#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:56:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/42/1554216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554216
loop_
_publ_author_name
'Chen, Dong-Hui'
'Zhuo, Chao'
'Wen, Yue-Hong'
'Lin, Ling'
'Zhang, Yu-Xiao'
'Hu, Sheng-Min'
'Fu, Rui-Biao'
'Wu, Xin-Tao'
_publ_section_title
;
 Porous metal--organic frameworks based on 3,6-bis(4-benzoic
 acid)-N-(4-benzoic acid)carbazole for HPLC separation of small organic
 molecules
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1508
_journal_paper_doi               10.1039/C8QM00147B
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C39 H25 Cu1.5 N2.5 O6'
_chemical_formula_weight         719.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.8272(3)
_cell_length_b                   31.8272(3)
_cell_length_c                   27.8945(8)
_cell_measurement_reflns_used    12617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5550
_cell_measurement_theta_min      4.1460
_cell_volume                     28256.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.529
_diffrn_reflns_theta_min         3.460
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         14706
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0985
_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)+(0.2650P)²+0.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3260
_refine_ls_wR_factor_ref         0.3548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10076
_reflns_number_total             14706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qm00147b2.cif
_cod_data_source_block           YCZ-1
_cod_original_cell_volume        28256.3(10)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'C39 H25 Cu1.50 N2.50 O6'
_cod_database_code               1554216
_shelx_shelxl_version_number     2018/1
_platon_squeeze_void_probe_radius 1.20
_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.
;
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.750000 0.750000 0.36237(3) 0.0494(2) Uani 1 4 d S T P . .
Cu2 Cu 0.750000 0.750000 0.45671(3) 0.0530(3) Uani 1 4 d S T P . .
Cu3 Cu 1.250000 0.57167(2) 0.18333(3) 0.0706(3) Uani 1 2 d S T P . .
Cu4 Cu 1.250000 0.48910(2) 0.17765(3) 0.0783(3) Uani 1 2 d S T P . .
O1 O 1.20547(10) 0.49444(12) 0.22688(15) 0.1105(12) Uani 1 1 d . . . . .
O2 O 0.93209(10) 0.29329(11) 0.63430(12) 0.0997(9) Uani 1 1 d . . . . .
O3 O 1.20705(11) 0.56459(12) 0.23139(13) 0.1038(10) Uani 1 1 d . . . . .
O4 O 1.00056(10) 0.29366(10) 0.62745(14) 0.1016(10) Uani 1 1 d . . . . .
O5 O 0.79292(8) 0.70611(9) 0.44923(10) 0.0764(7) Uani 1 1 d . . . . .
O6 O 0.79270(7) 0.70637(7) 0.36962(9) 0.0691(6) Uani 1 1 d . . . . .
N1 N 0.9202(2) 0.5573(2) 0.4116(2) 0.149(2) Uani 1 1 d . U . . .
N2 N 0.750000 0.750000 0.28500(19) 0.0680(14) Uani 1 4 d S T P . .
N3 N 0.750000 0.750000 0.0337(2) 0.0746(16) Uani 1 4 d S T P . .
N4 N 1.250000 0.64003(15) 0.18522(19) 0.0902(14) Uani 1 2 d S T P . .
N5 N 1.250000 0.4206(2) 0.1750(4) 0.147(3) Uani 1 2 d S TU P . .
C1 C 0.80410(10) 0.69316(10) 0.40980(13) 0.0655(8) Uani 1 1 d . . . . .
C2 C 0.83466(12) 0.65687(13) 0.40988(19) 0.0876(12) Uani 1 1 d . . . . .
C3 C 0.85356(18) 0.64316(17) 0.4504(3) 0.120(2) Uani 1 1 d . . . . .
H3 H 0.846739 0.656572 0.479020 0.144 Uiso 1 1 calc R U . . .
C4 C 0.8814(3) 0.6116(3) 0.4523(4) 0.163(3) Uani 1 1 d . . . . .
H4 H 0.894176 0.604101 0.481048 0.196 Uiso 1 1 calc R U . . .
C5 C 0.8901(2) 0.5916(2) 0.4123(3) 0.131(2) Uani 1 1 d . . . . .
C6 C 0.8716(2) 0.6025(2) 0.3700(3) 0.144(2) Uani 1 1 d . . . . .
H6 H 0.877706 0.587229 0.342356 0.173 Uiso 1 1 calc R U . . .
