#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709553.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_7709553
loop_
_publ_author_name
'Chen, Yating'
'Zhang, Shaonan'
'Wang, Zhen-Feng'
'Wei, Qingmin'
'Zhang, Shuhua'
_publ_section_title
;
 Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff
 base complexes that induce apoptosis and autophagy in human lung
 adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance
 in vitro and in vivo
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03749H
_journal_year                    2022
_chemical_formula_moiety         'C25 H20 Cu N6 O3, 2.25(H2 O)'
_chemical_formula_sum            'C25 H24.5 Cu N6 O5.25'
_chemical_formula_weight         556.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.660(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3685(6)
_cell_length_b                   19.8394(5)
_cell_length_c                   17.3180(5)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5760
_cell_measurement_theta_min      3.5430
_cell_volume                     4981.2(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33470
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         16474
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0431
_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)+(0.0489P)²+2.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12519
_reflns_number_total             16474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03749h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C100 H98 Cu4 N24 O21'
_cod_original_formula_weight         2226.18
_cod_original_formula_moiety         '4(C25 H20 Cu N6 O3), 9(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7709553
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cu2 Cu 0.50208(6) 0.52331(5) 0.43857(5) 0.0389(2) Uani 1 1 d . . . . .
Cu4 Cu 0.94179(6) 0.72939(4) 0.93248(5) 0.0404(2) Uani 1 1 d . . . . .
Cu3 Cu 0.78100(6) 0.52346(5) 1.06256(5) 0.0413(2) Uani 1 1 d . . . . .
Cu1 Cu -0.21841(6) 0.21277(4) 0.43597(5) 0.0404(2) Uani 1 1 d . . . . .
O5 O 0.6026(3) 0.5676(3) 0.4305(3) 0.0444(13) Uani 1 1 d . . . . .
O8 O 0.6750(4) 0.5515(3) 1.0744(3) 0.0470(14) Uani 1 1 d . . . . .
O6 O 0.7060(4) 0.6167(3) 0.3654(3) 0.0629(16) Uani 1 1 d . . . . .
O2 O -0.1118(4) 0.1780(3) 0.4298(3) 0.0498(13) Uani 1 1 d . . . . .
N4 N -0.1413(5) 0.2639(3) 0.5410(4) 0.0438(16) Uani 1 1 d . . . . .
O10 O 0.7397(4) 0.6807(3) 0.9116(3) 0.0532(14) Uani 1 1 d . . . . .
N22 N 1.0293(4) 0.7771(3) 1.0353(4) 0.0422(15) Uani 1 1 d . . . . .
O1 O -0.4293(4) 0.1569(3) 0.3875(3) 0.0557(14) Uani 1 1 d . U . . .
N23 N 0.8477(4) 0.6901(3) 0.8178(3) 0.0373(14) Uani 1 1 d . . . . .
N18 N 0.8622(4) 0.5683(3) 1.1777(4) 0.0386(14) Uani 1 1 d . . . . .
O3 O -0.0056(4) 0.1424(3) 0.3628(4) 0.0682(18) Uani 1 1 d . . . . .
N5 N -0.2977(4) 0.1664(3) 0.3224(4) 0.0372(14) Uani 1 1 d . . . . .
O11 O 1.0369(4) 0.6856(3) 0.9174(3) 0.0528(14) Uani 1 1 d . . . . .
N12 N 0.4116(4) 0.5630(3) 0.3242(4) 0.0394(14) Uani 1 1 d . . . . .
N17 N 0.8358(5) 0.4337(4) 1.1532(4) 0.0546(18) Uani 1 1 d . . . . .
C6 C -0.0588(6) 0.2842(4) 0.5623(5) 0.048(2) Uani 1 1 d . . . . .
H6 H -0.0327 0.3156 0.6070 0.057 Uiso 1 1 calc R U . . .
N20 N 0.8622(4) 0.7490(3) 0.9899(4) 0.0412(16) Uani 1 1 d . . . . .
C32 C 0.7227(5) 0.4927(4) 0.5258(4) 0.0419(18) Uani 1 1 d . . . . .
N21 N 0.9945(4) 0.8104(3) 1.0843(4) 0.0456(16) Uani 1 1 d . . . . .
N11 N 0.4641(4) 0.4323(3) 0.3455(4) 0.0448(15) Uani 1 1 d . . . . .
O9 O 0.9837(5) 0.5870(4) 1.1041(4) 0.0694(18) Uani 1 1 d . U . . .
N3 N -0.1829(5) 0.2867(4) 0.5896(4) 0.0511(18) Uani 1 1 d . . . . .
N14 N 0.8679(4) 0.5185(4) 1.0102(4) 0.0452(15) Uani 1 1 d . . . . .
N10 N 0.5860(5) 0.4762(3) 0.5436(3) 0.0423(16) Uani 1 1 d . . . . .
N9 N 0.5498(5) 0.4456(3) 0.5924(4) 0.0478(17) Uani 1 1 d . . . . .
N8 N 0.4185(4) 0.5042(3) 0.4926(4) 0.0404(15) Uani 1 1 d . . . . .
N19 N 0.7297(5) 0.7519(4) 1.0124(4) 0.0537(18) Uani 1 1 d . . . . .
N16 N 0.7038(5) 0.4747(3) 0.9553(4) 0.0449(16) Uani 1 1 d . . . . .
N7 N 0.2795(5) 0.5014(4) 0.5058(4) 0.0563(19) Uani 1 1 d . . . . .
N24 N 0.8995(4) 0.8205(3) 0.8414(4) 0.0439(15) Uani 1 1 d . . . . .
N2 N -0.3077(4) 0.2246(3) 0.4846(4) 0.0456(15) Uani 1 1 d . . . . .
N15 N 0.7461(6) 0.4538(4) 0.9061(4) 0.0547(19) Uani 1 1 d . . . . .
N1 N -0.4510(5) 0.2205(4) 0.4903(5) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.3317(5) 0.5231(4) 0.4720(4) 0.0457(18) Uani 1 1 d . . . . .
O7 O 0.5690(4) 0.5820(3) 1.1421(4) 0.0642(17) Uani 1 1 d . . . . .
