#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:33:47 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305278 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576432.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_1576432
loop_
_publ_author_name
'Choudhary, Rachana'
'Dogra, Kritika'
Monika,
'Dhar, Basab Bijayi'
_publ_section_title
;
 Photo-mediated aromatic C--H activation by Cu(ii)-amido-quinoline
 complexes
;
_journal_issue                   5
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1610
_journal_page_last               1621
_journal_paper_doi               10.1039/D5CY01283J
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C27 H18 Cu N4 O2'
_chemical_formula_sum            'C27 H18 Cu N4 O2'
_chemical_formula_weight         494.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2pmykv
_audit_creation_date             2025-08-28
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_audit_update_record
;
2025-09-27 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9830(12)
_cell_length_b                   10.4621(7)
_cell_length_c                   22.4265(12)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.53
_cell_volume                     4234.1(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Prospector APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80159
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.698
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                4457
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cy01283j2.cif
_cod_data_source_block           mo_cul2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576432--1576433.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576432
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.88672(5) 0.26798(10) 0.20546(4) 0.0599(3) Uani 1 1 d . . .
Cu02 Cu 0.60927(5) 0.42902(11) 0.27565(4) 0.0635(4) Uani 1 1 d . . .
O003 O 1.0108(3) 0.5823(6) 0.2759(2) 0.0707(17) Uani 1 1 d . . .
N004 N 0.9648(3) 0.3956(6) 0.2258(3) 0.0475(17) Uani 1 1 d . . .
N005 N 0.8939(4) 0.2884(6) 0.1182(3) 0.0499(17) Uani 1 1 d . . .
N006 N 0.8513(3) 0.2922(6) 0.2771(3) 0.0528(18) Uani 1 1 d . . .
O007 O 0.8478(3) 0.4058(6) 0.3643(3) 0.088(2) Uani 1 1 d . . .
N008 N 0.8167(3) 0.1212(6) 0.1880(3) 0.0565(18) Uani 1 1 d . . .
N009 N 0.6849(3) 0.5639(7) 0.2793(3) 0.0570(18) Uani 1 1 d . . .
N00A N 0.6300(4) 0.4093(6) 0.3684(3) 0.0534(18) Uani 1 1 d . . .
N00B N 0.6241(3) 0.3923(7) 0.1954(3) 0.0568(18) Uani 1 1 d . . .
O00C O 0.4727(3) 0.1179(6) 0.2327(3) 0.082(2) Uani 1 1 d . . .
N00D N 0.5316(3) 0.3039(7) 0.2715(3) 0.062(2) Uani 1 1 d . . .
O00E O 0.6141(3) 0.2468(6) 0.1154(3) 0.100(2) Uani 1 1 d . . .
C00F C 0.9579(4) 0.3489(7) 0.1195(3) 0.049(2) Uani 1 1 d . . .
C00G C 0.9976(4) 0.4095(7) 0.1784(3) 0.047(2) Uani 1 1 d . . .
C00H C 0.6860(4) 0.4530(8) 0.1875(3) 0.053(2) Uani 1 1 d . . .
C00I C 0.7169(4) 0.5470(8) 0.2327(4) 0.051(2) Uani 1 1 d . . .
C00J C 0.5741(5) 0.3461(8) 0.3811(4) 0.056(2) Uani 1 1 d . . .
C00K C 0.9844(5) 0.3570(8) 0.0674(4) 0.058(2) Uani 1 1 d . . .
C00L C 1.0106(4) 0.3940(9) 0.3808(3) 0.056(2) Uani 1 1 d . . .
C00M C 0.7732(4) 0.1208(8) 0.2261(4) 0.054(2) Uani 1 1 d . . .
C00N C 0.7897(4) 0.2145(8) 0.2743(4) 0.056(2) Uani 1 1 d . . .
C00O C 0.9767(4) 0.4801(9) 0.2722(4) 0.053(2) Uani 1 1 d . . .