C7 C 0.84392(18) 0.63583(18) 0.3676(3) 0.1217(19) Uani 1 1 d . . . . .
H7 H 0.831889 0.643932 0.338683 0.146 Uiso 1 1 calc R U . . .
C8 C 0.9232(2) 0.5247(2) 0.4427(3) 0.159(3) Uani 1 1 d . U . . .
C9 C 0.8930(2) 0.5125(2) 0.4820(3) 0.146(2) Uani 1 1 d . U . . .
H9 H 0.869341 0.528572 0.489185 0.175 Uiso 1 1 d R U . . .
C10 C 0.9021(2) 0.4770(2) 0.5042(3) 0.151(3) Uani 1 1 d . U . . .
H10 H 0.882359 0.466695 0.525731 0.181 Uiso 1 1 calc R U . . .
C11 C 0.9395(3) 0.4532(3) 0.4981(4) 0.177(4) Uani 1 1 d . U . . .
C12 C 0.9668(2) 0.4656(2) 0.4630(3) 0.153(3) Uani 1 1 d . . . . .
H12 H 0.991004 0.450023 0.457353 0.184 Uiso 1 1 calc R U . . .
C13 C 0.9590(2) 0.5005(2) 0.4362(3) 0.127(2) Uani 1 1 d . U . . .
C14 C 0.98256(18) 0.52123(19) 0.3982(2) 0.1153(18) Uani 1 1 d . U . . .
C15 C 1.0202(2) 0.5173(3) 0.3764(3) 0.148(3) Uani 1 1 d . . . . .
H15 H 1.036589 0.494301 0.384957 0.177 Uiso 1 1 calc R U . . .
C16 C 1.0363(2) 0.5437(3) 0.3435(3) 0.157(3) Uani 1 1 d D U . . .
C17 C 1.0091(2) 0.5758(2) 0.3305(2) 0.130(2) Uani 1 1 d . U . . .
H17 H 1.018891 0.593492 0.306395 0.156 Uiso 1 1 calc R U . . .
C18 C 0.97054(19) 0.5852(2) 0.3474(3) 0.127(2) Uani 1 1 d . U . . .
H18 H 0.954440 0.607463 0.335991 0.152 Uiso 1 1 calc R U . . .
C19 C 0.9564(2) 0.5567(3) 0.3861(3) 0.156(3) Uani 1 1 d . . . . .
C20 C 0.9451(2) 0.4128(3) 0.5261(3) 0.145(3) Uani 1 1 d . U . . .
C21 C 0.9114(3) 0.3928(3) 0.5468(4) 0.197(5) Uani 1 1 d . U . . .
H21 H 0.884407 0.403846 0.543979 0.237 Uiso 1 1 calc R U . . .
C22 C 0.9183(3) 0.3564(2) 0.5718(3) 0.159(3) Uani 1 1 d . . . . .
H22 H 0.895241 0.341230 0.582756 0.191 Uiso 1 1 calc R U . . .
C23 C 0.9600(2) 0.34067(17) 0.5817(2) 0.1237(19) Uani 1 1 d . . . . .
C24 C 0.9917(3) 0.3618(2) 0.5644(3) 0.147(3) Uani 1 1 d . . . . .
H24 H 1.019234 0.354792 0.572037 0.176 Uiso 1 1 calc R U . . .
C25 C 0.9820(3) 0.3969(2) 0.5324(3) 0.158(3) Uani 1 1 d . U . . .
H25 H 1.004176 0.408714 0.515324 0.190 Uiso 1 1 calc R U . . .
C26 C 0.96465(15) 0.30653(12) 0.61768(17) 0.0857(11) Uani 1 1 d . . . . .
C27 C 1.0783(3) 0.5410(2) 0.3222(3) 0.162(4) Uani 1 1 d D U . . .
C28 C 1.1002(3) 0.5764(3) 0.3103(4) 0.169(4) Uani 1 1 d . U . . .
H28 H 1.089656 0.603092 0.316435 0.203 Uiso 1 1 calc R U . . .
C29 C 1.1384(2) 0.5705(3) 0.2888(3) 0.168(3) Uani 1 1 d . . . . .
H29 H 1.155441 0.593821 0.284146 0.202 Uiso 1 1 calc R U . . .
C30 C 1.15375(16) 0.5302(3) 0.2729(2) 0.127(2) Uani 1 1 d . . . . .
C31 C 1.13296(18) 0.4944(3) 0.2830(3) 0.155(3) Uani 1 1 d . U . . .