C57 C 0.5966(5) 0.5207(4) 1.0418(4) 0.0427(17) Uani 1 1 d . . . . .
C44 C 0.3676(5) 0.5202(4) 0.2560(4) 0.0371(15) Uani 1 1 d . . . . .
C62 C 0.9528(6) 0.5420(4) 1.0342(5) 0.053(2) Uani 1 1 d . . . . .
C81 C 1.1169(5) 0.7852(4) 1.0590(5) 0.0437(19) Uani 1 1 d . . . . .
H81 H 1.1498 0.8154 1.1039 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6855(5) 0.5423(4) 0.4598(4) 0.0414(19) Uani 1 1 d . . . . .
C43 C 0.3954(5) 0.4504(4) 0.2680(4) 0.0407(17) Uani 1 1 d . . . . .
C74 C 0.9098(4) 0.5267(5) 1.2464(4) 0.0399(18) Uani 1 1 d . . . . .
N6 N -0.2721(5) 0.3013(3) 0.3411(4) 0.0532(18) Uani 1 1 d . . . . .
C12 C -0.0336(5) 0.2114(4) 0.4593(4) 0.0450(19) Uani 1 1 d . . . . .
N13 N 1.0088(5) 0.5288(4) 1.0020(5) 0.067(2) Uani 1 1 d . . . . .
C56 C 0.5673(6) 0.4728(4) 0.9742(5) 0.048(2) Uani 1 1 d . . . . .
C5 C -0.2696(6) 0.2659(4) 0.5569(5) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.6718(6) 0.4647(4) 0.5668(4) 0.0423(19) Uani 1 1 d . . . . .
H31 H 0.7032 0.4360 0.6139 0.051 Uiso 1 1 calc R U . . .
C78 C 0.7714(7) 0.8008(4) 1.0734(5) 0.059(2) Uani 1 1 d . . . . .
H78 H 0.7380 0.8202 1.0988 0.070 Uiso 1 1 calc R U . . .
C94 C 0.8056(4) 0.7323(4) 0.7509(4) 0.0363(16) Uani 1 1 d . . . . .
C79 C 0.8583(6) 0.8227(4) 1.0993(5) 0.054(2) Uani 1 1 d . . . . .
H79 H 0.8848 0.8551 1.1428 0.065 Uiso 1 1 calc R U . . .
O12 O 1.1401(4) 0.6121(4) 0.8734(4) 0.093(2) Uani 1 1 d . . . . .
C33 C 0.8136(6) 0.4687(4) 0.5533(5) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.8372 0.4352 0.5957 0.066 Uiso 1 1 calc R U . . .
C93 C 0.8316(5) 0.8025(4) 0.7619(4) 0.0409(18) Uani 1 1 d . . . . .
C30 C 0.4617(6) 0.4614(4) 0.5622(5) 0.046(2) Uani 1 1 d . . . . .
C48 C 0.2979(5) 0.5424(5) 0.1747(4) 0.050(2) Uani 1 1 d . . . . .
C95 C 0.8279(6) 0.6251(4) 0.8054(5) 0.053(2) Uani 1 1 d . . . . .
H95 H 0.8587 0.5955 0.8516 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7440(5) 0.5673(4) 0.4270(5) 0.049(2) Uani 1 1 d . . . . .
C18 C -0.3441(5) 0.2061(4) 0.2517(4) 0.0413(18) Uani 1 1 d . . . . .
C73 C 0.8738(6) 0.6339(4) 1.1891(5) 0.051(2) Uani 1 1 d . . . . .
H73 H 0.8403 0.6621 1.1420 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0042(5) 0.2620(4) 0.5221(5) 0.046(2) Uani 1 1 d . . . . .
C4 C -0.3258(7) 0.2854(5) 0.5953(6) 0.059(2) Uani 1 1 d . . . . .
H4 H -0.3024 0.3124 0.6449 0.071 Uiso 1 1 calc R U . . .
C77 C 0.7775(5) 0.7305(4) 0.9744(4) 0.0422(17) Uani 1 1 d . . . . .
C60 C 0.8866(8) 0.4618(5) 0.8961(6) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.8646 0.4345 0.8468 0.084 Uiso 1 1 calc R U . . .
C55 C 0.4774(6) 0.4428(5) 0.9423(6) 0.062(3) Uani 1 1 d . . . . .
H55 H 0.4579 0.4112 0.8976 0.075 Uiso 1 1 calc R U . . .
C3 C -0.4145(8) 0.2638(5) 0.5581(6) 0.065(3) Uani 1 1 d . . . . .
H3A H -0.4525 0.2798 0.5807 0.078 Uiso 1 1 calc R U . . .
C70 C 0.9723(5) 0.5524(5) 1.3285(5) 0.051(2) Uani 1 1 d . . . . .
C89 C 0.9270(6) 0.8835(4) 0.8527(5) 0.055(2) Uani 1 1 d . . . . .
H89 H 0.9724 0.8967 0.9074 0.066 Uiso 1 1 calc R U . . .
C80 C 0.9078(6) 0.7946(4) 1.0579(4) 0.046(2) Uani 1 1 d . . . . .
C19 C -0.3308(6) 0.2772(4) 0.2613(5) 0.049(2) Uani 1 1 d . . . . .
C92 C 0.7898(6) 0.8481(5) 0.6932(5) 0.054(2) Uani 1 1 d . . . . .
C98 C 0.7371(5) 0.7104(5) 0.6680(4) 0.050(2) Uani 1 1 d . . . . .
C52 C 0.5340(5) 0.5365(4) 1.0757(5) 0.047(2) Uani 1 1 d . . . . .
C45 C 0.3911(6) 0.6276(4) 0.3127(5) 0.051(2) Uani 1 1 d . . . . .
H45 H 0.4215 0.6570 0.3592 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0276(6) 0.1927(5) 0.4246(5) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.0820(6) 0.2936(5) 0.5488(6) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.1009 0.3276 0.5905 0.075 Uiso 1 1 calc R U . . .
