C6_9 121.0(17) . . ?
C10_9 C11_9 H11_9 119.5 . . ?
O2_9 C12_9 O1_9 124.7(14) . . ?
O2_9 C12_9 C9_9 118.7(19) . . ?
C9_9 C12_9 O1_9 116.6(16) . . ?
C12_10 O1_10 Zn8B 114.6(10) . 3_445 ?
Zn8A O2_10 Zn5 72.6(5) 3_445 3_445 ?
C12_10 O2_10 Zn5 123.7(4) . 3_445 ?
C12_10 O2_10 Zn8A 107.8(12) . 3_445 ?
N2_10 N1_10 Cu41 118.6(7) . . ?
N2_10 N1_10 C2_10 108.8(9) . . ?
C2_10 N1_10 Cu41 132.4(7) . . ?
N1_10 N2_10 Cu42 119.8(7) . . ?
N1_10 N2_10 C4_10 108.6(9) . . ?
C4_10 N2_10 Cu42 130.6(7) . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
N1_10 C2_10 C1_10 122.7(12) . . ?
N1_10 C2_10 C3_10 107.2(9) . . ?
C3_10 C2_10 C1_10 130.1(13) . . ?
C2_10 C3_10 C4_10 108.7(13) . . ?
C2_10 C3_10 C6_10 127.6(10) . . ?
C4_10 C3_10 C6_10 123.4(13) . . ?
N2_10 C4_10 C3_10 106.8(11) . . ?
N2_10 C4_10 C5_10 123.0(10) . . ?
C3_10 C4_10 C5_10 130.2(13) . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C7_10 C6_10 C3_10 119.7(11) . . ?
C7_10 C6_10 C11_10 113.1(11) . . ?
C11_10 C6_10 C3_10 127.1(11) . . ?
C6_10 C7_10 H7_10 117.4 . . ?
C6_10 C7_10 C8_10 125.3(11) . . ?
C8_10 C7_10 H7_10 117.4 . . ?
C7_10 C8_10 H8_10 119.8 . . ?
C9_10 C8_10 C7_10 120.4(12) . . ?
C9_10 C8_10 H8_10 119.8 . . ?
C10_10 C9_10 C8_10 114.8(11) . . ?
C12_10 C9_10 C8_10 127.6(12) . . ?
C12_10 C9_10 C10_10 117.6(12) . . ?
C9_10 C10_10 H10_10 117.4 . . ?
C9_10 C10_10 C11_10 125.2(12) . . ?
C11_10 C10_10 H10_10 117.4 . . ?
C6_10 C11_10 H11_10 119.4 . . ?
C10_10 C11_10 C6_10 121.2(11) . . ?
C10_10 C11_10 H11_10 119.4 . . ?
O2_10 C12_10 O1_10 117.7(15) . . ?
C9_10 C12_10 O1_10 118.1(13) . . ?
C9_10 C12_10 O2_10 124.1(15) . . ?
C12_11 O1_11 Zn7 123.4(15) . . ?
C12_11 O2_11 Zn8A 116.3(14) . . ?
C12_11 O2_11 Zn8B 141.9(17) . . ?
N2_11 N1_11 Cu42 118.1(6) . . ?
C2_11 N1_11 Cu42 129.4(8) . . ?
C2_11 N1_11 N2_11 112.4(10) . . ?
N1_11 N2_11 Cu43 120.8(7) . . ?
N1_11 N2_11 C4_11 105.7(9) . . ?
C4_11 N2_11 Cu43 132.6(9) . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
N1_11 C2_11 C1_11 122.3(11) . . ?
N1_11 C2_11 C3_11 108.9(10) . . ?
C3_11 C2_11 C1_11 128.8(11) . . ?
C2_11 C3_11 C4_11 104.9(9) . . ?
C2_11 C3_11 C6_11 129.6(11) . . ?
C6_11 C3_11 C4_11 125.5(10) . . ?
N2_11 C4_11 C3_11 108.1(10) . . ?
N2_11 C4_11 C5_11 120.1(13) . . ?
C3_11 C4_11 C5_11 131.7(12) . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C3_11 C6_11 C7_11 119.1(10) . . ?
C11_11 C6_11 C3_11 126.5(10) . . ?
C11_11 C6_11 C7_11 114.0(10) . . ?
C6_11 C7_11 H7_11 118.8 . . ?
C8_11 C7_11 C6_11 122.4(13) . . ?
C8_11 C7_11 H7_11 118.8 . . ?
C7_11 C8_11 H8_11 122.6 . . ?
C7_11 C8_11 C9_11 114.8(16) . . ?
C9_11 C8_11 H8_11 122.6 . . ?
C8_11 C9_11 C12_11 112.4(19) . . ?
C10_11 C9_11 C8_11 123.2(16) . . ?
C10_11 C9_11 C12_11 123.4(18) . . ?
C9_11 C10_11 H10_11 121.4 . . ?
C9_11 C10_11 C11_11 117.2(14) . . ?
C11_11 C10_11 H10_11 121.4 . . ?
C6_11 C11_11 C10_11 126.2(13) . . ?
C6_11 C11_11 H11_11 116.9 . . ?
C10_11 C11_11 H11_11 116.9 . . ?
O1_11 C12_11 O2_11 131(2) . . ?
O1_11 C12_11 C9_11 120(2) . . ?
O2_11 C12_11 C9_11 106(2) . . ?
C12_12 O1_12 Zn8B 104(2) . 4_444 ?
C12_12 O2_12 Zn8A 119.9(19) . 4_444 ?
N2_12 N1_12 Cu41 120.5(7) . . ?
C2_12 N1_12 Cu41 131.6(11) . . ?
C2_12 N1_12 N2_12 107.4(11) . . ?
N1_12 N2_12 Cu43 119.5(7) . . ?
N1_12 N2_12 C4_12 109.0(10) . . ?
C4_12 N2_12 Cu43 130.9(10) . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
N1_12 C2_12 C1_12 119.1(14) . . ?
C3_12 C2_12 N1_12 113.8(14) . . ?
C3_12 C2_12 C1_12 127.1(11) . . ?
C2_12 C3_12 C4_12 104.1(11) . . ?
C2_12 C3_12 C6_12 136.7(16) . . ?
C4_12 C3_12 C6_12 119.0(15) . . ?
N2_12 C4_12 C3_12 105.6(12) . . ?
N2_12 C4_12 C5_12 122.3(13) . . ?
C5_12 C4_12 C3_12 131.9(11) . . ?
C4_12 C5_12 H5A_12 110.0 . . ?
C4_12 C5_12 H5B_12 109.0 . . ?
C4_12 C5_12 H5C_12 109.4 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
C7_12 C6_12 C3_12 116(2) . . ?
C11_12 C6_12 C3_12 134(2) . . ?
C11_12 C6_12 C7_12 110(2) . . ?
C6_12 C7_12 H7_12 120.3 . . ?
C8_12 C7_12 C6_12 119(2) . . ?
C8_12 C7_12 H7_12 120.3 . . ?
C7_12 C8_12 H8_12 116.5 . . ?
C7_12 C8_12 C9_12 127(2) . . ?
C9_12 C8_12 H8_12 116.5 . . ?
C10_12 C9_12 C8_12 112.4(19) . . ?
C10_12 C9_12 C12_12 126(3) . . ?
C12_12 C9_12 C8_12 121(3) . . ?
C9_12 C10_12 H10_12 123.1 . . ?
C9_12 C10_12 C11_12 113.8(18) . . ?
C11_12 C10_12 H10_12 123.1 . . ?
C6_12 C11_12 C10_12 137(2) . . ?
C6_12 C11_12 H11_12 111.7 . . ?
C10_12 C11_12 H11_12 111.7 . . ?
O1_12 C12_12 Zn8A 81.8(16) . 4_444 ?
O1_12 C12_12 C9_12 129(3) . . ?
O2_12 C12_12 Zn8A 35.1(12) . 4_444 ?
O2_12 C12_12 O1_12 117(2) . . ?
O2_12 C12_12 C9_12 114(3) . . ?
C9_12 C12_12 Zn8A 150(2) . 4_444 ?
C21_21 O21_21 Zn3 108(3) . . ?
C21_21 N21_21 C22_21 114(3) . . ?
C21_21 N21_21 C23_21 112(3) . . ?
C22_21 N21_21 C23_21 109(3) . . ?
O21_21 C21_21 N21_21 179(4) . . ?
C21_22 O21_22 Zn2 122.9(14) . . ?
C21_22 N21_22 C22_22 127.0(15) . . ?
C21_22 N21_22 C23_22 122.8(17) . . ?
C22_22 N21_22 C23_22 110.2(15) . . ?
O21_22 C21_22 N21_22 120.2(19) . . ?
O21_22 C21_22 H21_22 119.9 . . ?
N21_22 C21_22 H21_22 119.9 . . ?
N21_22 C22_22 H22A_22 109.5 . . ?
N21_22 C22_22 H22B_22 109.5 . . ?
N21_22 C22_22 H22C_22 109.5 . . ?
H22A_22 C22_22 H22B_22 109.5 . . ?
H22A_22 C22_22 H22C_22 109.5 . . ?
H22B_22 C22_22 H22C_22 109.5 . . ?
N21_22 C23_22 H23A_22 109.5 . . ?
N21_22 C23_22 H23B_22 109.5 . . ?
N21_22 C23_22 H23C_22 109.5 . . ?
H23A_22 C23_22 H23B_22 109.5 . . ?
H23A_22 C23_22 H23C_22 109.5 . . ?
H23B_22 C23_22 H23C_22 109.5 . . ?
C21_23 O21_23 Zn1 107(2) . . ?
C21_23 N21_23 C22_23 126(2) . . ?
C21_23 N21_23 C23_23 118(2) . . ?
C22_23 N21_23 C23_23 116(2) . . ?
O21_23 C21_23 N21_23 102(2) . . ?
O21_23 C21_23 H21_23 135.9 . . ?
N21_23 C21_23 H21_23 122.0 . . ?
N21_23 C22_23 H22A_23 109.5 . . ?
N21_23 C22_23 H22B_23 109.5 . . ?
N21_23 C22_23 H22C_23 109.5 . . ?
H22A_23 C22_23 H22B_23 109.5 . . ?
H22A_23 C22_23 H22C_23 109.5 . . ?
H22B_23 C22_23 H22C_23 109.5 . . ?
N21_23 C23_23 H23A_23 109.5 . . ?
N21_23 C23_23 H23B_23 109.5 . . ?
N21_23 C23_23 H23C_23 109.5 . . ?
H23A_23 C23_23 H23B_23 109.5 . . ?
H23A_23 C23_23 H23C_23 109.5 . . ?
H23B_23 C23_23 H23C_23 109.5 . . ?
C21_24 O21_24 Zn2 125(2) . . ?
C21_24 N21_24 C22_24 116.6(19) . . ?
C21_24 N21_24 C23_24 127(2) . . ?
C23_24 N21_24 C22_24 114.9(19) . . ?
O21_24 C21_24 N21_24 127(3) . . ?
O21_24 C21_24 H21_24 116.6 . . ?
N21_24 C21_24 H21_24 116.6 . . ?
N21_24 C22_24 H22A_24 109.5 . . ?
N21_24 C22_24 H22B_24 109.5 . . ?
N21_24 C22_24 H22C_24 109.5 . . ?
H22A_24 C22_24 H22B_24 109.5 . . ?
H22A_24 C22_24 H22C_24 109.5 . . ?
H22B_24 C22_24 H22C_24 109.5 . . ?
N21_24 C23_24 H23A_24 109.5 . . ?
N21_24 C23_24 H23B_24 109.5 . . ?
N21_24 C23_24 H23C_24 109.5 . . ?
H23A_24 C23_24 H23B_24 109.5 . . ?
H23A_24 C23_24 H23C_24 109.5 . . ?
H23B_24 C23_24 H23C_24 109.5 . . ?

_platon_squeeze_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 0.043 -0.147 0.185 1842 475 ' '
2 0.043 0.146 0.685 1841 475 ' '
3 0.543 0.603 0.685 1841 475 ' '
4 0.543 0.397 1.185 1842 475 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76(3)
2 0.24(3)

_vrf_PLAT241_th_sm-a1-rep_3_autored_sq 
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of O21_21 Check
RESPONSE: O21_21 represents the oxigen atom of the site sharing
DMF and water molecules, which leads to objectively higher Ueq
compared to neighbors. It was reasonable to keep the model simple
for the shake of the stable refinement with minimum additional 
restraints.
;
_vrf_PLAT242_th_sm-a1-rep_3_autored_sq 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn3 Check
RESPONSE: The coordinated carboxylate groups are weakly 
but ostensibly disordered (together with the parent phenyl groups). 
It was not purposeful to resolve the disorder, because it gives neither 
additional chemical knowledge, nor significant improvement of the 
refinement's figures of merit. However, as a result, some of the 
Zn atoms have lower Ueq than the coordinated atoms of the neighbors. 
;
_vrf_PLAT341_th_sm-a1-rep_3_autored_sq 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02562 Ang.
RESPONSE: It is an objective problem of relatively low crystallinity, 
and hence of compromised quality of the diffraction experiment
(the compound is a porous coordination polymer with large domains 
filled with solvent molecules. The average Ueq are quite high in 
the structure, but this is an objective problem. Otherwise, compared to 
similar structures of this type, the quality of the diffraction 
experiment is still quite good).
;
####################################################################### 
# 
# 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_mo_2020s011_zn_cu_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2105164'
loop_
_audit_author_name
_audit_author_address
'Ishtvan Boldog'
;Heinrich Heine University
Germany
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            
;
      Boldog, Ishtvan
      Institute of Inorganic Chemistry and Structural Chemistry 
      Heinrich-Heine-Universitaet Duesseldorf
      Universitaetsstr. 1
      D-40225 Duesseldorf 
      Germany
;
_chemical_name_common            ?
_chemical_name_systematic        
'catena-[dimethylammonium nonakis(μ-4-(4-carboxylatophenyl)- 	3,5-dimethylpyrazolato)-bis(N,N-dimethylformamide)-(dimethylamine)-	nona-copper(I)-tetra-zinc(II)) N,N-dimethylformamide solvate]'
_chemical_formula_moiety         
'C114 H104 Cu9 N20 O20 Zn4, C2 H7 N, C2 H8 N, 2(C3 H7 N O)'
_chemical_formula_sum            'C118 H119 Cu9 N22 O20 Zn4'
_chemical_formula_weight         2998.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.2449(16)
_cell_length_b                   21.975(2)
_cell_length_c                   22.074(2)
_cell_angle_alpha                119.388(3)
_cell_angle_beta                 93.018(3)
_cell_angle_gamma                104.938(3)
_cell_volume                     8078.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.87
_cell_measurement_theta_min      5.52
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.Final HKLF 4 output contains 151995 reflections, Rint = 0.1193
 (25005 with I > 3sig(I), Rint = 0.0515)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_preparation       
;
	heating an N,N-dimethylformamide solution of Zn 
	and Cu-salts and the ligand at 80-100 C
;
_exptl_crystal_recrystallization_method 
'Heating a N,N-dimethylformamide solution of Zn and Cu-salts and the ligand at 80-100 C'
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34651
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.348
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector, PHOTON III C14 '
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube 3.0'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19641
_reflns_number_total             34651
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1556
_refine_ls_number_reflns         34651
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2084
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5351(9)
 0.4649(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N4-C15 = N4-C16
 1.5 with sigma of 0.02
 C12_4-C9_4
 1.45 with sigma of 0.02
 C12_5-C9_5
 1.45 with sigma of 0.02
 C12_8-C9_8
 1.45 with sigma of 0.02
 C12_9-C9_9
 1.45 with sigma of 0.02
 N21_11-C23_11
 1.5 with sigma of 0.02
 O2_6-C16
 3.1 with sigma of 0.02
 N21_11-C22_11
 1.45 with sigma of 0.02
 N21_10-C22_10
 1.45 with sigma of 0.02
 O2_6-C15
 3 with sigma of 0.02
 C22_10-C23_10
 2.6 with sigma of 0.02
 C16-C15
 2.5 with sigma of 0.02
4. Rigid bond restraints
 O21_10, C21_10, N21_10, C22_10, C23_10
 O21_11, C21_11, N21_11, C22_11, C23_11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim N4: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C22_11 \\sim C23_11 \\sim N21_11 \\sim C21_11 \\sim O21_11: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C22_10 \\sim C23_10 \\sim N21_10 \\sim C21_10 \\sim O21_10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C7_3) \\sim Ueq, Uanis(C8_3) \\sim Ueq, Uanis(C10_3) \\sim Ueq,
Uanis(C11_3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1_5) \\sim Ueq, Uanis(O2_5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1_6) \\sim Ueq, Uanis(O2_6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1_8) \\sim Ueq, Uanis(O2_8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C21_10) \\sim Ueq, Uanis(C22_10) \\sim Ueq, Uanis(C23_10) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C21_11) \\sim Ueq, Uanis(C23_11) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C22_10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C22_11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1_7) \\sim Ueq, Uanis(O2_7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 C7_3, C6_3, C11_3, C10_3, C9_3, C8_3, C12_3, O2_3, O1_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2_8, C12_8, O1_8, C9_8, C10_8, C8_8, C7_8, C6_8, C11_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12_5, O1_5, O2_5, C9_5, C8_5, C10_5, C7_5, C11_5, C6_5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C8_5, C7_5, C6_5, C11_5, C10_5, C9_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2_6, C12_6, O1_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(Zn3B)=Sof(Zn4B)=Sof(H4B)=1-FVAR(1)
 Sof(Zn3A)=Sof(Zn4A)=Sof(H3B)=FVAR(1)
8.a Riding coordinates:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
8.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B)
8.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C23(H23A,H23B,H23C)
8.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11),
 C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7),
  C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7),
 C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8),
  C10(H10), C11(H11), C21(H21), C21(H21)
8.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu11 Cu 1.10074(6) 1.10780(7) 0.67935(7) 0.0394(3) Uani 1 1 d . . . . .
Cu12 Cu 1.09361(6) 1.11094(6) 0.53568(7) 0.0380(3) Uani 1 1 d . . . . .
Cu13 Cu 1.07407(6) 0.95767(7) 0.53280(6) 0.0368(3) Uani 1 1 d . . . . .
Cu21 Cu 0.73299(5) 1.02084(6) 0.62910(6) 0.0341(3) Uani 1 1 d . . . . .
Cu22 Cu 0.75493(6) 1.02732(6) 0.48789(6) 0.0326(2) Uani 1 1 d . . . . .
Cu23 Cu 0.74016(6) 0.87955(6) 0.48953(6) 0.0353(3) Uani 1 1 d . . . . .
Cu31 Cu 0.39771(6) 0.95801(6) 0.52758(6) 0.0340(3) Uani 1 1 d . . . . .
Cu32 Cu 0.41699(6) 0.97226(6) 0.39113(6) 0.0324(3) Uani 1 1 d . . . . .
Cu33 Cu 0.37520(6) 0.81301(6) 0.37747(6) 0.0336(3) Uani 1 1 d . . . . .
Zn1 Zn 1.19103(6) 1.76345(7) 0.94421(7) 0.0494(3) Uani 1 1 d . . . . .
Zn2 Zn 1.01679(7) 1.67609(6) 0.89718(7) 0.0484(3) Uani 1 1 d . . . . .
Zn3A Zn 0.64322(9) 0.59964(8) 0.85316(8) 0.0486(5) Uani 0.811(3) 1 d . . P A 1
Zn4A Zn 0.49655(8) 0.62340(7) 0.79103(7) 0.0416(4) Uani 0.811(3) 1 d . . P A 1
Zn3B Zn 0.5596(4) 0.6195(5) 0.8596(5) 0.065(2) Uiso 0.189(3) 1 d . . P A 2
Zn4B Zn 0.3997(6) 0.5715(6) 0.7578(6) 0.102(4) Uiso 0.189(3) 1 d . . P A 2
N3 N 0.3095(5) 0.4926(6) 0.7251(6) 0.068(3) Uiso 1 1 d . . . B 1
H3A H 0.346997 0.519283 0.717470 0.081 Uiso 1 1 calc R . . B 1
H3B H 0.321042 0.502831 0.770240 0.081 Uiso 0.811(3) 1 calc R . P A 1
C13 C 0.2504(7) 0.5203(8) 0.7216(8) 0.083(4) Uiso 1 1 d . . . B 1
H13A H 0.264401 0.573321 0.756943 0.124 Uiso 1 1 calc R . . B 1
H13B H 0.238194 0.511915 0.673947 0.124 Uiso 1 1 calc R . . B 1
H13C H 0.209824 0.493932 0.731628 0.124 Uiso 1 1 calc R . . B 1
C14 C 0.2995(8) 0.4150(8) 0.6768(8) 0.087(4) Uiso 1 1 d . . . B 1
H14A H 0.342319 0.404584 0.684876 0.130 Uiso 1 1 calc R . . B 1
H14B H 0.260578 0.384929 0.685212 0.130 Uiso 1 1 calc R . . B 1
H14C H 0.288948 0.402913 0.627531 0.130 Uiso 1 1 calc R . . B 1
N4 N 0.7108(10) 0.5423(11) 0.8405(10) 0.172(7) Uiso 1 1 d D U . C 2
H4A H 0.712572 0.519847 0.865689 0.206 Uiso 1 1 calc R . . C 2
H4B H 0.686321 0.574018 0.861099 0.206 Uiso 0.189(3) 1 calc R . P A 2
C15 C 0.7842(10) 0.5869(13) 0.8482(14) 0.230(9) Uiso 1 1 d D U . C 2
H15A H 0.805192 0.622806 0.898732 0.346 Uiso 1 1 calc R . . C 2
H15B H 0.811994 0.553896 0.827958 0.346 Uiso 1 1 calc R . . C 2
H15C H 0.783334 0.613037 0.822947 0.346 Uiso 1 1 calc R . . C 2
C16 C 0.6725(12) 0.4872(10) 0.7701(13) 0.220(9) Uiso 1 1 d D U . C 2
H16A H 0.625722 0.461891 0.771736 0.330 Uiso 1 1 calc R . . C 2
H16B H 0.668455 0.510452 0.742526 0.330 Uiso 1 1 calc R . . C 2
H16C H 0.697115 0.451310 0.747538 0.330 Uiso 1 1 calc R . . C 2
O1_1 O 1.0949(5) 1.6381(4) 0.8562(5) 0.077(3) Uani 1 1 d . . . . .
O2_1 O 1.1990(5) 1.6655(4) 0.9207(6) 0.088(3) Uani 1 1 d . . . . .
N1_1 N 1.1163(4) 1.1972(4) 0.6828(5) 0.042(2) Uani 1 1 d . . . . .
N2_1 N 1.1066(4) 1.1982(4) 0.6221(4) 0.0361(18) Uani 1 1 d . . . . .
C1_1 C 1.1439(5) 1.2829(6) 0.8139(5) 0.047(3) Uani 1 1 d . . . . .
H1A_1 H 1.120869 1.238202 0.814517 0.070 Uiso 1 1 calc GR . . . .
H1B_1 H 1.127084 1.322882 0.846135 0.070 Uiso 1 1 calc GR . . . .
H1C_1 H 1.194610 1.297497 0.829328 0.070 Uiso 1 1 calc GR . . . .
C2_1 C 1.1275(5) 1.2680(6) 0.7413(6) 0.044(3) Uani 1 1 d . . . . .
C3_1 C 1.1219(5) 1.3119(5) 0.7139(5) 0.037(2) Uani 1 1 d . . . . .
C4_1 C 1.1086(5) 1.2657(5) 0.6400(6) 0.046(3) Uani 1 1 d . . . . .
C5_1 C 1.0986(6) 1.2849(6) 0.5823(6) 0.054(3) Uani 1 1 d . . . . .
H5A_1 H 1.090779 1.240809 0.535133 0.081 Uiso 1 1 calc GR . . . .
H5B_1 H 1.140536 1.323900 0.589344 0.081 Uiso 1 1 calc GR . . . .
H5C_1 H 1.058035 1.302079 0.585691 0.081 Uiso 1 1 calc GR . . . .
C6_1 C 1.1265(5) 1.3879(5) 0.7553(6) 0.046(3) Uani 1 1 d . . . . .
C7_1 C 1.0733(6) 1.4128(7) 0.7416(7) 0.063(3) Uani 1 1 d . . . . .
H7_1 H 1.032203 1.378755 0.705981 0.076 Uiso 1 1 calc R . . . .
C8_1 C 1.0818(6) 1.4879(7) 0.7808(7) 0.068(4) Uani 1 1 d . . . . .
H8_1 H 1.046961 1.504542 0.769115 0.082 Uiso 1 1 calc R . . . .
C9_1 C 1.1364(5) 1.5375(6) 0.8339(6) 0.050(3) Uani 1 1 d . . . . .
C10_1 C 1.1832(7) 1.5151(6) 0.8559(7) 0.076(4) Uani 1 1 d . . . . .
H10_1 H 1.219162 1.549313 0.897276 0.091 Uiso 1 1 calc R . . . .
C11_1 C 1.1780(6) 1.4379(6) 0.8156(6) 0.058(3) Uani 1 1 d . . . . .
H11_1 H 1.210620 1.421550 0.831067 0.069 Uiso 1 1 calc R . . . .
C12_1 C 1.1434(6) 1.6180(7) 0.8719(7) 0.057(3) Uani 1 1 d . . . . .
O1_2 O 1.1594(4) 0.8114(4) 0.0325(4) 0.0554(19) Uani 1 1 d . . . . .
O2_2 O 1.0599(5) 0.7219(4) 0.0001(4) 0.082(3) Uani 1 1 d . . . . .
N1_2 N 1.0749(4) 0.9599(4) 0.4501(4) 0.0337(18) Uani 1 1 d . . . . .
N2_2 N 1.0857(4) 1.0257(4) 0.4510(4) 0.0329(17) Uani 1 1 d . . . . .
C1_2 C 1.0614(5) 0.8298(6) 0.3650(6) 0.046(3) Uani 1 1 d . . . . .
H1A_2 H 1.013613 0.797380 0.338876 0.069 Uiso 1 1 calc GR . . . .
H1B_2 H 1.071093 0.830103 0.409145 0.069 Uiso 1 1 calc GR . . . .
H1C_2 H 1.094604 0.811758 0.335624 0.069 Uiso 1 1 calc GR . . . .
C2_2 C 1.0689(4) 0.9047(5) 0.3821(5) 0.0264(19) Uani 1 1 d . . . . .
C3_2 C 1.0782(4) 0.9366(5) 0.3399(5) 0.031(2) Uani 1 1 d . . . . .
C4_2 C 1.0870(4) 1.0115(5) 0.3851(5) 0.032(2) Uani 1 1 d . . . . .
C5_2 C 1.0946(4) 1.0721(5) 0.3691(5) 0.033(2) Uani 1 1 d . . . . .
H5A_2 H 1.142662 1.089300 0.364275 0.050 Uiso 1 1 calc GR . . . .
H5B_2 H 1.084057 1.113411 0.407950 0.050 Uiso 1 1 calc GR . . . .
H5C_2 H 1.062040 1.052989 0.324536 0.050 Uiso 1 1 calc GR . . . .
C6_2 C 1.0805(4) 0.8974(5) 0.2625(5) 0.031(2) Uani 1 1 d . . . . .
C7_2 C 1.1264(4) 0.9324(5) 0.2364(5) 0.034(2) Uani 1 1 d . . . . .
H7_2 H 1.154349 0.982594 0.267611 0.041 Uiso 1 1 calc R . . . .
C8_2 C 1.1328(5) 0.8959(5) 0.1650(5) 0.036(2) Uani 1 1 d . . . . .
H8_2 H 1.164430 0.921463 0.148391 0.043 Uiso 1 1 calc R . . . .
C9_2 C 1.0928(5) 0.8222(5) 0.1189(5) 0.035(2) Uani 1 1 d . . . . .
C10_2 C 1.0438(5) 0.7871(5) 0.1437(5) 0.035(2) Uani 1 1 d . . . . .
H10_2 H 1.014589 0.737446 0.112268 0.042 Uiso 1 1 calc R . . . .
C11_2 C 1.0378(4) 0.8250(5) 0.2149(5) 0.038(2) Uani 1 1 d . . . . .
H11_2 H 1.003899 0.800780 0.230990 0.046 Uiso 1 1 calc R . . . .
C12_2 C 1.1054(6) 0.7831(6) 0.0439(6) 0.055(3) Uani 1 1 d . . . . .
O1_3 O 1.0419(4) 0.7486(5) 0.8638(5) 0.076(3) Uani 1 1 d . U . . .
O2_3 O 1.1611(5) 0.7958(6) 0.8845(5) 0.084(3) Uani 1 1 d . U . . .
N1_3 N 1.0762(4) 0.9559(5) 0.6157(4) 0.041(2) Uani 1 1 d . . . . .
N2_3 N 1.0845(4) 1.0202(5) 0.6788(5) 0.042(2) Uani 1 1 d . . . . .
C1_3 C 1.0596(6) 0.8249(5) 0.5733(5) 0.047(3) Uani 1 1 d . . . . .
H1A_3 H 1.046091 0.820111 0.527485 0.071 Uiso 1 1 calc GR . . . .
H1B_3 H 1.022466 0.790419 0.578830 0.071 Uiso 1 1 calc GR . . . .
H1C_3 H 1.103130 0.813548 0.574999 0.071 Uiso 1 1 calc GR . . . .
C2_3 C 1.0703(5) 0.9018(5) 0.6319(6) 0.038(2) Uani 1 1 d . . . . .
C3_3 C 1.0760(5) 0.9337(6) 0.7056(5) 0.046(3) Uani 1 1 d . . . . .
C4_3 C 1.0829(5) 1.0047(5) 0.7315(5) 0.036(2) Uani 1 1 d . . . . .
C5_3 C 1.0863(6) 1.0666(8) 0.8054(6) 0.074(4) Uani 1 1 d . . . . .
H5A_3 H 1.118929 1.112976 0.814033 0.112 Uiso 1 1 calc GR . . . .
H5B_3 H 1.102624 1.055669 0.840440 0.112 Uiso 1 1 calc GR . . . .
H5C_3 H 1.039723 1.071264 0.809719 0.112 Uiso 1 1 calc GR . . . .
C6_3 C 1.0779(6) 0.8953(6) 0.7433(6) 0.053(3) Uani 1 1 d . U . . .
C7_3 C 1.0256(8) 0.8373(8) 0.7323(8) 0.084(4) Uani 1 1 d . U . . .
H7_3 H 0.983839 0.819609 0.698399 0.101 Uiso 1 1 calc R . . . .
C8_3 C 1.0312(7) 0.8005(8) 0.7712(8) 0.081(4) Uani 1 1 d . U . . .
H8_3 H 0.993181 0.759498 0.762773 0.097 Uiso 1 1 calc R . . . .
C9_3 C 1.0900(7) 0.8242(7) 0.8191(7) 0.072(3) Uani 1 1 d . U . . .
C10_3 C 1.1470(8) 0.8828(8) 0.8285(8) 0.091(4) Uani 1 1 d . U . . .
H10_3 H 1.191434 0.896539 0.856511 0.109 Uiso 1 1 calc R . . . .
C11_3 C 1.1352(8) 0.9198(9) 0.7949(8) 0.093(4) Uani 1 1 d . U . . .
H11_3 H 1.169653 0.965521 0.808971 0.111 Uiso 1 1 calc R . . . .
C12_3 C 1.0980(7) 0.7874(5) 0.8598(6) 0.052(2) Uani 1 1 d . U . . .
O1_4 O 0.9406(5) 1.5831(5) 0.7961(7) 0.098(3) Uani 1 1 d . . . . .
O2_4 O 0.9698(5) 1.5735(5) 0.8866(6) 0.088(3) Uani 1 1 d . . . . .
N1_4 N 0.7561(4) 1.1113(4) 0.6343(4) 0.0279(16) Uani 1 1 d . . . . .
N2_4 N 0.7645(4) 1.1133(4) 0.5721(4) 0.0327(18) Uani 1 1 d . . . . .
C1_4 C 0.7745(4) 1.1969(5) 0.7634(5) 0.034(2) Uani 1 1 d . . . . .
H1A_4 H 0.772668 1.247024 0.793550 0.051 Uiso 1 1 calc GR . . . .
H1B_4 H 0.816983 1.193006 0.782476 0.051 Uiso 1 1 calc GR . . . .
H1C_4 H 0.733306 1.161217 0.762606 0.051 Uiso 1 1 calc GR . . . .