H31 H 1.141364 0.467965 0.272647 0.186 Uiso 1 1 calc R U . . .
C32 C 1.0938(2) 0.5025(3) 0.3135(3) 0.147(3) Uani 1 1 d . U . . .
H32 H 1.080070 0.479538 0.326718 0.177 Uiso 1 1 calc R U . . .
C33 C 1.19231(13) 0.53053(19) 0.24140(17) 0.0951(13) Uani 1 1 d . . . . .
C34 C 0.7732(3) 0.7250(3) 0.2610(3) 0.106(3) Uani 0.5 1 d . U P . .
H34 H 0.792074 0.706598 0.277920 0.127 Uiso 0.5 1 d R U P . .
C35 C 0.7745(4) 0.7252(4) 0.2119(3) 0.124(4) Uani 0.5 1 d . U P . .
H35 H 0.791575 0.705054 0.195246 0.149 Uiso 0.5 1 d R U P . .
C36 C 0.750000 0.750000 0.1863(2) 0.077(2) Uani 1 4 d S T P A .
C37 C 0.750000 0.750000 0.1326(2) 0.081(2) Uani 1 4 d S T P . .
C38 C 0.750000 0.7145(4) 0.1074(3) 0.118(5) Uani 0.5 2 d S TU P A 1
H38 H 0.750000 0.687402 0.122484 0.141 Uiso 0.5 2 d R U P A 1
C39 C 0.750000 0.7152(3) 0.0570(3) 0.104(4) Uani 0.5 2 d S TU P A 1
H39 H 0.750000 0.688525 0.041119 0.125 Uiso 0.5 2 d R U P A 1
C38A C 0.7137(7) 0.750000 0.1062(7) 0.137(6) Uani 0.5 2 d S TU P A 2
H38A H 0.687684 0.750000 0.121433 0.165 Uiso 0.5 2 calc R U P A 2
C39A C 0.7160(7) 0.750000 0.0562(6) 0.144(7) Uani 0.5 2 d S TU P A 2
H39A H 0.691018 0.750000 0.038851 0.173 Uiso 0.5 2 calc R U P A 2
C40 C 1.2149(2) 0.66138(16) 0.1843(3) 0.151(3) Uani 1 1 d . U . . .
H40 H 1.189752 0.646605 0.183059 0.181 Uiso 1 1 calc R U . . .
C41 C 1.2133(2) 0.70442(16) 0.1851(3) 0.149(3) Uani 1 1 d . U . . .
H41 H 1.187667 0.718334 0.186313 0.179 Uiso 1 1 calc R U . . .
C42 C 1.250000 0.72642(16) 0.1841(2) 0.0909(17) Uani 1 2 d S T P . .
C43 C 1.250000 0.4073(4) 0.1198(9) 0.300(12) Uani 1 2 d S TU P . .
H43A H 1.274103 0.419209 0.104217 0.450 Uiso 0.5 1 calc R U P . .
H43B H 1.251018 0.377257 0.117387 0.450 Uiso 1 2 calc R U P . .
H43C H 1.224879 0.417509 0.104750 0.450 Uiso 0.5 1 calc R U P . .
C44 C 1.2862(6) 0.4018(3) 0.1945(8) 0.202(9) Uani 0.5 1 d . U P . .
H44A H 1.310760 0.414761 0.181095 0.304 Uiso 0.5 1 calc R U P . .
H44B H 1.286234 0.405594 0.228697 0.304 Uiso 0.5 1 calc R U P . .
H44C H 1.286235 0.372381 0.187196 0.304 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Cu1 O6 90.60(15) . 13_575
O6 Cu1 O6 88.17(14) . 14_755
O6 Cu1 O6 168.11(15) 13_575 14_755
O6 Cu1 O6 168.11(15) . 2_665
O6 Cu1 O6 88.17(14) 13_575 2_665
O6 Cu1 O6 90.60(15) 14_755 2_665
O6 Cu1 N2 95.94(7) . .
O6 Cu1 N2 95.94(7) 13_575 .
O6 Cu1 N2 95.94(8) 14_755 .
O6 Cu1 N2 95.94(7) 2_665 .
O6 Cu1 Cu2 84.06(7) . .
O6 Cu1 Cu2 84.06(8) 13_575 .
O6 Cu1 Cu2 84.06(7) 14_755 .
O6 Cu1 Cu2 84.06(7) 2_665 .