C00P C 0.5181(4) 0.2921(8) 0.3300(4) 0.057(2) Uani 1 1 d . . .
C00Q C 1.0609(4) 0.4733(8) 0.1808(3) 0.057(2) Uani 1 1 d . . .
H00Q H 1.0879 0.5136 0.2178 0.069 Uiso 1 1 calc R . .
C00R C 0.9481(4) 0.4561(8) 0.3279(3) 0.059(2) Uani 1 1 d . . .
H00R H 0.9404 0.5408 0.3435 0.071 Uiso 1 1 calc R . .
C00S C 0.7161(4) 0.4402(8) 0.1391(3) 0.064(2) Uani 1 1 d . . .
H00S H 0.6965 0.3815 0.1070 0.077 Uiso 1 1 calc R . .
C00T C 0.6876(4) 0.4474(8) 0.4152(4) 0.062(2) Uani 1 1 d . . .
H00T H 0.7280 0.4831 0.4063 0.075 Uiso 1 1 calc R . .
C00U C 0.8756(4) 0.3789(9) 0.3222(4) 0.066(3) Uani 1 1 d . . .
C00V C 1.0377(5) 0.2748(9) 0.3735(4) 0.066(3) Uani 1 1 d . . .
H00V H 1.0181 0.2288 0.3366 0.079 Uiso 1 1 calc R . .
C00W C 1.0863(4) 0.4791(8) 0.1283(4) 0.064(2) Uani 1 1 d . . .
H00W H 1.1294 0.5243 0.1313 0.077 Uiso 1 1 calc R . .
C00X C 0.8509(5) 0.2453(7) 0.0634(4) 0.064(2) Uani 1 1 d . . .
H00X H 0.8053 0.2099 0.0613 0.076 Uiso 1 1 calc R . .
C00Y C 0.5725(5) 0.3308(8) 0.4447(4) 0.068(3) Uani 1 1 d . . .
C00Z C 0.8711(5) 0.2506(8) 0.0082(4) 0.070(3) Uani 1 1 d . . .
H00Z H 0.8401 0.2192 -0.0297 0.084 Uiso 1 1 calc R . .
C010 C 0.7774(5) 0.6252(9) 0.2321(4) 0.067(3) Uani 1 1 d . . .
C011 C 1.0497(5) 0.4207(8) 0.0735(4) 0.071(3) Uani 1 1 d . . .
H011 H 1.0688 0.4236 0.0400 0.085 Uiso 1 1 calc R . .
C012 C 0.9379(5) 0.3034(9) 0.0126(4) 0.073(3) Uani 1 1 d . . .
H012 H 0.9533 0.3038 -0.0230 0.088 Uiso 1 1 calc R . .
C013 C 0.8104(5) 0.0260(8) 0.1473(4) 0.060(2) Uani 1 1 d . . .
H013 H 0.8428 0.0237 0.1236 0.073 Uiso 1 1 calc R . .
C014 C 0.6895(5) 0.4357(8) 0.4780(4) 0.073(3) Uani 1 1 d . . .
H014 H 0.7310 0.4640 0.5097 0.087 Uiso 1 1 calc R . .
C015 C 1.0400(5) 0.4597(9) 0.4370(4) 0.072(3) Uani 1 1 d . . .
H015 H 1.0213 0.5398 0.4419 0.087 Uiso 1 1 calc R . .
C016 C 1.0949(5) 0.2251(9) 0.4227(4) 0.074(3) Uani 1 1 d . . .
H016 H 1.1137 0.1450 0.4178 0.088 Uiso 1 1 calc R . .
C017 C 0.7065(5) 0.6555(9) 0.3209(4) 0.066(3) Uani 1 1 d . . .
H017 H 0.6816 0.6671 0.3503 0.079 Uiso 1 1 calc R . .
C018 C 0.4618(5) 0.2281(8) 0.3418(4) 0.069(3) Uani 1 1 d . . .