C35 C 0.8325(6) 0.5427(5) 0.4563(5) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.8694 0.5597 0.4331 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7585(6) 0.6399(5) 0.3239(5) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.7249 0.6745 0.2826 0.106 Uiso 1 1 calc R U . . .
H38B H 0.7697 0.6030 0.2941 0.106 Uiso 1 1 calc R U . . .
H38C H 0.8163 0.6577 0.3670 0.106 Uiso 1 1 calc R U . . .
C14 C -0.3074(6) 0.1002(4) 0.3136(5) 0.053(2) Uani 1 1 d . . . . .
H14 H -0.2733 0.0732 0.3619 0.063 Uiso 1 1 calc R U . . .
C42 C 0.3538(6) 0.4057(4) 0.1978(5) 0.056(2) Uani 1 1 d . . . . .
C75 C 0.8957(6) 0.4550(4) 1.2334(5) 0.047(2) Uani 1 1 d . . . . .
C49 C 0.2540(6) 0.4952(6) 0.1065(5) 0.067(3) Uani 1 1 d . . . . .
H49 H 0.2063 0.5095 0.0537 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2793(6) 0.6122(5) 0.1657(5) 0.061(2) Uani 1 1 d . . . . .
H47 H 0.2349 0.6295 0.1130 0.073 Uiso 1 1 calc R U . . .
C82 C 1.1649(5) 0.7510(4) 1.0207(4) 0.0451(19) Uani 1 1 d . . . . .
C90 C 0.8919(8) 0.9314(5) 0.7872(6) 0.080(3) Uani 1 1 d . . . . .
H90 H 0.9150 0.9751 0.7974 0.096 Uiso 1 1 calc R U . . .
C83 C 1.2605(6) 0.7644(5) 1.0542(5) 0.057(2) Uani 1 1 d . . . . .
H83 H 1.2874 0.7977 1.0965 0.068 Uiso 1 1 calc R U . . .
C84 C 1.3136(6) 0.7304(6) 1.0268(5) 0.070(3) Uani 1 1 d . . . . .
H84 H 1.3759 0.7405 1.0493 0.085 Uiso 1 1 calc R U . . .
C67 C 0.9443(6) 0.4128(4) 1.3056(6) 0.056(2) Uani 1 1 d . . . . .
C71 C 0.9830(6) 0.6224(5) 1.3375(6) 0.064(3) Uani 1 1 d . . . . .
H71 H 1.0239 0.6410 1.3909 0.077 Uiso 1 1 calc R U . . .
C72 C 0.9342(6) 0.6627(5) 1.2688(6) 0.067(3) Uani 1 1 d . . . . .
H72 H 0.9406 0.7093 1.2744 0.080 Uiso 1 1 calc R U . . .
C39 C 0.4949(7) 0.3700(4) 0.3568(6) 0.067(3) Uani 1 1 d . . . . .
H39 H 0.5427 0.3574 0.4106 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1379(7) 0.2747(6) 0.5138(7) 0.079(3) Uani 1 1 d . . . . .
H9A H 0.1943 0.2960 0.5312 0.095 Uiso 1 1 calc R U . . .
C86 C 1.1832(6) 0.6644(5) 0.9312(5) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.8300(7) 0.4776(4) 0.9373(5) 0.052(2) Uani 1 1 d . . . . .
C91 C 0.8233(8) 0.9136(5) 0.7077(6) 0.080(3) Uani 1 1 d . . . . .
H91 H 0.7989 0.9452 0.6631 0.096 Uiso 1 1 calc R U . . .
C87 C 1.1249(5) 0.7009(4) 0.9549(4) 0.049(2) Uani 1 1 d . . . . .
C24 C -0.4389(7) 0.2888(7) 0.1062(6) 0.083(3) Uani 1 1 d . . . . .
H24 H -0.4697 0.3162 0.0576 0.100 Uiso 1 1 calc R U . . .
C58 C 0.6217(6) 0.4549(4) 0.9324(5) 0.054(2) Uani 1 1 d . . . . .
H58 H 0.5949 0.4264 0.8844 0.064 Uiso 1 1 calc R U . . .
C61 C 0.9710(8) 0.4873(5) 0.9307(7) 0.076(3) Uani 1 1 d . . . . .
H61 H 1.0075 0.4760 0.9045 0.091 Uiso 1 1 calc R U . . .
C100 C 0.7205(6) 0.8236(6) 0.6127(5) 0.069(3) Uani 1 1 d . . . . .
H100 H 0.6925 0.8537 0.5666 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3259(6) 0.6535(5) 0.2335(5) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.3144 0.6996 0.2274 0.076 Uiso 1 1 calc R U . . .
C99 C 0.6935(6) 0.7598(6) 0.5998(5) 0.069(3) Uani 1 1 d . . . . .
H99 H 0.6458 0.7467 0.5462 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4089(7) 0.4356(5) 0.6019(5) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.4348 0.4053 0.6480 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3233(7) 0.4556(5) 0.5721(6) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.2894 0.4373 0.5978 0.080 Uiso 1 1 calc R U . . .
C50 C 0.2798(7) 0.4292(6) 0.1164(5) 0.072(3) Uani 1 1 d . . . . .
H50 H 0.2497 0.3992 0.0705 0.087 Uiso 1 1 calc R U . . .
C54 C 0.4207(7) 0.4600(5) 0.9768(6) 0.072(3) Uani 1 1 d . . . . .
H54 H 0.3624 0.4408 0.9550 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1100(6) 0.2221(5) 0.4505(6) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.1485 0.2084 0.4274 0.079 Uiso 1 1 calc R U . . .
C85 C 1.2745(6) 0.6807(6) 0.9654(6) 0.074(3) Uani 1 1 d . . . . .
H85 H 1.3112 0.6575 0.9465 0.089 Uiso 1 1 calc R U . . .
C23 C -0.3786(7) 0.3187(6) 0.1895(6) 0.071(3) Uani 1 1 d . . . . .
C97 C 0.7183(6) 0.6410(5) 0.6584(6) 0.063(3) Uani 1 1 d . . . . .
H97 H 0.6749 0.6239 0.6051 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8667(6) 0.4937(5) 0.5189(5) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.9263 0.4776 0.5378 0.077 Uiso 1 1 calc R U . . .
