#------------------------------------------------------------------------------
#$Date: 2022-02-17 01:54:33 +0200 (Thu, 17 Feb 2022) $
#$Revision: 272994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709550.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_7709550
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
'C23H17ClCuN6O2, 2(C23H15ClCuN6O), CH4O, 6(H2O)'
_chemical_formula_sum            'C70 H63 Cl3 Cu3 N18 O11'
_chemical_formula_weight         1629.35
_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   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                 106.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5906(5)
_cell_length_b                   12.3240(2)
_cell_length_c                   28.4849(6)
_cell_measurement_reflns_used    17793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.0480
_cell_measurement_theta_min      2.9170
_cell_volume                     6941.1(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3415
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55337
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.650
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.073
_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     976
_refine_ls_number_reflns         15483
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+8.7473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11304
_reflns_number_total             15483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03749h2.cif
_cod_data_source_block           CU_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709550
_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+1/2'
'-x, -y, -z'
'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_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
Cu3 Cu 1.40935(2) 0.73558(4) 0.87691(2) 0.02274(11) Uani 1 1 d . . . . .
Cu2 Cu 0.75192(2) 0.55105(4) 0.59509(2) 0.02726(12) Uani 1 1 d . . . . .
Cu1 Cu 0.89161(2) 0.54258(4) 0.84072(2) 0.02879(12) Uani 1 1 d . . . . .
Cl1 Cl 1.05858(4) 0.50856(7) 0.82347(3) 0.03073(17) Uani 1 1 d . . . . .
Cl3 Cl 1.57865(4) 0.80392(7) 0.87540(3) 0.03563(19) Uani 1 1 d . . . . .
Cl2 Cl 0.89180(5) 0.54502(8) 0.53893(3) 0.0449(2) Uani 1 1 d . . . . .
O3 O 1.35858(10) 0.74436(17) 0.92477(8) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.65392(11) 0.54071(18) 0.57662(8) 0.0312(5) Uani 1 1 d . . . . .
N14 N 1.48989(12) 0.6971(2) 0.93313(9) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.82860(13) 0.4623(2) 0.86699(10) 0.0460(7) Uani 1 1 d . . . . .
N4 N 0.94352(13) 0.6141(2) 0.79575(9) 0.0265(6) Uani 1 1 d . . . . .
N12 N 0.75866(14) 0.5120(2) 0.66218(10) 0.0292(6) Uani 1 1 d . . . . .
N13 N 1.41627(13) 0.5552(2) 0.86651(9) 0.0262(6) Uani 1 1 d . . . . .
N1 N 0.96682(13) 0.4654(2) 0.88990(9) 0.0278(6) Uani 1 1 d . . . . .
N18 N 1.32858(14) 0.7543(2) 0.82291(10) 0.0297(6) Uani 1 1 d . . . . .
N7 N 0.76271(13) 0.7325(2) 0.60205(9) 0.0263(6) Uani 1 1 d . . . . .
N16 N 1.45289(13) 0.7784(2) 0.82328(9) 0.0265(6) Uani 1 1 d . . . . .
N3 N 1.03240(13) 0.6605(2) 0.76007(9) 0.0292(6) Uani 1 1 d . . . . .
N10 N 0.85326(14) 0.5133(2) 0.61879(9) 0.0301(6) Uani 1 1 d . . . . .
N11 N 0.82191(14) 0.4830(2) 0.69159(10) 0.0321(6) Uani 1 1 d . . . . .
N5 N 0.83857(14) 0.7066(2) 0.76912(10) 0.0318(6) Uani 1 1 d . . . . .
N6 N 0.82045(14) 0.6337(2) 0.80037(10) 0.0301(6) Uani 1 1 d . . . . .
N8 N 0.74283(14) 0.5944(2) 0.52554(9) 0.0302(6) Uani 1 1 d . . . . .
N17 N 1.33834(15) 0.7679(3) 0.77690(10) 0.0374(7) Uani 1 1 d . . . . .
N15 N 1.53718(15) 0.8203(3) 0.78265(11) 0.0395(7) Uani 1 1 d . . . . .
N2 N 0.93286(17) 0.6747(2) 0.89922(11) 0.0409(7) Uani 1 1 d . . . . .
C16 C 0.90134(16) 0.6917(3) 0.76738(11) 0.0272(7) Uani 1 1 d . . . . .