H018 H 0.4258 0.1896 0.3087 0.082 Uiso 1 1 calc R . .
C019 C 0.5928(5) 0.2929(9) 0.1581(4) 0.070(3) Uani 1 1 d . . .
C01A C 0.7466(5) 0.2161(8) 0.3136(4) 0.069(3) Uani 1 1 d . . .
H01A H 0.7554 0.2769 0.3453 0.083 Uiso 1 1 calc R . .
C01B C 0.4554(5) 0.2955(11) 0.1188(4) 0.072(3) Uani 1 1 d . . .
C01C C 0.7180(5) 0.0286(9) 0.2188(5) 0.070(3) Uani 1 1 d . . .
C01D C 0.8067(5) 0.6010(9) 0.1822(4) 0.072(3) Uani 1 1 d . . .
H01D H 0.8483 0.6461 0.1805 0.087 Uiso 1 1 calc R . .
C01E C 0.5228(5) 0.2275(9) 0.1647(4) 0.070(3) Uani 1 1 d . . .
H01E H 0.5229 0.1401 0.1489 0.084 Uiso 1 1 calc R . .
C01F C 0.7570(5) -0.0712(9) 0.1387(4) 0.078(3) Uani 1 1 d . . .
H01F H 0.7543 -0.1383 0.1109 0.093 Uiso 1 1 calc R . .
C01G C 0.7769(5) 0.5172(10) 0.1389(4) 0.079(3) Uani 1 1 d . . .
H01G H 0.7967 0.5077 0.1061 0.094 Uiso 1 1 calc R . .
C01H C 0.4090(6) 0.2263(10) 0.0686(5) 0.090(3) Uani 1 1 d . . .
H01H H 0.4183 0.1400 0.0645 0.108 Uiso 1 1 calc R . .
C01I C 0.5062(5) 0.2166(11) 0.2268(4) 0.081(3) Uani 1 1 d . . .
C01J C 1.1248(5) 0.2883(11) 0.4780(4) 0.082(3) Uani 1 1 d . . .
H01J H 1.1633 0.2520 0.5098 0.099 Uiso 1 1 calc R . .
C01K C 0.8015(5) 0.7135(9) 0.2791(5) 0.077(3) Uani 1 1 d . . .
H01K H 0.8441 0.7597 0.2813 0.093 Uiso 1 1 calc R . .
C01L C 0.7101(5) -0.0621(9) 0.1728(5) 0.081(3) Uani 1 1 d . . .
H01L H 0.6708 -0.1194 0.1650 0.097 Uiso 1 1 calc R . .
C01M C 0.4566(5) 0.2184(9) 0.4033(4) 0.087(3) Uani 1 1 d . . .
H01M H 0.4153 0.1797 0.4094 0.104 Uiso 1 1 calc R . .
C01N C 0.6322(6) 0.3839(9) 0.4934(4) 0.082(3) Uani 1 1 d . . .
H01N H 0.6318 0.3830 0.5347 0.099 Uiso 1 1 calc R . .
C01O C 0.6728(5) 0.0346(10) 0.2583(5) 0.082(3) Uani 1 1 d . . .
H01O H 0.6331 -0.0212 0.2525 0.098 Uiso 1 1 calc R . .
C01P C 1.0970(6) 0.4074(11) 0.4860(4) 0.087(3) Uani 1 1 d . . .
H01P H 1.1161 0.4516 0.5235 0.104 Uiso 1 1 calc R . .
C01Q C 0.5107(6) 0.2643(10) 0.4531(5) 0.091(3) Uani 1 1 d . . .
H01Q H 0.5076 0.2525 0.4933 0.110 Uiso 1 1 calc R . .
C01R C 0.7670(6) 0.7377(9) 0.3226(4) 0.085(3) Uani 1 1 d . . .
H01R H 0.7819 0.8035 0.3517 0.102 Uiso 1 1 calc R . .