C2_4 C 0.7754(4) 1.1812(5) 0.6898(5) 0.0284(19) Uani 1 1 d . . . . .
C3_4 C 0.7948(4) 1.2309(5) 0.6664(5) 0.030(2) Uani 1 1 d . . . . .
C4_4 C 0.7867(4) 1.1841(5) 0.5911(5) 0.030(2) Uani 1 1 d . . . . .
C5_4 C 0.8004(4) 1.2034(5) 0.5366(5) 0.033(2) Uani 1 1 d . . . . .
H5A_4 H 0.847452 1.239276 0.551844 0.050 Uiso 1 1 calc GR . . . .
H5B_4 H 0.765775 1.224902 0.530258 0.050 Uiso 1 1 calc GR . . . .
H5C_4 H 0.797109 1.158740 0.491368 0.050 Uiso 1 1 calc GR . . . .
C6_4 C 0.8269(4) 1.3094(5) 0.7066(5) 0.035(2) Uani 1 1 d . . . . .
C7_4 C 0.8144(6) 1.3530(6) 0.6817(7) 0.063(3) Uani 1 1 d . . . . .
H7_4 H 0.781572 1.331222 0.638484 0.076 Uiso 1 1 calc R . . . .
C8_4 C 0.8509(7) 1.4314(6) 0.7212(7) 0.069(4) Uani 1 1 d . . . . .
H8_4 H 0.843942 1.459424 0.701093 0.083 Uiso 1 1 calc R . . . .
C9_4 C 0.8946(7) 1.4670(6) 0.7853(7) 0.067(4) Uani 1 1 d D . . . .
C10_4 C 0.9057(6) 1.4214(6) 0.8102(6) 0.056(3) Uani 1 1 d . . . . .
H10_4 H 0.936615 1.443930 0.854761 0.067 Uiso 1 1 calc R . . . .
C11_4 C 0.8737(5) 1.3455(6) 0.7727(6) 0.053(3) Uani 1 1 d . . . . .
H11_4 H 0.883405 1.317404 0.791678 0.063 Uiso 1 1 calc R . . . .
C12_4 C 0.9380(7) 1.5482(7) 0.8283(9) 0.074(4) Uani 1 1 d D . . . .
O1_5 O 0.6909(7) 0.6974(7) -0.0495(7) 0.123(4) Uani 1 1 d . U . . .
O2_5 O 0.6194(7) 0.6069(8) -0.0449(7) 0.124(4) Uani 1 1 d . U . . .
N1_5 N 0.7410(3) 0.8781(4) 0.4064(4) 0.0305(17) Uani 1 1 d . . . . .
N2_5 N 0.7493(3) 0.9406(4) 0.4044(4) 0.0274(16) Uani 1 1 d . . . . .
C1_5 C 0.7168(4) 0.7461(4) 0.3244(5) 0.033(2) Uani 1 1 d . . . . .
H1A_5 H 0.741830 0.749410 0.365656 0.050 Uiso 1 1 calc GR . . . .
H1B_5 H 0.734566 0.718040 0.282236 0.050 Uiso 1 1 calc GR . . . .
H1C_5 H 0.666720 0.721113 0.316236 0.050 Uiso 1 1 calc GR . . . .
C2_5 C 0.7280(5) 0.8216(6) 0.3379(5) 0.035(2) Uani 1 1 d . . . . .
C3_5 C 0.7255(4) 0.8490(5) 0.2925(5) 0.034(2) Uani 1 1 d . . . . .
C4_5 C 0.7397(4) 0.9239(4) 0.3358(5) 0.0263(19) Uani 1 1 d . . . . .
C5_5 C 0.7435(5) 0.9823(6) 0.3200(6) 0.043(2) Uani 1 1 d . . . . .
H5A_5 H 0.738951 1.025622 0.361933 0.065 Uiso 1 1 calc GR . . . .
H5B_5 H 0.705479 0.964167 0.279897 0.065 Uiso 1 1 calc GR . . . .
H5C_5 H 0.788586 0.995956 0.307829 0.065 Uiso 1 1 calc GR . . . .
C6_5 C 0.7061(5) 0.8012(5) 0.2102(5) 0.037(2) Uani 1 1 d . U . . .
C7_5 C 0.7338(7) 0.8308(7) 0.1728(6) 0.063(3) Uani 1 1 d . U . . .
H7_5 H 0.765207 0.880030 0.196209 0.076 Uiso 1 1 calc R . . . .
C8_5 C 0.7156(10) 0.7884(8) 0.1005(7) 0.099(5) Uani 1 1 d . U . . .
H8_5 H 0.734693 0.809734 0.074149 0.118 Uiso 1 1 calc R . . . .
C9_5 C 0.6713(9) 0.7166(9) 0.0633(7) 0.087(4) Uani 1 1 d D U . . .
C10_5 C 0.6453(7) 0.6900(8) 0.1061(7) 0.082(4) Uani 1 1 d . U . . .
H10_5 H 0.616299 0.639964 0.083786 0.099 Uiso 1 1 calc R . . . .
C11_5 C 0.6592(6) 0.7311(7) 0.1758(6) 0.062(3) Uani 1 1 d . U . . .
H11_5 H 0.636544 0.712147 0.202451 0.074 Uiso 1 1 calc R . . . .
C12_5 C 0.6541(9) 0.6708(11) -0.0167(8) 0.100(5) Uani 1 1 d D U . . .
O1_6 O 0.5994(6) 0.6683(6) 0.8105(6) 0.097(3) Uani 1 1 d . U . . .
O2_6 O 0.6877(7) 0.6358(7) 0.7847(7) 0.121(4) Uani 1 1 d D U . . .
N1_6 N 0.7291(4) 0.8741(4) 0.5704(4) 0.0371(19) Uani 1 1 d . . . . .
N2_6 N 0.7196(4) 0.9338(4) 0.6290(4) 0.0369(19) Uani 1 1 d . . . . .
C1_6 C 0.7327(5) 0.7482(5) 0.5288(5) 0.043(2) Uani 1 1 d . . . . .
H1A_6 H 0.701790 0.706556 0.529973 0.065 Uiso 1 1 calc GR . . . .
H1B_6 H 0.781516 0.751429 0.539557 0.065 Uiso 1 1 calc GR . . . .
H1C_6 H 0.721825 0.740674 0.481295 0.065 Uiso 1 1 calc GR . . . .
C2_6 C 0.7220(4) 0.8188(5) 0.5832(5) 0.033(2) Uani 1 1 d . . . . .
C3_6 C 0.7062(5) 0.8418(6) 0.6485(6) 0.040(2) Uani 1 1 d . . . . .
C4_6 C 0.7050(5) 0.9168(5) 0.6775(5) 0.039(2) Uani 1 1 d . . . . .
C5_6 C 0.6907(5) 0.9670(6) 0.7442(5) 0.044(2) Uani 1 1 d . . . . .
H5A_6 H 0.705485 1.016898 0.752121 0.066 Uiso 1 1 calc GR . . . .
H5B_6 H 0.716594 0.967029 0.783018 0.066 Uiso 1 1 calc GR . . . .
H5C_6 H 0.640478 0.951090 0.742687 0.066 Uiso 1 1 calc GR . . . .
C6_6 C 0.6910(6) 0.7986(6) 0.6843(6) 0.051(3) Uani 1 1 d . . . . .
C7_6 C 0.6403(7) 0.7979(7) 0.7156(7) 0.076(4) Uani 1 1 d . . . . .
H7_6 H 0.612233 0.827537 0.718732 0.091 Uiso 1 1 calc R . . . .
C8_6 C 0.6252(9) 0.7542(9) 0.7453(9) 0.099(5) Uani 1 1 d . . . . .
H8_6 H 0.584394 0.751906 0.764558 0.118 Uiso 1 1 calc R . . . .
C9_6 C 0.6663(7) 0.7140(8) 0.7485(9) 0.082(5) Uani 1 1 d . . . . .
C10_6 C 0.7195(7) 0.7102(8) 0.7123(7) 0.078(4) Uani 1 1 d . . . . .
H10_6 H 0.746162 0.678800 0.707213 0.093 Uiso 1 1 calc R . . . .
C11_6 C 0.7321(8) 0.7541(7) 0.6841(8) 0.083(4) Uani 1 1 d . . . . .
H11_6 H 0.771346 0.755250 0.662378 0.100 Uiso 1 1 calc R . . . .
C12_6 C 0.6475(9) 0.6703(9) 0.7839(9) 0.093(5) Uani 1 1 d . U . . .
O1_7 O 0.4723(4) 1.5154(4) 0.7286(4) 0.0499(18) Uani 1 1 d . U . . .
O2_7 O 0.5532(5) 1.5160(4) 0.8033(4) 0.068(2) Uani 1 1 d . U . . .
N1_7 N 0.4228(4) 1.0497(4) 0.5380(4) 0.0301(18) Uani 1 1 d . . . . .
N2_7 N 0.4282(4) 1.0567(4) 0.4798(4) 0.0339(18) Uani 1 1 d . . . . .
C1_7 C 0.4303(4) 1.1279(5) 0.6660(4) 0.029(2) Uani 1 1 d . . . . .
H1A_7 H 0.407311 1.164668 0.691378 0.043 Uiso 1 1 calc GR . . . .
H1B_7 H 0.478094 1.145256 0.692948 0.043 Uiso 1 1 calc GR . . . .
H1C_7 H 0.404032 1.080937 0.661004 0.043 Uiso 1 1 calc GR . . . .
C2_7 C 0.4328(4) 1.1170(5) 0.5932(5) 0.028(2) Uani 1 1 d . . . . .
C3_7 C 0.4444(4) 1.1700(4) 0.5734(4) 0.0263(19) Uani 1 1 d . . . . .
C4_7 C 0.4404(4) 1.1284(5) 0.4999(5) 0.029(2) Uani 1 1 d . . . . .
C5_7 C 0.4505(5) 1.1520(5) 0.4481(5) 0.036(2) Uani 1 1 d . . . . .
H5A_7 H 0.492634 1.195393 0.467675 0.054 Uiso 1 1 calc GR . . . .
H5B_7 H 0.409788 1.164609 0.438309 0.054 Uiso 1 1 calc GR . . . .
H5C_7 H 0.455801 1.111750 0.403831 0.054 Uiso 1 1 calc GR . . . .
C6_7 C 0.4561(5) 1.2469(5) 0.6158(5) 0.032(2) Uani 1 1 d . . . . .
C7_7 C 0.4347(4) 1.2871(5) 0.5910(5) 0.0289(19) Uani 1 1 d . . . . .
H7_7 H 0.409453 1.262026 0.543240 0.035 Uiso 1 1 calc R . . . .
C8_7 C 0.4487(5) 1.3620(5) 0.6330(5) 0.037(2) Uani 1 1 d . . . . .
H8_7 H 0.432246 1.387347 0.614155 0.044 Uiso 1 1 calc R . . . .
C9_7 C 0.4868(5) 1.4016(5) 0.7030(5) 0.040(2) Uani 1 1 d . . . . .
C10_7 C 0.5069(5) 1.3631(5) 0.7304(5) 0.038(2) Uani 1 1 d . . . . .
H10_7 H 0.531594 1.388986 0.778449 0.045 Uiso 1 1 calc R . . . .
C11_7 C 0.4915(5) 1.2876(5) 0.6891(5) 0.037(2) Uani 1 1 d . . . . .
H11_7 H 0.504631 1.262028 0.709494 0.044 Uiso 1 1 calc R . . . .
C12_7 C 0.5033(7) 1.4832(6) 0.7475(6) 0.057(3) Uani 1 1 d . . . . .
O1_8 O 0.3787(5) 0.6283(6) -0.1473(5) 0.088(3) Uani 1 1 d . U . . .
O2_8 O 0.4919(6) 0.6642(6) -0.1136(5) 0.091(3) Uani 1 1 d . U . . .
N1_8 N 0.4077(3) 0.8878(4) 0.3047(4) 0.0300(17) Uani 1 1 d . . . . .
N2_8 N 0.3838(4) 0.8215(4) 0.2980(4) 0.0349(18) Uani 1 1 d . . . . .
C1_8 C 0.4480(6) 0.9391(5) 0.2314(5) 0.043(2) Uani 1 1 d . . . . .
H1A_8 H 0.498601 0.949425 0.235011 0.064 Uiso 1 1 calc GR . . . .
H1B_8 H 0.438921 0.982723 0.268523 0.064 Uiso 1 1 calc GR . . . .
H1C_8 H 0.425964 0.926960 0.184534 0.064 Uiso 1 1 calc GR . . . .
C2_8 C 0.4194(5) 0.8774(5) 0.2405(5) 0.032(2) Uani 1 1 d . . . . .
C3_8 C 0.4022(5) 0.8025(5) 0.1922(5) 0.036(2) Uani 1 1 d . . . . .
C4_8 C 0.3796(5) 0.7685(5) 0.2297(5) 0.038(2) Uani 1 1 d . . . . .
C5_8 C 0.3529(5) 0.6888(5) 0.2044(5) 0.049(3) Uani 1 1 d . . . . .
H5A_8 H 0.341326 0.682611 0.244011 0.073 Uiso 1 1 calc GR . . . .
H5B_8 H 0.388807 0.666253 0.185763 0.073 Uiso 1 1 calc GR . . . .
H5C_8 H 0.310836 0.664758 0.166599 0.073 Uiso 1 1 calc GR . . . .
C6_8 C 0.4100(6) 0.7637(6) 0.1158(5) 0.046(2) Uani 1 1 d . U . . .
C7_8 C 0.3501(6) 0.7290(6) 0.0620(6) 0.064(3) Uani 1 1 d . U . . .
H7_8 H 0.304446 0.726595 0.071270 0.076 Uiso 1 1 calc R . . . .
C8_8 C 0.3636(7) 0.6970(7) -0.0091(6) 0.068(3) Uani 1 1 d . U . . .
H8_8 H 0.324592 0.674138 -0.047491 0.081 Uiso 1 1 calc R . . . .
C9_8 C 0.4237(8) 0.6968(7) -0.0246(6) 0.062(3) Uani 1 1 d D U . . .
C10_8 C 0.4798(8) 0.7345(9) 0.0320(7) 0.088(5) Uani 1 1 d . U . . .
H10_8 H 0.525271 0.735934 0.022573 0.105 Uiso 1 1 calc R . . . .
C11_8 C 0.4732(6) 0.7700(8) 0.1010(6) 0.068(4) Uani 1 1 d . U . . .
H11_8 H 0.513670 0.799103 0.138333 0.081 Uiso 1 1 calc R . . . .
C12_8 C 0.4338(8) 0.6600(7) -0.1028(6) 0.068(3) Uani 1 1 d D U . . .
O1_9 O 0.4683(6) 0.6659(5) 0.7428(5) 0.085(3) Uani 1 1 d . . . . .
O2_9 O 0.3767(6) 0.5689(6) 0.6683(6) 0.096(3) Uani 1 1 d . . . . .
N1_9 N 0.3766(4) 0.8672(4) 0.5216(4) 0.0375(19) Uani 1 1 d . . . . .
N2_9 N 0.3716(4) 0.8053(4) 0.4574(4) 0.0361(19) Uani 1 1 d . . . . .
C1_9 C 0.3791(6) 0.9067(6) 0.6444(5) 0.051(3) Uani 1 1 d . . . . .
H1A_9 H 0.420208 0.914854 0.676400 0.076 Uiso 1 1 calc GR . . . .
H1B_9 H 0.336587 0.890098 0.659027 0.076 Uiso 1 1 calc GR . . . .
H1C_9 H 0.381689 0.953008 0.646756 0.076 Uiso 1 1 calc GR . . . .
C2_9 C 0.3773(5) 0.8499(6) 0.5709(5) 0.035(2) Uani 1 1 d . . . . .
C3_9 C 0.3704(4) 0.7771(5) 0.5414(6) 0.039(2) Uani 1 1 d . . . . .
C4_9 C 0.3674(4) 0.7508(5) 0.4680(5) 0.033(2) Uani 1 1 d . . . . .
C5_9 C 0.3653(5) 0.6771(5) 0.4111(6) 0.048(3) Uani 1 1 d . . . . .
H5A_9 H 0.336821 0.639524 0.419424 0.072 Uiso 1 1 calc GR . . . .
H5B_9 H 0.412935 0.674595 0.411019 0.072 Uiso 1 1 calc GR . . . .
H5C_9 H 0.344724 0.667950 0.365049 0.072 Uiso 1 1 calc GR . . . .
C6_9 C 0.3772(6) 0.7370(6) 0.5794(6) 0.051(3) Uani 1 1 d . . . . .
C7_9 C 0.4310(5) 0.7736(7) 0.6410(7) 0.065(3) Uani 1 1 d . . . . .
H7_9 H 0.459369 0.822788 0.657529 0.078 Uiso 1 1 calc R . . . .
C8_9 C 0.4438(6) 0.7415(6) 0.6774(6) 0.053(3) Uani 1 1 d . . . . .
H8_9 H 0.480234 0.767040 0.718602 0.064 Uiso 1 1 calc R . . . .
C9_9 C 0.4021(6) 0.6715(6) 0.6522(6) 0.054(3) Uani 1 1 d D . . . .
C10_9 C 0.3463(7) 0.6341(7) 0.5966(8) 0.070(4) Uani 1 1 d . . . . .
H10_9 H 0.316422 0.586345 0.583058 0.084 Uiso 1 1 calc R . . . .
C11_9 C 0.3336(8) 0.6705(8) 0.5578(9) 0.096(5) Uani 1 1 d . . . . .
H11_9 H 0.295218 0.646678 0.518585 0.116 Uiso 1 1 calc R . . . .
C12_9 C 0.4128(8) 0.6303(7) 0.6901(8) 0.074(4) Uani 1 1 d D . . . .
O21_10 O 1.2923(5) 1.8231(7) 0.9793(6) 0.105(3) Uani 1 1 d . U . D 1
N21_10 N 1.3729(10) 1.9429(9) 1.0508(11) 0.159(6) Uani 1 1 d D U . D 1
C21_10 C 1.3010(12) 1.8967(13) 1.0184(14) 0.157(7) Uani 1 1 d . U . D 1
H21_10 H 1.263202 1.915805 1.023816 0.188 Uiso 1 1 calc R . . D 1
C22_10 C 1.3854(12) 2.0247(10) 1.0882(13) 0.176(7) Uani 1 1 d D U . D 1
H22A_10 H 1.439653 2.052198 1.108613 0.265 Uiso 1 1 d R . . D 1
H22B_10 H 1.372023 2.036398 1.055353 0.265 Uiso 1 1 d R . . D 1
H22C_10 H 1.364403 2.039048 1.128343 0.265 Uiso 1 1 d R . . D 1
C23_10 C 1.4304(11) 1.9110(11) 1.0354(12) 0.157(7) Uani 1 1 d D U . D 1
H23A_10 H 1.418062 1.867353 1.039728 0.236 Uiso 1 1 d R . . D 1
H23B_10 H 1.473852 1.947363 1.069728 0.236 Uiso 1 1 d R . . D 1
H23C_10 H 1.436962 1.896513 0.987048 0.236 Uiso 1 1 d R . . D 1
O21_11 O 0.9356(6) 1.7178(8) 0.9364(7) 0.130(4) Uani 1 1 d . U . E 1
N21_11 N 0.8666(10) 1.7829(13) 0.9356(12) 0.173(6) Uani 1 1 d D U . E 1
C21_11 C 0.9037(13) 1.7409(13) 0.9010(14) 0.148(6) Uani 1 1 d . U . E 1
H21_11 H 0.907591 1.727666 0.853753 0.178 Uiso 1 1 calc R . . E 1
C22_11 C 0.8228(15) 1.8066(19) 0.9027(19) 0.285(11) Uani 1 1 d D U . E 1
H22A_11 H 0.838901 1.861403 0.930033 0.427 Uiso 1 1 d R . . E 1
H22B_11 H 0.822391 1.784393 0.856373 0.427 Uiso 1 1 d R . . E 1
H22C_11 H 0.772201 1.792873 0.911673 0.427 Uiso 1 1 d R . . E 1
C23_11 C 0.8612(15) 1.7967(17) 1.0070(14) 0.230(10) Uani 1 1 d D U . E 1
H23A_11 H 0.832346 1.828595 1.027007 0.346 Uiso 1 1 calc R . . E 1
H23B_11 H 0.839531 1.749660 1.003991 0.346 Uiso 1 1 calc R . . E 1
H23C_11 H 0.908002 1.821066 1.037809 0.346 Uiso 1 1 calc R . . E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu11 N1_1 1.870(9) . ?
Cu11 N2_3 1.860(8) . ?
Cu12 N2_1 1.865(8) . ?
Cu12 N2_2 1.845(7) . ?
Cu13 N1_2 1.851(8) . ?
Cu13 N1_3 1.849(9) . ?
Cu21 N1_4 1.864(7) . ?
Cu21 N2_6 1.861(8) . ?
Cu22 N2_4 1.842(8) . ?
Cu22 N2_5 1.860(7) . ?
Cu23 N1_5 1.819(8) . ?
Cu23 N1_6 1.868(8) . ?
Cu31 N1_7 1.837(8) . ?
Cu31 N1_9 1.864(8) . ?
Cu32 N2_7 1.871(8) . ?
Cu32 N1_8 1.851(7) . ?
Cu33 N2_8 1.865(8) . ?
Cu33 N2_9 1.857(8) . ?
Zn1 O2_1 2.004(8) . ?
Zn1 O1_2 1.944(7) 1_566 ?
Zn1 O2_3 1.915(9) 1_565 ?
Zn1 O21_10 1.993(11) . ?
Zn2 O1_1 2.028(9) . ?
Zn2 O2_2 2.007(8) 1_566 ?
Zn2 O1_3 2.030(8) 1_565 ?
Zn2 O1_4 2.253(11) . ?
Zn2 O2_4 2.097(10) . ?
Zn2 C12_4 2.448(12) . ?
Zn2 O21_11 2.107(12) . ?
Zn3A O1_5 2.085(13) 1_556 ?
Zn3A O2_5 2.263(13) 1_556 ?
Zn3A C12_5 2.469(14) 1_556 ?
Zn3A O1_6 2.438(11) . ?
Zn3A O2_6 2.164(13) . ?
Zn3A O2_7 1.997(8) 1_545 ?
Zn4A O1_6 1.982(11) . ?
Zn4A O1_7 1.972(7) 1_545 ?
Zn4A O2_8 1.859(10) 1_556 ?
Zn4A C12_8 2.596(13) 1_556 ?
Zn4A O1_9 1.876(9) . ?
Zn3B O1_6 1.939(12) . ?
Zn3B O2_7 1.947(11) 1_545 ?
Zn3B O2_8 1.844(13) 1_556 ?
Zn4B O1_7 2.085(13) 1_545 ?
Zn4B O1_8 1.982(15) 1_556 ?
Zn4B O1_9 2.362(15) . ?
Zn4B O2_9 1.975(15) . ?
Zn4B C12_9 2.395(16) . ?
N3 C13 1.489(15) . ?
N3 C14 1.451(16) . ?
N4 C15 1.503(16) . ?
N4 C16 1.423(16) . ?
O1_1 C12_1 1.272(13) . ?
O2_1 C12_1 1.295(14) . ?
N1_1 N2_1 1.356(12) . ?
N1_1 C2_1 1.399(12) . ?
N2_1 C4_1 1.324(13) . ?
C1_1 C2_1 1.468(14) . ?
C2_1 C3_1 1.389(15) . ?
C3_1 C4_1 1.397(14) . ?
C3_1 C6_1 1.430(14) . ?
C4_1 C5_1 1.545(16) . ?
C6_1 C7_1 1.408(14) . ?
C6_1 C11_1 1.376(14) . ?
C7_1 C8_1 1.393(16) . ?
C8_1 C9_1 1.331(16) . ?
C9_1 C10_1 1.344(16) . ?
C9_1 C12_1 1.501(16) . ?
C10_1 C11_1 1.447(15) . ?
O1_2 C12_2 1.215(12) . ?
O2_2 C12_2 1.258(12) . ?
N1_2 N2_2 1.396(11) . ?
N1_2 C2_2 1.363(11) . ?
N2_2 C4_2 1.333(12) . ?
C1_2 C2_2 1.459(13) . ?
C2_2 C3_2 1.409(13) . ?
C3_2 C4_2 1.398(12) . ?
C3_2 C6_2 1.499(13) . ?
C4_2 C5_2 1.513(13) . ?
C6_2 C7_2 1.380(12) . ?
C6_2 C11_2 1.392(12) . ?
C7_2 C8_2 1.407(12) . ?
C8_2 C9_2 1.391(12) . ?
C9_2 C10_2 1.398(13) . ?
C9_2 C12_2 1.519(14) . ?
C10_2 C11_2 1.403(13) . ?
O1_3 C12_3 1.268(13) . ?
O2_3 C12_3 1.290(14) . ?
N1_3 N2_3 1.374(11) . ?
N1_3 C2_3 1.380(12) . ?
N2_3 C4_3 1.363(12) . ?
C1_3 C2_3 1.487(13) . ?
C2_3 C3_3 1.404(14) . ?
C3_3 C4_3 1.337(14) . ?
C3_3 C6_3 1.451(15) . ?
C4_3 C5_3 1.509(15) . ?
C6_3 C7_3 1.334(16) . ?
C6_3 C11_3 1.368(17) . ?
C7_3 C8_3 1.458(19) . ?
C8_3 C9_3 1.345(17) . ?
C9_3 C10_3 1.406(18) . ?
C9_3 C12_3 1.502(15) . ?
C10_3 C11_3 1.392(19) . ?
O1_4 C12_4 1.271(17) . ?
O2_4 C12_4 1.187(17) . ?
N1_4 N2_4 1.412(10) . ?
N1_4 C2_4 1.344(11) . ?
N2_4 C4_4 1.332(11) . ?
C1_4 C2_4 1.486(12) . ?
C2_4 C3_4 1.404(12) . ?
C3_4 C4_4 1.432(13) . ?
C3_4 C6_4 1.431(12) . ?
C4_4 C5_4 1.478(13) . ?
C6_4 C7_4 1.382(15) . ?
C6_4 C11_4 1.409(13) . ?
C7_4 C8_4 1.441(14) . ?
C8_4 C9_4 1.349(17) . ?
C9_4 C10_4 1.415(17) . ?
C9_4 C12_4 1.516(13) . ?
C10_4 C11_4 1.386(15) . ?
O1_5 C12_5 1.292(19) . ?
O2_5 C12_5 1.200(19) . ?
N1_5 N2_5 1.364(10) . ?
N1_5 C2_5 1.359(11) . ?
N2_5 C4_5 1.363(11) . ?
C1_5 C2_5 1.484(13) . ?
C2_5 C3_5 1.404(13) . ?
C3_5 C4_5 1.375(12) . ?
C3_5 C6_5 1.548(12) . ?
C4_5 C5_5 1.470(13) . ?
C6_5 C7_5 1.346(15) . ?
C6_5 C11_5 1.368(15) . ?
C7_5 C8_5 1.362(16) . ?
C8_5 C9_5 1.38(2) . ?
C9_5 C10_5 1.40(2) . ?
C9_5 C12_5 1.503(14) . ?
C10_5 C11_5 1.312(16) . ?
O1_6 C12_6 1.165(17) . ?
O2_6 C12_6 1.251(17) . ?
N1_6 N2_6 1.386(10) . ?
N1_6 C2_6 1.353(11) . ?
N2_6 C4_6 1.321(12) . ?
C1_6 C2_6 1.507(13) . ?
C2_6 C3_6 1.360(13) . ?
C3_6 C4_6 1.455(13) . ?
C3_6 C6_6 1.494(13) . ?
C4_6 C5_6 1.442(13) . ?
C6_6 C7_6 1.268(16) . ?
C6_6 C11_6 1.437(17) . ?
C7_6 C8_6 1.39(2) . ?
C8_6 C9_6 1.38(2) . ?
C9_6 C10_6 1.370(19) . ?
C9_6 C12_6 1.501(18) . ?
C10_6 C11_6 1.366(17) . ?
O1_7 C12_7 1.251(12) . ?
O2_7 C12_7 1.296(14) . ?
N1_7 N2_7 1.373(11) . ?
N1_7 C2_7 1.329(11) . ?
N2_7 C4_7 1.357(11) . ?
C1_7 C2_7 1.511(12) . ?
C2_7 C3_7 1.403(12) . ?
C3_7 C4_7 1.401(12) . ?
C3_7 C6_7 1.416(12) . ?
C4_7 C5_7 1.475(12) . ?
C6_7 C7_7 1.384(13) . ?
C6_7 C11_7 1.435(13) . ?
C7_7 C8_7 1.373(12) . ?
C8_7 C9_7 1.395(13) . ?
C9_7 C10_7 1.379(13) . ?
C9_7 C12_7 1.489(14) . ?
C10_7 C11_7 1.379(12) . ?
O1_8 C12_8 1.229(16) . ?
O2_8 C12_8 1.202(16) . ?
N1_8 N2_8 1.341(10) . ?
N1_8 C2_8 1.365(12) . ?
N2_8 C4_8 1.360(12) . ?
C1_8 C2_8 1.445(13) . ?
C2_8 C3_8 1.382(12) . ?
C3_8 C4_8 1.386(14) . ?
C3_8 C6_8 1.512(13) . ?
C4_8 C5_8 1.481(13) . ?
C6_8 C7_8 1.394(15) . ?
C6_8 C11_8 1.327(15) . ?
C7_8 C8_8 1.447(16) . ?
C8_8 C9_8 1.281(17) . ?
C9_8 C10_8 1.375(18) . ?
C9_8 C12_8 1.558(13) . ?
C10_8 C11_8 1.362(15) . ?
O1_9 C12_9 1.322(16) . ?
O2_9 C12_9 1.184(15) . ?
N1_9 N2_9 1.375(11) . ?
N1_9 C2_9 1.317(12) . ?
N2_9 C4_9 1.312(11) . ?
C1_9 C2_9 1.476(13) . ?
C2_9 C3_9 1.363(13) . ?
C3_9 C4_9 1.420(14) . ?
C3_9 C6_9 1.507(13) . ?
C4_9 C5_9 1.472(13) . ?
C6_9 C7_9 1.415(15) . ?
C6_9 C11_9 1.323(16) . ?
C7_9 C8_9 1.355(14) . ?
C8_9 C9_9 1.354(15) . ?
C9_9 C10_9 1.358(16) . ?
C9_9 C12_9 1.544(13) . ?
C10_9 C11_9 1.480(17) . ?
O21_10 C21_10 1.36(2) . ?
N21_10 C21_10 1.44(3) . ?
N21_10 C22_10 1.504(15) . ?
N21_10 C23_10 1.48(2) . ?
O21_11 C21_11 1.34(2) . ?
N21_11 C21_11 1.31(3) . ?
N21_11 C22_11 1.458(17) . ?
N21_11 C23_11 1.469(17) . ?

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
N2_3 Cu11 N1_1 178.1(4) . . ?
N2_2 Cu12 N2_1 177.1(3) . . ?
N1_3 Cu13 N1_2 178.2(3) . . ?
N2_6 Cu21 N1_4 174.0(3) . . ?
N2_4 Cu22 N2_5 177.3(3) . . ?
N1_5 Cu23 N1_6 173.7(3) . . ?
N1_7 Cu31 N1_9 176.6(4) . . ?
N1_8 Cu32 N2_7 178.2(3) . . ?
N2_9 Cu33 N2_8 177.0(3) . . ?
O1_2 Zn1 O2_1 112.5(4) 1_566 . ?
O1_2 Zn1 O21_10 98.9(4) 1_566 . ?
O2_3 Zn1 O2_1 131.1(4) 1_565 . ?
O2_3 Zn1 O1_2 107.6(4) 1_565 1_566 ?
O2_3 Zn1 O21_10 101.5(4) 1_565 . ?
O21_10 Zn1 O2_1 98.8(4) . . ?
O1_1 Zn2 O1_3 88.7(3) . 1_565 ?
O1_1 Zn2 O1_4 89.0(4) . . ?
O1_1 Zn2 O2_4 87.6(3) . . ?
O1_1 Zn2 C12_4 87.9(4) . . ?
O1_1 Zn2 O21_11 177.1(5) . . ?
O2_2 Zn2 O1_1 97.2(4) 1_566 . ?
O2_2 Zn2 O1_3 112.5(4) 1_566 1_565 ?
O2_2 Zn2 O1_4 150.8(4) 1_566 . ?
O2_2 Zn2 O2_4 91.7(4) 1_566 . ?