C25 C -0.4507(6) 0.2234(7) 0.0985(6) 0.081(3) Uani 1 1 d . . . . .
H25 H -0.4915 0.2058 0.0444 0.097 Uiso 1 1 calc R U . . .
C41 C 0.3868(8) 0.3397(5) 0.2110(6) 0.081(3) Uani 1 1 d . . . . .
H41 H 0.3609 0.3080 0.1664 0.097 Uiso 1 1 calc R U . . .
C17 C -0.4036(5) 0.1777(6) 0.1697(5) 0.061(3) Uani 1 1 d . . . . .
C15 C -0.3659(7) 0.0694(5) 0.2357(6) 0.070(3) Uani 1 1 d . . . . .
H15 H -0.3729 0.0228 0.2328 0.084 Uiso 1 1 calc R U . . .
C20 C -0.2607(8) 0.3672(5) 0.3522(7) 0.080(3) Uani 1 1 d . . . . .
H20 H -0.2218 0.3844 0.4071 0.096 Uiso 1 1 calc R U . . .
C68 C 1.0067(7) 0.4417(6) 1.3881(6) 0.074(3) Uani 1 1 d . . . . .
H68 H 1.0383 0.4133 1.4355 0.089 Uiso 1 1 calc R U . . .
C21 C -0.3072(11) 0.4119(5) 0.2814(9) 0.114(5) Uani 1 1 d . . . . .
H21 H -0.2985 0.4581 0.2900 0.137 Uiso 1 1 calc R U . . .
C13 C 0.0475(7) 0.1258(6) 0.3190(6) 0.085(3) Uani 1 1 d . . . . .
H13A H 0.0158 0.0919 0.2758 0.127 Uiso 1 1 calc R U . . .
H13B H 0.1067 0.1090 0.3606 0.127 Uiso 1 1 calc R U . . .
H13C H 0.0555 0.1654 0.2914 0.127 Uiso 1 1 calc R U . . .
C2 C -0.3957(5) 0.2037(4) 0.4581(5) 0.051(2) Uani 1 1 d . . . . .
C53 C 0.4498(6) 0.5062(5) 1.0444(6) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.4114 0.5166 1.0688 0.075 Uiso 1 1 calc R U . . .
C96 C 0.7630(7) 0.5995(5) 0.7261(6) 0.069(3) Uani 1 1 d . . . . .
H96 H 0.7505 0.5536 0.7200 0.082 Uiso 1 1 calc R U . . .
C64 C 0.8234(8) 0.3684(5) 1.1433(7) 0.083(3) Uani 1 1 d . . . . .
H64 H 0.7818 0.3526 1.0884 0.099 Uiso 1 1 calc R U . . .
C69 C 1.0204(6) 0.5072(6) 1.3987(6) 0.072(3) Uani 1 1 d . . . . .
H69 H 1.0622 0.5241 1.4529 0.086 Uiso 1 1 calc R U . . .
C16 C -0.4124(7) 0.1070(6) 0.1648(7) 0.072(3) Uani 1 1 d . . . . .
H16 H -0.4508 0.0865 0.1119 0.087 Uiso 1 1 calc R U . . .
C40 C 0.4575(9) 0.3219(5) 0.2897(7) 0.089(3) Uani 1 1 d . . . . .
H40 H 0.4809 0.2782 0.2989 0.106 Uiso 1 1 calc R U . . .
C22 C -0.3633(10) 0.3878(7) 0.2026(9) 0.105(4) Uani 1 1 d . . . . .
H22 H -0.3926 0.4173 0.1560 0.126 Uiso 1 1 calc R U . . .
C66 C 0.9285(9) 0.3446(6) 1.2887(8) 0.088(3) Uani 1 1 d . . . . .
H66 H 0.9604 0.3139 1.3333 0.106 Uiso 1 1 calc R U . . .
C51 C 0.5128(7) 0.6015(6) 1.1808(6) 0.093(4) Uani 1 1 d . . . . .
H51A H 0.4549 0.6182 1.1366 0.139 Uiso 1 1 calc R U . . .
H51B H 0.5434 0.6362 1.2232 0.139 Uiso 1 1 calc R U . . .
H51C H 0.5022 0.5632 1.2089 0.139 Uiso 1 1 calc R U . . .
C65 C 0.8677(9) 0.3212(5) 1.2086(8) 0.097(4) Uani 1 1 d . . . . .
H65 H 0.8562 0.2753 1.1981 0.117 Uiso 1 1 calc R U . . .
O18 O 0.6507(4) 0.3733(3) 0.7523(3) 0.0630(16) Uani 1 1 d G . . . .
H18A H 0.6853 0.3995 0.7933 0.094 Uiso 1 1 d G U . . .
H18B H 0.6165 0.3965 0.7075 0.094 Uiso 1 1 d G U . . .
O19 O 0.6331(6) 0.7021(4) 1.1017(5) 0.087(2) Uani 1 1 d G . . . .
H19A H 0.6318 0.6606 1.1130 0.131 Uiso 1 1 d G U . . .
H19B H 0.6637 0.7036 1.0733 0.131 Uiso 1 1 d G U . . .
O4 O 0.2944(4) 0.5705(3) 0.4054(3) 0.0522(14) Uani 1 1 d . . . . .
C88 C 1.1915(9) 0.5729(7) 0.8443(8) 0.135(5) Uani 1 1 d . U . . .
H88A H 1.1528 0.5385 0.8057 0.202 Uiso 1 1 calc R U . . .
H88B H 1.2422 0.5524 0.8933 0.202 Uiso 1 1 calc R U . . .
H88C H 1.2148 0.6011 0.8138 0.202 Uiso 1 1 calc R U . . .
O17 O 0.5164(5) 0.2932(4) 0.7596(4) 0.098(2) Uani 1 1 d . . . . .
H17A H 0.5376 0.3270 0.7448 0.147 Uiso 1 1 d R U . . .
H17B H 0.4905 0.2640 0.7196 0.147 Uiso 1 1 d R U . . .