C01S C 0.6886(5) 0.1250(10) 0.3060(5) 0.087(3) Uani 1 1 d . . .
H01S H 0.6607 0.1263 0.3336 0.104 Uiso 1 1 calc R . .
C01T C 0.4409(7) 0.4213(12) 0.1228(5) 0.107(4) Uani 1 1 d . . .
H01T H 0.4702 0.4701 0.1560 0.129 Uiso 1 1 calc R . .
C01U C 0.3478(7) 0.2860(15) 0.0238(5) 0.117(5) Uani 1 1 d . . .
H01U H 0.3160 0.2389 -0.0088 0.140 Uiso 1 1 calc R . .
C01V C 0.3823(7) 0.4767(12) 0.0774(6) 0.119(4) Uani 1 1 d . . .
H01V H 0.3748 0.5639 0.0810 0.143 Uiso 1 1 calc R . .
C01W C 0.3364(7) 0.4168(16) 0.0296(6) 0.131(5) Uani 1 1 d . . .
H01W H 0.2977 0.4596 0.0007 0.157 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N004 Cu01 N005 83.0(2) . . ?
N004 Cu01 N008 172.9(3) . . ?
N006 Cu01 N004 98.7(3) . . ?
N006 Cu01 N005 159.3(3) . . ?
N006 Cu01 N008 83.2(3) . . ?
N008 Cu01 N005 97.6(3) . . ?
N009 Cu02 N00A 97.1(3) . . ?
N00B Cu02 N009 82.4(3) . . ?
N00B Cu02 N00A 154.4(3) . . ?
N00B Cu02 N00D 98.5(3) . . ?
N00D Cu02 N009 177.1(3) . . ?
N00D Cu02 N00A 83.3(3) . . ?
C00G N004 Cu01 112.4(5) . . ?
C00O N004 Cu01 124.9(5) . . ?
C00O N004 C00G 121.3(7) . . ?
C00F N005 Cu01 110.9(5) . . ?
C00X N005 Cu01 131.1(6) . . ?
C00X N005 C00F 117.7(6) . . ?
C00N N006 Cu01 112.6(5) . . ?
C00U N006 Cu01 126.2(6) . . ?
C00U N006 C00N 120.9(7) . . ?
C00M N008 Cu01 112.2(6) . . ?
C013 N008 Cu01 128.7(6) . . ?
C013 N008 C00M 119.1(7) . . ?
C00I N009 Cu02 111.1(6) . . ?
C017 N009 Cu02 127.4(6) . . ?
C017 N009 C00I 121.4(8) . . ?
C00J N00A Cu02 110.7(5) . . ?
C00T N00A Cu02 129.9(6) . . ?
C00T N00A C00J 119.3(7) . . ?
C00H N00B Cu02 113.4(5) . . ?
C019 N00B Cu02 124.3(6) . . ?
C019 N00B C00H 119.8(7) . . ?
C00P N00D Cu02 111.4(5) . . ?
C01I N00D Cu02 126.1(6) . . ?
C01I N00D C00P 120.6(7) . . ?
N005 C00F C00G 115.5(7) . . ?
N005 C00F C00K 123.7(7) . . ?
C00K C00F C00G 120.7(7) . . ?
N004 C00G C00F 114.8(7) . . ?
C00Q C00G N004 128.1(7) . . ?
C00Q C00G C00F 117.0(7) . . ?
N00B C00H C00I 114.1(7) . . ?
C00S C00H N00B 128.8(8) . . ?
C00S C00H C00I 116.9(8) . . ?
N009 C00I C00H 117.1(7) . . ?
N009 C00I C010 119.0(8) . . ?
C00H C00I C010 123.9(8) . . ?
N00A C00J C00P 117.7(7) . . ?
N00A C00J C00Y 121.3(8) . . ?
C00P C00J C00Y 121.0(8) . . ?
C011 C00K C00F 119.3(8) . . ?