N9 N 0.97004(16) 0.4930(3) 0.62153(12) 0.0435(7) Uani 1 1 d . . . . .
C58 C 1.46850(15) 0.5145(2) 0.90219(11) 0.0228(6) Uani 1 1 d . . . . .
C50 C 1.48462(16) 0.4040(3) 0.90661(11) 0.0268(7) Uani 1 1 d . . . . .
C56 C 1.52432(16) 0.7665(3) 0.96670(11) 0.0271(7) Uani 1 1 d . . . . .
H56A H 1.5119 0.8409 0.9636 0.033 Uiso 1 1 calc R U . . .
C57 C 1.50757(15) 0.5903(3) 0.93782(11) 0.0234(6) Uani 1 1 d . . . . .
C54 C 1.59585(15) 0.6274(3) 1.01144(12) 0.0301(7) Uani 1 1 d . . . . .
H54A H 1.6319 0.6044 1.0384 0.036 Uiso 1 1 calc R U . . .
C69 C 1.29224(15) 0.7420(2) 0.91600(12) 0.0264(7) Uani 1 1 d . . . . .
C51 C 1.54003(17) 0.3675(3) 0.94625(12) 0.0311(7) Uani 1 1 d . . . . .
H51A H 1.5517 0.2927 0.9488 0.037 Uiso 1 1 calc R U . . .
C25 C 0.77608(16) 0.9124(3) 0.63529(13) 0.0319(7) Uani 1 1 d . . . . .
H25A H 0.7820 0.9577 0.6632 0.038 Uiso 1 1 calc R U . . .
C27 C 0.76306(15) 0.8880(3) 0.54970(12) 0.0282(7) Uani 1 1 d . . . . .
C26 C 0.77269(16) 0.9560(3) 0.59055(13) 0.0313(7) Uani 1 1 d . . . . .
H26A H 0.7768 1.0322 0.5871 0.038 Uiso 1 1 calc R U . . .
C28 C 0.75859(15) 0.7755(3) 0.55733(11) 0.0258(6) Uani 1 1 d . . . . .
C13 C 1.00512(16) 0.6061(3) 0.78903(11) 0.0260(6) Uani 1 1 d . . . . .
C29 C 0.74826(15) 0.7018(3) 0.51699(11) 0.0271(7) Uani 1 1 d . . . . .
C55 C 1.57789(15) 0.7348(3) 1.00637(11) 0.0287(7) Uani 1 1 d . . . . .
H55A H 1.6015 0.7869 1.0295 0.034 Uiso 1 1 calc R U . . .
C41 C 0.64043(18) 0.5354(3) 0.65832(12) 0.0311(7) Uani 1 1 d . . . . .
C53 C 1.56088(15) 0.5515(3) 0.97676(11) 0.0267(7) Uani 1 1 d . . . . .
C5 C 1.00451(16) 0.5230(3) 0.92852(11) 0.0287(7) Uani 1 1 d . . . . .
C40 C 0.71044(18) 0.5151(3) 0.68297(12) 0.0320(7) Uani 1 1 d . . . . .
H40A H 0.7221 0.5031 0.7172 0.038 Uiso 1 1 calc R U . . .
C68 C 1.26480(17) 0.7422(3) 0.95627(13) 0.0313(7) Uani 1 1 d . . . . .
H68A H 1.2944 0.7434 0.9885 0.038 Uiso 1 1 calc R U . . .
C46 C 0.61510(17) 0.5415(2) 0.60634(12) 0.0295(7) Uani 1 1 d . . . . .
C33 C 0.74385(16) 0.7427(3) 0.47010(12) 0.0326(8) Uani 1 1 d . . . . .
C52 C 1.57567(16) 0.4380(3) 0.97986(12) 0.0306(7) Uani 1 1 d . . . . .
H52A H 1.6114 0.4117 1.0062 0.037 Uiso 1 1 calc R U . . .
C49 C 1.44315(18) 0.3337(3) 0.87160(12) 0.0325(8) Uani 1 1 d . . . . .
H49A H 1.4520 0.2579 0.8730 0.039 Uiso 1 1 calc R U . . .
C4 C 1.05887(16) 0.4759(3) 0.96425(12) 0.0328(8) Uani 1 1 d . . . . .