O14 O -0.1085(5) 0.0223(4) 0.3787(4) 0.105(2) Uani 1 1 d . . . . .
H14A H -0.0713 0.0437 0.3631 0.157 Uiso 1 1 d R U . . .
H14B H -0.1264 0.0574 0.3983 0.157 Uiso 1 1 d R U . . .
O16 O 0.3611(6) 0.3073(4) 0.7866(7) 0.136(3) Uani 1 1 d . . . . .
H16A H 0.4167 0.3106 0.7959 0.204 Uiso 1 1 d R U . . .
H16B H 0.3613 0.2740 0.8175 0.204 Uiso 1 1 d R U . . .
O15 O -0.0534(6) -0.0741(5) 0.2872(6) 0.133(3) Uani 1 1 d . . . . .
H15A H -0.0178 -0.0746 0.2638 0.200 Uiso 1 1 d R U . . .
H15B H -0.0906 -0.0411 0.2733 0.200 Uiso 1 1 d R U . . .
C26 C 0.2089(6) 0.5929(5) 0.3801(6) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.1946 0.6276 0.3372 0.118 Uiso 1 1 calc R U . . .
H26B H 0.2044 0.6108 0.4296 0.118 Uiso 1 1 calc R U . . .
H26C H 0.1660 0.5563 0.3556 0.118 Uiso 1 1 calc R U . . .
C63 C 1.0558(8) 0.6157(6) 1.1293(7) 0.089(3) Uani 1 1 d . U . . .
H63A H 1.1052 0.5852 1.1631 0.134 Uiso 1 1 calc R U . . .
H63B H 1.0574 0.6533 1.1649 0.134 Uiso 1 1 calc R U . . .
H63C H 1.0627 0.6315 1.0803 0.134 Uiso 1 1 calc R U . . .
C76 C 0.6571(7) 0.6557(5) 0.8929(6) 0.076(3) Uani 1 1 d . . . . .
H76A H 0.6410 0.6212 0.8493 0.115 Uiso 1 1 calc R U . . .
H76B H 0.6119 0.6910 0.8713 0.115 Uiso 1 1 calc R U . . .
H76C H 0.6588 0.6367 0.9446 0.115 Uiso 1 1 calc R U . . .
C1 C -0.5097(7) 0.1328(6) 0.3600(7) 0.089(3) Uani 1 1 d . U . . .
H1A H -0.5177 0.0958 0.3215 0.134 Uiso 1 1 calc R U . . .
H1B H -0.5544 0.1671 0.3292 0.134 Uiso 1 1 calc R U . . .
H1C H -0.5178 0.1173 0.4086 0.134 Uiso 1 1 calc R U . . .
O1W O -0.2367(7) -0.0842(5) 0.2584(6) 0.158(4) Uani 1 1 d . . . . .
H1WA H -0.2803 -0.1024 0.2648 0.237 Uiso 1 1 d R U . . .
H1WB H -0.2022 -0.1170 0.2606 0.237 Uiso 1 1 d R U . . .
O13 O 0.0862(4) -0.1320(3) 0.2568(3) 0.0680(18) Uani 1 1 d . . . . .
H13F H 0.1071 -0.1593 0.2995 0.102 Uiso 1 1 d R U . . .
H13G H 0.0678 -0.1538 0.2094 0.102 Uiso 1 1 d R U . . .
O20 O 0.5879(4) 0.7110(4) 0.3878(4) 0.092(2) Uani 1 1 d . . . . .
H20A H 0.5663 0.6725 0.3880 0.137 Uiso 1 1 d R U . . .
H20B H 0.6300 0.7057 0.3732 0.137 Uiso 1 1 d R U . . .
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
O5 Cu2 N10 91.8(2) . . ?
O5 Cu2 N12 90.7(2) . . ?
N10 Cu2 N12 174.3(3) . . ?
O5 Cu2 N8 154.7(2) . . ?
N10 Cu2 N8 79.2(3) . . ?
N12 Cu2 N8 100.6(2) . . ?
O5 Cu2 N11 105.6(2) . . ?
N10 Cu2 N11 97.0(2) . . ?
N12 Cu2 N11 77.3(2) . . ?
N8 Cu2 N11 99.0(2) . . ?
O11 Cu4 N22 92.6(3) . . ?
O11 Cu4 N20 156.3(2) . . ?
N22 Cu4 N20 79.8(3) . . ?
O11 Cu4 N23 89.3(2) . . ?
N22 Cu4 N23 173.3(3) . . ?
N20 Cu4 N23 100.8(2) . . ?
O11 Cu4 N24 105.7(2) . . ?
N22 Cu4 N24 96.1(2) . . ?
N20 Cu4 N24 97.5(2) . . ?
N23 Cu4 N24 77.2(2) . . ?
O8 Cu3 N16 91.6(3) . . ?
O8 Cu3 N14 157.5(2) . . ?
N16 Cu3 N14 80.1(3) . . ?
O8 Cu3 N18 88.9(2) . . ?
N16 Cu3 N18 176.3(3) . . ?
N14 Cu3 N18 100.8(2) . . ?
O8 Cu3 N17 103.9(2) . . ?
N16 Cu3 N17 98.2(3) . . ?
N14 Cu3 N17 97.9(3) . . ?
N18 Cu3 N17 78.2(3) . . ?
O2 Cu1 N4 91.6(2) . . ?
O2 Cu1 N5 88.4(2) . . ?
N4 Cu1 N5 175.5(3) . . ?
O2 Cu1 N2 156.8(2) . . ?
N4 Cu1 N2 80.2(3) . . ?
N5 Cu1 N2 101.5(2) . . ?
O2 Cu1 N6 106.9(2) . . ?
N4 Cu1 N6 97.9(3) . . ?
N5 Cu1 N6 77.9(2) . . ?
N2 Cu1 N6 95.7(2) . . ?
C37 O5 Cu2 124.4(5) . . ?
C57 O8 Cu3 125.4(5) . . ?
C36 O6 C38 117.4(6) . . ?
C12 O2 Cu1 122.8(5) . . ?
C6 N4 N3 118.0(7) . . ?