C011 C00K C012 126.0(8) . . ?
C012 C00K C00F 114.7(8) . . ?
C00V C00L C00R 121.2(8) . . ?
C00V C00L C015 119.7(8) . . ?
C015 C00L C00R 119.0(8) . . ?
N008 C00M C00N 116.2(8) . . ?
N008 C00M C01C 120.6(8) . . ?
C01C C00M C00N 123.2(8) . . ?
N006 C00N C00M 114.6(7) . . ?
C01A C00N N006 127.9(8) . . ?
C01A C00N C00M 117.4(8) . . ?
O003 C00O N004 125.7(7) . . ?
O003 C00O C00R 113.4(7) . . ?
N004 C00O C00R 120.9(8) . . ?
N00D C00P C00J 114.1(7) . . ?
C018 C00P N00D 127.2(8) . . ?
C018 C00P C00J 118.5(8) . . ?
C00G C00Q H00Q 119.5 . . ?
C00G C00Q C00W 121.1(7) . . ?
C00W C00Q H00Q 119.5 . . ?
C00L C00R H00R 105.8 . . ?
C00L C00R C00U 107.1(6) . . ?
C00O C00R C00L 108.3(6) . . ?
C00O C00R H00R 105.8 . . ?
C00O C00R C00U 122.9(7) . . ?
C00U C00R H00R 105.8 . . ?
C00H C00S H00S 120.5 . . ?
C00H C00S C01G 119.0(8) . . ?
C01G C00S H00S 120.5 . . ?
N00A C00T H00T 119.0 . . ?
N00A C00T C014 121.9(8) . . ?
C014 C00T H00T 119.0 . . ?
N006 C00U C00R 120.2(7) . . ?
O007 C00U N006 126.9(8) . . ?
O007 C00U C00R 112.8(8) . . ?
C00L C00V H00V 120.9 . . ?
C00L C00V C016 118.3(8) . . ?
C016 C00V H00V 120.9 . . ?
C00Q C00W H00W 119.0 . . ?
C011 C00W C00Q 121.9(8) . . ?
C011 C00W H00W 119.0 . . ?
N005 C00X H00X 118.4 . . ?
N005 C00X C00Z 123.1(8) . . ?
C00Z C00X H00X 118.4 . . ?
C01N C00Y C00J 117.4(8) . . ?
C01N C00Y C01Q 125.5(9) . . ?
C01Q C00Y C00J 117.1(9) . . ?
C00X C00Z H00Z 121.5 . . ?
C012 C00Z C00X 117.1(8) . . ?
C012 C00Z H00Z 121.5 . . ?
C00I C010 C01D 115.1(9) . . ?
C01K C010 C00I 117.5(8) . . ?
C01K C010 C01D 127.4(9) . . ?
C00K C011 H011 120.0 . . ?
C00W C011 C00K 120.0(8) . . ?
C00W C011 H011 120.0 . . ?
C00K C012 H012 118.3 . . ?
C00Z C012 C00K 123.4(9) . . ?
C00Z C012 H012 118.3 . . ?
N008 C013 H013 118.6 . . ?
N008 C013 C01F 122.8(8) . . ?
C01F C013 H013 118.6 . . ?
C00T C014 H014 119.4 . . ?
C01N C014 C00T 121.2(9) . . ?
C01N C014 H014 119.4 . . ?
C00L C015 H015 119.5 . . ?
C00L C015 C01P 121.0(9) . . ?
C01P C015 H015 119.5 . . ?
C00V C016 H016 118.5 . . ?
C01J C016 C00V 122.9(9) . . ?
C01J C016 H016 118.5 . . ?
N009 C017 H017 119.0 . . ?
N009 C017 C01R 122.1(9) . . ?
C01R C017 H017 119.0 . . ?
C00P C018 H018 119.2 . . ?
C00P C018 C01M 121.5(9) . . ?
C01M C018 H018 119.2 . . ?