C59 C 1.51568(17) 0.8003(3) 0.82060(12) 0.0303(7) Uani 1 1 d . . . . .
C39 C 0.86825(17) 0.4838(3) 0.66789(12) 0.0302(7) Uani 1 1 d . . . . .
C15 C 0.92723(18) 0.7559(3) 0.73511(12) 0.0336(8) Uani 1 1 d . . . . .
H15B H 0.9000 0.8103 0.7155 0.040 Uiso 1 1 calc R U . . .
C47 C 1.37817(17) 0.4869(3) 0.83426(11) 0.0293(7) Uani 1 1 d . . . . .
H47A H 1.3413 0.5150 0.8092 0.035 Uiso 1 1 calc R U . . .
C65 C 1.17606(17) 0.7352(3) 0.86348(14) 0.0360(8) Uani 1 1 d . . . . .
H65A H 1.1456 0.7319 0.8316 0.043 Uiso 1 1 calc R U . . .
C17 C 0.75896(16) 0.6399(3) 0.80261(12) 0.0318(7) Uani 1 1 d . . . . .
H17B H 0.7312 0.6950 0.7838 0.038 Uiso 1 1 calc R U . . .
C48 C 1.39038(18) 0.3751(3) 0.83584(12) 0.0325(7) Uani 1 1 d . . . . .
H48A H 1.3622 0.3284 0.8122 0.039 Uiso 1 1 calc R U . . .
C24 C 0.77061(16) 0.7994(3) 0.63934(12) 0.0296(7) Uani 1 1 d . . . . .
H24A H 0.7727 0.7697 0.6705 0.036 Uiso 1 1 calc R U . . .
C1 C 0.98021(17) 0.3615(3) 0.88640(12) 0.0299(7) Uani 1 1 d . . . . .
H1A H 0.9524 0.3207 0.8601 0.036 Uiso 1 1 calc R U . . .
C18 C 0.72887(17) 0.5703(3) 0.83115(12) 0.0314(7) Uani 1 1 d . . . . .
C14 C 0.99108(18) 0.7383(3) 0.73285(12) 0.0339(8) Uani 1 1 d . . . . .
H14A H 1.0081 0.7818 0.7114 0.041 Uiso 1 1 calc R U . . .
C62 C 1.40265(18) 0.7814(3) 0.77923(12) 0.0336(8) Uani 1 1 d . . . . .
C34 C 0.74637(16) 0.8575(3) 0.46330(13) 0.0356(8) Uani 1 1 d . . . . .
H34A H 0.7413 0.8856 0.4314 0.043 Uiso 1 1 calc R U . . .
C63 C 1.26672(16) 0.7467(3) 0.82475(12) 0.0325(8) Uani 1 1 d . . . . .
H63A H 1.2322 0.7460 0.7946 0.039 Uiso 1 1 calc R U . . .
C6 C 0.98718(19) 0.6344(3) 0.93343(12) 0.0352(8) Uani 1 1 d . . . . .
C2 C 1.03364(18) 0.3091(3) 0.91978(13) 0.0357(8) Uani 1 1 d . . . . .
H2A H 1.0427 0.2347 0.9156 0.043 Uiso 1 1 calc R U . . .
C64 C 1.24609(16) 0.7394(3) 0.86890(12) 0.0298(7) Uani 1 1 d . . . . .
C67 C 1.19558(19) 0.7407(3) 0.94972(15) 0.0382(8) Uani 1 1 d . . . . .
H67A H 1.1787 0.7431 0.9775 0.046 Uiso 1 1 calc R U . . .
C35 C 0.75582(16) 0.9261(3) 0.50112(13) 0.0338(8) Uani 1 1 d . . . . .
H35A H 0.7578 1.0019 0.4955 0.041 Uiso 1 1 calc R U . . .
C3 C 1.07282(17) 0.3665(3) 0.95862(12) 0.0356(8) Uani 1 1 d . . . . .
H3B H 1.1094 0.3320 0.9817 0.043 Uiso 1 1 calc R U . . .
C45 C 0.54427(17) 0.5488(3) 0.58650(13) 0.0326(7) Uani 1 1 d . . . . .
H45A H 0.5257 0.5500 0.5520 0.039 Uiso 1 1 calc R U . . .