C6 N4 Cu1 124.7(5) . . ?
N3 N4 Cu1 116.8(5) . . ?
C76 O10 C77 119.2(7) . . ?
C81 N22 N21 116.8(6) . . ?
C81 N22 Cu4 125.8(5) . . ?
N21 N22 Cu4 117.2(5) . . ?
C1 O1 C2 119.2(7) . . ?
C95 N23 C94 118.8(6) . . ?
C95 N23 Cu4 123.7(5) . . ?
C94 N23 Cu4 117.5(5) . . ?
C73 N18 C74 119.0(7) . . ?
C73 N18 Cu3 124.6(5) . . ?
C74 N18 Cu3 116.4(5) . . ?
C11 O3 C13 117.4(7) . . ?
C14 N5 C18 119.0(7) . . ?
C14 N5 Cu1 123.8(5) . . ?
C18 N5 Cu1 117.1(5) . . ?
C87 O11 Cu4 127.4(5) . . ?
C45 N12 C44 118.8(6) . . ?
C45 N12 Cu2 123.5(5) . . ?
C44 N12 Cu2 117.7(5) . . ?
C64 N17 C75 116.2(8) . . ?
C64 N17 Cu3 134.3(7) . . ?
C75 N17 Cu3 109.4(5) . . ?
N4 C6 C7 124.9(7) . . ?
C77 N20 C80 116.5(6) . . ?
C77 N20 Cu4 134.3(5) . . ?
C80 N20 Cu4 109.1(5) . . ?
C37 C32 C33 119.8(7) . . ?
C37 C32 C31 122.6(7) . . ?
C33 C32 C31 117.6(7) . . ?
C80 N21 N22 111.0(6) . . ?
C39 N11 C43 119.2(7) . . ?
C39 N11 Cu2 132.2(6) . . ?
C43 N11 Cu2 108.6(5) . . ?
C63 O9 C62 121.3(8) . . ?
C5 N3 N4 111.7(6) . . ?
C62 N14 C59 116.7(7) . . ?
C62 N14 Cu3 133.9(6) . . ?
C59 N14 Cu3 109.2(6) . . ?
C31 N10 N9 116.5(6) . . ?
C31 N10 Cu2 125.0(5) . . ?
N9 N10 Cu2 118.0(5) . . ?
C30 N9 N10 110.6(6) . . ?
C27 N8 C30 117.1(7) . . ?
C27 N8 Cu2 133.0(5) . . ?
C30 N8 Cu2 109.9(5) . . ?
C77 N19 C78 114.9(7) . . ?
C58 N16 N15 118.1(7) . . ?
C58 N16 Cu3 125.0(6) . . ?
N15 N16 Cu3 116.5(6) . . ?
C27 N7 C28 113.2(8) . . ?
C89 N24 C93 117.8(7) . . ?
C89 N24 Cu4 132.7(5) . . ?
C93 N24 Cu4 109.5(5) . . ?
C2 N2 C5 116.8(7) . . ?
C2 N2 Cu1 133.3(5) . . ?
C5 N2 Cu1 109.8(5) . . ?
C59 N15 N16 111.5(7) . . ?
C2 N1 C3 114.8(8) . . ?
N7 C27 N8 127.9(8) . . ?
N7 C27 O4 117.7(7) . . ?
N8 C27 O4 114.3(7) . . ?
C52 O7 C51 117.9(7) . . ?
O8 C57 C56 124.7(7) . . ?
O8 C57 C52 118.2(7) . . ?
C56 C57 C52 117.1(7) . . ?
N12 C44 C48 122.1(8) . . ?
N12 C44 C43 118.0(6) . . ?
C48 C44 C43 119.9(7) . . ?
N13 C62 N14 129.4(9) . . ?
N13 C62 O9 117.2(8) . . ?
N14 C62 O9 113.4(7) . . ?
N22 C81 C82 124.1(7) . . ?
O5 C37 C36 119.1(7) . . ?
O5 C37 C32 124.0(7) . . ?
C36 C37 C32 116.9(7) . . ?
N11 C43 C42 122.9(7) . . ?
N11 C43 C44 117.7(6) . . ?
C42 C43 C44 119.3(7) . . ?
N18 C74 C70 121.2(8) . . ?
N18 C74 C75 118.6(6) . . ?
C70 C74 C75 120.2(7) . . ?
C20 N6 C19 118.9(8) . . ?
C20 N6 Cu1 132.5(7) . . ?
C19 N6 Cu1 108.5(5) . . ?
O2 C12 C7 126.0(7) . . ?
O2 C12 C11 116.7(7) . . ?
C7 C12 C11 117.2(7) . . ?
C62 N13 C61 113.2(8) . . ?
C57 C56 C58 122.5(8) . . ?
C57 C56 C55 119.5(8) . . ?
C58 C56 C55 118.0(8) . . ?
N3 C5 N2 121.0(7) . . ?
N3 C5 C4 121.0(8) . . ?
N2 C5 C4 118.0(8) . . ?
N10 C31 C32 125.2(7) . . ?
C79 C78 N19 124.1(8) . . ?
N23 C94 C98 122.3(7) . . ?
N23 C94 C93 119.3(6) . . ?
C98 C94 C93 118.4(7) . . ?
C78 C79 C80 117.7(8) . . ?
C86 O12 C88 119.1(9) . . ?
C34 C33 C32 121.0(8) . . ?
N24 C93 C92 122.7(8) . . ?
N24 C93 C94 116.2(6) . . ?
C92 C93 C94 121.1(7) . . ?
N9 C30 N8 121.1(7) . . ?
N9 C30 C29 121.1(8) . . ?
N8 C30 C29 117.8(8) . . ?
C44 C48 C47 116.6(8) . . ?
C44 C48 C49 119.3(8) . . ?
C47 C48 C49 124.0(7) . . ?
N23 C95 C96 122.4(8) . . ?
O6 C36 C35 124.0(7) . . ?
O6 C36 C37 114.7(7) . . ?
C35 C36 C37 121.3(8) . . ?
N5 C18 C17 120.9(8) . . ?
N5 C18 C19 118.6(7) . . ?