O2_2 Zn2 C12_4 120.4(5) 1_566 . ?
O2_2 Zn2 O21_11 84.8(5) 1_566 . ?
O1_3 Zn2 O1_4 96.1(4) 1_565 . ?
O1_3 Zn2 O2_4 155.9(4) 1_565 . ?
O1_3 Zn2 C12_4 127.1(5) 1_565 . ?
O1_3 Zn2 O21_11 88.5(5) 1_565 . ?
O1_4 Zn2 C12_4 31.0(4) . . ?
O2_4 Zn2 O1_4 60.0(4) . . ?
O2_4 Zn2 C12_4 29.0(4) . . ?
O2_4 Zn2 O21_11 94.5(5) . . ?
O21_11 Zn2 O1_4 90.3(4) . . ?
O21_11 Zn2 C12_4 93.0(5) . . ?
O1_5 Zn3A O2_5 60.3(5) 1_556 1_556 ?
O1_5 Zn3A C12_5 31.6(5) 1_556 1_556 ?
O1_5 Zn3A O1_6 89.7(4) 1_556 . ?
O1_5 Zn3A O2_6 98.1(5) 1_556 . ?
O2_5 Zn3A C12_5 29.0(5) 1_556 1_556 ?
O2_5 Zn3A O1_6 119.8(4) 1_556 . ?
O1_6 Zn3A C12_5 104.7(5) . 1_556 ?
O2_6 Zn3A O2_5 158.4(5) . 1_556 ?
O2_6 Zn3A C12_5 129.4(6) . 1_556 ?
O2_6 Zn3A O1_6 53.8(4) . . ?
O2_7 Zn3A O1_5 141.2(5) 1_545 1_556 ?
O2_7 Zn3A O2_5 86.7(4) 1_545 1_556 ?
O2_7 Zn3A C12_5 112.3(5) 1_545 1_556 ?
O2_7 Zn3A O1_6 90.1(3) 1_545 . ?
O2_7 Zn3A O2_6 112.7(4) 1_545 . ?
O1_6 Zn4A C12_8 118.9(5) . 1_556 ?
O1_7 Zn4A O1_6 108.3(4) 1_545 . ?
O1_7 Zn4A C12_8 112.4(4) 1_545 1_556 ?
O2_8 Zn4A O1_6 94.7(5) 1_556 . ?
O2_8 Zn4A O1_7 119.8(4) 1_556 1_545 ?
O2_8 Zn4A C12_8 24.9(4) 1_556 1_556 ?
O2_8 Zn4A O1_9 117.9(4) 1_556 . ?
O1_9 Zn4A O1_6 99.8(4) . . ?
O1_9 Zn4A O1_7 111.8(4) . 1_545 ?
O1_9 Zn4A C12_8 104.9(4) . 1_556 ?
O1_6 Zn3B O2_7 108.5(6) . 1_545 ?
O2_8 Zn3B O1_6 96.6(6) 1_556 . ?
O2_8 Zn3B O2_7 131.7(6) 1_556 1_545 ?
O1_7 Zn4B O1_9 91.4(5) 1_545 . ?
O1_7 Zn4B C12_9 101.7(6) 1_545 . ?
O1_8 Zn4B O1_7 129.7(7) 1_556 1_545 ?
O1_8 Zn4B O1_9 102.4(6) 1_556 . ?
O1_8 Zn4B C12_9 115.6(7) 1_556 . ?
O1_9 Zn4B C12_9 32.3(4) . . ?
O2_9 Zn4B O1_7 97.6(6) . 1_545 ?
O2_9 Zn4B O1_8 131.5(7) . 1_556 ?
O2_9 Zn4B O1_9 60.5(5) . . ?
O2_9 Zn4B C12_9 29.5(5) . . ?
C14 N3 C13 118.3(11) . . ?
C16 N4 C15 116.8(16) . . ?
C12_1 O1_1 Zn2 139.5(8) . . ?
C12_1 O2_1 Zn1 103.9(8) . . ?
N2_1 N1_1 Cu11 120.6(6) . . ?
N2_1 N1_1 C2_1 109.3(8) . . ?
C2_1 N1_1 Cu11 129.4(8) . . ?
N1_1 N2_1 Cu12 118.1(6) . . ?
C4_1 N2_1 Cu12 134.1(8) . . ?
C4_1 N2_1 N1_1 107.7(8) . . ?
N1_1 C2_1 C1_1 120.1(10) . . ?
C3_1 C2_1 N1_1 106.3(10) . . ?
C3_1 C2_1 C1_1 133.6(10) . . ?
C2_1 C3_1 C4_1 105.9(9) . . ?
C2_1 C3_1 C6_1 125.1(10) . . ?
C4_1 C3_1 C6_1 129.0(10) . . ?
N2_1 C4_1 C3_1 110.7(10) . . ?
N2_1 C4_1 C5_1 120.5(9) . . ?
C3_1 C4_1 C5_1 128.7(9) . . ?
C7_1 C6_1 C3_1 121.2(10) . . ?
C11_1 C6_1 C3_1 121.7(10) . . ?
C11_1 C6_1 C7_1 116.6(10) . . ?
C8_1 C7_1 C6_1 119.1(12) . . ?
C9_1 C8_1 C7_1 123.0(12) . . ?
C8_1 C9_1 C10_1 120.0(11) . . ?
C8_1 C9_1 C12_1 120.1(11) . . ?
C10_1 C9_1 C12_1 119.9(10) . . ?
C9_1 C10_1 C11_1 118.9(11) . . ?
C6_1 C11_1 C10_1 121.2(11) . . ?
O1_1 C12_1 O2_1 121.4(12) . . ?
O1_1 C12_1 C9_1 119.7(11) . . ?
O2_1 C12_1 C9_1 118.9(10) . . ?
C12_2 O1_2 Zn1 123.7(7) . 1_544 ?
C12_2 O2_2 Zn2 131.8(8) . 1_544 ?
N2_2 N1_2 Cu13 121.4(6) . . ?
C2_2 N1_2 Cu13 130.1(6) . . ?
C2_2 N1_2 N2_2 108.5(7) . . ?
N1_2 N2_2 Cu12 119.0(6) . . ?
C4_2 N2_2 Cu12 132.7(7) . . ?
C4_2 N2_2 N1_2 108.3(7) . . ?
N1_2 C2_2 C1_2 121.2(8) . . ?
N1_2 C2_2 C3_2 107.5(8) . . ?
C3_2 C2_2 C1_2 131.1(9) . . ?
C2_2 C3_2 C6_2 126.1(8) . . ?
C4_2 C3_2 C2_2 106.3(8) . . ?
C4_2 C3_2 C6_2 127.6(9) . . ?
N2_2 C4_2 C3_2 109.4(9) . . ?
N2_2 C4_2 C5_2 120.2(8) . . ?
C3_2 C4_2 C5_2 130.4(9) . . ?
C7_2 C6_2 C3_2 120.4(8) . . ?
C7_2 C6_2 C11_2 117.9(9) . . ?
C11_2 C6_2 C3_2 121.7(8) . . ?
C6_2 C7_2 C8_2 121.9(9) . . ?
C9_2 C8_2 C7_2 119.8(9) . . ?
C8_2 C9_2 C10_2 118.9(9) . . ?
C8_2 C9_2 C12_2 118.1(9) . . ?
C10_2 C9_2 C12_2 123.0(9) . . ?
C9_2 C10_2 C11_2 120.2(8) . . ?
C6_2 C11_2 C10_2 121.3(9) . . ?
O1_2 C12_2 O2_2 126.2(10) . . ?
O1_2 C12_2 C9_2 117.8(9) . . ?
O2_2 C12_2 C9_2 115.9(10) . . ?
C12_3 O1_3 Zn2 135.8(8) . 1_545 ?
C12_3 O2_3 Zn1 128.3(8) . 1_545 ?
N2_3 N1_3 Cu13 118.8(7) . . ?
N2_3 N1_3 C2_3 106.6(8) . . ?
C2_3 N1_3 Cu13 134.7(7) . . ?
N1_3 N2_3 Cu11 119.1(7) . . ?
C4_3 N2_3 Cu11 132.8(7) . . ?
C4_3 N2_3 N1_3 107.9(8) . . ?
N1_3 C2_3 C1_3 118.9(9) . . ?
N1_3 C2_3 C3_3 108.8(9) . . ?
C3_3 C2_3 C1_3 132.3(9) . . ?
C2_3 C3_3 C6_3 124.8(10) . . ?
C4_3 C3_3 C2_3 105.8(9) . . ?
C4_3 C3_3 C6_3 129.3(10) . . ?
N2_3 C4_3 C5_3 117.4(9) . . ?
C3_3 C4_3 N2_3 110.9(9) . . ?
C3_3 C4_3 C5_3 131.7(10) . . ?
C7_3 C6_3 C3_3 123.9(11) . . ?
C7_3 C6_3 C11_3 116.3(12) . . ?
C11_3 C6_3 C3_3 119.8(11) . . ?
C6_3 C7_3 C8_3 121.2(13) . . ?
C9_3 C8_3 C7_3 120.5(13) . . ?
C8_3 C9_3 C10_3 118.9(12) . . ?
C8_3 C9_3 C12_3 122.0(12) . . ?
C10_3 C9_3 C12_3 119.0(12) . . ?
C11_3 C10_3 C9_3 117.0(14) . . ?
C6_3 C11_3 C10_3 125.0(15) . . ?
O1_3 C12_3 O2_3 126.7(10) . . ?
O1_3 C12_3 C9_3 116.3(11) . . ?
O2_3 C12_3 C9_3 116.9(11) . . ?
C12_4 O1_4 Zn2 83.0(9) . . ?
C12_4 O2_4 Zn2 92.2(9) . . ?
N2_4 N1_4 Cu21 119.3(5) . . ?
C2_4 N1_4 Cu21 131.9(6) . . ?
C2_4 N1_4 N2_4 108.3(7) . . ?
N1_4 N2_4 Cu22 119.7(5) . . ?
C4_4 N2_4 Cu22 132.4(7) . . ?
C4_4 N2_4 N1_4 107.4(7) . . ?
N1_4 C2_4 C1_4 120.9(8) . . ?
N1_4 C2_4 C3_4 110.0(8) . . ?
C3_4 C2_4 C1_4 129.1(8) . . ?
C2_4 C3_4 C4_4 103.9(8) . . ?
C2_4 C3_4 C6_4 129.7(9) . . ?
C6_4 C3_4 C4_4 125.6(8) . . ?
N2_4 C4_4 C3_4 110.3(8) . . ?
N2_4 C4_4 C5_4 119.6(8) . . ?
C3_4 C4_4 C5_4 130.1(8) . . ?
C7_4 C6_4 C3_4 121.4(9) . . ?
C7_4 C6_4 C11_4 117.2(9) . . ?
C11_4 C6_4 C3_4 121.4(9) . . ?
C6_4 C7_4 C8_4 120.2(11) . . ?
C9_4 C8_4 C7_4 123.3(11) . . ?
C8_4 C9_4 C10_4 115.4(10) . . ?
C8_4 C9_4 C12_4 126.6(13) . . ?
C10_4 C9_4 C12_4 117.7(12) . . ?
C11_4 C10_4 C9_4 123.2(10) . . ?
C10_4 C11_4 C6_4 120.7(10) . . ?
O1_4 C12_4 Zn2 66.0(7) . . ?
O1_4 C12_4 C9_4 115.7(14) . . ?
O2_4 C12_4 Zn2 58.9(7) . . ?
O2_4 C12_4 O1_4 124.8(12) . . ?
O2_4 C12_4 C9_4 119.3(14) . . ?
C9_4 C12_4 Zn2 175.2(10) . . ?
C12_5 O1_5 Zn3A 90.9(10) . 1_554 ?
C12_5 O2_5 Zn3A 85.1(10) . 1_554 ?
N2_5 N1_5 Cu23 121.2(6) . . ?
C2_5 N1_5 Cu23 131.8(6) . . ?
C2_5 N1_5 N2_5 106.6(7) . . ?
N1_5 N2_5 Cu22 118.7(6) . . ?
C4_5 N2_5 Cu22 130.0(6) . . ?
C4_5 N2_5 N1_5 110.3(7) . . ?
N1_5 C2_5 C1_5 118.1(8) . . ?
N1_5 C2_5 C3_5 109.1(9) . . ?
C3_5 C2_5 C1_5 132.7(9) . . ?
C2_5 C3_5 C6_5 125.1(9) . . ?
C4_5 C3_5 C2_5 106.3(8) . . ?
C4_5 C3_5 C6_5 128.5(9) . . ?
N2_5 C4_5 C3_5 107.6(8) . . ?
N2_5 C4_5 C5_5 120.2(8) . . ?
C3_5 C4_5 C5_5 132.1(9) . . ?
C7_5 C6_5 C3_5 118.9(9) . . ?
C7_5 C6_5 C11_5 120.2(10) . . ?
C11_5 C6_5 C3_5 120.9(9) . . ?
C6_5 C7_5 C8_5 118.2(13) . . ?
C7_5 C8_5 C9_5 123.8(14) . . ?
C8_5 C9_5 C10_5 114.2(12) . . ?
C8_5 C9_5 C12_5 122.3(16) . . ?
C10_5 C9_5 C12_5 123.4(15) . . ?
C11_5 C10_5 C9_5 122.9(14) . . ?
C10_5 C11_5 C6_5 120.4(13) . . ?
O1_5 C12_5 Zn3A 57.6(8) . 1_554 ?
O1_5 C12_5 C9_5 116.9(17) . . ?
O2_5 C12_5 Zn3A 66.0(9) . 1_554 ?
O2_5 C12_5 O1_5 122.8(15) . . ?
O2_5 C12_5 C9_5 118.1(17) . . ?
C9_5 C12_5 Zn3A 172.2(13) . 1_554 ?
Zn4A O1_6 Zn3A 103.0(4) . . ?
C12_6 O1_6 Zn3A 87.3(10) . . ?
C12_6 O1_6 Zn4A 143.8(12) . . ?
C12_6 O1_6 Zn3B 135.3(12) . . ?
C12_6 O2_6 Zn3A 98.3(10) . . ?
N2_6 N1_6 Cu23 118.3(6) . . ?
C2_6 N1_6 Cu23 132.5(7) . . ?
C2_6 N1_6 N2_6 108.9(8) . . ?
N1_6 N2_6 Cu21 118.4(6) . . ?
C4_6 N2_6 Cu21 131.9(7) . . ?
C4_6 N2_6 N1_6 109.6(8) . . ?
N1_6 C2_6 C1_6 119.7(8) . . ?
N1_6 C2_6 C3_6 107.8(8) . . ?
C3_6 C2_6 C1_6 132.5(8) . . ?
C2_6 C3_6 C4_6 107.4(8) . . ?
C2_6 C3_6 C6_6 127.3(10) . . ?
C4_6 C3_6 C6_6 125.2(10) . . ?
N2_6 C4_6 C3_6 106.1(9) . . ?
N2_6 C4_6 C5_6 123.0(9) . . ?
C5_6 C4_6 C3_6 130.9(9) . . ?
C7_6 C6_6 C3_6 122.1(11) . . ?
C7_6 C6_6 C11_6 115.9(11) . . ?
C11_6 C6_6 C3_6 121.9(11) . . ?
C6_6 C7_6 C8_6 120.8(15) . . ?
C9_6 C8_6 C7_6 123.7(15) . . ?
C8_6 C9_6 C12_6 120.3(15) . . ?
C10_6 C9_6 C8_6 117.1(13) . . ?
C10_6 C9_6 C12_6 122.3(14) . . ?
C11_6 C10_6 C9_6 116.3(14) . . ?
C10_6 C11_6 C6_6 125.5(14) . . ?
O1_6 C12_6 O2_6 120.2(15) . . ?
O1_6 C12_6 C9_6 123.8(16) . . ?
O2_6 C12_6 C9_6 116.0(15) . . ?
Zn4A O1_7 Zn4B 55.3(4) 1_565 1_565 ?
C12_7 O1_7 Zn4A 118.0(7) . 1_565 ?
C12_7 O1_7 Zn4B 140.5(8) . 1_565 ?
C12_7 O2_7 Zn3A 141.5(7) . 1_565 ?
C12_7 O2_7 Zn3B 108.5(7) . 1_565 ?
N2_7 N1_7 Cu31 120.5(6) . . ?
C2_7 N1_7 Cu31 132.9(7) . . ?
C2_7 N1_7 N2_7 106.4(8) . . ?
N1_7 N2_7 Cu32 118.9(6) . . ?
C4_7 N2_7 Cu32 131.7(7) . . ?
C4_7 N2_7 N1_7 109.4(7) . . ?
N1_7 C2_7 C1_7 119.3(8) . . ?
N1_7 C2_7 C3_7 112.0(8) . . ?
C3_7 C2_7 C1_7 128.7(8) . . ?
C2_7 C3_7 C6_7 129.4(8) . . ?
C4_7 C3_7 C2_7 103.4(7) . . ?
C4_7 C3_7 C6_7 127.3(9) . . ?
N2_7 C4_7 C3_7 108.8(8) . . ?
N2_7 C4_7 C5_7 120.9(8) . . ?
C3_7 C4_7 C5_7 130.3(9) . . ?
C3_7 C6_7 C11_7 120.1(8) . . ?
C7_7 C6_7 C3_7 123.8(8) . . ?
C7_7 C6_7 C11_7 116.1(8) . . ?
C8_7 C7_7 C6_7 122.2(8) . . ?
C7_7 C8_7 C9_7 121.1(9) . . ?
C8_7 C9_7 C12_7 120.6(9) . . ?
C10_7 C9_7 C8_7 118.5(9) . . ?
C10_7 C9_7 C12_7 120.9(9) . . ?
C9_7 C10_7 C11_7 120.8(9) . . ?
C10_7 C11_7 C6_7 121.3(9) . . ?
O1_7 C12_7 O2_7 124.7(10) . . ?
O1_7 C12_7 C9_7 120.5(11) . . ?
O2_7 C12_7 C9_7 114.7(9) . . ?
C12_8 O1_8 Zn4B 108.0(10) . 1_554 ?
C12_8 O2_8 Zn4A 114.3(9) . 1_554 ?
C12_8 O2_8 Zn3B 148.6(11) . 1_554 ?
N2_8 N1_8 Cu32 119.6(6) . . ?
N2_8 N1_8 C2_8 108.4(7) . . ?
C2_8 N1_8 Cu32 132.0(6) . . ?
N1_8 N2_8 Cu33 121.1(6) . . ?
N1_8 N2_8 C4_8 108.6(8) . . ?
C4_8 N2_8 Cu33 129.4(7) . . ?
N1_8 C2_8 C1_8 121.5(8) . . ?
N1_8 C2_8 C3_8 108.7(8) . . ?
C3_8 C2_8 C1_8 129.7(9) . . ?
C2_8 C3_8 C4_8 105.6(8) . . ?
C2_8 C3_8 C6_8 128.6(10) . . ?
C4_8 C3_8 C6_8 125.7(9) . . ?
N2_8 C4_8 C3_8 108.8(8) . . ?
N2_8 C4_8 C5_8 122.0(10) . . ?
C3_8 C4_8 C5_8 129.2(9) . . ?
C7_8 C6_8 C3_8 118.3(9) . . ?
C11_8 C6_8 C3_8 120.1(10) . . ?
C11_8 C6_8 C7_8 121.2(10) . . ?
C6_8 C7_8 C8_8 114.0(11) . . ?
C9_8 C8_8 C7_8 125.6(12) . . ?
C8_8 C9_8 C10_8 116.1(11) . . ?
C8_8 C9_8 C12_8 122.6(13) . . ?
C10_8 C9_8 C12_8 121.3(12) . . ?
C11_8 C10_8 C9_8 122.9(12) . . ?
C6_8 C11_8 C10_8 119.8(12) . . ?
O1_8 C12_8 Zn4A 86.7(8) . 1_554 ?
O1_8 C12_8 C9_8 113.5(13) . . ?
O2_8 C12_8 Zn4A 40.7(7) . 1_554 ?
O2_8 C12_8 O1_8 127.3(13) . . ?
O2_8 C12_8 C9_8 119.1(13) . . ?
C9_8 C12_8 Zn4A 159.6(11) . 1_554 ?
C12_9 O1_9 Zn4A 122.5(8) . . ?
C12_9 O1_9 Zn4B 75.2(7) . . ?
C12_9 O2_9 Zn4B 95.3(10) . . ?
N2_9 N1_9 Cu31 118.8(6) . . ?
C2_9 N1_9 Cu31 131.9(7) . . ?
C2_9 N1_9 N2_9 108.1(8) . . ?
N1_9 N2_9 Cu33 118.8(6) . . ?
C4_9 N2_9 Cu33 132.9(7) . . ?
C4_9 N2_9 N1_9 108.2(8) . . ?
N1_9 C2_9 C1_9 118.4(9) . . ?
N1_9 C2_9 C3_9 110.6(9) . . ?
C3_9 C2_9 C1_9 130.8(10) . . ?
C2_9 C3_9 C4_9 104.1(8) . . ?
C2_9 C3_9 C6_9 127.8(10) . . ?
C4_9 C3_9 C6_9 127.4(9) . . ?
N2_9 C4_9 C3_9 109.0(8) . . ?
N2_9 C4_9 C5_9 122.8(9) . . ?
C3_9 C4_9 C5_9 128.1(9) . . ?
C7_9 C6_9 C3_9 117.9(10) . . ?
C11_9 C6_9 C3_9 122.1(11) . . ?
C11_9 C6_9 C7_9 120.0(11) . . ?
C8_9 C7_9 C6_9 122.9(11) . . ?
C9_9 C8_9 C7_9 116.8(11) . . ?
C8_9 C9_9 C10_9 124.2(10) . . ?
C8_9 C9_9 C12_9 120.6(11) . . ?
C10_9 C9_9 C12_9 115.1(11) . . ?
C9_9 C10_9 C11_9 117.7(12) . . ?
C6_9 C11_9 C10_9 118.1(14) . . ?
O1_9 C12_9 Zn4B 72.5(7) . . ?
O1_9 C12_9 C9_9 114.9(12) . . ?
O2_9 C12_9 Zn4B 55.2(7) . . ?
O2_9 C12_9 O1_9 123.8(11) . . ?
O2_9 C12_9 C9_9 121.0(14) . . ?
C9_9 C12_9 Zn4B 164.1(10) . . ?
C21_10 O21_10 Zn1 110.8(12) . . ?
C21_10 N21_10 C22_10 115.3(19) . . ?
C21_10 N21_10 C23_10 120.9(18) . . ?
C23_10 N21_10 C22_10 122.7(16) . . ?
O21_10 C21_10 N21_10 114(2) . . ?
C21_11 O21_11 Zn2 117.8(15) . . ?
C21_11 N21_11 C22_11 123(3) . . ?
C21_11 N21_11 C23_11 117(2) . . ?
C22_11 N21_11 C23_11 119(2) . . ?
N21_11 C21_11 O21_11 116(2) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.065
-6 1 0 6.130
-1 1 0 1.272
0 1 0 1.125
-2 2 0 2.546
0 2 0 2.250
1 2 0 2.786
-3 3 0 3.820
0 3 0 3.376
0 -2 1 1.920
0 -1 1 1.079
6 -1 1 6.360
0 0 1 1.083
-1 1 1 1.891
0 1 1 1.927
-3 2 1 3.585
-3 3 1 4.257
4 -3 2 4.604
-4 -1 2 4.562
0 -1 2 1.848
0 0 2 2.167
1 0 2 2.611
-2 3 2 4.654
-3 0 3 4.048
-2 2 3 4.667
-3 0 4 4.812
-1 3 4 6.516
-3 -2 5 5.412
1 -2 5 4.874
0 -1 5 4.930
0 0 5 5.425

_platon_squeeze_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 -0.013 -0.012 -0.012 2094 483 ' '
2 0.012 0.500 1.000 632 121 ' '
3 0.286 0.860 0.137 12 0 ' '
4 0.714 0.140 0.863 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'In oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5351(9)
2 0.4649(9)

_vrf_PLAT029_mo_2020s011_zn_cu_0m_5_sq 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.949 Why?
RESPONSE: The data collection strategy was optimized towards collecting
better intensities, while the crystals were weakly diffracting. As 
the crystal system is triclinic, the measurement of 0.98+ time demanded
too much time. We hoped that we shall be able to pick a better crystal
later, but this measurement was the best (according to the Olex 2 software, 
the completeness is 0.97, which might account more correctly both batches
of the twinned crystal (HKLF 5 format)).
;
_vrf_PLAT220_mo_2020s011_zn_cu_0m_5_sq 
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: The coordinated N,N-dimethylformamide solvent molecules are 
responsible for large Ueq values, which is expected (those molecules 
are terminal ligands of considerable length and the methyl groups very often
have high Ueq, particularly in porous coordination polymers with compromised
crystallinity).
;
_vrf_PLAT341_mo_2020s011_zn_cu_0m_5_sq 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01789 Ang.
RESPONSE: Confirmed. The refinement results are non-spectacular from the 
viewpoint of classic small-molecule crystallography, but quite good (R1<0.1
without SQUEEZE) compared to typical results for coordination polymers 
with large solvent-filled pores.  
;
####################################################################### 
# 
# 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_ov_sm_zn-cu-me2pzphcoo_c2_cu
_database_code_depnum_ccdc_archive 'CCDC 2105165'
loop_
_audit_author_name
_audit_author_address
'Ishtvan Boldog'
;Heinrich Heine University
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            
;
      Boldog, Ishtvan
      Institute of Inorganic Chemistry and Structural Chemistry 
      Heinrich-Heine-Universitaet Duesseldorf
      Universitaetsstr. 1
      D-40225 Duesseldorf 
      Germany
;
_chemical_name_common            ?
_chemical_name_systematic        
'catena-[dodecakis(μ-4-(4-carboxylatophenyl)- 		3,5-dimethylpyrazolato)-pentakis(N,N-dimethylformamide)-		dodeca-copper(I)-hexa-zinc(II))], 		N,N-dimethylformamide solvate'
_chemical_formula_moiety         
;
Cu12, Zn6, (C12H10N2O2)5, (C3H7NO)5 
;
_chemical_formula_sum            'C159 H155 Cu12 N29 O29 Zn6'
_chemical_formula_weight         4090.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.59569(16)
_cell_length_b                   21.94293(13)
_cell_length_c                   37.0299(3)
_cell_angle_alpha                88.0398(6)
_cell_angle_beta                 82.7812(8)
_cell_angle_gamma                82.6290(7)
_cell_volume                     11666.43(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    94375
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.0470
_cell_measurement_theta_min      2.3590
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.61a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0554
0 1 2 0.0968
0 -1 -1 0.0936
1 -2 1 0.1129
2 2 1 0.1015
1 0 2 0.0471
0 0 1 0.0426
0 0 -1 0.0013
0 -1 0 0.1261
0 1 0 0.1112
-1 0 0 0.0545

_exptl_crystal_preparation       
;
 Heating an N,N-dimethylformamide solution of Zn and Cu-salts
 and the ligand at 80-100 C. Formation together with two other 
 close coordination polymers.
;
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            169664
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 110.00   0.50    8.00    --  103.26   0.00 150.00  110
  2  ω     32.00 106.00   0.50    8.00    --  103.26 -77.00 -90.00  148
  3  ω     32.00 106.00   0.50    8.00    --  103.26 -99.00  60.00  148
  4  ω     84.00 174.00   0.50    8.00    --  103.26  77.00-180.00  180
  5  ω     32.00  66.00   0.50    8.00    --  103.26 -57.00-150.00   68
  6  ω     98.00 174.00   0.50    8.00    --  103.26  37.00 -30.00  152
  7  ω     32.00 106.00   0.50    8.00    --  103.26 -99.00 120.00  148
  8  ω     32.00 106.00   0.50    8.00    --  103.26 -77.00 150.00  148
  9  ω     98.00 175.00   0.50    8.00    --  103.26  19.00 150.00  154
 10  ω     48.00 130.00   0.50    8.00    --  103.26-151.00 -45.00  164
 11  ω     55.00 110.00   0.50    8.00    --  103.26   0.00  90.00  110
 12  ω     34.00 112.00   0.50    8.00    --  103.26-125.00  30.00  156
 13  ω     98.00 174.00   0.50    8.00    --  103.26  37.00  30.00  152
 14  ω     32.00 106.00   0.50    8.00    --  103.26 -99.00 -90.00  148
 15  ω     98.00 175.00   0.50    8.00    --  103.26  19.00 120.00  154
 16  ω     32.00  66.00   0.50    8.00    --  103.26 -57.00 -90.00   68
 17  ω     32.00 106.00   0.50    8.00    --  103.26 -99.00  90.00  148
 18  ω     32.00 106.00   0.50    8.00    --  103.26 -99.00 150.00  148
 19  ω   -120.00 -29.00   0.50    1.50    --  -48.93 -77.00-120.00  182
 20  ω    -86.00 -13.00   0.50    1.50    --  -48.93 125.00  30.00  146
 21  ω    -97.00 -42.00   0.50    1.50    --  -48.93   0.00 -60.00  110
 22  ω    -60.00  23.00   0.50    1.50    --  -48.93  57.00-180.00  166
 23  ω    -97.00 -42.00   0.50    1.50    --  -48.93   0.00-150.00  110
 24  ω   -120.00 -73.00   0.50    1.50    --  -48.93-125.00-150.00   94
 25  ω     34.00  93.00   0.50    1.50    --   48.93-125.00  60.00  118
 26  ω   -120.00 -29.00   0.50    1.50    --  -48.93 -77.00 150.00  182
 27  ω     37.00 121.00   0.50    1.50    --   48.93  57.00 -30.00  168
 28  ω     30.00 119.00   0.50    1.50    --   48.93  77.00   0.00  178
 29  ω     30.00 121.00   0.50    1.50    --   48.93  77.00  60.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36374
_reflns_number_total             41507
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2418
_refine_ls_number_reflns         41507
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+17.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O21_13-C21_13
 O21_14-C21_14
 O21_15-C21_15
 O21_16-C21_16
 O21_18-C21_18
 1.25 with sigma of 0.02
 C21_13-C23_13 = C21_13-C22_13 = C23_13-C22_13
 C21_14-C23_14 = C21_14-C22_14 = C23_14-C22_14
 C21_15-C23_15 = C21_15-C22_15 = C23_15-C22_15
 C21_16-C23_16 = C21_16-C22_16 = C23_16-C22_16
 C21_18-C23_18 = C21_18-C22_18 = C23_18-C22_18
 2.5 with sigma of 0.02
 O21_13-N21_13
 O21_14-N21_14
 O21_15-N21_15
 O21_16-N21_16
 O21_18-N21_18
 2.25 with sigma of 0.02
 N21_13-C21_13 = N21_13-C22_13
 N21_14-C21_14 = N21_14-C22_14
 N21_15-C21_15 = N21_15-C22_15
 N21_16-C21_16 = N21_16-C22_16
 N21_18-C21_18 = N21_18-C22_18
 1.3 with sigma of 0.02
 N21_13-C22_13 = N21_13-C23_13 = C23_15-N21_15 = N21_16-C23_16
 1.45 with sigma of 0.005
 C6A_12-C3_12
 1.45 with sigma of 0.01
 C9A_12-C12_12
 1.45 with sigma of 0.01
 C9B_12-C12_12
 1.45 with sigma of 0.01
 C9B_5-C12B_5
 1.45 with sigma of 0.01
 C6B_5-C3_5
 1.45 with sigma of 0.01
 C9B_9-C3_9
 1.45 with sigma of 0.01
 C6B_9-C12B_9
 1.45 with sigma of 0.01
 N21_18-C23_18
 1.45 with sigma of 0.01
 N21_16$1-C22_18
 3.1 with sigma of 0.02
3. Restrained planarity
 O21_13, C21_13, N21_13, C22_13, C23_13
 O21_14, C21_14, N21_14, C22_14, C23_14
 O21_15, C21_15, N21_15, C22_15, C23_15
 O21_16, C21_16, N21_16, C22_16, C23_16
 O21_18, C21_18, N21_18, C22_18, C23_18
 with sigma of 0.1
 C8B_5, C9B_5, C7B_5, C6B_5, C11B_5, C10B_5
 with sigma of 0.1
 O21_18, C21_18, N21_18, C22_18, C23_18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O21_18 \\sim Zn6: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Zn4 \\sim O1_2 \\sim O2_2 \\sim C12_2: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Zn4 \\sim O2_2 \\sim C12_2 \\sim O1_2 \\sim C9_2: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
C6B_5 \\sim C7B_5 \\sim C8B_5 \\sim C9B_5 \\sim C10B_5 \\sim C11B_5: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
O1B_5 \\sim O2B_5 \\sim C9A_5 \\sim C12B_5: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O2B_9 \\sim C12B_9 \\sim O1B_9 \\sim C6B_9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C12B_9 \\sim O2B_9 \\sim O1B_9 \\sim C6B_9 \\sim C7B_9 \\sim C11B_9: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01
C9B_12 \\sim C10B_12 \\sim C12_12 \\sim C8B_12: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C11B_12 \\sim C6A_12 \\sim C7A_12 \\sim C3_12: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Zn1 \\sim O21_13 \\sim C21_13 \\sim N21_13 \\sim C22_13 \\sim C23_13: within 2A
with sigma of 0.003 and sigma for terminal atoms of 0.01
Zn4 \\sim O21_15 \\sim C21_15 \\sim N21_15 \\sim C22_15 \\sim C23_15: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.06
Zn4 \\sim O21_16 \\sim C21_16 \\sim N21_16 \\sim C22_16 \\sim C23_16: within 2A
with sigma of 0.003 and sigma for terminal atoms of 0.06
Zn6 \\sim O1_17 \\sim C1_17 \\sim N1_17 \\sim C2_17 \\sim C3_17: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C9B_9 \\sim C3_9 \\sim C8B_9 \\sim C10B_9: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O21_13 \\sim C21_13 \\sim N21_13 \\sim C23_13 \\sim C22_13: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C21_18 \\sim N21_18 \\sim C22_18 \\sim C23_18 \\sim O21_18 \\sim Zn6: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
O1_17 \\sim Zn6: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.01
Uanis(C8B_12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12B_5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C23_15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2_2) \\sim Ueq, Uanis(C12_2) \\sim Ueq, Uanis(O1_2) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22_15) \\sim Ueq, Uanis(C23_15) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(O2B_9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C6A_5, C9B_5, C10B_5, C11B_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_2, O2_2, C9_2, C12_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1B)=Sof(O2B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=FVAR(1)
 Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=
 Sof(C11B)=Sof(H11B)=1-FVAR(2)
 Sof(C6A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(C8A)=Sof(H8A)=
 Sof(C7A)=Sof(H7A)=FVAR(2)
 Sof(O21)=Sof(N21)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(3)
 Sof(O21)=Sof(N21)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Sof(O1B)=Sof(O2B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=1-FVAR(4)
 Sof(O1A)=Sof(O2A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=FVAR(4)
 Sof(Zn2B)=1-FVAR(5)
 Sof(Zn2A)=FVAR(5)
7.a Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C5(H5A,H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C21(H21), C21(H21), C21(H21), C1(H1), C21(H21), C7(H7), C8(H8),
 C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8),
 C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7A(H7A), C7B(H7B),
 C8A(H8A), C8B(H8B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C7(H7),
 C8(H8), C10(H10), C11(H11), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7), C8(H8),
  C10(H10), C11(H11), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C7B(H7B),
 C8B(H8B), C10B(H10B), C11B(H11B), C7(H7), C8(H8), C10(H10), C11(H11), C7(H7),
 C8(H8), C10(H10), C11(H11), C11A(H11A), C10A(H10A), C8A(H8A), C7A(H7A),
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B)
7.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,
 H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu11 Cu 0.55529(4) 0.07006(2) 0.77297(2) 0.03936(13) Uani 1 1 d . . . . .