N2 Cu1 Cu2 180.0 . .
O5 Cu2 O5 88.08(16) . 14_755
O5 Cu2 O5 90.63(16) . 13_575
O5 Cu2 O5 167.82(16) 14_755 13_575
O5 Cu2 O5 167.81(16) . 2_665
O5 Cu2 O5 90.63(16) 14_755 2_665
O5 Cu2 O5 88.08(16) 13_575 2_665
O5 Cu2 N3 96.10(8) . 3_655
O5 Cu2 N3 96.09(8) 14_755 3_655
O5 Cu2 N3 96.09(8) 13_575 3_655
O5 Cu2 N3 96.09(8) 2_665 3_655
O5 Cu2 Cu1 83.90(8) . .
O5 Cu2 Cu1 83.91(8) 14_755 .
O5 Cu2 Cu1 83.91(8) 13_575 .
O5 Cu2 Cu1 83.91(8) 2_665 .
N3 Cu2 Cu1 180.0 3_655 .
O3 Cu3 O3 90.3(2) . 14_855
O3 Cu3 O2 88.82(18) . 15_775
O3 Cu3 O2 169.76(16) 14_855 15_775
O3 Cu3 O2 169.76(16) . 4_664
O3 Cu3 O2 88.82(18) 14_855 4_664
O2 Cu3 O2 90.2(2) 15_775 4_664
O3 Cu3 N4 95.74(15) . .
O3 Cu3 N4 95.74(15) 14_855 .
O2 Cu3 N4 94.51(14) 15_775 .
O2 Cu3 N4 94.51(14) 4_664 .
O3 Cu3 Cu4 85.71(11) . .
O3 Cu3 Cu4 85.71(11) 14_855 .
O2 Cu3 Cu4 84.05(9) 15_775 .
O2 Cu3 Cu4 84.05(9) 4_664 .
N4 Cu3 Cu4 177.94(14) . .
O1 Cu4 O1 91.4(2) . 14_855
O1 Cu4 O4 88.52(17) . 15_775
O1 Cu4 O4 165.57(16) 14_855 15_775
O1 Cu4 O4 165.57(16) . 4_664
O1 Cu4 O4 88.52(17) 14_855 4_664
O4 Cu4 O4 88.0(2) 15_775 4_664
O1 Cu4 N5 96.3(2) . .
O1 Cu4 N5 96.3(2) 14_855 .
O4 Cu4 N5 98.1(2) 15_775 .
O4 Cu4 N5 98.1(2) 4_664 .
O1 Cu4 Cu3 82.69(11) . .
O1 Cu4 Cu3 82.69(11) 14_855 .
O4 Cu4 Cu3 82.99(9) 15_775 .
O4 Cu4 Cu3 82.99(9) 4_664 .
N5 Cu4 Cu3 178.5(3) . .
C33 O1 Cu4 121.8(3) . .
C26 O2 Cu3 124.6(3) . 3_645
C33 O3 Cu3 122.6(3) . .
C26 O4 Cu4 122.2(3) . 3_645
C1 O5 Cu2 122.4(2) . .
C1 O6 Cu1 122.2(2) . .
C8 N1 C19 105.4(6) . .
C8 N1 C5 127.7(6) . .
C19 N1 C5 125.4(6) . .
C34 N2 C34 70.9(10) . 14_755
C34 N2 C34 77.3(10) . 13_575
C34 N2 C34 116.9(9) 14_755 13_575
C34 N2 C34 116.9(9) . 2_665
C34 N2 C34 77.3(10) 14_755 2_665
C34 N2 C34 70.9(10) 13_575 2_665
C34 N2 Cu1 121.6(4) . .
C34 N2 Cu1 121.6(4) 14_755 .
C34 N2 Cu1 121.6(4) 13_575 .
C34 N2 Cu1 121.6(4) 2_665 .
C39 N3 C39 119.0(10) . 2_665
C39A N3 Cu2 120.2(9) . 3_654
C39A N3 Cu2 120.2(9) 2_665 3_654
C39 N3 Cu2 120.5(5) . 3_654
C39 N3 Cu2 120.5(5) 2_665 3_654
C40 N4 C40 117.3(6) 14_855 .
C40 N4 Cu3 121.3(3) 14_855 .
C40 N4 Cu3 121.3(3) . .
C44 N5 C44 109.8(17) 14_855 .
C44 N5 C43 105.1(10) 14_855 .
C44 N5 C43 105.1(10) . .