C17 C18 C19 120.5(8) . . ?
N18 C73 C72 122.8(8) . . ?
C12 C7 C8 120.5(8) . . ?
C12 C7 C6 122.3(7) . . ?
C8 C7 C6 117.2(8) . . ?
C3 C4 C5 118.5(9) . . ?
N19 C77 N20 128.2(7) . . ?
N19 C77 O10 118.4(7) . . ?
N20 C77 O10 113.3(6) . . ?
C61 C60 C59 117.8(10) . . ?
C54 C55 C56 120.8(9) . . ?
N1 C3 C4 123.9(8) . . ?
C71 C70 C74 117.9(8) . . ?
C71 C70 C69 122.7(8) . . ?
C74 C70 C69 119.5(9) . . ?
N24 C89 C90 123.3(8) . . ?
N21 C80 N20 121.1(7) . . ?
N21 C80 C79 120.7(7) . . ?
N20 C80 C79 118.2(7) . . ?
N6 C19 C23 122.8(9) . . ?
N6 C19 C18 117.8(7) . . ?
C23 C19 C18 119.4(8) . . ?
C91 C92 C93 117.2(8) . . ?
C91 C92 C100 124.7(8) . . ?
C93 C92 C100 117.9(9) . . ?
C97 C98 C94 116.5(8) . . ?
C97 C98 C99 124.8(8) . . ?
C94 C98 C99 118.6(8) . . ?
O7 C52 C53 125.4(8) . . ?
O7 C52 C57 113.0(7) . . ?
C53 C52 C57 121.6(8) . . ?
N12 C45 C46 122.4(8) . . ?
C10 C11 O3 123.2(8) . . ?
C10 C11 C12 122.5(9) . . ?
O3 C11 C12 114.3(7) . . ?
C9 C8 C7 120.4(9) . . ?
C34 C35 C36 121.0(8) . . ?
N5 C14 C15 122.9(8) . . ?
C41 C42 C43 117.2(8) . . ?
C41 C42 C50 123.3(9) . . ?
C43 C42 C50 119.5(8) . . ?
N17 C75 C67 124.8(8) . . ?
N17 C75 C74 117.3(7) . . ?
C67 C75 C74 117.9(7) . . ?
C50 C49 C48 121.6(8) . . ?
C46 C47 C48 119.8(7) . . ?
C81 C82 C83 117.7(7) . . ?
C81 C82 C87 124.2(7) . . ?
C83 C82 C87 117.9(8) . . ?
C91 C90 C89 119.1(9) . . ?
C84 C83 C82 122.1(9) . . ?
C83 C84 C85 119.2(9) . . ?
C66 C67 C75 115.1(9) . . ?
C66 C67 C68 125.3(9) . . ?
C75 C67 C68 119.6(9) . . ?
C72 C71 C70 119.9(8) . . ?
C71 C72 C73 119.2(9) . . ?
N11 C39 C40 121.7(9) . . ?
C8 C9 C10 120.1(9) . . ?
C85 C86 O12 125.4(8) . . ?
C85 C86 C87 120.4(9) . . ?
O12 C86 C87 114.2(8) . . ?
N15 C59 N14 121.9(7) . . ?
N15 C59 C60 120.6(8) . . ?
N14 C59 C60 117.5(9) . . ?
C90 C91 C92 119.9(8) . . ?
O11 C87 C86 118.4(8) . . ?
O11 C87 C82 123.3(7) . . ?
C86 C87 C82 118.3(7) . . ?
C25 C24 C23 120.6(9) . . ?
N16 C58 C56 125.5(8) . . ?
C60 C61 N13 125.3(9) . . ?
C99 C100 C92 123.2(9) . . ?
C47 C46 C45 120.2(8) . . ?
C100 C99 C98 120.7(8) . . ?
C28 C29 C30 118.6(9) . . ?
C29 C28 N7 125.1(9) . . ?
C49 C50 C42 120.3(8) . . ?
C55 C54 C53 120.0(9) . . ?
C11 C10 C9 119.3(9) . . ?
C86 C85 C84 122.0(9) . . ?
C19 C23 C22 117.0(10) . . ?
C19 C23 C24 119.3(10) . . ?
C22 C23 C24 123.7(10) . . ?
C96 C97 C98 120.0(8) . . ?
C33 C34 C35 119.9(8) . . ?
C24 C25 C17 123.0(10) . . ?
C40 C41 C42 119.4(9) . . ?
C16 C17 C18 117.4(8) . . ?
C16 C17 C25 125.4(9) . . ?
C18 C17 C25 117.2(10) . . ?
C16 C15 C14 119.5(9) . . ?
N6 C20 C21 120.8(10) . . ?
C69 C68 C67 122.0(9) . . ?
C22 C21 C20 120.1(11) . . ?
N1 C2 N2 127.8(8) . . ?
N1 C2 O1 117.7(8) . . ?
N2 C2 O1 114.6(7) . . ?
C52 C53 C54 121.0(9) . . ?
C97 C96 C95 119.9(8) . . ?
N17 C64 C65 124.8(10) . . ?
C68 C69 C70 120.8(9) . . ?
C15 C16 C17 120.2(9) . . ?
C41 C40 C39 119.6(10) . . ?
C21 C22 C23 120.5(11) . . ?
C65 C66 C67 121.7(10) . . ?
C66 C65 C64 117.4(10) . . ?
C26 O4 C27 119.1(7) . . ?
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
Cu2 O5 1.926(5) . ?
Cu2 N10 1.936(6) . ?
Cu2 N12 2.003(6) . ?
Cu2 N8 2.020(6) . ?
Cu2 N11 2.306(6) . ?
Cu4 O11 1.904(5) . ?
Cu4 N22 1.936(6) . ?
Cu4 N20 2.010(6) . ?
Cu4 N23 2.020(5) . ?
Cu4 N24 2.285(6) . ?
Cu3 O8 1.922(5) . ?
Cu3 N16 1.950(6) . ?
Cu3 N14 2.013(6) . ?
Cu3 N18 2.018(6) . ?
Cu3 N17 2.266(7) . ?
Cu1 O2 1.925(5) . ?