Cu12 Cu 0.57200(4) 0.21613(3) 0.76748(2) 0.04099(14) Uani 1 1 d . . . . .
Cu13 Cu 0.67925(4) 0.13109(3) 0.70597(2) 0.04245(14) Uani 1 1 d . . . . .
Cu21 Cu 0.35078(4) 0.16670(3) 0.75342(2) 0.04539(15) Uani 1 1 d . . . . .
Cu22 Cu 0.35568(5) 0.31277(3) 0.75188(2) 0.05262(16) Uani 1 1 d . . . . .
Cu23 Cu 0.46092(5) 0.23296(3) 0.68621(2) 0.04888(15) Uani 1 1 d . . . . .
Cu31 Cu 1.09849(5) 0.70974(3) 0.27065(2) 0.04610(15) Uani 1 1 d . . . . .
Cu32 Cu 1.09545(4) 0.85720(3) 0.28085(2) 0.04290(14) Uani 1 1 d . . . . .
Cu33 Cu 1.20042(4) 0.78560(3) 0.20919(2) 0.04321(14) Uani 1 1 d . . . . .
Cu41 Cu 0.87738(6) 0.66018(3) 0.25440(2) 0.05693(18) Uani 1 1 d . . . . .
Cu42 Cu 0.88995(5) 0.80435(3) 0.25615(2) 0.04836(15) Uani 1 1 d . . . . .
Cu43 Cu 0.98280(5) 0.72627(3) 0.18649(2) 0.04915(16) Uani 1 1 d . . . . .
Zn1 Zn 0.37980(5) 0.27258(3) 1.08120(2) 0.05340(16) Uani 1 1 d . U . . .
Zn3 Zn -0.07512(4) 0.23528(3) 1.05173(2) 0.04806(14) Uani 1 1 d . . . . .
Zn4 Zn 0.87084(5) 0.62826(2) 0.58046(2) 0.05439(16) Uani 1 1 d . U . . .
Zn5 Zn 0.64802(4) 0.72130(3) 0.56358(2) 0.04465(13) Uani 1 1 d . . . . .
Zn6 Zn 0.42168(4) 0.74448(3) 0.54652(2) 0.05279(15) Uani 1 1 d . U . . .
Zn2A Zn 0.1523(3) 0.2227(2) 1.06784(11) 0.0325(8) Uani 0.66(4) 1 d . . P A 1
Zn2B Zn 0.1465(6) 0.2385(14) 1.0661(3) 0.057(2) Uani 0.34(4) 1 d . . P A 2
O21_13 O 0.5149(4) 0.2815(3) 1.0755(2) 0.1309(12) Uani 1 1 d D U . . .
N21_13 N 0.6350(7) 0.3364(5) 1.0705(3) 0.185(2) Uani 1 1 d D U . . .
C21_13 C 0.5584(8) 0.3160(5) 1.0593(4) 0.1691(18) Uani 1 1 d D U . . .
H21_13 H 0.539768 0.331348 1.036713 0.203 Uiso 1 1 calc R . . . .
C22_13 C 0.6565(12) 0.3209(8) 1.1071(4) 0.232(5) Uani 1 1 d D U . . .
H22A_13 H 0.712704 0.338497 1.111140 0.347 Uiso 1 1 calc R . . . .
H22B_13 H 0.604322 0.337690 1.124666 0.347 Uiso 1 1 calc R . . . .
H22C_13 H 0.667056 0.276145 1.110114 0.347 Uiso 1 1 calc R . . . .
C23_13 C 0.6910(11) 0.3741(7) 1.0457(4) 0.238(5) Uani 1 1 d D U . . .
H23A_13 H 0.742807 0.384845 1.057642 0.356 Uiso 1 1 calc R . . . .
H23B_13 H 0.715502 0.351000 1.023646 0.356 Uiso 1 1 calc R . . . .
H23C_13 H 0.652232 0.411691 1.039192 0.356 Uiso 1 1 calc R . . . .
O21_14 O -0.1925(3) 0.22122(19) 1.03422(11) 0.0741(10) Uani 1 1 d D . . . .
N21_14 N -0.2660(4) 0.1748(3) 0.9951(2) 0.109(2) Uani 1 1 d D . . . .
C21_14 C -0.1905(5) 0.1929(3) 1.00553(19) 0.0898(19) Uani 1 1 d D . . . .
H21_14 H -0.132732 0.184013 0.990605 0.108 Uiso 1 1 calc R . . . .
C22_14 C -0.3534(5) 0.1815(7) 1.0166(3) 0.167(6) Uani 1 1 d D . . . .
H22A_14 H -0.394736 0.156038 1.006891 0.250 Uiso 1 1 calc GR . . . .
H22B_14 H -0.380744 0.224711 1.016126 0.250 Uiso 1 1 calc GR . . . .
H22C_14 H -0.345531 0.168538 1.041712 0.250 Uiso 1 1 calc GR . . . .
C23_14 C -0.2610(7) 0.1456(7) 0.9593(3) 0.178(6) Uani 1 1 d D . . . .
H23A_14 H -0.294098 0.173812 0.942802 0.266 Uiso 1 1 calc GR . . . .
H23B_14 H -0.289930 0.107577 0.962442 0.266 Uiso 1 1 calc GR . . . .
H23C_14 H -0.195724 0.136185 0.948977 0.266 Uiso 1 1 calc GR . . . .
O21_15 O 1.0100(7) 0.6018(4) 0.5698(3) 0.174(4) Uani 0.859(8) 1 d D U P B 2
N21_15 N 1.1255(7) 0.5239(4) 0.5528(4) 0.185(4) Uani 0.859(8) 1 d D U P B 2
C21_15 C 1.0367(8) 0.5480(5) 0.5602(4) 0.180(4) Uani 0.859(8) 1 d D U P B 2
H21_15 H 0.990358 0.522188 0.557830 0.216 Uiso 0.859(8) 1 calc R . P B 2
C22_15 C 1.2003(13) 0.5595(11) 0.5556(8) 0.332(15) Uani 0.859(8) 1 d D U P B 2
H22A_15 H 1.260019 0.534010 0.549212 0.498 Uiso 0.859(8) 1 calc R . P B 2
H22B_15 H 1.195344 0.595087 0.538988 0.498 Uiso 0.859(8) 1 calc R . P B 2
H22C_15 H 1.196538 0.573570 0.580676 0.498 Uiso 0.859(8) 1 calc R . P B 2
C23_15 C 1.1562(16) 0.4654(7) 0.5347(7) 0.306(13) Uani 0.859(8) 1 d D U P B 2
H23A_15 H 1.224272 0.457310 0.532268 0.459 Uiso 0.859(8) 1 calc R . P B 2
H23B_15 H 1.129445 0.432254 0.549089 0.459 Uiso 0.859(8) 1 calc R . P B 2
H23C_15 H 1.135459 0.467359 0.510427 0.459 Uiso 0.859(8) 1 calc R . P B 2
O21_16 O 1.016(2) 0.604(3) 0.5728(8) 0.136(13) Uani 0.141(8) 1 d D U P B 1
N21_16 N 1.1434(16) 0.5981(10) 0.6039(6) 0.142(13) Uani 0.141(8) 1 d D U P B 1
C21_16 C 1.0497(17) 0.602(2) 0.6017(7) 0.140(13) Uani 0.141(8) 1 d D U P B 1
H21_16 H 1.008518 0.603573 0.623705 0.168 Uiso 0.141(8) 1 calc R . P B 1
C22_16 C 1.2129(19) 0.596(2) 0.5742(9) 0.077(12) Uani 0.141(8) 1 d D U P B 1
H22A_16 H 1.273901 0.593079 0.582952 0.116 Uiso 0.141(8) 1 calc R . P B 1
H22B_16 H 1.210265 0.559574 0.559741 0.116 Uiso 0.141(8) 1 calc R . P B 1
H22C_16 H 1.203150 0.632983 0.559051 0.116 Uiso 0.141(8) 1 calc R . P B 1
C23_16 C 1.173(3) 0.596(4) 0.6400(8) 0.26(3) Uani 0.141(8) 1 d D U P B 1
H23A_16 H 1.241487 0.593470 0.637753 0.396 Uiso 0.141(8) 1 calc R . P B 1
H23B_16 H 1.145982 0.633720 0.652958 0.396 Uiso 0.141(8) 1 calc R . P B 1
H23C_16 H 1.153096 0.560311 0.653650 0.396 Uiso 0.141(8) 1 calc R . P B 1
O1_17 O 0.3986(7) 0.6652(4) 0.5130(3) 0.181(3) Uani 1 1 d . U . . .
N1_17 N 0.4490(9) 0.5809(5) 0.4774(3) 0.175(3) Uani 1 1 d . U . . .
C1_17 C 0.4654(12) 0.6226(7) 0.4989(4) 0.179(3) Uani 1 1 d . U . . .
H1_17 H 0.526901 0.622684 0.504808 0.215 Uiso 1 1 calc R . . . .
C2_17 C 0.3585(11) 0.5771(7) 0.4661(4) 0.193(4) Uani 1 1 d . U . . .
H2A_17 H 0.351573 0.533943 0.462417 0.290 Uiso 1 1 calc GR . . . .
H2B_17 H 0.352818 0.600364 0.443250 0.290 Uiso 1 1 calc GR . . . .
H2C_17 H 0.309736 0.594263 0.484950 0.290 Uiso 1 1 calc GR . . . .
C3_17 C 0.5311(11) 0.5411(6) 0.4581(4) 0.189(4) Uani 1 1 d . U . . .
H3A_17 H 0.511311 0.502502 0.451296 0.284 Uiso 1 1 calc GR . . . .
H3B_17 H 0.579543 0.532311 0.474264 0.284 Uiso 1 1 calc GR . . . .
H3C_17 H 0.555860 0.562682 0.436090 0.284 Uiso 1 1 calc GR . . . .
O21_18 O 0.2862(3) 0.7623(3) 0.5501(2) 0.1208(9) Uani 1 1 d D U . . .
C21_18 C 0.2276(7) 0.7478(5) 0.5420(3) 0.1555(14) Uani 1 1 d D U . . .
H21_18 H 0.240445 0.731026 0.518336 0.187 Uiso 1 1 calc R . . . .
N21_18 N 0.1384(6) 0.7459(5) 0.5556(3) 0.1713(16) Uani 1 1 d D U . . .
C22_18 C 0.1357(9) 0.7391(7) 0.5951(3) 0.188(3) Uani 1 1 d D U . . .
H22A_18 H 0.071306 0.737561 0.606064 0.282 Uiso 1 1 calc R . . . .
H22B_18 H 0.174116 0.701004 0.601009 0.282 Uiso 1 1 calc R . . . .
H22C_18 H 0.159761 0.774175 0.604628 0.282 Uiso 1 1 calc R . . . .
C23_18 C 0.0660(8) 0.7273(7) 0.5360(4) 0.196(3) Uani 1 1 d D U . . .
H23A_18 H 0.007051 0.730105 0.552073 0.294 Uiso 1 1 calc R . . . .
H23B_18 H 0.058662 0.754502 0.514689 0.294 Uiso 1 1 calc R . . . .
H23C_18 H 0.083796 0.684867 0.527964 0.294 Uiso 1 1 calc R . . . .
O1_1 O 0.2619(2) 0.18683(16) 1.03392(8) 0.0591(8) Uani 1 1 d . . . . .
O2_1 O 0.3667(3) 0.25404(14) 1.03088(8) 0.0702(11) Uani 1 1 d . . . . .
N1_1 N 0.4996(2) 0.11970(14) 0.81142(8) 0.0390(7) Uani 1 1 d . . . . .
N2_1 N 0.5109(2) 0.18104(15) 0.80870(8) 0.0392(7) Uani 1 1 d . . . . .
C1_1 C 0.4445(3) 0.04362(18) 0.85735(11) 0.0452(9) Uani 1 1 d . . . . .
H1A_1 H 0.477753 0.029674 0.878115 0.068 Uiso 1 1 calc GR . . . .
H1B_1 H 0.465189 0.015713 0.837007 0.068 Uiso 1 1 calc GR . . . .
H1C_1 H 0.377425 0.043863 0.864345 0.068 Uiso 1 1 calc GR . . . .
C2_1 C 0.4647(3) 0.10770(17) 0.84591(10) 0.0379(8) Uani 1 1 d . . . . .
C3_1 C 0.4542(3) 0.16130(18) 0.86628(10) 0.0394(8) Uani 1 1 d . . . . .
C4_1 C 0.4840(3) 0.20625(18) 0.84114(10) 0.0397(8) Uani 1 1 d . . . . .
C5_1 C 0.4849(3) 0.27323(19) 0.84554(12) 0.0482(9) Uani 1 1 d . . . . .
H5A_1 H 0.432803 0.289050 0.863453 0.072 Uiso 1 1 calc GR . . . .
H5B_1 H 0.478960 0.294566 0.822112 0.072 Uiso 1 1 calc GR . . . .
H5C_1 H 0.543676 0.280236 0.853968 0.072 Uiso 1 1 calc GR . . . .
C6_1 C 0.4232(3) 0.17108(17) 0.90544(10) 0.0387(8) Uani 1 1 d . . . . .
C7_1 C 0.3483(3) 0.14414(19) 0.92433(10) 0.0426(8) Uani 1 1 d . . . . .
H7_1 H 0.317356 0.117089 0.912048 0.051 Uiso 1 1 calc R . . . .
C8_1 C 0.3193(3) 0.15665(19) 0.96064(11) 0.0447(9) Uani 1 1 d . . . . .
H8_1 H 0.269140 0.137598 0.973015 0.054 Uiso 1 1 calc R . . . .
C9_1 C 0.3621(3) 0.19639(19) 0.97926(10) 0.0442(9) Uani 1 1 d . . . . .
C10_1 C 0.4382(3) 0.2223(2) 0.96101(11) 0.0492(9) Uani 1 1 d . . . . .
H10_1 H 0.469403 0.248998 0.973449 0.059 Uiso 1 1 calc R . . . .
C11_1 C 0.4682(3) 0.2089(2) 0.92465(11) 0.0460(9) Uani 1 1 d . . . . .
H11_1 H 0.520791 0.226011 0.912713 0.055 Uiso 1 1 calc R . . . .
C12_1 C 0.3278(3) 0.21341(19) 1.01764(11) 0.0504(10) Uani 1 1 d . . . . .
O1_2 O 0.8426(4) 0.5677(2) 0.62194(19) 0.1180(17) Uani 1 1 d . U . . .
O2_2 O 0.8265(4) 0.5308(3) 0.57248(18) 0.1305(18) Uani 1 1 d . U . . .
N1_2 N 0.6381(2) 0.25251(15) 0.72828(8) 0.0408(7) Uani 1 1 d . . . . .
N2_2 N 0.6782(3) 0.21560(15) 0.69972(9) 0.0435(7) Uani 1 1 d . . . . .
C1_2 C 0.6135(3) 0.36093(18) 0.74508(12) 0.0478(9) Uani 1 1 d . . . . .
H1A_2 H 0.589692 0.397264 0.731354 0.072 Uiso 1 1 calc GR . . . .
H1B_2 H 0.662605 0.371239 0.758720 0.072 Uiso 1 1 calc GR . . . .
H1C_2 H 0.562734 0.347353 0.762073 0.072 Uiso 1 1 calc GR . . . .
C2_2 C 0.6522(3) 0.31067(17) 0.71939(11) 0.0411(8) Uani 1 1 d . . . . .
C3_2 C 0.7019(3) 0.31197(18) 0.68415(11) 0.0434(9) Uani 1 1 d . . . . .
C4_2 C 0.7160(3) 0.2504(2) 0.67331(11) 0.0460(9) Uani 1 1 d . . . . .
C5_2 C 0.7636(3) 0.2218(2) 0.63893(12) 0.0531(10) Uani 1 1 d . . . . .
H5A_2 H 0.822046 0.239024 0.631787 0.080 Uiso 1 1 calc GR . . . .
H5B_2 H 0.723165 0.230304 0.619655 0.080 Uiso 1 1 calc GR . . . .
H5C_2 H 0.776735 0.177299 0.642734 0.080 Uiso 1 1 calc GR . . . .
C6_2 C 0.7343(3) 0.3658(2) 0.66386(12) 0.0519(10) Uani 1 1 d . . . . .
C7_2 C 0.7512(3) 0.4170(2) 0.68201(15) 0.0570(11) Uani 1 1 d . . . . .
H7_2 H 0.742469 0.417152 0.707866 0.068 Uiso 1 1 calc R . . . .
C8_2 C 0.7810(3) 0.4682(2) 0.66270(19) 0.0698(15) Uani 1 1 d . . . . .
H8_2 H 0.791407 0.502772 0.675711 0.084 Uiso 1 1 calc R . . . .
C9_2 C 0.7954(4) 0.4697(3) 0.6255(2) 0.0894(18) Uani 1 1 d . U . . .
C10_2 C 0.7812(5) 0.4191(3) 0.60726(18) 0.0843(19) Uani 1 1 d . . . . .
H10_2 H 0.792170 0.419434 0.581417 0.101 Uiso 1 1 calc R . . . .
C11_2 C 0.7514(4) 0.3671(3) 0.62527(15) 0.0704(15) Uani 1 1 d . . . . .
H11_2 H 0.742439 0.332724 0.611805 0.084 Uiso 1 1 calc R . . . .
C12_2 C 0.8229(5) 0.5255(4) 0.6055(3) 0.1084(16) Uani 1 1 d . U . . .
O1_3 O 0.8776(2) -0.29580(13) 0.60879(9) 0.0530(7) Uani 1 1 d . . . . .
O2_3 O 0.7297(2) -0.30206(13) 0.60602(8) 0.0466(6) Uani 1 1 d . . . . .
N1_3 N 0.6779(2) 0.04641(15) 0.70914(8) 0.0407(7) Uani 1 1 d . . . . .
N2_3 N 0.6208(2) 0.02064(15) 0.73628(8) 0.0399(7) Uani 1 1 d . . . . .
C1_3 C 0.7885(3) 0.0160(2) 0.65468(12) 0.0495(10) Uani 1 1 d . . . . .
H1A_3 H 0.780586 -0.009413 0.634296 0.074 Uiso 1 1 calc GR . . . .
H1B_3 H 0.852425 0.007102 0.660640 0.074 Uiso 1 1 calc GR . . . .
H1C_3 H 0.775905 0.059521 0.647842 0.074 Uiso 1 1 calc GR . . . .
C2_3 C 0.7216(3) 0.00177(18) 0.68733(10) 0.0416(8) Uani 1 1 d . . . . .
C3_3 C 0.6925(3) -0.05450(18) 0.69932(10) 0.0416(8) Uani 1 1 d . . . . .
C4_3 C 0.6292(3) -0.04036(18) 0.73070(10) 0.0418(8) Uani 1 1 d . . . . .
C5_3 C 0.5764(4) -0.0810(2) 0.75652(12) 0.0524(10) Uani 1 1 d . . . . .
H5A_3 H 0.619444 -0.115396 0.764499 0.079 Uiso 1 1 calc GR . . . .
H5B_3 H 0.528929 -0.096920 0.744274 0.079 Uiso 1 1 calc GR . . . .
H5C_3 H 0.546393 -0.057360 0.777710 0.079 Uiso 1 1 calc GR . . . .
C6_3 C 0.7190(3) -0.11408(18) 0.68144(10) 0.0423(8) Uani 1 1 d . . . . .
C7_3 C 0.8112(3) -0.1323(2) 0.66695(13) 0.0494(10) Uani 1 1 d . . . . .
H7_3 H 0.858055 -0.107716 0.670733 0.059 Uiso 1 1 calc R . . . .
C8_3 C 0.8351(3) -0.18519(19) 0.64730(13) 0.0492(9) Uani 1 1 d . . . . .
H8_3 H 0.898451 -0.197128 0.638254 0.059 Uiso 1 1 calc R . . . .
C9_3 C 0.7683(3) -0.22146(17) 0.64044(11) 0.0417(8) Uani 1 1 d . . . . .
C10_3 C 0.6766(3) -0.20438(17) 0.65528(10) 0.0418(8) Uani 1 1 d . . . . .
H10_3 H 0.630016 -0.229036 0.651230 0.050 Uiso 1 1 calc R . . . .
C11_3 C 0.6521(3) -0.15203(18) 0.67586(10) 0.0418(8) Uani 1 1 d . . . . .
H11_3 H 0.589368 -0.141745 0.686302 0.050 Uiso 1 1 calc R . . . .
C12_3 C 0.7932(3) -0.27612(18) 0.61706(11) 0.0443(9) Uani 1 1 d . . . . .
O1_4 O 0.0032(3) 0.22641(16) 1.00514(9) 0.0632(9) Uani 1 1 d . . . . .
O2_4 O 0.1159(3) 0.27348(14) 1.02129(8) 0.0570(8) Uani 1 1 d . . . . .
N1_4 N 0.2926(3) 0.21359(16) 0.79291(9) 0.0461(8) Uani 1 1 d . . . . .
N2_4 N 0.3002(3) 0.27554(17) 0.79265(10) 0.0498(8) Uani 1 1 d . . . . .
C1_4 C 0.2369(3) 0.1333(2) 0.83384(11) 0.0454(9) Uani 1 1 d . . . . .
H1A_4 H 0.247634 0.122900 0.859037 0.068 Uiso 1 1 calc GR . . . .
H1B_4 H 0.279789 0.105959 0.817284 0.068 Uiso 1 1 calc GR . . . .
H1C_4 H 0.172594 0.128407 0.830704 0.068 Uiso 1 1 calc GR . . . .
C2_4 C 0.2530(3) 0.1977(2) 0.82554(11) 0.0433(9) Uani 1 1 d . . . . .
C3_4 C 0.2348(3) 0.24986(19) 0.84773(11) 0.0449(9) Uani 1 1 d . . . . .
C4_4 C 0.2658(3) 0.29734(19) 0.82580(11) 0.0465(9) Uani 1 1 d . . . . .
C5_4 C 0.2652(4) 0.3639(2) 0.83330(13) 0.0550(11) Uani 1 1 d . . . . .
H5A_4 H 0.209346 0.378212 0.849850 0.082 Uiso 1 1 calc GR . . . .
H5B_4 H 0.265010 0.387633 0.810400 0.082 Uiso 1 1 calc GR . . . .
H5C_4 H 0.320739 0.369443 0.844553 0.082 Uiso 1 1 calc GR . . . .
C6_4 C 0.1922(3) 0.25272(19) 0.88601(11) 0.0448(9) Uani 1 1 d . . . . .
C7_4 C 0.1224(3) 0.2172(2) 0.89816(11) 0.0473(9) Uani 1 1 d . . . . .
H7_4 H 0.101375 0.191824 0.881449 0.057 Uiso 1 1 calc R . . . .
C8_4 C 0.0824(3) 0.2178(2) 0.93409(12) 0.0485(9) Uani 1 1 d . . . . .
H8_4 H 0.034131 0.193306 0.941786 0.058 Uiso 1 1 calc R . . . .
C9_4 C 0.1134(3) 0.25473(19) 0.95914(11) 0.0483(10) Uani 1 1 d . . . . .
C10_4 C 0.1837(3) 0.29060(18) 0.94701(11) 0.0478(9) Uani 1 1 d . . . . .
H10_4 H 0.205627 0.315405 0.963793 0.057 Uiso 1 1 calc R . . . .
C11_4 C 0.2221(3) 0.29064(18) 0.91087(11) 0.0468(9) Uani 1 1 d . . . . .
H11_4 H 0.268607 0.316317 0.902859 0.056 Uiso 1 1 calc R . . . .
C12_4 C 0.0756(4) 0.25193(19) 0.99794(12) 0.0514(10) Uani 1 1 d . . . . .
O1A_5 O 0.4404(8) 0.6768(4) 0.5855(3) 0.073(3) Uani 0.566(9) 1 d . . P C 1
O1B_5 O 0.4206(8) 0.6688(5) 0.5676(3) 0.063(2) Uani 0.434(9) 1 d . U P C 2
O2A_5 O 0.5944(5) 0.6479(3) 0.5797(2) 0.067(3) Uani 0.566(9) 1 d . . P C 1
O2B_5 O 0.5442(6) 0.6824(4) 0.59531(19) 0.0521(19) Uani 0.434(9) 1 d . U P C 2
N1_5 N 0.4512(3) 0.31767(16) 0.68232(10) 0.0498(8) Uani 1 1 d . . . . .
N2_5 N 0.4113(3) 0.35197(17) 0.71174(10) 0.0536(9) Uani 1 1 d . . . . .
C1_5 C 0.5180(4) 0.3323(2) 0.61843(14) 0.0624(12) Uani 1 1 d . . . . .
H1A_5 H 0.540690 0.366016 0.603251 0.094 Uiso 1 1 calc GR . . . .
H1B_5 H 0.470517 0.315159 0.606807 0.094 Uiso 1 1 calc GR . . . .
H1C_5 H 0.569960 0.300175 0.621244 0.094 Uiso 1 1 calc GR . . . .
C2_5 C 0.4766(3) 0.3561(2) 0.65508(14) 0.0548(11) Uani 1 1 d . . . . .
C3_5 C 0.4530(3) 0.4168(2) 0.66714(14) 0.0553(11) Uani 1 1 d D . . . .
C4_5 C 0.4126(4) 0.4118(2) 0.70277(14) 0.0589(11) Uani 1 1 d . . . . .
C5_5 C 0.3758(5) 0.4606(2) 0.73010(16) 0.0758(16) Uani 1 1 d . . . . .
H5A_5 H 0.426083 0.484090 0.734361 0.114 Uiso 1 1 calc GR . . . .
H5B_5 H 0.351849 0.441306 0.753016 0.114 Uiso 1 1 calc GR . . . .
H5C_5 H 0.325566 0.488236 0.720792 0.114 Uiso 1 1 calc GR . . . .
C6A_5 C 0.4671(13) 0.4745(4) 0.6457(3) 0.041(2) Uani 0.566(9) 1 d . U P C 1
C6B_5 C 0.465(3) 0.4738(9) 0.6471(8) 0.098(4) Uani 0.434(9) 1 d D U P C 2
C7A_5 C 0.3897(7) 0.5180(4) 0.6449(2) 0.052(2) Uani 0.566(9) 1 d . . P C 1
H7A_5 H 0.330421 0.511071 0.656939 0.062 Uiso 0.566(9) 1 calc R . P C 1
C7B_5 C 0.3993(15) 0.5027(9) 0.6253(6) 0.107(4) Uani 0.434(9) 1 d . U P C 2
H7B_5 H 0.345412 0.483127 0.624074 0.129 Uiso 0.434(9) 1 calc R . P C 2
C8A_5 C 0.4035(7) 0.5729(3) 0.6254(2) 0.052(2) Uani 0.566(9) 1 d . . P C 1
H8A_5 H 0.352145 0.603636 0.623387 0.063 Uiso 0.566(9) 1 calc R . P C 1
C8B_5 C 0.4060(14) 0.5602(8) 0.6046(6) 0.106(4) Uani 0.434(9) 1 d . U P C 2
H8B_5 H 0.359426 0.576897 0.590024 0.128 Uiso 0.434(9) 1 calc R . P C 2
C9A_5 C 0.4917(13) 0.5826(5) 0.6091(3) 0.049(2) Uani 0.566(9) 1 d . U P C 1
C9B_5 C 0.482(3) 0.5882(11) 0.6072(8) 0.096(4) Uani 0.434(9) 1 d D U P C 2
C10A_5 C 0.5687(7) 0.5360(5) 0.6121(3) 0.055(2) Uani 0.566(9) 1 d . . P C 1
H10A_5 H 0.629476 0.542447 0.601488 0.066 Uiso 0.566(9) 1 calc R . P C 1
C10B_5 C 0.5445(13) 0.5659(8) 0.6275(6) 0.091(3) Uani 0.434(9) 1 d . U P C 2
H10B_5 H 0.594632 0.588496 0.630055 0.109 Uiso 0.434(9) 1 calc R . P C 2
C11A_5 C 0.5538(7) 0.4814(4) 0.6306(3) 0.054(2) Uani 0.566(9) 1 d . . P C 1
H11A_5 H 0.603885 0.449718 0.632619 0.065 Uiso 0.566(9) 1 calc R . P C 1
C11B_5 C 0.5402(13) 0.5094(9) 0.6458(6) 0.092(3) Uani 0.434(9) 1 d . U P C 2
H11B_5 H 0.591387 0.493612 0.658330 0.110 Uiso 0.434(9) 1 calc R . P C 2
C12A_5 C 0.5143(8) 0.6410(8) 0.5903(4) 0.058(4) Uani 0.566(9) 1 d . . P C 1
C12B_5 C 0.4838(18) 0.6484(11) 0.5895(6) 0.054(2) Uani 0.434(9) 1 d D U P C 2
O1_6 O 0.5916(2) -0.19365(14) 0.57633(9) 0.0547(7) Uani 1 1 d . . . . .
O2_6 O 0.4360(2) -0.18817(15) 0.57838(9) 0.0584(8) Uani 1 1 d . . . . .
N1_6 N 0.4659(3) 0.14786(16) 0.68724(9) 0.0471(8) Uani 1 1 d . . . . .