C44 C 0.50150(19) 0.5542(3) 0.61574(14) 0.0388(8) Uani 1 1 d . . . . .
H44A H 0.4541 0.5588 0.6011 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5950(2) 0.5428(3) 0.68714(14) 0.0385(8) Uani 1 1 d . . . . .
H42A H 0.6122 0.5407 0.7217 0.046 Uiso 1 1 calc R U . . .
C32 C 0.73527(18) 0.6672(3) 0.43172(13) 0.0394(9) Uani 1 1 d . . . . .
H32A H 0.7332 0.6914 0.3997 0.047 Uiso 1 1 calc R U . . .
C19 C 0.65975(17) 0.5885(3) 0.82774(13) 0.0361(8) Uani 1 1 d . . . . .
H19A H 0.6366 0.6469 0.8083 0.043 Uiso 1 1 calc R U . . .
C23 C 0.76357(17) 0.4843(3) 0.86020(12) 0.0340(8) Uani 1 1 d . . . . .
C20 C 0.62542(19) 0.5232(3) 0.85202(14) 0.0431(9) Uani 1 1 d . . . . .
H20A H 0.5793 0.5369 0.8500 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6593(2) 0.4370(3) 0.87951(14) 0.0430(9) Uani 1 1 d . . . . .
H21A H 0.6356 0.3904 0.8956 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5265(2) 0.5529(3) 0.66663(15) 0.0410(9) Uani 1 1 d . . . . .
H43A H 0.4967 0.5590 0.6867 0.049 Uiso 1 1 calc R U . . .
C66 C 1.15061(18) 0.7358(3) 0.90357(15) 0.0405(9) Uani 1 1 d . . . . .
H66A H 1.1032 0.7329 0.8995 0.049 Uiso 1 1 calc R U . . .
C22 C 0.72636(19) 0.4175(3) 0.88401(13) 0.0382(8) Uani 1 1 d . . . . .
H22A H 0.7483 0.3582 0.9034 0.046 Uiso 1 1 calc R U . . .
C38 C 0.93582(18) 0.4537(3) 0.69304(13) 0.0371(8) Uani 1 1 d . . . . .
H38A H 0.9468 0.4293 0.7260 0.044 Uiso 1 1 calc R U . . .
C12 C 1.09458(18) 0.5407(4) 1.00550(13) 0.0439(10) Uani 1 1 d . . . . .
H12A H 1.1302 0.5087 1.0303 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0246(2) 0.6954(3) 0.97381(14) 0.0435(9) Uani 1 1 d . . . . .
C36 C 0.90644(19) 0.5136(3) 0.60054(13) 0.0358(8) Uani 1 1 d . . . . .
C37 C 0.9835(2) 0.4604(3) 0.66942(14) 0.0434(9) Uani 1 1 d . . . . .
H37A H 1.0286 0.4418 0.6865 0.052 Uiso 1 1 calc R U . . .
C60 C 1.4871(2) 0.8206(4) 0.73938(14) 0.0498(10) Uani 1 1 d . . . . .
H60A H 1.4994 0.8348 0.7102 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7336(2) 0.5258(3) 0.48811(13) 0.0421(9) Uani 1 1 d . . . . .
H30A H 0.7293 0.4506 0.4939 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0788(2) 0.6444(4) 1.00973(14) 0.0471(10) Uani 1 1 d . . . . .
H11B H 1.1039 0.6852 1.0371 0.056 Uiso 1 1 calc R U . . .
C61 C 1.4217(2) 0.8020(4) 0.73565(13) 0.0479(10) Uani 1 1 d . . . . .
H61A H 1.3888 0.8026 0.7047 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7300(2) 0.5600(4) 0.44053(13) 0.0467(10) Uani 1 1 d . . . . .
H31A H 0.7239 0.5087 0.4148 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9149(3) 0.7766(3) 0.90399(16) 0.0543(12) Uani 1 1 d . . . . .
H7A H 0.8770 0.8055 0.8801 0.065 Uiso 1 1 calc R U . . .
C9 C 1.0037(3) 0.8029(4) 0.97742(17) 0.0604(14) Uani 1 1 d . . . . .
H9B H 1.0274 0.8473 1.0040 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9492(3) 0.8435(4) 0.94273(18) 0.0686(16) Uani 1 1 d . . . . .