Cu1 N4 1.948(6) . ?
Cu1 N5 2.007(6) . ?
Cu1 N2 2.011(6) . ?
Cu1 N6 2.283(7) . ?
O5 C37 1.309(8) . ?
O8 C57 1.290(8) . ?
O6 C36 1.366(9) . ?
O6 C38 1.430(9) . ?
O2 C12 1.315(9) . ?
N4 C6 1.289(10) . ?
N4 N3 1.382(8) . ?
O10 C76 1.333(10) . ?
O10 C77 1.384(9) . ?
N22 C81 1.306(9) . ?
N22 N21 1.388(8) . ?
O1 C1 1.266(11) . ?
O1 C2 1.425(10) . ?
N23 C95 1.322(9) . ?
N23 C94 1.334(8) . ?
N18 C73 1.316(10) . ?
N18 C74 1.358(9) . ?
O3 C11 1.377(10) . ?
O3 C13 1.432(9) . ?
N5 C14 1.323(10) . ?
N5 C18 1.354(9) . ?
O11 C87 1.312(9) . ?
N12 C45 1.317(10) . ?
N12 C44 1.358(9) . ?
N17 C64 1.310(11) . ?
N17 C75 1.344(10) . ?
C6 C7 1.433(11) . ?
N20 C77 1.336(9) . ?
N20 C80 1.396(9) . ?
C32 C37 1.414(10) . ?
C32 C33 1.418(11) . ?
C32 C31 1.435(10) . ?
N21 C80 1.312(10) . ?
N11 C39 1.315(10) . ?
N11 C43 1.338(9) . ?
O9 C63 1.195(11) . ?
O9 C62 1.397(10) . ?
N3 C5 1.326(10) . ?
N14 C62 1.336(10) . ?
N14 C59 1.382(10) . ?
N10 C31 1.289(10) . ?
N10 N9 1.379(8) . ?
N9 C30 1.324(10) . ?
N8 C27 1.348(9) . ?
N8 C30 1.372(10) . ?
N19 C77 1.305(9) . ?
N19 C78 1.361(10) . ?
N16 C58 1.273(10) . ?
N16 N15 1.387(9) . ?
N7 C27 1.312(10) . ?
N7 C28 1.378(12) . ?
N24 C89 1.312(10) . ?
N24 C93 1.356(9) . ?
N2 C2 1.357(9) . ?
N2 C5 1.381(10) . ?
N15 C59 1.309(11) . ?
N1 C2 1.309(9) . ?
N1 C3 1.350(12) . ?
C27 O4 1.390(9) . ?
O7 C52 1.362(9) . ?
O7 C51 1.420(10) . ?
C57 C56 1.408(11) . ?
C57 C52 1.432(11) . ?
C44 C48 1.410(9) . ?
C44 C43 1.443(11) . ?
C62 N13 1.301(10) . ?
C81 C82 1.415(10) . ?
C37 C36 1.410(10) . ?
C43 C42 1.400(10) . ?
C74 C70 1.406(10) . ?
C74 C75 1.441(12) . ?
N6 C20 1.322(11) . ?
N6 C19 1.354(10) . ?
C12 C7 1.392(11) . ?
C12 C11 1.435(11) . ?
N13 C61 1.369(13) . ?
C56 C58 1.430(12) . ?
C56 C55 1.439(12) . ?
C5 C4 1.416(11) . ?
C78 C79 1.349(11) . ?
C94 C98 1.419(9) . ?
C94 C93 1.442(10) . ?
C79 C80 1.422(11) . ?
O12 C86 1.385(11) . ?
O12 C88 1.401(11) . ?
C33 C34 1.357(11) . ?
C93 C92 1.396(10) . ?
C30 C29 1.426(11) . ?
C48 C47 1.411(12) . ?
C48 C49 1.413(12) . ?
C95 C96 1.384(11) . ?
C36 C35 1.383(11) . ?
C18 C17 1.413(10) . ?
C18 C19 1.425(12) . ?
C73 C72 1.393(11) . ?
C7 C8 1.413(11) . ?
C4 C3 1.356(13) . ?
C60 C61 1.324(13) . ?
C60 C59 1.442(12) . ?
C55 C54 1.360(13) . ?
C70 C71 1.399(13) . ?
C70 C69 1.419(12) . ?
C89 C90 1.383(12) . ?
C19 C23 1.391(11) . ?
C92 C91 1.387(13) . ?
C92 C100 1.414(12) . ?
C98 C97 1.403(12) . ?
C98 C99 1.442(12) . ?
C52 C53 1.365(11) . ?
C45 C46 1.387(11) . ?
C11 C10 1.342(11) . ?
C8 C9 1.364(13) . ?
C35 C34 1.367(11) . ?
C14 C15 1.383(12) . ?
C42 C41 1.395(13) . ?
C42 C50 1.445(12) . ?
C75 C67 1.405(11) . ?
C49 C50 1.361(13) . ?
C47 C46 1.341(12) . ?
C82 C83 1.419(11) . ?
C82 C87 1.423(11) . ?
C90 C91 1.358(13) . ?
C83 C84 1.349(12) . ?
C84 C85 1.371(13) . ?
C67 C66 1.383(14) . ?
C67 C68 1.435(13) . ?
C71 C72 1.347(12) . ?
C39 C40 1.405(13) . ?
C9 C10 1.425(13) . ?
C86 C85 1.366(12) . ?
C86 C87 1.402(11) . ?
C24 C25 1.309(15) . ?
C24 C23 1.444(14) . ?
C100 C99 1.326(13) . ?
C29 C28 1.311(13) . ?
C54 C53 1.385(12) . ?
C23 C22 1.393(16) . ?
C97 C96 1.338(12) . ?
C25 C17 1.433(13) . ?
C41 C40 1.363(14) . ?
C17 C16 1.409(14) . ?
C15 C16 1.332(13) . ?
C20 C21 1.413(14) . ?
C68 C69 1.319(14) . ?
C21 C22 1.331(17) . ?
C64 C65 1.386(14) . ?
C66 C65 1.360(16) . ?
O4 C26 1.334(10) . ?