N2_6 N 0.4113(3) 0.11963(16) 0.71461(9) 0.0455(8) Uani 1 1 d . . . . .
C1_6 C 0.5610(3) 0.1241(2) 0.62853(12) 0.0529(10) Uani 1 1 d . . . . .
H1A_6 H 0.545322 0.105266 0.606863 0.079 Uiso 1 1 calc GR . . . .
H1B_6 H 0.625583 0.109316 0.632100 0.079 Uiso 1 1 calc GR . . . .
H1C_6 H 0.553884 0.168896 0.625273 0.079 Uiso 1 1 calc GR . . . .
C2_6 C 0.4976(3) 0.10710(19) 0.66101(11) 0.0457(9) Uani 1 1 d . . . . .
C3_6 C 0.4627(3) 0.05178(18) 0.67073(11) 0.0431(8) Uani 1 1 d . . . . .
C4_6 C 0.4099(3) 0.06207(18) 0.70470(11) 0.0440(9) Uani 1 1 d . . . . .
C5_6 C 0.3586(3) 0.0190(2) 0.72930(12) 0.0523(10) Uani 1 1 d . . . . .
H5A_6 H 0.395344 -0.021653 0.729030 0.078 Uiso 1 1 calc GR . . . .
H5B_6 H 0.298450 0.015840 0.720840 0.078 Uiso 1 1 calc GR . . . .
H5C_6 H 0.348416 0.034633 0.754147 0.078 Uiso 1 1 calc GR . . . .
C6_6 C 0.4758(3) -0.00484(19) 0.64855(11) 0.0442(9) Uani 1 1 d . . . . .
C7_6 C 0.5604(3) -0.02484(19) 0.62842(11) 0.0450(9) Uani 1 1 d . . . . .
H7_6 H 0.611361 -0.001902 0.628420 0.054 Uiso 1 1 calc R . . . .
C8_6 C 0.5714(3) -0.07819(19) 0.60822(11) 0.0454(9) Uani 1 1 d . . . . .
H8_6 H 0.630276 -0.092080 0.595226 0.054 Uiso 1 1 calc R . . . .
C9_6 C 0.4979(3) -0.1108(2) 0.60691(11) 0.0472(9) Uani 1 1 d . . . . .
C10_6 C 0.4121(3) -0.0906(2) 0.62575(13) 0.0544(10) Uani 1 1 d . . . . .
H10_6 H 0.360501 -0.112405 0.624327 0.065 Uiso 1 1 calc R . . . .
C11_6 C 0.4015(3) -0.0380(2) 0.64695(13) 0.0542(10) Uani 1 1 d . . . . .
H11_6 H 0.342869 -0.024731 0.660362 0.065 Uiso 1 1 calc R . . . .
C12_6 C 0.5097(3) -0.16872(19) 0.58578(11) 0.0463(9) Uani 1 1 d . . . . .
O1_7 O 0.7578(2) 0.74344(17) 0.53055(9) 0.0618(8) Uani 1 1 d . . . . .
O2_7 O 0.8583(3) 0.65735(15) 0.53030(9) 0.0762(12) Uani 1 1 d . . . . .
N1_7 N 1.0447(3) 0.80969(16) 0.31916(9) 0.0453(8) Uani 1 1 d . . . . .
N2_7 N 1.0477(3) 0.74783(16) 0.31357(9) 0.0455(8) Uani 1 1 d . . . . .
C1_7 C 0.9998(4) 0.8855(2) 0.36784(12) 0.0527(10) Uani 1 1 d . . . . .
H1A_7 H 1.017294 0.883866 0.392591 0.079 Uiso 1 1 calc GR . . . .
H1B_7 H 0.935205 0.904542 0.368207 0.079 Uiso 1 1 calc GR . . . .
H1C_7 H 1.040906 0.909775 0.352017 0.079 Uiso 1 1 calc GR . . . .
C2_7 C 1.0089(3) 0.8220(2) 0.35375(11) 0.0457(9) Uani 1 1 d . . . . .
C3_7 C 0.9898(3) 0.76668(19) 0.37178(11) 0.0451(9) Uani 1 1 d . . . . .
C4_7 C 1.0154(3) 0.72162(19) 0.34523(12) 0.0462(9) Uani 1 1 d . . . . .
C5_7 C 1.0076(3) 0.65394(19) 0.34717(12) 0.0506(10) Uani 1 1 d . . . . .
H5A_7 H 0.953729 0.646196 0.364531 0.076 Uiso 1 1 calc GR . . . .
H5B_7 H 1.064297 0.631626 0.355198 0.076 Uiso 1 1 calc GR . . . .
H5C_7 H 0.999738 0.639846 0.323051 0.076 Uiso 1 1 calc GR . . . .
C6_7 C 0.9531(3) 0.7554(2) 0.41003(11) 0.0457(9) Uani 1 1 d . . . . .
C7_7 C 0.8823(3) 0.7955(2) 0.42857(11) 0.0479(9) Uani 1 1 d . . . . .
H7_7 H 0.860605 0.833195 0.417288 0.057 Uiso 1 1 calc R . . . .
C8_7 C 0.8434(3) 0.7807(2) 0.46335(11) 0.0478(9) Uani 1 1 d . . . . .
H8_7 H 0.794554 0.808264 0.475457 0.057 Uiso 1 1 calc R . . . .
C9_7 C 0.8745(3) 0.7266(2) 0.48077(11) 0.0482(9) Uani 1 1 d . . . . .
C10_7 C 0.9487(3) 0.6878(2) 0.46302(12) 0.0538(10) Uani 1 1 d . . . . .
H10_7 H 0.972425 0.651123 0.474879 0.065 Uiso 1 1 calc R . . . .
C11_7 C 0.9876(3) 0.7023(2) 0.42845(12) 0.0528(10) Uani 1 1 d . . . . .
H11_7 H 1.038771 0.675754 0.416930 0.063 Uiso 1 1 calc R . . . .
C12_7 C 0.8270(4) 0.7077(2) 0.51704(12) 0.0526(11) Uani 1 1 d . . . . .
O1_8 O 1.2254(2) 1.22664(12) 0.10968(7) 0.0472(7) Uani 1 1 d . . . . .
O2_8 O 1.3755(2) 1.19286(13) 0.10778(9) 0.0505(7) Uani 1 1 d . . . . .
N1_8 N 1.2018(2) 0.86964(15) 0.21368(8) 0.0408(7) Uani 1 1 d . . . . .
N2_8 N 1.1487(2) 0.90218(15) 0.24209(8) 0.0419(7) Uani 1 1 d . . . . .
C1_8 C 1.2944(3) 0.88769(19) 0.15470(11) 0.0444(9) Uani 1 1 d . . . . .
H1A_8 H 1.279277 0.915547 0.134457 0.067 Uiso 1 1 calc GR . . . .
H1B_8 H 1.281213 0.846328 0.149710 0.067 Uiso 1 1 calc GR . . . .
H1C_8 H 1.360565 0.886465 0.157434 0.067 Uiso 1 1 calc GR . . . .
C2_8 C 1.2364(3) 0.91032(18) 0.18932(10) 0.0389(8) Uani 1 1 d . . . . .
C3_8 C 1.2066(3) 0.96994(17) 0.20142(10) 0.0387(8) Uani 1 1 d . . . . .
C4_8 C 1.1511(3) 0.96252(18) 0.23483(10) 0.0399(8) Uani 1 1 d . . . . .
C5_8 C 1.1027(3) 1.00970(19) 0.26084(11) 0.0454(9) Uani 1 1 d . . . . .
H5A_8 H 1.112219 1.050741 0.250969 0.068 Uiso 1 1 calc R . . . .
H5B_8 H 1.036003 1.005970 0.264531 0.068 Uiso 1 1 calc R . . . .
H5C_8 H 1.128067 1.003510 0.284161 0.068 Uiso 1 1 calc R . . . .
C6_8 C 1.2282(3) 1.02755(17) 0.18274(10) 0.0382(8) Uani 1 1 d . . . . .
C7_8 C 1.1605(3) 1.07784(18) 0.17989(10) 0.0418(8) Uani 1 1 d . . . . .
H7_8 H 1.099639 1.076709 0.192236 0.050 Uiso 1 1 calc R . . . .
C8_8 C 1.1808(3) 1.12966(18) 0.15925(11) 0.0430(8) Uani 1 1 d . . . . .
H8_8 H 1.133532 1.163205 0.157210 0.052 Uiso 1 1 calc R . . . .
C9_8 C 1.2703(3) 1.13250(18) 0.14155(11) 0.0438(9) Uani 1 1 d . . . . .
C10_8 C 1.3386(3) 1.0837(2) 0.14504(12) 0.0486(9) Uani 1 1 d . . . . .
H10_8 H 1.400162 1.085662 0.133622 0.058 Uiso 1 1 calc R . . . .
C11_8 C 1.3174(3) 1.0319(2) 0.16516(12) 0.0493(10) Uani 1 1 d . . . . .
H11_8 H 1.364921 0.998423 0.167019 0.059 Uiso 1 1 calc R . . . .
C12_8 C 1.2918(3) 1.18729(18) 0.11804(11) 0.0448(9) Uani 1 1 d . . . . .
O1A_9 O 1.3612(6) 0.3262(3) 0.1303(2) 0.122(3) Uani 0.861(6) 1 d . . P D 1
O1B_9 O 1.3719(19) 0.3950(10) 0.0624(6) 0.057(5) Uani 0.139(6) 1 d . U P D 2
O2A_9 O 1.3202(5) 0.3649(3) 0.0815(2) 0.115(2) Uani 0.861(6) 1 d . . P D 1
O2B_9 O 1.3302(17) 0.3410(13) 0.1068(7) 0.039(4) Uani 0.139(6) 1 d . U P D 2
N1_9 N 1.1974(3) 0.70288(16) 0.20138(10) 0.0459(8) Uani 1 1 d . . . . .
N2_9 N 1.1553(3) 0.66837(16) 0.22940(10) 0.0479(8) Uani 1 1 d . . . . .
C1_9 C 1.2800(4) 0.6887(3) 0.13977(14) 0.0639(12) Uani 1 1 d . . . . .
H1A_9 H 1.335634 0.660288 0.131550 0.096 Uiso 1 1 calc GR . . . .
H1B_9 H 1.298042 0.729225 0.143634 0.096 Uiso 1 1 calc GR . . . .
H1C_9 H 1.237139 0.692052 0.121235 0.096 Uiso 1 1 calc GR . . . .
C2_9 C 1.2338(3) 0.6653(2) 0.17410(12) 0.0506(10) Uani 1 1 d . . . . .
C3_9 C 1.2178(3) 0.6042(2) 0.18446(13) 0.0542(11) Uani 1 1 d D U . . .
C4_9 C 1.1676(4) 0.6095(2) 0.21900(13) 0.0550(11) Uani 1 1 d . . . . .
C5_9 C 1.1268(4) 0.5610(2) 0.24323(16) 0.0681(14) Uani 1 1 d . . . . .
H5A_9 H 1.093541 0.536203 0.229004 0.102 Uiso 1 1 calc GR . . . .
H5B_9 H 1.083434 0.580598 0.263055 0.102 Uiso 1 1 calc GR . . . .
H5C_9 H 1.176878 0.534441 0.253429 0.102 Uiso 1 1 calc GR . . . .
C6A_9 C 1.3026(6) 0.4343(4) 0.1301(3) 0.086(3) Uani 0.861(6) 1 d . . P D 1
C7A_9 C 1.3022(6) 0.4376(3) 0.1665(3) 0.088(2) Uani 0.861(6) 1 d . . P D 1
H7A_9 H 1.319552 0.401700 0.180345 0.105 Uiso 0.861(6) 1 calc R . P D 1
C8A_9 C 1.2765(5) 0.4933(3) 0.1834(2) 0.0778(19) Uani 0.861(6) 1 d . . P D 1
H8A_9 H 1.279237 0.495252 0.208829 0.093 Uiso 0.861(6) 1 calc R . P D 1
C9A_9 C 1.2471(7) 0.5460(3) 0.1649(3) 0.058(2) Uani 0.861(6) 1 d . . P D 1
C10A_9 C 1.2470(5) 0.5422(4) 0.1285(2) 0.079(2) Uani 0.861(6) 1 d . . P D 1
H10A_9 H 1.229074 0.577945 0.114551 0.095 Uiso 0.861(6) 1 calc R . P D 1
C11A_9 C 1.2735(6) 0.4857(4) 0.1114(2) 0.090(3) Uani 0.861(6) 1 d . . P D 1
H11A_9 H 1.270970 0.483406 0.085975 0.108 Uiso 0.861(6) 1 calc R . P D 1
C12A_9 C 1.3298(6) 0.3698(6) 0.1129(3) 0.093(3) Uani 0.861(6) 1 d . . P D 1
C6B_9 C 1.326(3) 0.4529(13) 0.1165(9) 0.052(4) Uani 0.139(6) 1 d D U P D 2
C7B_9 C 1.247(3) 0.4506(17) 0.1376(9) 0.055(5) Uani 0.139(6) 1 d . U P D 2
H7B_9 H 1.218618 0.413764 0.140506 0.066 Uiso 0.139(6) 1 calc R . P D 2
C8B_9 C 1.205(3) 0.5046(16) 0.1557(10) 0.058(4) Uani 0.139(6) 1 d . U P D 2
H8B_9 H 1.141635 0.507816 0.165876 0.070 Uiso 0.139(6) 1 calc R . P D 2
C9B_9 C 1.260(5) 0.557(2) 0.1590(18) 0.057(3) Uani 0.139(6) 1 d D U P D 2
C10B_9 C 1.353(3) 0.5455(16) 0.1411(10) 0.059(4) Uani 0.139(6) 1 d . U P D 2
H10B_9 H 1.392073 0.576360 0.142980 0.071 Uiso 0.139(6) 1 calc R . P D 2
C11B_9 C 1.389(3) 0.4982(14) 0.1226(8) 0.055(5) Uani 0.139(6) 1 d . U P D 2
H11B_9 H 1.453442 0.492588 0.113287 0.066 Uiso 0.139(6) 1 calc R . P D 2
C12B_9 C 1.348(3) 0.3965(13) 0.0959(8) 0.047(4) Uani 0.139(6) 1 d D U P D 2
O1_10 O 0.5831(4) 0.7070(2) 0.51810(9) 0.0983(17) Uani 1 1 d . . . . .
O2_10 O 0.4730(4) 0.7747(3) 0.49755(12) 0.1048(17) Uani 1 1 d . . . . .
N1_10 N 0.8272(3) 0.70400(17) 0.29569(10) 0.0519(9) Uani 1 1 d . . . . .
N2_10 N 0.8281(3) 0.76664(16) 0.29592(9) 0.0487(8) Uani 1 1 d . . . . .
C1_10 C 0.7746(4) 0.6196(2) 0.33549(14) 0.0576(11) Uani 1 1 d . . . . .
H1A_10 H 0.715600 0.616786 0.350936 0.086 Uiso 1 1 calc GR . . . .
H1B_10 H 0.826230 0.600031 0.348078 0.086 Uiso 1 1 calc GR . . . .
H1C_10 H 0.774465 0.598658 0.312548 0.086 Uiso 1 1 calc GR . . . .
C2_10 C 0.7862(3) 0.6858(2) 0.32772(12) 0.0500(10) Uani 1 1 d . . . . .
C3_10 C 0.7580(3) 0.7383(2) 0.34972(11) 0.0483(9) Uani 1 1 d . . . . .
C4_10 C 0.7857(3) 0.78740(19) 0.32815(11) 0.0464(9) Uani 1 1 d . . . . .
C5_10 C 0.7774(4) 0.8540(2) 0.33614(12) 0.0533(11) Uani 1 1 d . . . . .
H5A_10 H 0.791560 0.859034 0.360966 0.080 Uiso 1 1 calc GR . . . .
H5B_10 H 0.713839 0.873081 0.333902 0.080 Uiso 1 1 calc GR . . . .
H5C_10 H 0.821376 0.873774 0.318816 0.080 Uiso 1 1 calc GR . . . .
C6_10 C 0.7074(3) 0.7399(2) 0.38672(12) 0.0535(11) Uani 1 1 d . . . . .
C7_10 C 0.7261(4) 0.6916(2) 0.41238(12) 0.0579(12) Uani 1 1 d . . . . .
H7_10 H 0.771800 0.657712 0.405759 0.069 Uiso 1 1 calc R . . . .
C8_10 C 0.6782(4) 0.6940(3) 0.44656(13) 0.0679(15) Uani 1 1 d . . . . .
H8_10 H 0.692918 0.662424 0.463863 0.081 Uiso 1 1 calc R . . . .
C9_10 C 0.6091(4) 0.7411(3) 0.45635(13) 0.0727(16) Uani 1 1 d . . . . .
C10_10 C 0.5902(4) 0.7887(3) 0.43132(13) 0.0698(14) Uani 1 1 d . . . . .
H10_10 H 0.542911 0.821638 0.438083 0.084 Uiso 1 1 calc R . . . .
C11_10 C 0.6387(4) 0.7886(3) 0.39725(12) 0.0584(11) Uani 1 1 d . . . . .
H11_10 H 0.625614 0.821690 0.380685 0.070 Uiso 1 1 calc R . . . .
C12_10 C 0.5495(6) 0.7438(4) 0.49302(14) 0.095(3) Uani 1 1 d . . . . .
O1_11 O 1.0959(2) 1.14660(14) 0.07451(8) 0.0504(7) Uani 1 1 d . . . . .
O2_11 O 0.9402(2) 1.16603(14) 0.08465(9) 0.0570(8) Uani 1 1 d . . . . .
N1_11 N 0.9493(3) 0.84341(15) 0.21636(9) 0.0439(7) Uani 1 1 d . . . . .
N2_11 N 0.9963(3) 0.80908(15) 0.18754(10) 0.0455(8) Uani 1 1 d . . . . .
C1_11 C 0.9009(3) 0.9509(2) 0.23318(12) 0.0505(10) Uani 1 1 d . . . . .
H1A_11 H 0.930214 0.988597 0.228279 0.076 Uiso 1 1 calc GR . . . .
H1B_11 H 0.906899 0.936729 0.258252 0.076 Uiso 1 1 calc GR . . . .
H1C_11 H 0.834848 0.959278 0.229904 0.076 Uiso 1 1 calc GR . . . .
C2_11 C 0.9476(3) 0.90256(19) 0.20751(11) 0.0445(9) Uani 1 1 d . . . . .
C3_11 C 0.9945(3) 0.90884(18) 0.17200(11) 0.0431(9) Uani 1 1 d . . . . .
C4_11 C 1.0241(3) 0.84833(19) 0.16110(11) 0.0451(9) Uani 1 1 d . . . . .
C5_11 C 1.0790(3) 0.8246(2) 0.12631(12) 0.0492(9) Uani 1 1 d . . . . .
H5A_11 H 1.063886 0.852581 0.106126 0.074 Uiso 1 1 calc GR . . . .
H5B_11 H 1.063213 0.783673 0.121684 0.074 Uiso 1 1 calc GR . . . .
H5C_11 H 1.145656 0.821886 0.128393 0.074 Uiso 1 1 calc GR . . . .
C6_11 C 1.0016(3) 0.96603(18) 0.15046(11) 0.0411(8) Uani 1 1 d . . . . .
C7_11 C 0.9266(3) 1.01273(19) 0.15257(12) 0.0471(9) Uani 1 1 d . . . . .
H7_11 H 0.871488 1.007438 0.168313 0.057 Uiso 1 1 calc R . . . .
C8_11 C 0.9310(3) 1.06639(19) 0.13226(12) 0.0480(9) Uani 1 1 d . . . . .
H8_11 H 0.878834 1.097304 0.133843 0.058 Uiso 1 1 calc R . . . .
C9_11 C 1.0119(3) 1.07538(19) 0.10939(11) 0.0444(9) Uani 1 1 d . . . . .
C10_11 C 1.0873(3) 1.02888(19) 0.10688(11) 0.0446(9) Uani 1 1 d . . . . .
H10_11 H 1.142702 1.034349 0.091345 0.053 Uiso 1 1 calc R . . . .
C11_11 C 1.0814(3) 0.97512(19) 0.12689(11) 0.0438(9) Uani 1 1 d . . . . .
H11_11 H 1.132738 0.943570 0.124603 0.053 Uiso 1 1 calc R . . . .
C12_11 C 1.0166(3) 1.13401(19) 0.08797(11) 0.0458(9) Uani 1 1 d . . . . .
O1_12 O 0.9176(3) 0.31483(14) 0.07311(9) 0.0594(8) Uani 1 1 d . . . . .
O2_12 O 1.0459(3) 0.27952(14) 0.09743(8) 0.0632(9) Uani 1 1 d . . . . .
N1_12 N 0.9256(3) 0.61492(18) 0.21386(11) 0.0585(10) Uani 1 1 d . . . . .
N2_12 N 0.9631(3) 0.64541(16) 0.18321(11) 0.0519(8) Uani 1 1 d . . . . .
C1_12 C 0.8882(6) 0.5101(2) 0.23203(16) 0.0838(19) Uani 1 1 d . . . . .
H1A_12 H 0.936415 0.475122 0.234074 0.126 Uiso 1 1 calc GR . . . .
H1B_12 H 0.833436 0.495759 0.223926 0.126 Uiso 1 1 calc GR . . . .
H1C_12 H 0.870832 0.529378 0.255811 0.126 Uiso 1 1 calc GR . . . .
C2_12 C 0.9250(4) 0.5561(2) 0.20491(14) 0.0617(12) Uani 1 1 d . . . . .
C3_12 C 0.9606(3) 0.54798(19) 0.16829(13) 0.0517(10) Uani 1 1 d D U . . .
C4_12 C 0.9832(3) 0.60494(19) 0.15594(13) 0.0490(10) Uani 1 1 d . . . . .
C5_12 C 1.0220(4) 0.6249(2) 0.11885(14) 0.0597(12) Uani 1 1 d . . . . .
H5A_12 H 1.055542 0.589269 0.105612 0.090 Uiso 1 1 calc GR . . . .
H5B_12 H 1.064835 0.655190 0.120988 0.090 Uiso 1 1 calc GR . . . .
H5C_12 H 0.971053 0.643512 0.105581 0.090 Uiso 1 1 calc GR . . . .
C6A_12 C 0.9666(19) 0.4906(7) 0.1495(7) 0.057(4) Uani 0.65(2) 1 d D U P E 1
C11A_12 C 1.0333(12) 0.4381(5) 0.1544(4) 0.073(4) Uani 0.65(2) 1 d . . P E 1
H11A_12 H 1.078920 0.440703 0.170300 0.088 Uiso 0.65(2) 1 calc R . P E 1
C10A_12 C 1.0330(13) 0.3826(6) 0.1363(4) 0.081(5) Uani 0.65(2) 1 d . . P E 1
H10A_12 H 1.072683 0.346995 0.142485 0.097 Uiso 0.65(2) 1 calc R . P E 1
C9A_12 C 0.978(3) 0.3800(8) 0.1110(8) 0.047(3) Uani 0.65(2) 1 d D . P E 1
C8A_12 C 0.9193(8) 0.4312(4) 0.1004(4) 0.059(3) Uani 0.65(2) 1 d . . P E 1
H8A_12 H 0.881697 0.428811 0.081472 0.071 Uiso 0.65(2) 1 calc R . P E 1
C7A_12 C 0.9179(8) 0.4858(4) 0.1185(3) 0.060(3) Uani 0.65(2) 1 d . U P E 1
H7A_12 H 0.882995 0.521733 0.110031 0.072 Uiso 0.65(2) 1 calc R . P E 1
C6B_12 C 0.970(3) 0.4897(12) 0.1462(9) 0.041(6) Uani 0.35(2) 1 d . . P E 2
C7B_12 C 0.8842(13) 0.4721(8) 0.1384(7) 0.066(6) Uani 0.35(2) 1 d . . P E 2
H7B_12 H 0.826137 0.495855 0.145705 0.079 Uiso 0.35(2) 1 calc R . P E 2
C8B_12 C 0.8911(13) 0.4165(9) 0.1189(7) 0.061(4) Uani 0.35(2) 1 d . U P E 2
H8B_12 H 0.836677 0.404014 0.111393 0.073 Uiso 0.35(2) 1 calc R . P E 2
C9B_12 C 0.977(6) 0.3798(18) 0.1107(18) 0.055(4) Uani 0.35(2) 1 d D U P E 2
C10B_12 C 1.0517(14) 0.3996(10) 0.1266(7) 0.052(4) Uani 0.35(2) 1 d . U P E 2
H10B_12 H 1.108781 0.373010 0.125330 0.062 Uiso 0.35(2) 1 calc R . P E 2
C11B_12 C 1.0462(16) 0.4556(11) 0.1438(7) 0.054(4) Uani 0.35(2) 1 d . U P E 2
H11B_12 H 1.098403 0.467589 0.153474 0.065 Uiso 0.35(2) 1 calc R . P E 2
C12_12 C 0.9825(3) 0.32122(18) 0.09248(11) 0.0502(10) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu11 N1_1 1.861(3) . ?
Cu11 N2_3 1.856(3) . ?
Cu12 N2_1 1.864(3) . ?
Cu12 N1_2 1.855(3) . ?
Cu13 N2_2 1.859(3) . ?
Cu13 N1_3 1.860(3) . ?
Cu21 N1_4 1.867(3) . ?
Cu21 N2_6 1.860(3) . ?
Cu22 N2_4 1.839(4) . ?
Cu22 N2_5 1.843(4) . ?
Cu23 N1_5 1.848(4) . ?
Cu23 N1_6 1.859(4) . ?
Cu31 N2_7 1.846(3) . ?
Cu31 N2_9 1.851(4) . ?
Cu32 N1_7 1.866(3) . ?
Cu32 N2_8 1.859(3) . ?
Cu33 N1_8 1.860(3) . ?
Cu33 N1_9 1.855(3) . ?
Cu41 N1_10 1.854(4) . ?
Cu41 N1_12 1.842(4) . ?
Cu42 N2_10 1.856(4) . ?
Cu42 N1_11 1.855(3) . ?
Cu43 N2_11 1.855(3) . ?
Cu43 N2_12 1.844(4) . ?
Zn1 O21_13 1.991(6) . ?
Zn1 O2_1 1.958(3) . ?
Zn1 O2_8 1.982(3) 1_446 ?
Zn1 O1A_9 2.168(8) 1_456 ?
Zn1 O2A_9 2.100(7) 1_456 ?
Zn1 O2B_9 1.82(3) 1_456 ?
Zn1 C12A_9 2.453(10) 1_456 ?
Zn3 O21_14 1.970(4) . ?
Zn3 O1_4 1.947(3) . ?
Zn3 O2_11 1.924(3) 1_446 ?
Zn3 O1_12 1.926(3) 1_456 ?
Zn4 O21_15 2.032(9) . ?
Zn4 O21_16 2.10(3) . ?
Zn4 O1_2 2.034(5) . ?
Zn4 O2_2 2.351(7) . ?
Zn4 C12_2 2.555(7) . ?
Zn4 O1_3 2.019(3) 1_565 ?
Zn4 C12_3 2.593(4) 1_565 ?
Zn4 O2_7 1.966(4) . ?
Zn5 O2_3 2.101(3) 1_565 ?
Zn5 O2A_5 1.926(5) . ?
Zn5 O2B_5 2.055(7) . ?
Zn5 O1_6 1.988(3) 1_565 ?
Zn5 O1_7 1.991(3) . ?
Zn5 O1_10 2.085(4) . ?
Zn6 O1_17 2.254(8) . ?
Zn6 O21_18 1.954(5) . ?
Zn6 O1A_5 2.052(9) . ?
Zn6 O1B_5 1.811(11) . ?
Zn6 O2_6 1.970(3) 1_565 ?
Zn6 O2_10 1.998(5) . ?
Zn6 C12_10 2.544(7) . ?
Zn2A O1_1 1.999(5) . ?
Zn2A O2_4 2.107(6) . ?
Zn2A O1_8 1.999(5) 1_446 ?
Zn2A O1_11 1.949(5) 1_446 ?
Zn2A O2_12 2.082(6) 1_456 ?
Zn2B O1_1 2.155(16) . ?
Zn2B O2_4 1.885(17) . ?
Zn2B O1_8 2.088(11) 1_446 ?
Zn2B O1_11 2.23(3) 1_446 ?
Zn2B O2_12 1.901(14) 1_456 ?
O21_13 C21_13 1.153(11) . ?
N21_13 C21_13 1.371(11) . ?
N21_13 C22_13 1.447(5) . ?
N21_13 C23_13 1.458(5) . ?
O21_14 C21_14 1.244(7) . ?
N21_14 C21_14 1.324(7) . ?
N21_14 C22_14 1.411(9) . ?
N21_14 C23_14 1.480(10) . ?
O21_15 C21_15 1.245(12) . ?
N21_15 C21_15 1.334(10) . ?
N21_15 C22_15 1.438(14) . ?
N21_15 C23_15 1.461(5) . ?
O21_16 C21_16 1.229(18) . ?
N21_16 C21_16 1.373(16) . ?
N21_16 C22_16 1.395(16) . ?
N21_16 C23_16 1.458(5) . ?
O1_17 C1_17 1.330(16) . ?
N1_17 C1_17 1.298(14) . ?
N1_17 C2_17 1.449(17) . ?
N1_17 C3_17 1.506(17) . ?
O21_18 C21_18 1.031(10) . ?
C21_18 N21_18 1.341(11) . ?
N21_18 C22_18 1.461(12) . ?
N21_18 C23_18 1.460(8) . ?
O1_1 C12_1 1.265(6) . ?
O2_1 C12_1 1.261(6) . ?
N1_1 N2_1 1.376(5) . ?
N1_1 C2_1 1.344(5) . ?
N2_1 C4_1 1.332(5) . ?
C1_1 C2_1 1.509(5) . ?
C2_1 C3_1 1.401(6) . ?
C3_1 C4_1 1.405(6) . ?
C3_1 C6_1 1.478(5) . ?
C4_1 C5_1 1.486(6) . ?
C6_1 C7_1 1.406(6) . ?
C6_1 C11_1 1.387(6) . ?
C7_1 C8_1 1.384(6) . ?
C8_1 C9_1 1.384(6) . ?
C9_1 C10_1 1.400(6) . ?
C9_1 C12_1 1.490(6) . ?
C10_1 C11_1 1.392(6) . ?
O1_2 C12_2 1.210(12) . ?
O2_2 C12_2 1.218(11) . ?
N1_2 N2_2 1.378(5) . ?
N1_2 C2_2 1.342(5) . ?
N2_2 C4_2 1.330(5) . ?
C1_2 C2_2 1.489(6) . ?
C2_2 C3_2 1.412(6) . ?
C3_2 C4_2 1.404(6) . ?
C3_2 C6_2 1.475(6) . ?
C4_2 C5_2 1.489(6) . ?
C6_2 C7_2 1.393(7) . ?
C6_2 C11_2 1.419(7) . ?
C7_2 C8_2 1.398(6) . ?
C8_2 C9_2 1.368(10) . ?
C9_2 C10_2 1.370(11) . ?
C9_2 C12_2 1.484(7) . ?
C10_2 C11_2 1.391(7) . ?
O1_3 C12_3 1.256(5) . ?
O2_3 C12_3 1.263(5) . ?
N1_3 N2_3 1.377(5) . ?
N1_3 C2_3 1.335(5) . ?
N2_3 C4_3 1.349(5) . ?
C1_3 C2_3 1.506(6) . ?
C2_3 C3_3 1.397(6) . ?
C3_3 C4_3 1.407(6) . ?
C3_3 C6_3 1.471(5) . ?
C4_3 C5_3 1.495(6) . ?
C6_3 C7_3 1.397(6) . ?
C6_3 C11_3 1.401(6) . ?
C7_3 C8_3 1.374(6) . ?
C8_3 C9_3 1.387(6) . ?
C9_3 C10_3 1.391(6) . ?
C9_3 C12_3 1.483(6) . ?
C10_3 C11_3 1.383(6) . ?
O1_4 C12_4 1.255(6) . ?
O2_4 C12_4 1.243(6) . ?
N1_4 N2_4 1.378(5) . ?
N1_4 C2_4 1.328(5) . ?
N2_4 C4_4 1.346(5) . ?
C1_4 C2_4 1.477(6) . ?
C2_4 C3_4 1.410(6) . ?
C3_4 C4_4 1.386(6) . ?
C3_4 C6_4 1.475(6) . ?
C4_4 C5_4 1.494(6) . ?