C44 N5 Cu4 114.3(7) 14_855 .
C44 N5 Cu4 114.3(7) . .
C43 N5 Cu4 107.3(7) . .
O5 C1 O6 127.3(3) . .
O5 C1 C2 116.2(3) . .
O6 C1 C2 116.5(3) . .
C3 C2 C7 117.4(5) . .
C3 C2 C1 122.3(5) . .
C7 C2 C1 120.3(4) . .
C4 C3 C2 124.6(8) . .
C5 C4 C3 118.0(8) . .
C4 C5 C6 121.4(6) . .
C4 C5 N1 121.0(7) . .
C6 C5 N1 117.6(7) . .
C5 C6 C7 120.7(7) . .
C6 C7 C2 117.8(7) . .
N1 C8 C13 113.5(6) . .
N1 C8 C9 128.1(6) . .
C13 C8 C9 118.4(5) . .
C10 C9 C8 114.8(6) . .
C9 C10 C11 125.8(7) . .
C12 C11 C10 117.5(6) . .
C12 C11 C20 122.8(6) . .
C10 C11 C20 119.2(6) . .
C13 C12 C11 121.0(7) . .
C12 C13 C8 122.1(6) . .
C12 C13 C14 132.5(6) . .
C8 C13 C14 105.5(5) . .
C15 C14 C19 118.6(6) . .
C15 C14 C13 138.0(6) . .
C19 C14 C13 103.2(5) . .
C16 C15 C14 126.0(7) . .
C15 C16 C17 113.6(6) . .
C15 C16 C27 125.9(6) . .
C17 C16 C27 120.5(6) . .
C18 C17 C16 129.8(6) . .
C17 C18 C19 113.3(5) . .
N1 C19 C14 112.2(6) . .
N1 C19 C18 129.2(6) . .
C14 C19 C18 118.5(5) . .
C25 C20 C21 118.3(7) . .
C25 C20 C11 120.5(7) . .
C21 C20 C11 121.2(7) . .
C22 C21 C20 118.6(8) . .
C21 C22 C23 122.5(7) . .
C24 C23 C22 117.4(6) . .
C24 C23 C26 123.3(6) . .
C22 C23 C26 118.3(5) . .
C23 C24 C25 117.2(7) . .
C20 C25 C24 124.9(7) . .
O2 C26 O4 126.0(4) . .
O2 C26 C23 115.3(5) . .
O4 C26 C23 118.7(4) . .
C32 C27 C28 121.3(7) . .
C32 C27 C16 117.7(8) . .
C28 C27 C16 121.0(7) . .
C27 C28 C29 116.5(8) . .
C28 C29 C30 123.9(9) . .
C31 C30 C29 121.3(6) . .
C31 C30 C33 121.9(7) . .
C29 C30 C33 116.6(6) . .
C30 C31 C32 112.0(8) . .
C27 C32 C31 123.7(7) . .
O3 C33 O1 126.8(4) . .
O3 C33 C30 117.1(5) . .
O1 C33 C30 116.1(5) . .
N2 C34 C35 122.5(8) . .
N2 C34 C34 54.6(5) . 14_755
C35 C34 C34 91.7(7) . 14_755
N2 C34 C34 51.4(5) . 13_575
C35 C34 C34 89.7(7) . 13_575
C34 C34 C34 90.001(2) 14_755 13_575
C36 C35 C34 121.8(8) . .
C36 C35 C35 53.7(6) . 14_755
C34 C35 C35 88.3(7) . 14_755
C36 C35 C35 53.3(5) . 13_575
C34 C35 C35 90.3(7) . 13_575
C35 C35 C35 89.999(2) 14_755 13_575
C35 C36 C35 114.5(9) 13_575 14_755
C35 C36 C35 72.6(11) 13_575 2_665
C35 C36 C35 73.4(11) 14_755 2_665
C35 C36 C35 73.4(11) 13_575 .
C35 C36 C35 72.6(11) 14_755 .
C35 C36 C35 114.5(9) 2_665 .
C35 C36 C37 122.8(4) 13_575 .
C35 C36 C37 122.8(4) 14_755 .
C35 C36 C37 122.8(4) 2_665 .
C35 C36 C37 122.8(4) . .
C38 C37 C38 116.2(10) . 2_665
C38 C37 C38A 73.5(5) . 2_665
C38 C37 C38A 73.5(5) 2_665 2_665
C38A C37 C38A 114.9(17) 2_665 .