N00B C019 C01E 120.6(8) . . ?
O00E C019 N00B 126.0(8) . . ?
O00E C019 C01E 113.4(8) . . ?
C00N C01A H01A 119.8 . . ?
C00N C01A C01S 120.4(9) . . ?
C01S C01A H01A 119.8 . . ?
C01H C01B C01E 118.8(10) . . ?
C01T C01B C01E 123.2(10) . . ?
C01T C01B C01H 117.9(11) . . ?
C00M C01C C01O 118.4(9) . . ?
C01L C01C C00M 118.0(9) . . ?
C01L C01C C01O 123.7(10) . . ?
C010 C01D H01D 119.3 . . ?
C01G C01D C010 121.5(9) . . ?
C01G C01D H01D 119.3 . . ?
C019 C01E C01B 107.0(7) . . ?
C019 C01E H01E 106.4 . . ?
C01B C01E H01E 106.4 . . ?
C01I C01E C019 123.4(8) . . ?
C01I C01E C01B 106.2(7) . . ?
C01I C01E H01E 106.4 . . ?
C013 C01F H01F 121.7 . . ?
C01L C01F C013 116.6(9) . . ?
C01L C01F H01F 121.7 . . ?
C00S C01G H01G 118.3 . . ?
C01D C01G C00S 123.5(9) . . ?
C01D C01G H01G 118.3 . . ?
C01B C01H H01H 119.5 . . ?
C01B C01H C01U 120.9(11) . . ?
C01U C01H H01H 119.5 . . ?
O00C C01I N00D 124.7(8) . . ?
O00C C01I C01E 114.7(9) . . ?
N00D C01I C01E 120.4(9) . . ?
C016 C01J H01J 120.5 . . ?
C016 C01J C01P 119.1(10) . . ?
C01P C01J H01J 120.5 . . ?
C010 C01K H01K 118.0 . . ?
C01R C01K C010 124.0(9) . . ?
C01R C01K H01K 118.0 . . ?
C01C C01L H01L 118.8 . . ?
C01F C01L C01C 122.5(9) . . ?
C01F C01L H01L 118.8 . . ?
C018 C01M H01M 119.5 . . ?
C01Q C01M C018 121.1(9) . . ?
C01Q C01M H01M 119.5 . . ?
C00Y C01N H01N 120.9 . . ?
C014 C01N C00Y 118.3(9) . . ?
C014 C01N H01N 120.9 . . ?
C01C C01O H01O 120.5 . . ?
C01S C01O C01C 119.0(9) . . ?
C01S C01O H01O 120.5 . . ?
C015 C01P H01P 120.5 . . ?
C01J C01P C015 119.0(9) . . ?
C01J C01P H01P 120.5 . . ?
C00Y C01Q H01Q 119.7 . . ?
C01M C01Q C00Y 120.6(9) . . ?
C01M C01Q H01Q 119.7 . . ?
C017 C01R H01R 122.2 . . ?
C01K C01R C017 115.6(9) . . ?
C01K C01R H01R 122.2 . . ?
C01A C01S H01S 119.3 . . ?
C01O C01S C01A 121.4(9) . . ?
C01O C01S H01S 119.3 . . ?
C01B C01T H01T 120.2 . . ?
C01B C01T C01V 119.5(11) . . ?
C01V C01T H01T 120.2 . . ?
C01H C01U H01U 120.7 . . ?
C01W C01U C01H 118.6(13) . . ?
C01W C01U H01U 120.7 . . ?
C01T C01V H01V 117.3 . . ?
C01W C01V C01T 125.5(13) . . ?
C01W C01V H01V 117.3 . . ?
C01U C01W H01W 121.2 . . ?
C01V C01W C01U 117.5(14) . . ?
C01V C01W H01W 121.2 . . ?
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
Cu01 N004 1.941(6) . ?
Cu01 N005 2.014(6) . ?
Cu01 N006 1.940(6) . ?