C6_4 C7_4 1.383(7) . ?
C6_4 C11_4 1.405(6) . ?
C7_4 C8_4 1.384(6) . ?
C8_4 C9_4 1.405(6) . ?
C9_4 C10_4 1.393(7) . ?
C9_4 C12_4 1.475(6) . ?
C10_4 C11_4 1.385(6) . ?
O1A_5 C12A_5 1.278(15) . ?
O1B_5 C12B_5 1.33(3) . ?
O2A_5 C12A_5 1.212(14) . ?
O2B_5 C12B_5 1.27(2) . ?
N1_5 N2_5 1.370(5) . ?
N1_5 C2_5 1.339(6) . ?
N2_5 C4_5 1.346(6) . ?
C1_5 C2_5 1.497(7) . ?
C2_5 C3_5 1.407(7) . ?
C3_5 C4_5 1.383(7) . ?
C3_5 C6A_5 1.493(10) . ?
C3_5 C6B_5 1.453(10) . ?
C4_5 C5_5 1.499(7) . ?
C6A_5 C7A_5 1.38(2) . ?
C6A_5 C11A_5 1.34(2) . ?
C6B_5 C7B_5 1.41(4) . ?
C6B_5 C11B_5 1.42(4) . ?
C7A_5 C8A_5 1.408(10) . ?
C7B_5 C8B_5 1.46(2) . ?
C8A_5 C9A_5 1.390(19) . ?
C8B_5 C9B_5 1.35(4) . ?
C9A_5 C10A_5 1.43(2) . ?
C9A_5 C12A_5 1.492(15) . ?
C9B_5 C10B_5 1.29(4) . ?
C9B_5 C12B_5 1.456(10) . ?
C10A_5 C11A_5 1.388(11) . ?
C10B_5 C11B_5 1.40(2) . ?
O1_6 C12_6 1.262(5) . ?
O2_6 C12_6 1.270(6) . ?
N1_6 N2_6 1.388(5) . ?
N1_6 C2_6 1.341(5) . ?
N2_6 C4_6 1.331(5) . ?
C1_6 C2_6 1.490(6) . ?
C2_6 C3_6 1.395(6) . ?
C3_6 C4_6 1.399(6) . ?
C3_6 C6_6 1.492(6) . ?
C4_6 C5_6 1.495(6) . ?
C6_6 C7_6 1.387(6) . ?
C6_6 C11_6 1.389(6) . ?
C7_6 C8_6 1.392(6) . ?
C8_6 C9_6 1.370(6) . ?
C9_6 C10_6 1.383(6) . ?
C9_6 C12_6 1.494(6) . ?
C10_6 C11_6 1.401(7) . ?
O1_7 C12_7 1.259(6) . ?
O2_7 C12_7 1.248(6) . ?
N1_7 N2_7 1.374(5) . ?
N1_7 C2_7 1.344(5) . ?
N2_7 C4_7 1.346(5) . ?
C1_7 C2_7 1.488(6) . ?
C2_7 C3_7 1.407(6) . ?
C3_7 C4_7 1.401(6) . ?
C3_7 C6_7 1.475(6) . ?
C4_7 C5_7 1.503(6) . ?
C6_7 C7_7 1.394(6) . ?
C6_7 C11_7 1.400(6) . ?
C7_7 C8_7 1.386(6) . ?
C8_7 C9_7 1.384(6) . ?
C9_7 C10_7 1.397(7) . ?
C9_7 C12_7 1.502(6) . ?
C10_7 C11_7 1.378(6) . ?
O1_8 C12_8 1.274(5) . ?
O2_8 C12_8 1.253(5) . ?
N1_8 N2_8 1.386(5) . ?
N1_8 C2_8 1.346(5) . ?
N2_8 C4_8 1.346(5) . ?
C1_8 C2_8 1.507(5) . ?
C2_8 C3_8 1.395(6) . ?
C3_8 C4_8 1.407(6) . ?
C3_8 C6_8 1.471(5) . ?
C4_8 C5_8 1.486(6) . ?
C6_8 C7_8 1.394(6) . ?
C6_8 C11_8 1.394(6) . ?
C7_8 C8_8 1.391(6) . ?
C8_8 C9_8 1.394(6) . ?
C9_8 C10_8 1.380(6) . ?
C9_8 C12_8 1.503(6) . ?
C10_8 C11_8 1.385(6) . ?
O1A_9 C12A_9 1.207(15) . ?
O1B_9 C12B_9 1.24(4) . ?
O2A_9 C12A_9 1.198(14) . ?
O2B_9 C12B_9 1.32(4) . ?
N1_9 N2_9 1.391(5) . ?
N1_9 C2_9 1.339(6) . ?
N2_9 C4_9 1.344(6) . ?
C1_9 C2_9 1.471(7) . ?
C2_9 C3_9 1.420(7) . ?
C3_9 C4_9 1.392(7) . ?
C3_9 C9A_9 1.480(7) . ?
C3_9 C9B_9 1.450(10) . ?
C4_9 C5_9 1.503(7) . ?
C6A_9 C7A_9 1.349(13) . ?
C6A_9 C11A_9 1.354(14) . ?
C6A_9 C12A_9 1.556(11) . ?
C7A_9 C8A_9 1.379(9) . ?
C8A_9 C9A_9 1.373(13) . ?
C9A_9 C10A_9 1.352(12) . ?
C10A_9 C11A_9 1.398(9) . ?
C6B_9 C7B_9 1.32(6) . ?
C6B_9 C11B_9 1.48(5) . ?
C6B_9 C12B_9 1.454(10) . ?
C7B_9 C8B_9 1.41(5) . ?
C8B_9 C9B_9 1.51(7) . ?
C9B_9 C10B_9 1.42(7) . ?
C10B_9 C11B_9 1.28(5) . ?
O1_10 C12_10 1.309(10) . ?
O2_10 C12_10 1.226(10) . ?
N1_10 N2_10 1.377(5) . ?
N1_10 C2_10 1.332(6) . ?
N2_10 C4_10 1.339(6) . ?
C1_10 C2_10 1.498(6) . ?
C2_10 C3_10 1.420(6) . ?
C3_10 C4_10 1.391(6) . ?
C3_10 C6_10 1.471(6) . ?
C4_10 C5_10 1.488(6) . ?
C6_10 C7_10 1.423(7) . ?
C6_10 C11_10 1.398(7) . ?
C7_10 C8_10 1.366(7) . ?
C8_10 C9_10 1.372(9) . ?
C9_10 C10_10 1.397(9) . ?
C9_10 C12_10 1.516(8) . ?
C10_10 C11_10 1.367(7) . ?
O1_11 C12_11 1.261(5) . ?
O2_11 C12_11 1.257(5) . ?
N1_11 N2_11 1.384(5) . ?
N1_11 C2_11 1.326(5) . ?
N2_11 C4_11 1.340(6) . ?
C1_11 C2_11 1.488(6) . ?
C2_11 C3_11 1.415(6) . ?
C3_11 C4_11 1.399(6) . ?
C3_11 C6_11 1.472(6) . ?
C4_11 C5_11 1.501(6) . ?
C6_11 C7_11 1.397(6) . ?
C6_11 C11_11 1.397(6) . ?
C7_11 C8_11 1.379(6) . ?
C8_11 C9_11 1.396(6) . ?
C9_11 C10_11 1.397(6) . ?
C9_11 C12_11 1.493(6) . ?
C10_11 C11_11 1.378(6) . ?
O1_12 C12_12 1.281(6) . ?
O2_12 C12_12 1.242(6) . ?
N1_12 N2_12 1.386(6) . ?
N1_12 C2_12 1.344(6) . ?
N2_12 C4_12 1.347(6) . ?
C1_12 C2_12 1.500(8) . ?
C2_12 C3_12 1.399(7) . ?
C3_12 C4_12 1.382(6) . ?
C3_12 C6A_12 1.447(10) . ?
C3_12 C6B_12 1.52(2) . ?
C4_12 C5_12 1.492(7) . ?
C6A_12 C11A_12 1.43(3) . ?
C6A_12 C7A_12 1.44(3) . ?
C11A_12 C10A_12 1.409(18) . ?
C10A_12 C9A_12 1.32(4) . ?
C9A_12 C8A_12 1.40(4) . ?
C9A_12 C12_12 1.471(7) . ?
C8A_12 C7A_12 1.389(11) . ?
C6B_12 C7B_12 1.42(5) . ?
C6B_12 C11B_12 1.25(5) . ?
C7B_12 C8B_12 1.42(2) . ?
C8B_12 C9B_12 1.41(7) . ?
C9B_12 C10B_12 1.42(8) . ?
C9B_12 C12_12 1.460(10) . ?
C10B_12 C11B_12 1.39(3) . ?

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
N2_3 Cu11 N1_1 174.93(15) . . ?
N1_2 Cu12 N2_1 176.38(15) . . ?
N2_2 Cu13 N1_3 176.18(15) . . ?
N2_6 Cu21 N1_4 178.65(16) . . ?
N2_4 Cu22 N2_5 178.44(17) . . ?
N1_5 Cu23 N1_6 175.83(16) . . ?
N2_7 Cu31 N2_9 176.06(17) . . ?
N2_8 Cu32 N1_7 178.04(16) . . ?
N1_9 Cu33 N1_8 176.01(15) . . ?
N1_12 Cu41 N1_10 178.47(18) . . ?
N1_11 Cu42 N2_10 178.64(17) . . ?
N2_12 Cu43 N2_11 175.92(17) . . ?
O21_13 Zn1 O1A_9 89.2(3) . 1_456 ?
O21_13 Zn1 O2A_9 101.3(3) . 1_456 ?
O21_13 Zn1 C12A_9 95.2(3) . 1_456 ?
O2_1 Zn1 O21_13 99.3(3) . . ?
O2_1 Zn1 O2_8 104.55(13) . 1_446 ?
O2_1 Zn1 O1A_9 157.0(3) . 1_456 ?
O2_1 Zn1 O2A_9 98.5(3) . 1_456 ?
O2_1 Zn1 C12A_9 127.7(4) . 1_456 ?
O2_8 Zn1 O21_13 102.5(2) 1_446 . ?
O2_8 Zn1 O1A_9 94.2(2) 1_446 1_456 ?
O2_8 Zn1 O2A_9 143.4(2) 1_446 1_456 ?
O2_8 Zn1 C12A_9 120.7(3) 1_446 1_456 ?
O1A_9 Zn1 C12A_9 29.5(4) 1_456 1_456 ?
O2A_9 Zn1 O1A_9 58.7(3) 1_456 1_456 ?
O2A_9 Zn1 C12A_9 29.2(4) 1_456 1_456 ?
O2B_9 Zn1 O21_13 101.5(8) 1_456 . ?
O2B_9 Zn1 O2_1 128.1(8) 1_456 . ?
O1_4 Zn3 O21_14 97.19(17) . . ?
O2_11 Zn3 O21_14 99.72(16) 1_446 . ?
O2_11 Zn3 O1_4 114.81(15) 1_446 . ?
O2_11 Zn3 O1_12 115.63(15) 1_446 1_456 ?
O1_12 Zn3 O21_14 112.62(16) 1_456 . ?
O1_12 Zn3 O1_4 114.24(15) 1_456 . ?
O21_15 Zn4 O1_2 98.1(3) . . ?
O21_15 Zn4 O2_2 95.7(3) . . ?
O21_15 Zn4 C12_2 98.1(3) . . ?
O21_16 Zn4 O2_2 98.2(18) . . ?
O21_16 Zn4 C12_2 98.8(18) . . ?
O21_16 Zn4 C12_3 122.3(15) . 1_565 ?
O1_2 Zn4 O21_16 96.9(14) . . ?
O1_2 Zn4 O2_2 56.1(3) . . ?
O1_2 Zn4 C12_2 27.7(3) . . ?
O1_2 Zn4 C12_3 94.3(2) . 1_565 ?
O2_2 Zn4 C12_2 28.4(3) . . ?
O2_2 Zn4 C12_3 133.62(19) . 1_565 ?
C12_2 Zn4 C12_3 115.3(2) . 1_565 ?
O1_3 Zn4 O21_15 97.5(3) 1_565 . ?
O1_3 Zn4 O21_16 94.0(15) 1_565 . ?
O1_3 Zn4 O1_2 100.4(2) 1_565 . ?
O1_3 Zn4 O2_2 154.57(19) 1_565 . ?
O1_3 Zn4 C12_2 127.5(3) 1_565 . ?
O1_3 Zn4 C12_3 28.27(13) 1_565 1_565 ?
O2_7 Zn4 O21_15 93.8(4) . . ?
O2_7 Zn4 O21_16 96.6(9) . . ?
O2_7 Zn4 O1_2 149.6(2) . . ?
O2_7 Zn4 O2_2 95.13(18) . . ?
O2_7 Zn4 C12_2 122.9(3) . . ?
O2_7 Zn4 O1_3 105.55(14) . 1_565 ?
O2_7 Zn4 C12_3 101.12(14) . 1_565 ?
O2A_5 Zn5 O2_3 83.25(19) . 1_565 ?
O2A_5 Zn5 O1_6 125.0(3) . 1_565 ?
O2A_5 Zn5 O1_7 137.6(3) . . ?
O2A_5 Zn5 O1_10 80.7(2) . . ?
O2B_5 Zn5 O1_10 88.5(2) . . ?
O1_6 Zn5 O2_3 101.83(12) 1_565 1_565 ?
O1_6 Zn5 O2B_5 93.0(3) 1_565 . ?
O1_6 Zn5 O1_7 97.35(14) 1_565 . ?
O1_6 Zn5 O1_10 100.98(19) 1_565 . ?
O1_7 Zn5 O2_3 91.52(14) . 1_565 ?
O1_7 Zn5 O2B_5 169.7(3) . . ?
O1_7 Zn5 O1_10 89.22(16) . . ?
O1_10 Zn5 O2_3 156.88(18) . 1_565 ?
O1_17 Zn6 C12_10 76.3(3) . . ?
O21_18 Zn6 O1_17 83.2(3) . . ?
O21_18 Zn6 O1A_5 102.7(3) . . ?
O21_18 Zn6 O2_6 94.6(2) . 1_565 ?
O21_18 Zn6 O2_10 107.1(3) . . ?
O21_18 Zn6 C12_10 132.6(3) . . ?
O1A_5 Zn6 O1_17 82.9(4) . . ?
O1A_5 Zn6 C12_10 116.3(3) . . ?
O1B_5 Zn6 O1_17 60.8(4) . . ?
O1B_5 Zn6 O21_18 94.6(4) . . ?
O1B_5 Zn6 O2_10 133.5(4) . . ?
O1B_5 Zn6 C12_10 111.0(5) . . ?
O2_6 Zn6 O1_17 176.3(3) 1_565 . ?
O2_6 Zn6 O1A_5 94.7(3) 1_565 . ?
O2_6 Zn6 O2_10 102.37(19) 1_565 . ?
O2_6 Zn6 C12_10 107.35(18) 1_565 . ?
O2_10 Zn6 O1_17 81.2(3) . . ?
O2_10 Zn6 O1A_5 144.1(3) . . ?
O2_10 Zn6 C12_10 28.2(3) . . ?
O1_1 Zn2A O2_4 83.8(2) . . ?
O1_1 Zn2A O2_12 166.5(3) . 1_456 ?
O1_8 Zn2A O1_1 94.3(2) 1_446 . ?
O1_8 Zn2A O2_4 141.0(2) 1_446 . ?
O1_8 Zn2A O2_12 87.0(2) 1_446 1_456 ?
O1_11 Zn2A O1_1 94.8(2) 1_446 . ?
O1_11 Zn2A O2_4 112.7(2) 1_446 . ?
O1_11 Zn2A O1_8 106.3(3) 1_446 1_446 ?
O1_11 Zn2A O2_12 97.7(2) 1_446 1_456 ?
O2_12 Zn2A O2_4 86.8(2) 1_456 . ?
O1_1 Zn2B O1_11 83.0(10) . 1_446 ?
O2_4 Zn2B O1_1 85.3(4) . . ?
O2_4 Zn2B O1_8 154.0(12) . 1_446 ?
O2_4 Zn2B O1_11 109.9(7) . 1_446 ?
O2_4 Zn2B O2_12 98.9(10) . 1_456 ?
O1_8 Zn2B O1_1 87.4(6) 1_446 . ?
O1_8 Zn2B O1_11 93.9(10) 1_446 1_446 ?
O2_12 Zn2B O1_1 175.6(14) 1_456 . ?
O2_12 Zn2B O1_8 89.5(4) 1_456 1_446 ?
O2_12 Zn2B O1_11 94.2(7) 1_456 1_446 ?
C21_13 O21_13 Zn1 132.8(9) . . ?
C21_13 N21_13 C22_13 118.6(9) . . ?
C21_13 N21_13 C23_13 119.4(10) . . ?
C22_13 N21_13 C23_13 122.0(11) . . ?
O21_13 C21_13 N21_13 124.6(12) . . ?
C21_14 O21_14 Zn3 119.8(4) . . ?
C21_14 N21_14 C22_14 123.1(7) . . ?
C21_14 N21_14 C23_14 120.1(7) . . ?
C22_14 N21_14 C23_14 116.8(6) . . ?
O21_14 C21_14 N21_14 122.3(7) . . ?
C21_15 O21_15 Zn4 118.2(9) . . ?
C21_15 N21_15 C22_15 121.4(11) . . ?
C21_15 N21_15 C23_15 124.3(13) . . ?
C22_15 N21_15 C23_15 113.2(11) . . ?
O21_15 C21_15 N21_15 125.0(12) . . ?
C21_16 O21_16 Zn4 112(2) . . ?
C21_16 N21_16 C22_16 125.2(13) . . ?
C21_16 N21_16 C23_16 117.7(16) . . ?
C22_16 N21_16 C23_16 117.0(15) . . ?
O21_16 C21_16 N21_16 124(2) . . ?
C1_17 O1_17 Zn6 124.7(9) . . ?
C1_17 N1_17 C2_17 123.8(14) . . ?
C1_17 N1_17 C3_17 117.9(14) . . ?
C2_17 N1_17 C3_17 117.4(11) . . ?
N1_17 C1_17 O1_17 121.9(15) . . ?
C21_18 O21_18 Zn6 143.5(8) . . ?
O21_18 C21_18 N21_18 137.8(13) . . ?
C21_18 N21_18 C22_18 106.9(9) . . ?
C21_18 N21_18 C23_18 125.9(11) . . ?
C23_18 N21_18 C22_18 122.4(10) . . ?
C12_1 O1_1 Zn2A 128.6(3) . . ?
C12_1 O1_1 Zn2B 120.7(8) . . ?
C12_1 O2_1 Zn1 131.8(3) . . ?
N2_1 N1_1 Cu11 117.3(2) . . ?
C2_1 N1_1 Cu11 133.3(3) . . ?
C2_1 N1_1 N2_1 107.9(3) . . ?
N1_1 N2_1 Cu12 122.9(2) . . ?
C4_1 N2_1 Cu12 127.8(3) . . ?
C4_1 N2_1 N1_1 108.6(3) . . ?
N1_1 C2_1 C1_1 120.3(3) . . ?
N1_1 C2_1 C3_1 109.6(3) . . ?
C3_1 C2_1 C1_1 130.1(3) . . ?
C2_1 C3_1 C4_1 104.3(3) . . ?
C2_1 C3_1 C6_1 130.2(4) . . ?
C4_1 C3_1 C6_1 125.5(4) . . ?
N2_1 C4_1 C3_1 109.6(3) . . ?
N2_1 C4_1 C5_1 119.9(4) . . ?
C3_1 C4_1 C5_1 130.4(4) . . ?
C7_1 C6_1 C3_1 122.7(4) . . ?
C11_1 C6_1 C3_1 119.4(4) . . ?
C11_1 C6_1 C7_1 117.9(4) . . ?
C8_1 C7_1 C6_1 120.6(4) . . ?
C9_1 C8_1 C7_1 121.2(4) . . ?
C8_1 C9_1 C10_1 118.7(4) . . ?
C8_1 C9_1 C12_1 121.8(4) . . ?
C10_1 C9_1 C12_1 119.5(4) . . ?
C11_1 C10_1 C9_1 120.0(4) . . ?
C6_1 C11_1 C10_1 121.5(4) . . ?
O1_1 C12_1 C9_1 117.9(4) . . ?
O2_1 C12_1 O1_1 125.7(4) . . ?
O2_1 C12_1 C9_1 116.4(4) . . ?
C12_2 O1_2 Zn4 100.9(6) . . ?
C12_2 O2_2 Zn4 85.2(6) . . ?
N2_2 N1_2 Cu12 117.7(2) . . ?
C2_2 N1_2 Cu12 133.8(3) . . ?
C2_2 N1_2 N2_2 108.3(3) . . ?
N1_2 N2_2 Cu13 118.0(2) . . ?
C4_2 N2_2 Cu13 132.9(3) . . ?
C4_2 N2_2 N1_2 108.9(3) . . ?
N1_2 C2_2 C1_2 119.7(3) . . ?
N1_2 C2_2 C3_2 108.9(4) . . ?
C3_2 C2_2 C1_2 131.3(3) . . ?
C2_2 C3_2 C6_2 127.5(4) . . ?
C4_2 C3_2 C2_2 104.6(3) . . ?
C4_2 C3_2 C6_2 127.9(4) . . ?
N2_2 C4_2 C3_2 109.4(4) . . ?
N2_2 C4_2 C5_2 119.9(4) . . ?
C3_2 C4_2 C5_2 130.7(4) . . ?
C7_2 C6_2 C3_2 121.1(4) . . ?
C7_2 C6_2 C11_2 117.3(4) . . ?
C11_2 C6_2 C3_2 121.7(4) . . ?
C6_2 C7_2 C8_2 120.9(5) . . ?
C9_2 C8_2 C7_2 121.4(6) . . ?
C8_2 C9_2 C10_2 118.4(5) . . ?
C8_2 C9_2 C12_2 120.6(8) . . ?
C10_2 C9_2 C12_2 121.0(8) . . ?
C9_2 C10_2 C11_2 122.3(6) . . ?
C10_2 C11_2 C6_2 119.7(6) . . ?
O1_2 C12_2 Zn4 51.4(3) . . ?
O1_2 C12_2 O2_2 117.8(6) . . ?
O1_2 C12_2 C9_2 120.0(9) . . ?
O2_2 C12_2 Zn4 66.4(4) . . ?
O2_2 C12_2 C9_2 122.2(10) . . ?
C9_2 C12_2 Zn4 171.3(8) . . ?
C12_3 O1_3 Zn4 102.2(3) . 1_545 ?
C12_3 O2_3 Zn5 131.2(3) . 1_545 ?
N2_3 N1_3 Cu13 120.6(2) . . ?
C2_3 N1_3 Cu13 130.8(3) . . ?
C2_3 N1_3 N2_3 108.5(3) . . ?
N1_3 N2_3 Cu11 119.3(2) . . ?
C4_3 N2_3 Cu11 132.5(3) . . ?
C4_3 N2_3 N1_3 108.1(3) . . ?
N1_3 C2_3 C1_3 120.9(4) . . ?
N1_3 C2_3 C3_3 109.7(3) . . ?
C3_3 C2_3 C1_3 129.3(4) . . ?
C2_3 C3_3 C4_3 104.7(3) . . ?
C2_3 C3_3 C6_3 126.8(4) . . ?
C4_3 C3_3 C6_3 128.5(4) . . ?
N2_3 C4_3 C3_3 109.0(3) . . ?
N2_3 C4_3 C5_3 120.3(4) . . ?
C3_3 C4_3 C5_3 130.7(4) . . ?
C7_3 C6_3 C3_3 120.7(4) . . ?
C7_3 C6_3 C11_3 117.9(4) . . ?
C11_3 C6_3 C3_3 121.2(4) . . ?
C8_3 C7_3 C6_3 121.0(4) . . ?
C7_3 C8_3 C9_3 121.2(4) . . ?
C8_3 C9_3 C10_3 118.3(4) . . ?
C8_3 C9_3 C12_3 121.0(4) . . ?
C10_3 C9_3 C12_3 120.7(4) . . ?
C11_3 C10_3 C9_3 121.0(4) . . ?
C10_3 C11_3 C6_3 120.5(4) . . ?
O1_3 C12_3 Zn4 49.6(2) . 1_545 ?
O1_3 C12_3 O2_3 121.3(4) . . ?
O1_3 C12_3 C9_3 118.8(4) . . ?
O2_3 C12_3 Zn4 71.8(2) . 1_545 ?
O2_3 C12_3 C9_3 119.8(4) . . ?
C9_3 C12_3 Zn4 168.0(3) . 1_545 ?
C12_4 O1_4 Zn3 122.6(3) . . ?
C12_4 O2_4 Zn2A 122.4(3) . . ?
C12_4 O2_4 Zn2B 129.1(8) . . ?
N2_4 N1_4 Cu21 119.0(3) . . ?
C2_4 N1_4 Cu21 131.7(3) . . ?
C2_4 N1_4 N2_4 108.5(3) . . ?
N1_4 N2_4 Cu22 120.2(3) . . ?
C4_4 N2_4 Cu22 131.6(3) . . ?
C4_4 N2_4 N1_4 108.1(4) . . ?
N1_4 C2_4 C1_4 120.5(4) . . ?
N1_4 C2_4 C3_4 109.1(4) . . ?
C3_4 C2_4 C1_4 130.4(4) . . ?
C2_4 C3_4 C6_4 127.1(4) . . ?
C4_4 C3_4 C2_4 105.1(4) . . ?
C4_4 C3_4 C6_4 127.8(4) . . ?
N2_4 C4_4 C3_4 109.2(4) . . ?
N2_4 C4_4 C5_4 119.7(4) . . ?
C3_4 C4_4 C5_4 131.1(4) . . ?
C7_4 C6_4 C3_4 120.1(4) . . ?
C7_4 C6_4 C11_4 118.8(4) . . ?
C11_4 C6_4 C3_4 121.1(4) . . ?
C6_4 C7_4 C8_4 121.6(4) . . ?
C7_4 C8_4 C9_4 119.8(4) . . ?
C8_4 C9_4 C12_4 119.7(4) . . ?
C10_4 C9_4 C8_4 118.9(4) . . ?
C10_4 C9_4 C12_4 121.3(4) . . ?
C11_4 C10_4 C9_4 121.0(4) . . ?
C10_4 C11_4 C6_4 120.0(4) . . ?
O1_4 C12_4 C9_4 116.0(4) . . ?
O2_4 C12_4 O1_4 123.9(4) . . ?
O2_4 C12_4 C9_4 120.0(4) . . ?
C12A_5 O1A_5 Zn6 128.6(8) . . ?
C12B_5 O1B_5 Zn6 119.9(11) . . ?
C12A_5 O2A_5 Zn5 130.0(10) . . ?
C12B_5 O2B_5 Zn5 135.2(12) . . ?
N2_5 N1_5 Cu23 119.0(3) . . ?
C2_5 N1_5 Cu23 132.6(3) . . ?
C2_5 N1_5 N2_5 108.4(4) . . ?
N1_5 N2_5 Cu22 118.8(3) . . ?
C4_5 N2_5 Cu22 132.1(4) . . ?
C4_5 N2_5 N1_5 108.6(4) . . ?
N1_5 C2_5 C1_5 121.0(4) . . ?
N1_5 C2_5 C3_5 108.7(4) . . ?
C3_5 C2_5 C1_5 130.2(4) . . ?
C2_5 C3_5 C6A_5 127.1(6) . . ?
C2_5 C3_5 C6B_5 128.6(14) . . ?
C4_5 C3_5 C2_5 105.4(4) . . ?
C4_5 C3_5 C6A_5 127.4(6) . . ?
C4_5 C3_5 C6B_5 125.9(14) . . ?
N2_5 C4_5 C3_5 109.0(4) . . ?
N2_5 C4_5 C5_5 120.7(5) . . ?
C3_5 C4_5 C5_5 130.3(5) . . ?
C7A_5 C6A_5 C3_5 116.6(11) . . ?
C11A_5 C6A_5 C3_5 117.8(12) . . ?
C11A_5 C6A_5 C7A_5 125.5(8) . . ?
C7B_5 C6B_5 C3_5 122(3) . . ?
C7B_5 C6B_5 C11B_5 109.2(13) . . ?
C11B_5 C6B_5 C3_5 128(3) . . ?
C6A_5 C7A_5 C8A_5 116.6(9) . . ?
C6B_5 C7B_5 C8B_5 125.9(19) . . ?
C9A_5 C8A_5 C7A_5 120.5(9) . . ?
C9B_5 C8B_5 C7B_5 116(2) . . ?
C8A_5 C9A_5 C10A_5 119.5(10) . . ?
C8A_5 C9A_5 C12A_5 124.2(12) . . ?
C10A_5 C9A_5 C12A_5 116.1(12) . . ?
C8B_5 C9B_5 C12B_5 116(3) . . ?
C10B_5 C9B_5 C8B_5 122(2) . . ?
C10B_5 C9B_5 C12B_5 122(3) . . ?
C11A_5 C10A_5 C9A_5 119.5(10) . . ?
C9B_5 C10B_5 C11B_5 121.6(19) . . ?
C6A_5 C11A_5 C10A_5 118.4(10) . . ?
C10B_5 C11B_5 C6B_5 125.0(19) . . ?
O1A_5 C12A_5 C9A_5 111.3(12) . . ?
O2A_5 C12A_5 O1A_5 128.3(14) . . ?
O2A_5 C12A_5 C9A_5 120.2(12) . . ?
O1B_5 C12B_5 C9B_5 120(2) . . ?
O2B_5 C12B_5 O1B_5 119.2(18) . . ?
O2B_5 C12B_5 C9B_5 121(2) . . ?
C12_6 O1_6 Zn5 134.3(3) . 1_545 ?
C12_6 O2_6 Zn6 129.5(3) . 1_545 ?
N2_6 N1_6 Cu23 119.3(3) . . ?
C2_6 N1_6 Cu23 130.0(3) . . ?
C2_6 N1_6 N2_6 108.8(3) . . ?
N1_6 N2_6 Cu21 118.6(3) . . ?
C4_6 N2_6 Cu21 133.8(3) . . ?
C4_6 N2_6 N1_6 107.5(3) . . ?
N1_6 C2_6 C1_6 120.7(4) . . ?
N1_6 C2_6 C3_6 108.7(4) . . ?
C3_6 C2_6 C1_6 130.6(4) . . ?
C2_6 C3_6 C4_6 105.2(4) . . ?
C2_6 C3_6 C6_6 126.8(4) . . ?
C4_6 C3_6 C6_6 127.9(4) . . ?
N2_6 C4_6 C3_6 109.8(4) . . ?
N2_6 C4_6 C5_6 120.3(4) . . ?
C3_6 C4_6 C5_6 129.9(4) . . ?
C7_6 C6_6 C3_6 121.7(4) . . ?
C7_6 C6_6 C11_6 118.5(4) . . ?
C11_6 C6_6 C3_6 119.9(4) . . ?
C6_6 C7_6 C8_6 120.7(4) . . ?
C9_6 C8_6 C7_6 120.6(4) . . ?
C8_6 C9_6 C10_6 119.8(4) . . ?
C8_6 C9_6 C12_6 120.8(4) . . ?
C10_6 C9_6 C12_6 119.4(4) . . ?
C9_6 C10_6 C11_6 119.8(4) . . ?
C6_6 C11_6 C10_6 120.7(4) . . ?
O1_6 C12_6 O2_6 125.5(4) . . ?
O1_6 C12_6 C9_6 117.5(4) . . ?
O2_6 C12_6 C9_6 117.0(4) . . ?
C12_7 O1_7 Zn5 127.3(3) . . ?
C12_7 O2_7 Zn4 133.0(3) . . ?
N2_7 N1_7 Cu32 117.4(3) . . ?
C2_7 N1_7 Cu32 133.4(3) . . ?
C2_7 N1_7 N2_7 109.0(3) . . ?
N1_7 N2_7 Cu31 123.9(3) . . ?
C4_7 N2_7 Cu31 128.1(3) . . ?
C4_7 N2_7 N1_7 107.8(3) . . ?
N1_7 C2_7 C1_7 120.9(4) . . ?
N1_7 C2_7 C3_7 108.8(4) . . ?
C3_7 C2_7 C1_7 130.2(4) . . ?
C2_7 C3_7 C6_7 129.8(4) . . ?
C4_7 C3_7 C2_7 104.7(3) . . ?
C4_7 C3_7 C6_7 125.5(4) . . ?