H8A H 0.9349 0.9161 0.9448 0.082 Uiso 1 1 calc R U . . .
O5 O 0.59857(13) 0.3954(2) 0.49972(9) 0.0414(6) Uani 1 1 d . . . . .
O8 O 0.77018(13) 0.9094(2) 0.75161(9) 0.0426(6) Uani 1 1 d . . . . .
O6 O 0.87208(14) 0.3796(2) 0.78238(9) 0.0471(7) Uani 1 1 d . . . . .
O7 O 1.0834(2) 0.5905(4) 0.5967(3) 0.161(3) Uani 1 1 d . . . . .
H7C H 1.0466 0.5746 0.6032 0.242 Uiso 1 1 d R U . . .
H7D H 1.1130 0.5908 0.6243 0.242 Uiso 1 1 d R U . . .
H8D H 0.7955 0.9560 0.7697 0.242 Uiso 1 1 d R U . . .
H8C H 0.7898 0.8490 0.7593 0.242 Uiso 1 1 d R U . . .
H6D H 0.8437 0.3401 0.7906 0.242 Uiso 1 1 d R U . . .
H5C H 0.6107 0.4475 0.5198 0.242 Uiso 1 1 d R U . . .
H6C H 0.8487 0.4162 0.7577 0.242 Uiso 1 1 d R U . . .
H5D H 0.6116 0.3384 0.5157 0.242 Uiso 1 1 d R U . . .
O1W O 1.1981(5) 0.6822(8) 0.5864(3) 0.098(3) Uani 0.467(4) 1 d . . P . .
H1WA H 1.1689 0.6355 0.5721 0.146 Uiso 0.467(4) 1 d R U P . .
H1WB H 1.2232 0.6913 0.5676 0.146 Uiso 0.467(4) 1 d R U P . .
O1W' O 1.3391(3) 0.6859(4) 0.57845(18) 0.0455(14) Uani 0.533(4) 1 d . . P A 1
H1WC H 1.3718 0.6464 0.5759 0.068 Uiso 0.533(4) 1 d R U P A 1
H1WD H 1.3283 0.7236 0.5525 0.068 Uiso 0.533(4) 1 d R U P A 1
O9 O 0.67841(16) 0.9138(3) 0.80715(13) 0.0771(11) Uani 1 1 d . . . . .
H9C H 0.6402 0.8861 0.7927 0.116 Uiso 1 1 d R U . . .
H9D H 0.6992 0.9171 0.7853 0.116 Uiso 1 1 d R U . . .
H10A H 1.1493 0.6417 0.7071 0.116 Uiso 1 1 d R U . . .
H10B H 1.1142 0.6084 0.7379 0.116 Uiso 1 1 d R U . . .
O10 O 1.14505(14) 0.5890(2) 0.72512(12) 0.0550(8) Uani 1 1 d . . . . .
C70 C 1.3430(5) 0.5890(7) 0.6693(3) 0.059(3) Uani 0.467(4) 1 d D . P A 2
C70A H 1.3822 0.6369 0.6737 0.088 Uiso 0.467(4) 1 calc R U P A 2
C70B H 1.3294 0.5618 0.6356 0.088 Uiso 0.467(4) 1 calc R U P A 2
C70C H 1.3549 0.5277 0.6920 0.088 Uiso 0.467(4) 1 calc R U P A 2
O11 O 1.2917(3) 0.6443(5) 0.6782(2) 0.0511(17) Uani 0.467(4) 1 d D . P A 2
H11C H 1.3128 0.6707 0.7044 0.077 Uiso 0.467(4) 1 d R U P A 2
C70' C 1.2293(3) 0.7345(5) 0.6945(2) 0.0298(15) Uani 0.533(4) 1 d D . P A 1
C70D H 1.2543 0.8018 0.6936 0.045 Uiso 0.533(4) 1 calc R U P A 1
C70E H 1.2585 0.6721 0.6936 0.045 Uiso 0.533(4) 1 calc R U P A 1
C70F H 1.2153 0.7321 0.7246 0.045 Uiso 0.533(4) 1 calc R U P A 1
O11' O 1.1705(3) 0.7308(5) 0.6529(2) 0.0619(17) Uani 0.533(4) 1 d D . P A 1
H11F H 1.1636 0.7457 0.6235 0.093 Uiso 0.533(4) 1 d R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.8874 3.6899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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'
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
N18 Cu3 O3 92.28(11) . . ?