C38 C37 C36 121.9(5) . .
C38 C37 C36 121.9(5) 2_665 .
C38A C37 C36 122.5(9) 2_665 .
C38A C37 C36 122.5(9) . .
C37 C38 C39 121.0(10) . .
N3 C39 C38 121.4(10) . .
C37 C38A C39A 119.5(18) . .
N3 C39A C38A 123.2(19) . .
N4 C40 C41 123.4(6) . .
C42 C41 C40 118.8(6) . .
C41 C42 C41 118.0(6) 14_855 .
C41 C42 C42 121.0(3) 14_855 2_765
C41 C42 C42 121.0(3) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.953(2) .
Cu1 O6 1.954(2) 13_575
Cu1 O6 1.954(2) 14_755
Cu1 O6 1.954(2) 2_665
Cu1 N2 2.158(5) .
Cu1 Cu2 2.6316(11) .
Cu2 O5 1.965(3) .
Cu2 O5 1.965(3) 14_755
Cu2 O5 1.965(3) 13_575
Cu2 O5 1.965(3) 2_665
Cu2 N3 2.146(6) 3_655
Cu3 O3 1.928(3) .
Cu3 O3 1.928(3) 14_855
Cu3 O2 1.945(3) 15_775
Cu3 O2 1.945(3) 4_664
Cu3 N4 2.176(5) .
Cu3 Cu4 2.6326(10) .
Cu4 O1 1.981(3) .
Cu4 O1 1.981(3) 14_855
Cu4 O4 2.000(3) 15_775
Cu4 O4 2.000(3) 4_664
Cu4 N5 2.181(7) .
O1 C33 1.288(6) .
O2 C26 1.211(5) .
O3 C33 1.214(6) .
O4 C26 1.245(5) .
O5 C1 1.227(5) .
O6 C1 1.251(4) .
N1 C8 1.355(8) .
N1 C19 1.355(8) .
N1 C5 1.453(8) .
N2 C34 1.276(9) .
N2 C34 1.276(9) 14_755
N2 C34 1.276(9) 13_575
N2 C34 1.276(9) 2_665
N3 C39A 1.25(2) .
N3 C39A 1.25(2) 2_665
N3 C39 1.284(11) .
N3 C39 1.284(11) 2_665
N4 C40 1.307(6) 14_855
N4 C40 1.307(6) .
N5 C44 1.408(15) 14_855
N5 C44 1.408(15) .
N5 C43 1.60(2) .
C1 C2 1.510(5) .
C2 C3 1.353(8) .
C2 C7 1.387(8) .
C3 C4 1.340(9) .
C4 C5 1.315(12) .
C5 C6 1.364(11) .
C6 C7 1.382(8) .
C8 C13 1.387(8) .
C8 C9 1.510(9) .
C9 C10 1.322(8) .
C10 C11 1.422(9) .
C11 C12 1.366(10) .
C11 C20 1.515(9) .
C12 C13 1.363(8) .
C13 C14 1.456(8) .
C14 C15 1.350(8) .
C14 C19 1.442(9) .
C15 C16 1.346(10) .
C16 C17 1.388(9) .
C16 C27 1.463(8) .
C17 C18 1.349(8) .
C18 C19 1.479(9) .
C20 C25 1.293(10) .
C20 C21 1.373(10) .
C21 C22 1.370(9) .
C22 C23 1.446(9) .
C23 C24 1.304(9) .
C23 C26 1.487(6) .
C24 C25 1.462(9) .
C27 C32 1.342(11) .
C27 C28 1.366(11) .
C28 C29 1.369(10) .
C29 C30 1.443(11) .
C30 C31 1.345(10) .
C30 C33 1.509(6) .
C31 C32 1.530(10) .
C34 C35 1.371(12) .
C34 C34 1.48(2) 14_755
C34 C34 1.59(2) 13_575
C35 C36 1.320(11) .
C35 C35 1.56(2) 14_755
C35 C35 1.58(2) 13_575
C36 C37 1.498(9) .
C37 C38 1.329(12) .
C37 C38 1.329(12) 2_665
C37 C38A 1.37(2) 2_665
C37 C38A 1.37(2) .
C38 C39 1.407(13) .
C38A C39A 1.40(3) .
C40 C41 1.371(7) .
C41 C42 1.361(7) .
C42 C42 1.501(10) 2_765
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.063 0.051 0.239 17323 3769 ' '