N2_7 C4_7 C3_7 109.7(4) . . ?
N2_7 C4_7 C5_7 119.9(4) . . ?
C3_7 C4_7 C5_7 130.4(4) . . ?
C7_7 C6_7 C3_7 121.9(4) . . ?
C7_7 C6_7 C11_7 118.1(4) . . ?
C11_7 C6_7 C3_7 120.0(4) . . ?
C8_7 C7_7 C6_7 120.5(4) . . ?
C9_7 C8_7 C7_7 121.2(4) . . ?
C8_7 C9_7 C10_7 118.5(4) . . ?
C8_7 C9_7 C12_7 121.4(4) . . ?
C10_7 C9_7 C12_7 120.1(4) . . ?
C11_7 C10_7 C9_7 120.5(4) . . ?
C10_7 C11_7 C6_7 121.1(4) . . ?
O1_7 C12_7 C9_7 116.6(4) . . ?
O2_7 C12_7 O1_7 126.4(4) . . ?
O2_7 C12_7 C9_7 117.0(4) . . ?
Zn2A O1_8 Zn2B 9.6(7) 1_664 1_664 ?
C12_8 O1_8 Zn2A 126.6(3) . 1_664 ?
C12_8 O1_8 Zn2B 134.7(7) . 1_664 ?
C12_8 O2_8 Zn1 107.8(3) . 1_664 ?
N2_8 N1_8 Cu33 121.6(2) . . ?
C2_8 N1_8 Cu33 129.3(3) . . ?
C2_8 N1_8 N2_8 108.1(3) . . ?
N1_8 N2_8 Cu32 117.5(2) . . ?
C4_8 N2_8 Cu32 134.4(3) . . ?
C4_8 N2_8 N1_8 108.1(3) . . ?
N1_8 C2_8 C1_8 119.7(3) . . ?
N1_8 C2_8 C3_8 109.6(3) . . ?
C3_8 C2_8 C1_8 130.7(3) . . ?
C2_8 C3_8 C4_8 104.9(3) . . ?
C2_8 C3_8 C6_8 126.9(4) . . ?
C4_8 C3_8 C6_8 128.1(4) . . ?
N2_8 C4_8 C3_8 109.3(3) . . ?
N2_8 C4_8 C5_8 121.1(3) . . ?
C3_8 C4_8 C5_8 129.6(4) . . ?
C7_8 C6_8 C3_8 122.2(4) . . ?
C7_8 C6_8 C11_8 117.6(4) . . ?
C11_8 C6_8 C3_8 120.1(4) . . ?
C8_8 C7_8 C6_8 121.0(4) . . ?
C7_8 C8_8 C9_8 120.2(4) . . ?
C8_8 C9_8 C12_8 120.5(4) . . ?
C10_8 C9_8 C8_8 119.3(4) . . ?
C10_8 C9_8 C12_8 120.2(4) . . ?
C9_8 C10_8 C11_8 120.1(4) . . ?
C10_8 C11_8 C6_8 121.7(4) . . ?
O1_8 C12_8 C9_8 119.6(4) . . ?
O2_8 C12_8 O1_8 122.3(4) . . ?
O2_8 C12_8 C9_8 118.1(4) . . ?
C12A_9 O1A_9 Zn1 88.5(8) . 1_654 ?
C12A_9 O2A_9 Zn1 92.0(8) . 1_654 ?
N2_9 N1_9 Cu33 117.9(3) . . ?
C2_9 N1_9 Cu33 133.4(3) . . ?
C2_9 N1_9 N2_9 108.5(3) . . ?
N1_9 N2_9 Cu31 117.4(3) . . ?
C4_9 N2_9 Cu31 134.9(3) . . ?
C4_9 N2_9 N1_9 107.7(4) . . ?
N1_9 C2_9 C1_9 121.5(4) . . ?
N1_9 C2_9 C3_9 109.0(4) . . ?
C3_9 C2_9 C1_9 129.5(4) . . ?
C2_9 C3_9 C9A_9 130.2(5) . . ?
C2_9 C3_9 C9B_9 116(3) . . ?
C4_9 C3_9 C2_9 104.6(4) . . ?
C4_9 C3_9 C9A_9 125.2(5) . . ?
C4_9 C3_9 C9B_9 140(3) . . ?
N2_9 C4_9 C3_9 110.1(4) . . ?
N2_9 C4_9 C5_9 120.4(4) . . ?
C3_9 C4_9 C5_9 129.5(4) . . ?
C7A_9 C6A_9 C11A_9 118.6(7) . . ?
C7A_9 C6A_9 C12A_9 117.1(9) . . ?
C11A_9 C6A_9 C12A_9 124.1(9) . . ?
C6A_9 C7A_9 C8A_9 119.8(8) . . ?
C9A_9 C8A_9 C7A_9 122.4(8) . . ?
C8A_9 C9A_9 C3_9 120.3(8) . . ?
C10A_9 C9A_9 C3_9 122.2(8) . . ?
C10A_9 C9A_9 C8A_9 117.5(6) . . ?
C9A_9 C10A_9 C11A_9 119.9(8) . . ?
C6A_9 C11A_9 C10A_9 121.7(8) . . ?
O1A_9 C12A_9 Zn1 62.0(6) . 1_654 ?
O1A_9 C12A_9 C6A_9 121.4(11) . . ?
O2A_9 C12A_9 Zn1 58.8(6) . 1_654 ?
O2A_9 C12A_9 O1A_9 120.8(11) . . ?
O2A_9 C12A_9 C6A_9 117.7(12) . . ?
C6A_9 C12A_9 Zn1 175.0(8) . 1_654 ?
C7B_9 C6B_9 C11B_9 121(3) . . ?
C7B_9 C6B_9 C12B_9 109(3) . . ?
C12B_9 C6B_9 C11B_9 128(4) . . ?
C6B_9 C7B_9 C8B_9 118(3) . . ?
C7B_9 C8B_9 C9B_9 120(3) . . ?
C3_9 C9B_9 C8B_9 116(4) . . ?
C10B_9 C9B_9 C3_9 131(5) . . ?
C10B_9 C9B_9 C8B_9 112(2) . . ?
C11B_9 C10B_9 C9B_9 127(4) . . ?
C10B_9 C11B_9 C6B_9 117(4) . . ?
O1B_9 C12B_9 O2B_9 108(2) . . ?
O1B_9 C12B_9 C6B_9 124(3) . . ?
O2B_9 C12B_9 C6B_9 127(3) . . ?
C12_10 O1_10 Zn5 133.3(4) . . ?
C12_10 O2_10 Zn6 101.5(5) . . ?
N2_10 N1_10 Cu41 119.9(3) . . ?
C2_10 N1_10 Cu41 131.2(3) . . ?
C2_10 N1_10 N2_10 108.9(4) . . ?
N1_10 N2_10 Cu42 118.7(3) . . ?
C4_10 N2_10 Cu42 132.9(3) . . ?
C4_10 N2_10 N1_10 108.3(3) . . ?
N1_10 C2_10 C1_10 121.2(4) . . ?
N1_10 C2_10 C3_10 108.5(4) . . ?
C3_10 C2_10 C1_10 130.4(4) . . ?
C2_10 C3_10 C6_10 127.1(4) . . ?
C4_10 C3_10 C2_10 104.9(4) . . ?
C4_10 C3_10 C6_10 128.0(4) . . ?
N2_10 C4_10 C3_10 109.4(4) . . ?
N2_10 C4_10 C5_10 119.9(4) . . ?
C3_10 C4_10 C5_10 130.6(4) . . ?
C7_10 C6_10 C3_10 120.9(5) . . ?
C11_10 C6_10 C3_10 120.7(4) . . ?
C11_10 C6_10 C7_10 118.5(4) . . ?
C8_10 C7_10 C6_10 119.9(5) . . ?
C7_10 C8_10 C9_10 121.2(5) . . ?
C8_10 C9_10 C10_10 119.2(5) . . ?
C8_10 C9_10 C12_10 123.3(6) . . ?
C10_10 C9_10 C12_10 117.4(7) . . ?
C11_10 C10_10 C9_10 121.0(6) . . ?
C10_10 C11_10 C6_10 120.1(5) . . ?
O1_10 C12_10 Zn6 73.3(3) . . ?
O1_10 C12_10 C9_10 114.7(8) . . ?
O2_10 C12_10 Zn6 50.3(3) . . ?
O2_10 C12_10 O1_10 123.4(6) . . ?
O2_10 C12_10 C9_10 121.7(7) . . ?
C9_10 C12_10 Zn6 167.6(4) . . ?
Zn2A O1_11 Zn2B 5.7(4) 1_664 1_664 ?
C12_11 O1_11 Zn2A 133.6(3) . 1_664 ?
C12_11 O1_11 Zn2B 128.7(4) . 1_664 ?
C12_11 O2_11 Zn3 124.4(3) . 1_664 ?
N2_11 N1_11 Cu42 119.8(3) . . ?
C2_11 N1_11 Cu42 130.9(3) . . ?
C2_11 N1_11 N2_11 108.8(3) . . ?
N1_11 N2_11 Cu43 118.5(3) . . ?
C4_11 N2_11 Cu43 131.3(3) . . ?
C4_11 N2_11 N1_11 107.8(3) . . ?
N1_11 C2_11 C1_11 121.2(4) . . ?
N1_11 C2_11 C3_11 109.4(4) . . ?
C3_11 C2_11 C1_11 129.5(4) . . ?
C2_11 C3_11 C6_11 127.2(4) . . ?
C4_11 C3_11 C2_11 104.2(4) . . ?
C4_11 C3_11 C6_11 128.3(4) . . ?
N2_11 C4_11 C3_11 109.8(4) . . ?
N2_11 C4_11 C5_11 120.2(4) . . ?
C3_11 C4_11 C5_11 130.0(4) . . ?
C7_11 C6_11 C3_11 120.2(4) . . ?
C11_11 C6_11 C3_11 121.9(4) . . ?
C11_11 C6_11 C7_11 117.9(4) . . ?
C8_11 C7_11 C6_11 121.3(4) . . ?
C7_11 C8_11 C9_11 120.2(4) . . ?
C8_11 C9_11 C10_11 119.1(4) . . ?
C8_11 C9_11 C12_11 119.8(4) . . ?
C10_11 C9_11 C12_11 121.1(4) . . ?
C11_11 C10_11 C9_11 120.1(4) . . ?
C10_11 C11_11 C6_11 121.4(4) . . ?
O1_11 C12_11 C9_11 117.7(4) . . ?
O2_11 C12_11 O1_11 126.0(4) . . ?
O2_11 C12_11 C9_11 116.3(4) . . ?
C12_12 O1_12 Zn3 115.3(3) . 1_654 ?
C12_12 O2_12 Zn2A 140.0(3) . 1_654 ?
C12_12 O2_12 Zn2B 133.3(7) . 1_654 ?
N2_12 N1_12 Cu41 118.4(3) . . ?
C2_12 N1_12 Cu41 133.6(4) . . ?
C2_12 N1_12 N2_12 107.6(4) . . ?
N1_12 N2_12 Cu43 119.5(3) . . ?
C4_12 N2_12 Cu43 132.5(3) . . ?
C4_12 N2_12 N1_12 108.0(4) . . ?
N1_12 C2_12 C1_12 121.5(5) . . ?
N1_12 C2_12 C3_12 109.6(4) . . ?
C3_12 C2_12 C1_12 128.9(4) . . ?
C2_12 C3_12 C6A_12 123.9(11) . . ?
C2_12 C3_12 C6B_12 127.8(13) . . ?
C4_12 C3_12 C2_12 105.1(4) . . ?
C4_12 C3_12 C6A_12 130.9(11) . . ?
C4_12 C3_12 C6B_12 127.1(13) . . ?
N2_12 C4_12 C3_12 109.8(4) . . ?
N2_12 C4_12 C5_12 120.5(4) . . ?
C3_12 C4_12 C5_12 129.7(4) . . ?
C11A_12 C6A_12 C3_12 124.5(18) . . ?
C11A_12 C6A_12 C7A_12 112.8(10) . . ?
C7A_12 C6A_12 C3_12 121.5(17) . . ?
C10A_12 C11A_12 C6A_12 121.7(13) . . ?
C9A_12 C10A_12 C11A_12 120.3(14) . . ?
C10A_12 C9A_12 C8A_12 122.3(8) . . ?
C10A_12 C9A_12 C12_12 118(3) . . ?
C8A_12 C9A_12 C12_12 120(2) . . ?
C7A_12 C8A_12 C9A_12 117.7(11) . . ?
C8A_12 C7A_12 C6A_12 123.4(9) . . ?
C7B_12 C6B_12 C3_12 115(3) . . ?
C11B_12 C6B_12 C3_12 118(3) . . ?
C11B_12 C6B_12 C7B_12 125.4(19) . . ?
C6B_12 C7B_12 C8B_12 115.6(18) . . ?
C9B_12 C8B_12 C7B_12 121(2) . . ?
C8B_12 C9B_12 C10B_12 114.3(14) . . ?
C8B_12 C9B_12 C12_12 121(5) . . ?
C10B_12 C9B_12 C12_12 124(5) . . ?
C11B_12 C10B_12 C9B_12 124(2) . . ?
C6B_12 C11B_12 C10B_12 118(2) . . ?
O1_12 C12_12 C9A_12 117.7(17) . . ?
O1_12 C12_12 C9B_12 117(3) . . ?
O2_12 C12_12 O1_12 123.1(4) . . ?
O2_12 C12_12 C9A_12 119.1(17) . . ?
O2_12 C12_12 C9B_12 120(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
Cu11 N1_1 N2_1 Cu12 4.1(4) . . . . ?
Cu11 N1_1 N2_1 C4_1 -167.1(3) . . . . ?
Cu11 N1_1 C2_1 C1_1 -15.3(6) . . . . ?
Cu11 N1_1 C2_1 C3_1 163.9(3) . . . . ?
Cu11 N2_3 C4_3 C3_3 -176.5(3) . . . . ?
Cu11 N2_3 C4_3 C5_3 2.5(6) . . . . ?
Cu12 N2_1 C4_1 C3_1 -170.5(3) . . . . ?
Cu12 N2_1 C4_1 C5_1 12.1(5) . . . . ?
Cu12 N1_2 N2_2 Cu13 -9.8(4) . . . . ?
Cu12 N1_2 N2_2 C4_2 175.3(3) . . . . ?
Cu12 N1_2 C2_2 C1_2 3.4(6) . . . . ?
Cu12 N1_2 C2_2 C3_2 -174.4(3) . . . . ?
Cu13 N2_2 C4_2 C3_2 -173.6(3) . . . . ?
Cu13 N2_2 C4_2 C5_2 6.6(7) . . . . ?
Cu13 N1_3 N2_3 Cu11 -7.2(4) . . . . ?
Cu13 N1_3 N2_3 C4_3 176.0(3) . . . . ?
Cu13 N1_3 C2_3 C1_3 3.2(6) . . . . ?
Cu13 N1_3 C2_3 C3_3 -174.9(3) . . . . ?
Cu21 N1_4 N2_4 Cu22 6.7(4) . . . . ?
Cu21 N1_4 N2_4 C4_4 -170.5(3) . . . . ?
Cu21 N1_4 C2_4 C1_4 -9.5(6) . . . . ?
Cu21 N1_4 C2_4 C3_4 169.1(3) . . . . ?
Cu21 N2_6 C4_6 C3_6 174.2(3) . . . . ?
Cu21 N2_6 C4_6 C5_6 -7.2(6) . . . . ?
Cu22 N2_4 C4_4 C3_4 -177.4(3) . . . . ?
Cu22 N2_4 C4_4 C5_4 3.3(6) . . . . ?
Cu22 N2_5 C4_5 C3_5 -171.2(4) . . . . ?
Cu22 N2_5 C4_5 C5_5 10.2(8) . . . . ?
Cu23 N1_5 N2_5 Cu22 -7.7(5) . . . . ?
Cu23 N1_5 N2_5 C4_5 179.4(3) . . . . ?
Cu23 N1_5 C2_5 C1_5 3.4(7) . . . . ?
Cu23 N1_5 C2_5 C3_5 -179.5(3) . . . . ?
Cu23 N1_6 N2_6 Cu21 -10.1(4) . . . . ?
Cu23 N1_6 N2_6 C4_6 165.4(3) . . . . ?
Cu23 N1_6 C2_6 C1_6 18.3(6) . . . . ?
Cu23 N1_6 C2_6 C3_6 -162.8(3) . . . . ?
Cu31 N2_7 C4_7 C3_7 175.3(3) . . . . ?
Cu31 N2_7 C4_7 C5_7 -7.4(6) . . . . ?
Cu31 N2_9 C4_9 C3_9 -179.2(3) . . . . ?
Cu31 N2_9 C4_9 C5_9 2.7(7) . . . . ?
Cu32 N1_7 N2_7 Cu31 -0.2(5) . . . . ?
Cu32 N1_7 N2_7 C4_7 174.7(3) . . . . ?
Cu32 N1_7 C2_7 C1_7 3.2(7) . . . . ?
Cu32 N1_7 C2_7 C3_7 -173.7(3) . . . . ?
Cu32 N2_8 C4_8 C3_8 177.2(3) . . . . ?
Cu32 N2_8 C4_8 C5_8 -0.8(6) . . . . ?
Cu33 N1_8 N2_8 Cu32 12.6(4) . . . . ?
Cu33 N1_8 N2_8 C4_8 -169.5(3) . . . . ?
Cu33 N1_8 C2_8 C1_8 -9.3(5) . . . . ?
Cu33 N1_8 C2_8 C3_8 168.6(3) . . . . ?
Cu33 N1_9 N2_9 Cu31 4.3(4) . . . . ?
Cu33 N1_9 N2_9 C4_9 -175.2(3) . . . . ?
Cu33 N1_9 C2_9 C1_9 -7.4(7) . . . . ?
Cu33 N1_9 C2_9 C3_9 173.6(3) . . . . ?
Cu41 N1_10 N2_10 Cu42 -5.8(4) . . . . ?
Cu41 N1_10 N2_10 C4_10 178.2(3) . . . . ?
Cu41 N1_10 C2_10 C1_10 0.5(7) . . . . ?
Cu41 N1_10 C2_10 C3_10 -178.5(3) . . . . ?
Cu41 N1_12 N2_12 Cu43 10.9(5) . . . . ?
Cu41 N1_12 N2_12 C4_12 -172.6(3) . . . . ?
Cu41 N1_12 C2_12 C1_12 -7.5(9) . . . . ?
Cu41 N1_12 C2_12 C3_12 171.3(4) . . . . ?
Cu42 N2_10 C4_10 C3_10 -174.2(3) . . . . ?
Cu42 N2_10 C4_10 C5_10 4.1(7) . . . . ?
Cu42 N1_11 N2_11 Cu43 9.4(4) . . . . ?
Cu42 N1_11 N2_11 C4_11 173.7(3) . . . . ?
Cu42 N1_11 C2_11 C1_11 7.6(6) . . . . ?
Cu42 N1_11 C2_11 C3_11 -172.1(3) . . . . ?
Cu43 N2_11 C4_11 C3_11 160.5(3) . . . . ?
Cu43 N2_11 C4_11 C5_11 -19.7(6) . . . . ?
Cu43 N2_12 C4_12 C3_12 175.1(3) . . . . ?
Cu43 N2_12 C4_12 C5_12 -6.1(7) . . . . ?
Zn1 O21_13 C21_13 N21_13 146.0(10) . . . . ?
Zn1 O2_1 C12_1 O1_1 24.7(7) . . . . ?
Zn1 O2_1 C12_1 C9_1 -156.2(3) . . . . ?
Zn1 O2_8 C12_8 O1_8 3.8(5) 1_664 . . . ?
Zn1 O2_8 C12_8 C9_8 -175.2(3) 1_664 . . . ?
Zn1 O1A_9 C12A_9 O2A_9 2.8(10) 1_654 . . . ?
Zn1 O1A_9 C12A_9 C6A_9 -175.9(8) 1_654 . . . ?
Zn1 O2A_9 C12A_9 O1A_9 -2.9(10) 1_654 . . . ?
Zn1 O2A_9 C12A_9 C6A_9 175.8(7) 1_654 . . . ?
Zn1 O2B_9 C12B_9 O1B_9 23(4) 1_654 . . . ?
Zn1 O2B_9 C12B_9 C6B_9 -169(3) 1_654 . . . ?
Zn3 O21_14 C21_14 N21_14 170.5(6) . . . . ?
Zn3 O1_4 C12_4 O2_4 16.5(7) . . . . ?
Zn3 O1_4 C12_4 C9_4 -164.4(3) . . . . ?
Zn3 O2_11 C12_11 O1_11 10.5(6) 1_664 . . . ?
Zn3 O2_11 C12_11 C9_11 -168.5(3) 1_664 . . . ?
Zn3 O1_12 C12_12 O2_12 -0.1(6) 1_654 . . . ?
Zn3 O1_12 C12_12 C9A_12 -177.1(14) 1_654 . . . ?
Zn3 O1_12 C12_12 C9B_12 -177(3) 1_654 . . . ?
Zn4 O21_15 C21_15 N21_15 -178.9(11) . . . . ?
Zn4 O21_16 C21_16 N21_16 -168(4) . . . . ?
Zn4 O1_2 C12_2 O2_2 0.8(8) . . . . ?
Zn4 O1_2 C12_2 C9_2 -179.1(5) . . . . ?
Zn4 O2_2 C12_2 O1_2 -0.7(7) . . . . ?
Zn4 O2_2 C12_2 C9_2 179.3(6) . . . . ?
Zn4 O1_3 C12_3 O2_3 -3.3(4) 1_545 . . . ?
Zn4 O1_3 C12_3 C9_3 176.4(3) 1_545 . . . ?
Zn4 O2_7 C12_7 O1_7 -37.2(8) . . . . ?
Zn4 O2_7 C12_7 C9_7 145.1(4) . . . . ?
Zn5 O2_3 C12_3 Zn4 -104.2(3) 1_545 . . 1_545 ?
Zn5 O2_3 C12_3 O1_3 -101.5(4) 1_545 . . . ?
Zn5 O2_3 C12_3 C9_3 78.8(5) 1_545 . . . ?
Zn5 O2A_5 C12A_5 O1A_5 18(2) . . . . ?
Zn5 O2A_5 C12A_5 C9A_5 -166.4(9) . . . . ?
Zn5 O2B_5 C12B_5 O1B_5 -61(3) . . . . ?
Zn5 O2B_5 C12B_5 C9B_5 120(2) . . . . ?
Zn5 O1_6 C12_6 O2_6 -24.9(7) 1_545 . . . ?
Zn5 O1_6 C12_6 C9_6 156.2(3) 1_545 . . . ?
Zn5 O1_7 C12_7 O2_7 -27.1(7) . . . . ?
Zn5 O1_7 C12_7 C9_7 150.6(3) . . . . ?
Zn5 O1_10 C12_10 Zn6 -85.1(5) . . . . ?
Zn5 O1_10 C12_10 O2_10 -80.1(8) . . . . ?
Zn5 O1_10 C12_10 C9_10 105.1(7) . . . . ?
Zn6 O1_17 C1_17 N1_17 -174.3(11) . . . . ?
Zn6 O21_18 C21_18 N21_18 146.2(12) . . . . ?
Zn6 O1A_5 C12A_5 O2A_5 21(2) . . . . ?
Zn6 O1A_5 C12A_5 C9A_5 -154.3(9) . . . . ?
Zn6 O1B_5 C12B_5 O2B_5 0(3) . . . . ?
Zn6 O1B_5 C12B_5 C9B_5 178.6(18) . . . . ?
Zn6 O2_6 C12_6 O1_6 -7.3(7) 1_545 . . . ?
Zn6 O2_6 C12_6 C9_6 171.6(3) 1_545 . . . ?
Zn6 O2_10 C12_10 O1_10 -6.2(8) . . . . ?
Zn6 O2_10 C12_10 C9_10 168.3(5) . . . . ?
Zn2A O1_1 C12_1 O2_1 39.2(7) . . . . ?
Zn2A O1_1 C12_1 C9_1 -139.9(4) . . . . ?
Zn2A O2_4 C12_4 O1_4 50.7(6) . . . . ?
Zn2A O2_4 C12_4 C9_4 -128.4(4) . . . . ?
Zn2A O1_8 C12_8 O2_8 95.0(5) 1_664 . . . ?
Zn2A O1_8 C12_8 C9_8 -86.0(4) 1_664 . . . ?
Zn2A O1_11 C12_11 O2_11 38.6(7) 1_664 . . . ?
Zn2A O1_11 C12_11 C9_11 -142.4(4) 1_664 . . . ?
Zn2A O2_12 C12_12 O1_12 58.1(8) 1_654 . . . ?
Zn2A O2_12 C12_12 C9A_12 -124.9(15) 1_654 . . . ?
Zn2B O1_1 C12_1 O2_1 43.7(7) . . . . ?
Zn2B O1_1 C12_1 C9_1 -135.4(5) . . . . ?
Zn2B O2_4 C12_4 O1_4 45.8(9) . . . . ?
Zn2B O2_4 C12_4 C9_4 -133.4(6) . . . . ?
Zn2B O1_8 C12_8 O2_8 88.4(9) 1_664 . . . ?
Zn2B O1_8 C12_8 C9_8 -92.6(9) 1_664 . . . ?
Zn2B O1_11 C12_11 O2_11 34.7(7) 1_664 . . . ?
Zn2B O1_11 C12_11 C9_11 -146.4(4) 1_664 . . . ?
Zn2B O2_12 C12_12 O1_12 66.3(11) 1_654 . . . ?
Zn2B O2_12 C12_12 C9B_12 -117(3) 1_654 . . . ?
C22_13 N21_13 C21_13 O21_13 -9(2) . . . . ?
C23_13 N21_13 C21_13 O21_13 172.4(13) . . . . ?
C22_14 N21_14 C21_14 O21_14 -5.1(14) . . . . ?
C23_14 N21_14 C21_14 O21_14 175.2(9) . . . . ?
C22_15 N21_15 C21_15 O21_15 0(2) . . . . ?
C23_15 N21_15 C21_15 O21_15 -167.2(18) . . . . ?
C22_16 N21_16 C21_16 O21_16 0(3) . . . . ?
C23_16 N21_16 C21_16 O21_16 -180(3) . . . . ?
O1_17 Zn6 O1B_5 C12B_5 137.0(18) . . . . ?
C2_17 N1_17 C1_17 O1_17 1(2) . . . . ?
C3_17 N1_17 C1_17 O1_17 170.3(14) . . . . ?
O21_18 Zn6 O1B_5 C12B_5 -143.5(17) . . . . ?
O21_18 C21_18 N21_18 C22_18 -31(2) . . . . ?
O21_18 C21_18 N21_18 C23_18 173.7(15) . . . . ?
O1_1 Zn2B O2_4 C12_4 79.5(6) . . . . ?
N1_1 N2_1 C4_1 C3_1 0.2(4) . . . . ?
N1_1 N2_1 C4_1 C5_1 -177.3(3) . . . . ?
N1_1 C2_1 C3_1 C4_1 1.0(4) . . . . ?
N1_1 C2_1 C3_1 C6_1 -176.7(4) . . . . ?
N2_1 N1_1 C2_1 C1_1 179.9(3) . . . . ?
N2_1 N1_1 C2_1 C3_1 -0.9(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -180.0(4) . . . . ?
C1_1 C2_1 C3_1 C6_1 2.3(7) . . . . ?
C2_1 N1_1 N2_1 Cu12 171.7(3) . . . . ?
C2_1 N1_1 N2_1 C4_1 0.5(4) . . . . ?
C2_1 C3_1 C4_1 N2_1 -0.7(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 176.4(4) . . . . ?
C2_1 C3_1 C6_1 C7_1 -41.7(6) . . . . ?
C2_1 C3_1 C6_1 C11_1 139.1(4) . . . . ?
C3_1 C6_1 C7_1 C8_1 -177.3(4) . . . . ?
C3_1 C6_1 C11_1 C10_1 176.3(4) . . . . ?
C4_1 C3_1 C6_1 C7_1 141.0(4) . . . . ?
C4_1 C3_1 C6_1 C11_1 -38.2(6) . . . . ?
C6_1 C3_1 C4_1 N2_1 177.1(4) . . . . ?
C6_1 C3_1 C4_1 C5_1 -5.8(7) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.8(6) . . . . ?
C7_1 C6_1 C11_1 C10_1 -2.9(6) . . . . ?
C7_1 C8_1 C9_1 C10_1 -2.4(6) . . . . ?
C7_1 C8_1 C9_1 C12_1 176.0(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.3(6) . . . . ?
C8_1 C9_1 C12_1 O1_1 5.2(6) . . . . ?
C8_1 C9_1 C12_1 O2_1 -173.9(4) . . . . ?
C9_1 C10_1 C11_1 C6_1 1.4(7) . . . . ?
C10_1 C9_1 C12_1 O1_1 -176.5(4) . . . . ?
C10_1 C9_1 C12_1 O2_1 4.4(6) . . . . ?
C11_1 C6_1 C7_1 C8_1 1.9(6) . . . . ?
C12_1 C9_1 C10_1 C11_1 -177.1(4) . . . . ?
N1_2 N2_2 C4_2 C3_2 0.3(5) . . . . ?
N1_2 N2_2 C4_2 C5_2 -179.5(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 -0.3(5) . . . . ?
N1_2 C2_2 C3_2 C6_2 -178.5(4) . . . . ?
N2_2 N1_2 C2_2 C1_2 178.2(4) . . . . ?
N2_2 N1_2 C2_2 C3_2 0.5(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -177.7(4) . . . . ?
C1_2 C2_2 C3_2 C6_2 4.1(8) . . . . ?
C2_2 N1_2 N2_2 Cu13 174.5(3) . . . . ?
C2_2 N1_2 N2_2 C4_2 -0.5(5) . . . . ?
C2_2 C3_2 C4_2 N2_2 0.0(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 179.7(5) . . . . ?
C2_2 C3_2 C6_2 C7_2 25.5(7) . . . . ?
C2_2 C3_2 C6_2 C11_2 -155.9(5) . . . . ?
C3_2 C6_2 C7_2 C8_2 -179.3(4) . . . . ?
C3_2 C6_2 C11_2 C10_2 179.5(5) . . . . ?
C4_2 C3_2 C6_2 C7_2 -152.3(5) . . . . ?
C4_2 C3_2 C6_2 C11_2 26.3(7) . . . . ?
C6_2 C3_2 C4_2 N2_2 178.2(4) . . . . ?
C6_2 C3_2 C4_2 C5_2 -2.1(8) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.7(8) . . . . ?
C7_2 C6_2 C11_2 C10_2 -1.8(8) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.9(8) . . . . ?
C7_2 C8_2 C9_2 C12_2 177.3(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 1.1(10) . . . . ?
C8_2 C9_2 C12_2 O1_2 8.1(10) . . . . ?
C8_2 C9_2 C12_2 O2_2 -171.9(7) . . . . ?
C9_2 C10_2 C11_2 C6_2 0.2(10) . . . . ?
C10_2 C9_2 C12_2 O1_2 -173.8(7) . . . . ?
C10_2 C9_2 C12_2 O2_2 6.2(11) . . . . ?
C11_2 C6_2 C7_2 C8_2 2.0(7) . . . . ?
C12_2 C9_2 C10_2 C11_2 -177.0(6) . . . . ?
N1_3 N2_3 C4_3 C3_3 -0.3(4) . . . . ?
N1_3 N2_3 C4_3 C5_3 178.7(4) . . . . ?
N1_3 C2_3 C3_3 C4_3 -1.3(5) . . . . ?
N1_3 C2_3 C3_3 C6_3 175.5(4) . . . . ?
N2_3 N1_3 C2_3 C1_3 179.3(4) . . . . ?
N2_3 N1_3 C2_3 C3_3 1.2(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.2(4) . . . . ?
C1_3 C2_3 C3_3 C6_3 -2.3(7) . . . . ?
C2_3 N1_3 N2_3 Cu11 176.3(3) . . . . ?
C2_3 N1_3 N2_3 C4_3 -0.6(4) . . . . ?
C2_3 C3_3 C4_3 N2_3 1.0(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -177.9(4) . . . . ?
C2_3 C3_3 C6_3 C7_3 42.9(6) . . . . ?
C2_3 C3_3 C6_3 C11_3 -132.0(4) . . . . ?
C3_3 C6_3 C7_3 C8_3 -174.0(4) . . . . ?
C3_3 C6_3 C11_3 C10_3 172.4(4) . . . . ?