N18 Cu3 N14 173.03(11) . . ?
O3 Cu3 N14 86.57(9) . . ?
N18 Cu3 N16 80.47(11) . . ?
O3 Cu3 N16 161.08(10) . . ?
N14 Cu3 N16 102.67(10) . . ?
N18 Cu3 N13 94.85(11) . . ?
O3 Cu3 N13 102.36(9) . . ?
N14 Cu3 N13 78.71(10) . . ?
N16 Cu3 N13 95.69(10) . . ?
N12 Cu2 O2 91.94(11) . . ?
N12 Cu2 N8 178.40(12) . . ?
O2 Cu2 N8 86.93(10) . . ?
N12 Cu2 N10 80.41(11) . . ?
O2 Cu2 N10 162.76(10) . . ?
N8 Cu2 N10 100.98(11) . . ?
N12 Cu2 N7 100.47(10) . . ?
O2 Cu2 N7 99.12(9) . . ?
N8 Cu2 N7 78.61(10) . . ?
N10 Cu2 N7 97.46(10) . . ?
O1 Cu1 N6 92.73(11) . . ?
O1 Cu1 N1 87.59(11) . . ?
N6 Cu1 N1 171.62(11) . . ?
O1 Cu1 N4 165.42(11) . . ?
N6 Cu1 N4 79.84(11) . . ?
N1 Cu1 N4 101.59(10) . . ?
O1 Cu1 N2 103.38(11) . . ?
N6 Cu1 N2 94.80(12) . . ?
N1 Cu1 N2 77.00(11) . . ?
N4 Cu1 N2 89.82(10) . . ?
C69 O3 Cu3 126.8(2) . . ?
C46 O2 Cu2 126.6(2) . . ?
C56 N14 C57 118.4(3) . . ?
C56 N14 Cu3 125.2(2) . . ?
C57 N14 Cu3 116.3(2) . . ?
C23 O1 Cu1 126.6(2) . . ?
C13 N4 C16 115.5(3) . . ?
C13 N4 Cu1 136.7(2) . . ?
C16 N4 Cu1 107.7(2) . . ?
C40 N12 N11 116.4(3) . . ?
C40 N12 Cu2 126.3(2) . . ?
N11 N12 Cu2 117.2(2) . . ?
C47 N13 C58 118.4(3) . . ?
C47 N13 Cu3 132.0(2) . . ?
C58 N13 Cu3 109.5(2) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Cu1 122.8(2) . . ?
C5 N1 Cu1 118.2(2) . . ?
C63 N18 N17 116.8(3) . . ?
C63 N18 Cu3 126.6(2) . . ?
N17 N18 Cu3 116.4(2) . . ?
C24 N7 C28 118.2(3) . . ?
C24 N7 Cu2 132.8(2) . . ?
C28 N7 Cu2 109.0(2) . . ?
C59 N16 C62 115.5(3) . . ?
C59 N16 Cu3 136.4(2) . . ?
C62 N16 Cu3 108.1(2) . . ?
C13 N3 C14 114.1(3) . . ?
C36 N10 C39 114.5(3) . . ?
C36 N10 Cu2 137.5(2) . . ?
C39 N10 Cu2 108.0(2) . . ?
C39 N11 N12 112.5(3) . . ?
C16 N5 N6 112.0(3) . . ?
C17 N6 N5 115.9(3) . . ?
C17 N6 Cu1 126.4(2) . . ?
N5 N6 Cu1 117.4(2) . . ?
C30 N8 C29 118.4(3) . . ?
C30 N8 Cu2 125.0(2) . . ?
C29 N8 Cu2 116.5(2) . . ?
C62 N17 N18 112.1(3) . . ?
C59 N15 C60 113.7(3) . . ?
C7 N2 C6 118.1(4) . . ?
C7 N2 Cu1 133.0(3) . . ?
C6 N2 Cu1 108.8(2) . . ?
N5 C16 N4 122.2(3) . . ?
N5 C16 C15 119.6(3) . . ?
N4 C16 C15 118.2(3) . . ?
C36 N9 C37 114.2(3) . . ?
N13 C58 C50 123.2(3) . . ?
N13 C58 C57 117.2(3) . . ?