Cu01 N008 1.989(6) . ?
Cu02 N009 1.997(7) . ?
Cu02 N00A 2.005(6) . ?
Cu02 N00B 1.944(6) . ?
Cu02 N00D 1.952(6) . ?
O003 C00O 1.240(8) . ?
N004 C00G 1.397(8) . ?
N004 C00O 1.331(9) . ?
N005 C00F 1.363(8) . ?
N005 C00X 1.326(8) . ?
N006 C00N 1.409(9) . ?
N006 C00U 1.330(10) . ?
O007 C00U 1.250(8) . ?
N008 C00M 1.360(8) . ?
N008 C013 1.331(9) . ?
N009 C00I 1.373(8) . ?
N009 C017 1.312(9) . ?
N00A C00J 1.353(9) . ?
N00A C00T 1.320(9) . ?
N00B C00H 1.394(8) . ?
N00B C019 1.352(9) . ?
O00C C01I 1.241(10) . ?
N00D C00P 1.417(9) . ?
N00D C01I 1.331(10) . ?
O00E C019 1.247(9) . ?
C00F C00G 1.448(9) . ?
C00F C00K 1.410(9) . ?
C00G C00Q 1.361(9) . ?
C00H C00I 1.403(10) . ?
C00H C00S 1.383(9) . ?
C00I C010 1.413(10) . ?
C00J C00P 1.418(10) . ?
C00J C00Y 1.444(10) . ?
C00K C011 1.377(10) . ?
C00K C012 1.390(10) . ?
C00L C00R 1.538(10) . ?
C00L C00V 1.378(10) . ?
C00L C015 1.391(10) . ?
C00M C00N 1.421(10) . ?
C00M C01C 1.396(10) . ?
C00N C01A 1.377(10) . ?
C00O C00R 1.529(9) . ?
C00P C018 1.355(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.404(9) . ?
C00R H00R 0.9800 . ?
C00R C00U 1.566(10) . ?
C00S H00S 0.9300 . ?
C00S C01G 1.409(10) . ?
C00T H00T 0.9300 . ?
C00T C014 1.403(10) . ?
C00V H00V 0.9300 . ?
C00V C016 1.386(10) . ?
C00W H00W 0.9300 . ?
C00W C011 1.356(10) . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.406(10) . ?
C00Y C01N 1.419(11) . ?
C00Y C01Q 1.428(11) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.359(10) . ?
C010 C01D 1.418(11) . ?
C010 C01K 1.369(11) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01F 1.407(10) . ?
C014 H014 0.9300 . ?
C014 C01N 1.352(11) . ?
C015 H015 0.9300 . ?
C015 C01P 1.393(11) . ?
C016 H016 0.9300 . ?
C016 C01J 1.363(11) . ?
C017 H017 0.9300 . ?
C017 C01R 1.426(11) . ?
C018 H018 0.9300 . ?
C018 C01M 1.418(10) . ?
C019 C01E 1.541(11) . ?
C01A H01A 0.9300 . ?
C01A C01S 1.427(11) . ?
C01B C01E 1.545(11) . ?
C01B C01H 1.396(11) . ?
C01B C01T 1.353(12) . ?
C01C C01L 1.374(11) . ?
C01C C01O 1.414(11) . ?
C01D H01D 0.9300 . ?
C01D C01G 1.301(10) . ?
C01E H01E 0.9800 . ?
C01E C01I 1.526(11) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.346(11) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01U 1.425(14) . ?
C01J H01J 0.9300 . ?
C01J C01P 1.387(12) . ?
C01K H01K 0.9300 . ?
C01K C01R 1.358(11) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.349(11) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01S 1.390(11) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01V 1.382(13) . ?
C01U H01U 0.9300 . ?
C01U C01W 1.397(15) . ?
C01V H01V 0.9300 . ?
C01V C01W 1.313(14) . ?
C01W H01W 0.9300 . ?