C4_3 C3_3 C6_3 C7_3 -140.9(4) . . . . ?
C4_3 C3_3 C6_3 C11_3 44.1(6) . . . . ?
C6_3 C3_3 C4_3 N2_3 -175.8(4) . . . . ?
C6_3 C3_3 C4_3 C5_3 5.3(7) . . . . ?
C6_3 C7_3 C8_3 C9_3 1.6(7) . . . . ?
C7_3 C6_3 C11_3 C10_3 -2.7(6) . . . . ?
C7_3 C8_3 C9_3 C10_3 -2.7(6) . . . . ?
C7_3 C8_3 C9_3 C12_3 175.6(4) . . . . ?
C8_3 C9_3 C10_3 C11_3 1.1(6) . . . . ?
C8_3 C9_3 C12_3 Zn4 26.1(16) . . . 1_545 ?
C8_3 C9_3 C12_3 O1_3 12.7(6) . . . . ?
C8_3 C9_3 C12_3 O2_3 -167.7(4) . . . . ?
C9_3 C10_3 C11_3 C6_3 1.7(6) . . . . ?
C10_3 C9_3 C12_3 Zn4 -155.6(12) . . . 1_545 ?
C10_3 C9_3 C12_3 O1_3 -169.0(4) . . . . ?
C10_3 C9_3 C12_3 O2_3 10.6(6) . . . . ?
C11_3 C6_3 C7_3 C8_3 1.1(6) . . . . ?
C12_3 C9_3 C10_3 C11_3 -177.3(4) . . . . ?
N1_4 N2_4 C4_4 C3_4 -0.6(5) . . . . ?
N1_4 N2_4 C4_4 C5_4 -179.9(4) . . . . ?
N1_4 C2_4 C3_4 C4_4 0.4(5) . . . . ?
N1_4 C2_4 C3_4 C6_4 -179.4(4) . . . . ?
N2_4 N1_4 C2_4 C1_4 -179.4(4) . . . . ?
N2_4 N1_4 C2_4 C3_4 -0.7(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 178.8(4) . . . . ?
C1_4 C2_4 C3_4 C6_4 -0.9(7) . . . . ?
C2_4 N1_4 N2_4 Cu22 178.0(3) . . . . ?
C2_4 N1_4 N2_4 C4_4 0.8(5) . . . . ?
C2_4 C3_4 C4_4 N2_4 0.1(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 179.4(5) . . . . ?
C2_4 C3_4 C6_4 C7_4 -36.0(6) . . . . ?
C2_4 C3_4 C6_4 C11_4 143.3(4) . . . . ?
C3_4 C6_4 C7_4 C8_4 178.6(4) . . . . ?
C3_4 C6_4 C11_4 C10_4 -177.3(4) . . . . ?
C4_4 C3_4 C6_4 C7_4 144.3(5) . . . . ?
C4_4 C3_4 C6_4 C11_4 -36.5(6) . . . . ?
C6_4 C3_4 C4_4 N2_4 179.9(4) . . . . ?
C6_4 C3_4 C4_4 C5_4 -0.8(8) . . . . ?
C6_4 C7_4 C8_4 C9_4 -0.6(6) . . . . ?
C7_4 C6_4 C11_4 C10_4 2.0(6) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.6(6) . . . . ?
C7_4 C8_4 C9_4 C12_4 -175.6(4) . . . . ?
C8_4 C9_4 C10_4 C11_4 0.6(6) . . . . ?
C8_4 C9_4 C12_4 O1_4 -14.8(6) . . . . ?
C8_4 C9_4 C12_4 O2_4 164.3(4) . . . . ?
C9_4 C10_4 C11_4 C6_4 -1.9(6) . . . . ?
C10_4 C9_4 C12_4 O1_4 169.1(4) . . . . ?
C10_4 C9_4 C12_4 O2_4 -11.7(7) . . . . ?
C11_4 C6_4 C7_4 C8_4 -0.7(6) . . . . ?
C12_4 C9_4 C10_4 C11_4 176.8(4) . . . . ?
N1_5 N2_5 C4_5 C3_5 0.4(6) . . . . ?
N1_5 N2_5 C4_5 C5_5 -178.2(5) . . . . ?
N1_5 C2_5 C3_5 C4_5 0.0(6) . . . . ?
N1_5 C2_5 C3_5 C6A_5 -178.9(10) . . . . ?
N1_5 C2_5 C3_5 C6B_5 -179(2) . . . . ?
N2_5 N1_5 C2_5 C1_5 -176.8(4) . . . . ?
N2_5 N1_5 C2_5 C3_5 0.3(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 176.7(5) . . . . ?
C1_5 C2_5 C3_5 C6A_5 -2.2(13) . . . . ?
C1_5 C2_5 C3_5 C6B_5 -2(2) . . . . ?
C2_5 N1_5 N2_5 Cu22 172.4(3) . . . . ?
C2_5 N1_5 N2_5 C4_5 -0.4(5) . . . . ?
C2_5 C3_5 C4_5 N2_5 -0.2(6) . . . . ?
C2_5 C3_5 C4_5 C5_5 178.2(6) . . . . ?
C2_5 C3_5 C6A_5 C7A_5 127.2(8) . . . . ?
C2_5 C3_5 C6A_5 C11A_5 -56.7(15) . . . . ?
C2_5 C3_5 C6B_5 C7B_5 86(3) . . . . ?
C2_5 C3_5 C6B_5 C11B_5 -95(3) . . . . ?
C3_5 C6A_5 C7A_5 C8A_5 178.5(8) . . . . ?
C3_5 C6A_5 C11A_5 C10A_5 -176.9(8) . . . . ?
C3_5 C6B_5 C7B_5 C8B_5 179(2) . . . . ?
C3_5 C6B_5 C11B_5 C10B_5 -176(2) . . . . ?
C4_5 C3_5 C6A_5 C7A_5 -51.5(16) . . . . ?
C4_5 C3_5 C6A_5 C11A_5 124.6(9) . . . . ?
C4_5 C3_5 C6B_5 C7B_5 -92(3) . . . . ?
C4_5 C3_5 C6B_5 C11B_5 87(4) . . . . ?
C6A_5 C3_5 C4_5 N2_5 178.7(10) . . . . ?
C6A_5 C3_5 C4_5 C5_5 -2.9(13) . . . . ?
C6A_5 C7A_5 C8A_5 C9A_5 -2.2(15) . . . . ?
C6B_5 C3_5 C4_5 N2_5 179(2) . . . . ?
C6B_5 C3_5 C4_5 C5_5 -3(2) . . . . ?
C6B_5 C7B_5 C8B_5 C9B_5 -1(2) . . . . ?
C7A_5 C6A_5 C11A_5 C10A_5 -1.2(18) . . . . ?
C7A_5 C8A_5 C9A_5 C10A_5 0.4(16) . . . . ?
C7A_5 C8A_5 C9A_5 C12A_5 -175.4(11) . . . . ?
C7B_5 C6B_5 C11B_5 C10B_5 3(4) . . . . ?
C7B_5 C8B_5 C9B_5 C10B_5 -1(2) . . . . ?
C7B_5 C8B_5 C9B_5 C12B_5 -174(2) . . . . ?
C8A_5 C9A_5 C10A_5 C11A_5 1.2(16) . . . . ?
C8A_5 C9A_5 C12A_5 O1A_5 -11.1(19) . . . . ?
C8A_5 C9A_5 C12A_5 O2A_5 173.0(13) . . . . ?
C8B_5 C9B_5 C10B_5 C11B_5 5(3) . . . . ?
C8B_5 C9B_5 C12B_5 O1B_5 -10(3) . . . . ?
C8B_5 C9B_5 C12B_5 O2B_5 169(2) . . . . ?
C9A_5 C10A_5 C11A_5 C6A_5 -0.9(15) . . . . ?
C9B_5 C10B_5 C11B_5 C6B_5 -6(4) . . . . ?
C10A_5 C9A_5 C12A_5 O1A_5 173.0(12) . . . . ?
C10A_5 C9A_5 C12A_5 O2A_5 -3(2) . . . . ?
C10B_5 C9B_5 C12B_5 O1B_5 177(2) . . . . ?
C10B_5 C9B_5 C12B_5 O2B_5 -4(4) . . . . ?
C11A_5 C6A_5 C7A_5 C8A_5 2.7(17) . . . . ?
C11B_5 C6B_5 C7B_5 C8B_5 0(3) . . . . ?
C12A_5 C9A_5 C10A_5 C11A_5 177.3(10) . . . . ?
C12B_5 C9B_5 C10B_5 C11B_5 177(2) . . . . ?
O2_6 Zn6 O1B_5 C12B_5 -46.0(18) 1_565 . . . ?
N1_6 N2_6 C4_6 C3_6 -0.4(5) . . . . ?
N1_6 N2_6 C4_6 C5_6 178.2(4) . . . . ?
N1_6 C2_6 C3_6 C4_6 -1.2(5) . . . . ?
N1_6 C2_6 C3_6 C6_6 176.2(4) . . . . ?
N2_6 N1_6 C2_6 C1_6 -178.0(4) . . . . ?
N2_6 N1_6 C2_6 C3_6 1.0(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 177.6(4) . . . . ?
C1_6 C2_6 C3_6 C6_6 -5.0(7) . . . . ?
C2_6 N1_6 N2_6 Cu21 -175.9(3) . . . . ?
C2_6 N1_6 N2_6 C4_6 -0.3(5) . . . . ?
C2_6 C3_6 C4_6 N2_6 1.0(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 -177.5(4) . . . . ?
C2_6 C3_6 C6_6 C7_6 40.2(6) . . . . ?
C2_6 C3_6 C6_6 C11_6 -138.0(5) . . . . ?
C3_6 C6_6 C7_6 C8_6 179.3(4) . . . . ?
C3_6 C6_6 C11_6 C10_6 178.9(4) . . . . ?
C4_6 C3_6 C6_6 C7_6 -142.9(4) . . . . ?
C4_6 C3_6 C6_6 C11_6 38.8(6) . . . . ?
C6_6 C3_6 C4_6 N2_6 -176.4(4) . . . . ?
C6_6 C3_6 C4_6 C5_6 5.1(7) . . . . ?
C6_6 C7_6 C8_6 C9_6 2.1(6) . . . . ?
C7_6 C6_6 C11_6 C10_6 0.6(7) . . . . ?
C7_6 C8_6 C9_6 C10_6 0.1(6) . . . . ?
C7_6 C8_6 C9_6 C12_6 -179.0(4) . . . . ?
C8_6 C9_6 C10_6 C11_6 -1.9(7) . . . . ?
C8_6 C9_6 C12_6 O1_6 15.7(6) . . . . ?
C8_6 C9_6 C12_6 O2_6 -163.3(4) . . . . ?
C9_6 C10_6 C11_6 C6_6 1.6(7) . . . . ?
C10_6 C9_6 C12_6 O1_6 -163.4(4) . . . . ?
C10_6 C9_6 C12_6 O2_6 17.6(6) . . . . ?
C11_6 C6_6 C7_6 C8_6 -2.4(6) . . . . ?
C12_6 C9_6 C10_6 C11_6 177.2(4) . . . . ?
N1_7 N2_7 C4_7 C3_7 0.7(5) . . . . ?
N1_7 N2_7 C4_7 C5_7 178.1(4) . . . . ?
N1_7 C2_7 C3_7 C4_7 -0.9(5) . . . . ?
N1_7 C2_7 C3_7 C6_7 177.8(4) . . . . ?
N2_7 N1_7 C2_7 C1_7 178.3(4) . . . . ?
N2_7 N1_7 C2_7 C3_7 1.4(5) . . . . ?
C1_7 C2_7 C3_7 C4_7 -177.4(5) . . . . ?
C1_7 C2_7 C3_7 C6_7 1.3(8) . . . . ?
C2_7 N1_7 N2_7 Cu31 -176.2(3) . . . . ?
C2_7 N1_7 N2_7 C4_7 -1.3(5) . . . . ?
C2_7 C3_7 C4_7 N2_7 0.1(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 -176.9(5) . . . . ?
C2_7 C3_7 C6_7 C7_7 40.3(7) . . . . ?
C2_7 C3_7 C6_7 C11_7 -141.5(5) . . . . ?
C3_7 C6_7 C7_7 C8_7 174.0(4) . . . . ?
C3_7 C6_7 C11_7 C10_7 -173.9(4) . . . . ?
C4_7 C3_7 C6_7 C7_7 -141.2(5) . . . . ?
C4_7 C3_7 C6_7 C11_7 37.0(7) . . . . ?
C6_7 C3_7 C4_7 N2_7 -178.7(4) . . . . ?
C6_7 C3_7 C4_7 C5_7 4.3(8) . . . . ?
C6_7 C7_7 C8_7 C9_7 1.0(7) . . . . ?
C7_7 C6_7 C11_7 C10_7 4.3(7) . . . . ?
C7_7 C8_7 C9_7 C10_7 2.3(7) . . . . ?
C7_7 C8_7 C9_7 C12_7 -174.5(4) . . . . ?
C8_7 C9_7 C10_7 C11_7 -2.2(7) . . . . ?
C8_7 C9_7 C12_7 O1_7 0.3(6) . . . . ?
C8_7 C9_7 C12_7 O2_7 178.2(4) . . . . ?
C9_7 C10_7 C11_7 C6_7 -1.1(7) . . . . ?
C10_7 C9_7 C12_7 O1_7 -176.5(4) . . . . ?
C10_7 C9_7 C12_7 O2_7 1.5(7) . . . . ?
C11_7 C6_7 C7_7 C8_7 -4.3(6) . . . . ?
C12_7 C9_7 C10_7 C11_7 174.6(4) . . . . ?
O1_8 Zn2B O2_4 C12_4 154(2) 1_446 . . . ?
N1_8 N2_8 C4_8 C3_8 -0.2(4) . . . . ?
N1_8 N2_8 C4_8 C5_8 -178.3(3) . . . . ?
N1_8 C2_8 C3_8 C4_8 -0.2(4) . . . . ?
N1_8 C2_8 C3_8 C6_8 -179.6(3) . . . . ?
N2_8 N1_8 C2_8 C1_8 -177.8(3) . . . . ?
N2_8 N1_8 C2_8 C3_8 0.0(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 177.4(4) . . . . ?
C1_8 C2_8 C3_8 C6_8 -2.0(7) . . . . ?
C2_8 N1_8 N2_8 Cu32 -177.8(2) . . . . ?
C2_8 N1_8 N2_8 C4_8 0.1(4) . . . . ?
C2_8 C3_8 C4_8 N2_8 0.2(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 178.1(4) . . . . ?
C2_8 C3_8 C6_8 C7_8 135.5(4) . . . . ?
C2_8 C3_8 C6_8 C11_8 -40.4(6) . . . . ?
C3_8 C6_8 C7_8 C8_8 -174.0(4) . . . . ?
C3_8 C6_8 C11_8 C10_8 175.1(4) . . . . ?
C4_8 C3_8 C6_8 C7_8 -43.7(6) . . . . ?
C4_8 C3_8 C6_8 C11_8 140.4(4) . . . . ?
C6_8 C3_8 C4_8 N2_8 179.6(4) . . . . ?
C6_8 C3_8 C4_8 C5_8 -2.5(7) . . . . ?
C6_8 C7_8 C8_8 C9_8 -1.2(6) . . . . ?
C7_8 C6_8 C11_8 C10_8 -0.9(6) . . . . ?
C7_8 C8_8 C9_8 C10_8 -0.6(6) . . . . ?
C7_8 C8_8 C9_8 C12_8 177.6(4) . . . . ?
C8_8 C9_8 C10_8 C11_8 1.7(6) . . . . ?
C8_8 C9_8 C12_8 O1_8 -11.0(6) . . . . ?
C8_8 C9_8 C12_8 O2_8 168.0(4) . . . . ?
C9_8 C10_8 C11_8 C6_8 -0.9(7) . . . . ?
C10_8 C9_8 C12_8 O1_8 167.3(4) . . . . ?
C10_8 C9_8 C12_8 O2_8 -13.7(6) . . . . ?
C11_8 C6_8 C7_8 C8_8 2.0(6) . . . . ?
C12_8 C9_8 C10_8 C11_8 -176.6(4) . . . . ?
N1_9 N2_9 C4_9 C3_9 0.2(5) . . . . ?
N1_9 N2_9 C4_9 C5_9 -178.0(4) . . . . ?
N1_9 C2_9 C3_9 C4_9 1.6(5) . . . . ?
N1_9 C2_9 C3_9 C9A_9 -177.2(7) . . . . ?
N1_9 C2_9 C3_9 C9B_9 -175(4) . . . . ?
N2_9 N1_9 C2_9 C1_9 177.5(4) . . . . ?
N2_9 N1_9 C2_9 C3_9 -1.5(5) . . . . ?
C1_9 C2_9 C3_9 C4_9 -177.3(5) . . . . ?
C1_9 C2_9 C3_9 C9A_9 3.9(10) . . . . ?
C1_9 C2_9 C3_9 C9B_9 6(4) . . . . ?
C2_9 N1_9 N2_9 Cu31 -179.7(3) . . . . ?
C2_9 N1_9 N2_9 C4_9 0.8(5) . . . . ?
C2_9 C3_9 C4_9 N2_9 -1.1(5) . . . . ?
C2_9 C3_9 C4_9 C5_9 176.9(5) . . . . ?
C2_9 C3_9 C9A_9 C8A_9 140.4(6) . . . . ?
C2_9 C3_9 C9A_9 C10A_9 -39.0(12) . . . . ?
C2_9 C3_9 C9B_9 C8B_9 -144(4) . . . . ?
C2_9 C3_9 C9B_9 C10B_9 48(9) . . . . ?
C3_9 C9A_9 C10A_9 C11A_9 -178.6(7) . . . . ?
C3_9 C9B_9 C10B_9 C11B_9 170(6) . . . . ?
C4_9 C3_9 C9A_9 C8A_9 -38.2(11) . . . . ?
C4_9 C3_9 C9A_9 C10A_9 142.4(7) . . . . ?
C4_9 C3_9 C9B_9 C8B_9 41(9) . . . . ?
C4_9 C3_9 C9B_9 C10B_9 -126(6) . . . . ?
C6A_9 C7A_9 C8A_9 C9A_9 2.8(13) . . . . ?
C7A_9 C6A_9 C11A_9 C10A_9 2.7(14) . . . . ?
C7A_9 C6A_9 C12A_9 O1A_9 -9.7(13) . . . . ?
C7A_9 C6A_9 C12A_9 O2A_9 171.6(9) . . . . ?
C7A_9 C8A_9 C9A_9 C3_9 178.3(7) . . . . ?
C7A_9 C8A_9 C9A_9 C10A_9 -2.3(13) . . . . ?
C8A_9 C9A_9 C10A_9 C11A_9 2.0(12) . . . . ?
C9A_9 C3_9 C4_9 N2_9 177.8(7) . . . . ?
C9A_9 C3_9 C4_9 C5_9 -4.2(10) . . . . ?
C9A_9 C10A_9 C11A_9 C6A_9 -2.3(13) . . . . ?
C11A_9 C6A_9 C7A_9 C8A_9 -2.9(13) . . . . ?
C11A_9 C6A_9 C12A_9 O1A_9 175.0(10) . . . . ?
C11A_9 C6A_9 C12A_9 O2A_9 -3.7(14) . . . . ?
C12A_9 C6A_9 C7A_9 C8A_9 -178.5(8) . . . . ?
C12A_9 C6A_9 C11A_9 C10A_9 178.0(8) . . . . ?
C6B_9 C7B_9 C8B_9 C9B_9 -16(6) . . . . ?
C7B_9 C6B_9 C11B_9 C10B_9 -20(6) . . . . ?
C7B_9 C6B_9 C12B_9 O1B_9 132(4) . . . . ?
C7B_9 C6B_9 C12B_9 O2B_9 -35(6) . . . . ?
C7B_9 C8B_9 C9B_9 C3_9 -167(4) . . . . ?
C7B_9 C8B_9 C9B_9 C10B_9 2(8) . . . . ?
C8B_9 C9B_9 C10B_9 C11B_9 2(9) . . . . ?
C9B_9 C3_9 C4_9 N2_9 174(5) . . . . ?
C9B_9 C3_9 C4_9 C5_9 -8(5) . . . . ?
C9B_9 C10B_9 C11B_9 C6B_9 6(7) . . . . ?
C11B_9 C6B_9 C7B_9 C8B_9 25(6) . . . . ?
C11B_9 C6B_9 C12B_9 O1B_9 -65(6) . . . . ?
C11B_9 C6B_9 C12B_9 O2B_9 129(4) . . . . ?
C12B_9 C6B_9 C7B_9 C8B_9 -170(3) . . . . ?
C12B_9 C6B_9 C11B_9 C10B_9 178(4) . . . . ?
O2_10 Zn6 O1B_5 C12B_5 97.5(17) . . . . ?
N1_10 N2_10 C4_10 C3_10 1.1(5) . . . . ?
N1_10 N2_10 C4_10 C5_10 179.4(4) . . . . ?
N1_10 C2_10 C3_10 C4_10 -0.1(5) . . . . ?
N1_10 C2_10 C3_10 C6_10 177.9(4) . . . . ?
N2_10 N1_10 C2_10 C1_10 179.7(4) . . . . ?
N2_10 N1_10 C2_10 C3_10 0.8(5) . . . . ?
C1_10 C2_10 C3_10 C4_10 -178.9(5) . . . . ?
C1_10 C2_10 C3_10 C6_10 -0.9(8) . . . . ?
C2_10 N1_10 N2_10 Cu42 174.9(3) . . . . ?
C2_10 N1_10 N2_10 C4_10 -1.1(5) . . . . ?
C2_10 C3_10 C4_10 N2_10 -0.6(5) . . . . ?
C2_10 C3_10 C4_10 C5_10 -178.7(5) . . . . ?
C2_10 C3_10 C6_10 C7_10 37.3(7) . . . . ?
C2_10 C3_10 C6_10 C11_10 -141.6(5) . . . . ?
C3_10 C6_10 C7_10 C8_10 -179.8(4) . . . . ?
C3_10 C6_10 C11_10 C10_10 178.0(5) . . . . ?
C4_10 C3_10 C6_10 C7_10 -145.2(5) . . . . ?
C4_10 C3_10 C6_10 C11_10 36.0(7) . . . . ?
C6_10 C3_10 C4_10 N2_10 -178.6(4) . . . . ?
C6_10 C3_10 C4_10 C5_10 3.3(8) . . . . ?
C6_10 C7_10 C8_10 C9_10 2.7(7) . . . . ?
C7_10 C6_10 C11_10 C10_10 -0.9(7) . . . . ?
C7_10 C8_10 C9_10 C10_10 -2.6(8) . . . . ?
C7_10 C8_10 C9_10 C12_10 175.8(5) . . . . ?
C8_10 C9_10 C10_10 C11_10 0.7(8) . . . . ?
C8_10 C9_10 C12_10 Zn6 -111(3) . . . . ?
C8_10 C9_10 C12_10 O1_10 16.8(8) . . . . ?
C8_10 C9_10 C12_10 O2_10 -158.1(6) . . . . ?
C9_10 C10_10 C11_10 C6_10 1.0(8) . . . . ?
C10_10 C9_10 C12_10 Zn6 67(3) . . . . ?
C10_10 C9_10 C12_10 O1_10 -164.8(5) . . . . ?
C10_10 C9_10 C12_10 O2_10 20.3(9) . . . . ?
C11_10 C6_10 C7_10 C8_10 -1.0(7) . . . . ?
C12_10 Zn6 O1B_5 C12B_5 77.2(17) . . . . ?
C12_10 C9_10 C10_10 C11_10 -177.8(5) . . . . ?
O1_11 Zn2B O2_4 C12_4 -1.2(10) 1_446 . . . ?
N1_11 N2_11 C4_11 C3_11 -1.0(5) . . . . ?
N1_11 N2_11 C4_11 C5_11 178.9(4) . . . . ?
N1_11 C2_11 C3_11 C4_11 -0.4(5) . . . . ?
N1_11 C2_11 C3_11 C6_11 174.2(4) . . . . ?
N2_11 N1_11 C2_11 C1_11 179.6(4) . . . . ?
N2_11 N1_11 C2_11 C3_11 -0.1(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 179.9(4) . . . . ?
C1_11 C2_11 C3_11 C6_11 -5.5(7) . . . . ?
C2_11 N1_11 N2_11 Cu43 -163.6(3) . . . . ?
C2_11 N1_11 N2_11 C4_11 0.7(4) . . . . ?
C2_11 C3_11 C4_11 N2_11 0.9(5) . . . . ?
C2_11 C3_11 C4_11 C5_11 -178.9(4) . . . . ?
C2_11 C3_11 C6_11 C7_11 -36.2(6) . . . . ?
C2_11 C3_11 C6_11 C11_11 145.2(4) . . . . ?
C3_11 C6_11 C7_11 C8_11 -179.0(4) . . . . ?
C3_11 C6_11 C11_11 C10_11 -180.0(4) . . . . ?
C4_11 C3_11 C6_11 C7_11 137.1(4) . . . . ?
C4_11 C3_11 C6_11 C11_11 -41.4(6) . . . . ?
C6_11 C3_11 C4_11 N2_11 -173.7(4) . . . . ?
C6_11 C3_11 C4_11 C5_11 6.6(7) . . . . ?
C6_11 C7_11 C8_11 C9_11 -1.0(6) . . . . ?
C7_11 C6_11 C11_11 C10_11 1.4(6) . . . . ?
C7_11 C8_11 C9_11 C10_11 1.3(6) . . . . ?
C7_11 C8_11 C9_11 C12_11 -179.0(4) . . . . ?
C8_11 C9_11 C10_11 C11_11 -0.2(6) . . . . ?
C8_11 C9_11 C12_11 O1_11 163.8(4) . . . . ?
C8_11 C9_11 C12_11 O2_11 -17.1(6) . . . . ?
C9_11 C10_11 C11_11 C6_11 -1.1(6) . . . . ?
C10_11 C9_11 C12_11 O1_11 -16.4(6) . . . . ?
C10_11 C9_11 C12_11 O2_11 162.6(4) . . . . ?
C11_11 C6_11 C7_11 C8_11 -0.4(6) . . . . ?
C12_11 C9_11 C10_11 C11_11 -180.0(4) . . . . ?
O2_12 Zn2B O2_4 C12_4 -99.0(11) 1_456 . . . ?
N1_12 N2_12 C4_12 C3_12 -0.8(5) . . . . ?
N1_12 N2_12 C4_12 C5_12 178.0(4) . . . . ?
N1_12 C2_12 C3_12 C4_12 0.5(6) . . . . ?
N1_12 C2_12 C3_12 C6A_12 -177.6(14) . . . . ?
N1_12 C2_12 C3_12 C6B_12 -178(2) . . . . ?
N2_12 N1_12 C2_12 C1_12 -179.8(5) . . . . ?
N2_12 N1_12 C2_12 C3_12 -1.0(6) . . . . ?
C1_12 C2_12 C3_12 C4_12 179.2(6) . . . . ?
C1_12 C2_12 C3_12 C6A_12 1.1(16) . . . . ?
C1_12 C2_12 C3_12 C6B_12 1(3) . . . . ?
C2_12 N1_12 N2_12 Cu43 -175.4(3) . . . . ?
C2_12 N1_12 N2_12 C4_12 1.1(5) . . . . ?
C2_12 C3_12 C4_12 N2_12 0.2(5) . . . . ?
C2_12 C3_12 C4_12 C5_12 -178.4(5) . . . . ?
C2_12 C3_12 C6A_12 C11A_12 -74(3) . . . . ?
C2_12 C3_12 C6A_12 C7A_12 119(2) . . . . ?
C2_12 C3_12 C6B_12 C7B_12 70(4) . . . . ?
C2_12 C3_12 C6B_12 C11B_12 -94(3) . . . . ?
C3_12 C6A_12 C11A_12 C10A_12 177.4(18) . . . . ?
C3_12 C6A_12 C7A_12 C8A_12 -177.9(15) . . . . ?
C3_12 C6B_12 C7B_12 C8B_12 -178(2) . . . . ?
C3_12 C6B_12 C11B_12 C10B_12 174(2) . . . . ?
C4_12 C3_12 C6A_12 C11A_12 108(2) . . . . ?
C4_12 C3_12 C6A_12 C7A_12 -59(3) . . . . ?
C4_12 C3_12 C6B_12 C7B_12 -108(2) . . . . ?
C4_12 C3_12 C6B_12 C11B_12 88(3) . . . . ?
C6A_12 C3_12 C4_12 N2_12 178.1(15) . . . . ?
C6A_12 C3_12 C4_12 C5_12 -0.5(17) . . . . ?
C6A_12 C11A_12 C10A_12 C9A_12 8(3) . . . . ?
C11A_12 C6A_12 C7A_12 C8A_12 14(3) . . . . ?
C11A_12 C10A_12 C9A_12 C8A_12 1(4) . . . . ?
C11A_12 C10A_12 C9A_12 C12_12 178.6(18) . . . . ?
C10A_12 C9A_12 C8A_12 C7A_12 -2(4) . . . . ?
C10A_12 C9A_12 C12_12 O1_12 167(2) . . . . ?
C10A_12 C9A_12 C12_12 O2_12 -10(3) . . . . ?
C9A_12 C8A_12 C7A_12 C6A_12 -6(3) . . . . ?
C8A_12 C9A_12 C12_12 O1_12 -16(3) . . . . ?
C8A_12 C9A_12 C12_12 O2_12 167.4(19) . . . . ?
C7A_12 C6A_12 C11A_12 C10A_12 -15(3) . . . . ?
C6B_12 C3_12 C4_12 N2_12 179(2) . . . . ?
C6B_12 C3_12 C4_12 C5_12 0(3) . . . . ?
C6B_12 C7B_12 C8B_12 C9B_12 5(5) . . . . ?
C7B_12 C6B_12 C11B_12 C10B_12 11(4) . . . . ?
C7B_12 C8B_12 C9B_12 C10B_12 6(7) . . . . ?
C7B_12 C8B_12 C9B_12 C12_12 177(4) . . . . ?
C8B_12 C9B_12 C10B_12 C11B_12 -10(7) . . . . ?
C8B_12 C9B_12 C12_12 O1_12 25(7) . . . . ?
C8B_12 C9B_12 C12_12 O2_12 -152(4) . . . . ?
C9B_12 C10B_12 C11B_12 C6B_12 2(5) . . . . ?
C10B_12 C9B_12 C12_12 O1_12 -166(4) . . . . ?
C10B_12 C9B_12 C12_12 O2_12 17(7) . . . . ?
C11B_12 C6B_12 C7B_12 C8B_12 -14(4) . . . . ?
C12_12 C9A_12 C8A_12 C7A_12 -179.7(18) . . . . ?
C12_12 C9B_12 C10B_12 C11B_12 180(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.745 -0.696 -0.306 4629.9 1130.8 ?
2 0.310 0.420 0.478 12.4 2.5 ?
3 0.690 0.580 0.522 12.4 2.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_vrf_PLAT220_ov_sm_zn-cu-me2pzphcoo_c2_cu 
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.6 Ratio
RESPONSE: The terminal N,N-dimethylformamide ligands are not fixed 
spatially to the same extent as the bridging ligands. The high 
Ueq of the C-atoms, located the furthest from the anchoring point of 
the terminal ligand, is reasonable.
;
_vrf_PLAT241_ov_sm_zn-cu-me2pzphcoo_c2_cu 
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of O1_17 Check
RESPONSE: O1_17 belongs to the N,N-dimethylformamide ligand, which 
is seemingly disordered over two positions. The second, minor, component
of the disorder was not resolved explicitly (it gives no valuable 
knowledge). Additionally, water might share the same site with 
N,N-dimethylformamide, which further complicates the situation. 
No 'hard' restraints were forced, as they result in appearance of 
a number of disagreable reflections. In short, non-resolved disorder 
and/or site sharing is responsible for the observed effect. 
;
_vrf_PLAT242_ov_sm_zn-cu-me2pzphcoo_c2_cu 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn4 Check
RESPONSE: The Zn atoms coordinate carboxylate groups, which are weakly, 
but ostensibly disordered (together with the parent phenyl groups). 
Some of the disorder cases are resolved explicitly, but some of 
them are not purposeful to resolve, because it gives neither 
additional chemical knowledge, nor significant improvement of the 
refinement's figures of merit. However, as a result, some of the 
Zn atoms has somewhat lower Ueq than the neighbors.
;