C50 C58 C57 119.6(3) . . ?
C58 C50 C49 116.8(3) . . ?
C58 C50 C51 119.5(3) . . ?
C49 C50 C51 123.6(3) . . ?
N14 C56 C55 123.0(3) . . ?
N14 C57 C53 122.2(3) . . ?
N14 C57 C58 118.3(3) . . ?
C53 C57 C58 119.5(3) . . ?
C55 C54 C53 119.9(3) . . ?
O3 C69 C64 124.6(3) . . ?
O3 C69 C68 118.3(3) . . ?
C64 C69 C68 117.1(3) . . ?
C52 C51 C50 120.8(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C27 C28 117.4(3) . . ?
C26 C27 C35 124.0(3) . . ?
C28 C27 C35 118.6(3) . . ?
C25 C26 C27 119.8(3) . . ?
N7 C28 C27 122.5(3) . . ?
N7 C28 C29 117.4(3) . . ?
C27 C28 C29 120.1(3) . . ?
N3 C13 N4 130.2(3) . . ?
N3 C13 Cl1 113.3(2) . . ?
N4 C13 Cl1 116.5(2) . . ?
N8 C29 C33 122.3(3) . . ?
N8 C29 C28 118.4(3) . . ?
C33 C29 C28 119.3(3) . . ?
C54 C55 C56 118.9(3) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 C40 117.7(3) . . ?
C46 C41 C40 122.8(3) . . ?
C54 C53 C57 117.5(3) . . ?
C54 C53 C52 123.4(3) . . ?
C57 C53 C52 119.1(3) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 118.6(3) . . ?
C4 C5 C6 119.5(3) . . ?
N12 C40 C41 125.2(3) . . ?
C67 C68 C69 121.4(3) . . ?
O2 C46 C45 119.2(3) . . ?
O2 C46 C41 123.7(3) . . ?
C45 C46 C41 117.1(3) . . ?
C29 C33 C32 117.4(3) . . ?
C29 C33 C34 119.2(3) . . ?
C32 C33 C34 123.3(3) . . ?
C51 C52 C53 121.5(3) . . ?
C48 C49 C50 119.7(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C12 123.6(3) . . ?
C5 C4 C12 118.8(4) . . ?
N15 C59 N16 129.9(3) . . ?
N15 C59 Cl3 113.7(3) . . ?
N16 C59 Cl3 116.4(2) . . ?
N11 C39 N10 121.9(3) . . ?
N11 C39 C38 119.1(3) . . ?
N10 C39 C38 119.0(3) . . ?
C14 C15 C16 119.1(3) . . ?
N13 C47 C48 122.4(3) . . ?
C66 C65 C64 121.5(3) . . ?
N6 C17 C18 125.3(3) . . ?
C49 C48 C47 119.4(3) . . ?
N7 C24 C25 123.3(3) . . ?
N1 C1 C2 122.6(3) . . ?
C23 C18 C19 119.6(3) . . ?
C23 C18 C17 123.6(3) . . ?
C19 C18 C17 116.8(3) . . ?
C15 C14 N3 123.0(3) . . ?
N17 C62 N16 121.9(3) . . ?
N17 C62 C61 119.7(3) . . ?
N16 C62 C61 118.4(3) . . ?
C35 C34 C33 121.2(3) . . ?
N18 C63 C64 125.1(3) . . ?
N2 C6 C10 123.0(4) . . ?
N2 C6 C5 117.3(3) . . ?
C10 C6 C5 119.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C65 C64 C69 120.2(3) . . ?
C65 C64 C63 116.7(3) . . ?
C69 C64 C63 123.0(3) . . ?
C66 C67 C68 121.3(4) . . ?
C34 C35 C27 121.6(3) . . ?
C2 C3 C4 119.8(3) . . ?
C44 C45 C46 121.8(3) . . ?
C45 C44 C43 121.1(3) . . ?
C43 C42 C41 121.9(3) . . ?
C31 C32 C33 120.0(3) . . ?
C20 C19 C18 121.3(4) . . ?
O1 C23 C18 124.3(3) . . ?
O1 C23 C22 118.0(3) . . ?
C18 C23 C22 117.6(3) . . ?
C19 C20 C21 118.9(3) . . ?
C22 C21 C20 121.5(4) . . ?
C42 C43 C44 118.6(4) . . ?
C67 C66 C65 118.6(3) . . ?
C21 C22 C23 121.1(4) . . ?
C37 C38 C39 118.8(3) . . ?
C11 C12 C4 121.5(4) . . ?
C9 C10 C6 116.9(4) . . ?
C9 C10 C11 123.7(4) . . ?
C6 C10 C11 119.3(4) . . ?
N9 C36 N10 130.4(3) . . ?
N9 C36 Cl2 112.0(3) . . ?
N10 C36 Cl2 117.6(3) . . ?
C38 C37 N9 123.0(3) . . ?
C61 C60 N15 124.0(3) . . ?
N8 C30 C31 122.7(4) . . ?
C12 C11 C10 121.2(4) . . ?
C60 C61 C62 118.4(4) . . ?
C32 C31 C30 119.2(4) . . ?
N2 C7 C8 122.9(5) . . ?
C8 C9 C10 119.9(4) . . ?
C9 C8 C7 119.1(4) . . ?
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
Cu3 N18 1.939(3) . ?
Cu3 O3 1.939(2) . ?
Cu3 N14 2.014(2) . ?
Cu3 N16 2.045(3) . ?
Cu3 N13 2.252(3) . ?
Cu2 N12 1.938(3) . ?
Cu2 O2 1.942(2) . ?
Cu2 N8 2.009(3) . ?
Cu2 N10 2.059(3) . ?
Cu2 N7 2.251(3) . ?
Cu1 O1 1.940(3) . ?
Cu1 N6 1.946(3) . ?
Cu1 N1 2.014(3) . ?
Cu1 N4 2.079(3) . ?
Cu1 N2 2.315(3) . ?
Cl1 C13 1.737(3) . ?
Cl3 C59 1.729(3) . ?
Cl2 C36 1.740(4) . ?
O3 C69 1.318(4) . ?
O2 C46 1.316(4) . ?
N14 C56 1.330(4) . ?
N14 C57 1.363(4) . ?
O1 C23 1.326(4) . ?
N4 C13 1.338(4) . ?
N4 C16 1.390(4) . ?
N12 C40 1.291(4) . ?
N12 N11 1.385(4) . ?
N13 C47 1.329(4) . ?
N13 C58 1.354(4) . ?
N1 C1 1.320(4) . ?
N1 C5 1.356(4) . ?
N18 C63 1.293(4) . ?
N18 N17 1.390(4) . ?
N7 C24 1.318(4) . ?
N7 C28 1.360(4) . ?
N16 C59 1.344(4) . ?
N16 C62 1.386(4) . ?
N3 C13 1.305(4) . ?
N3 C14 1.369(4) . ?
N10 C36 1.337(5) . ?
N10 C39 1.393(4) . ?
N11 C39 1.314(4) . ?
N5 C16 1.320(4) . ?
N5 N6 1.388(4) . ?
N6 C17 1.288(4) . ?
N8 C30 1.332(4) . ?
N8 C29 1.356(4) . ?
N17 C62 1.318(4) . ?
N15 C59 1.301(4) . ?
N15 C60 1.369(5) . ?
N2 C7 1.327(5) . ?
N2 C6 1.356(5) . ?
C16 C15 1.424(5) . ?
N9 C36 1.304(5) . ?
N9 C37 1.374(5) . ?
C58 C50 1.399(4) . ?
C58 C57 1.447(4) . ?
C50 C49 1.414(5) . ?
C50 C51 1.435(4) . ?
C56 C55 1.396(4) . ?
C57 C53 1.408(4) . ?
C54 C55 1.371(5) . ?
C54 C53 1.404(5) . ?
C69 C64 1.412(5) . ?
C69 C68 1.413(5) . ?
C51 C52 1.349(5) . ?
C25 C26 1.367(5) . ?
C25 C24 1.404(5) . ?
C27 C26 1.403(5) . ?
C27 C28 1.410(4) . ?
C27 C35 1.429(5) . ?
C28 C29 1.433(5) . ?
C29 C33 1.407(4) . ?
C41 C42 1.410(5) . ?
C41 C46 1.428(5) . ?
C41 C40 1.438(5) . ?
C53 C52 1.429(5) . ?
C5 C4 1.411(5) . ?
C5 C6 1.435(5) . ?
C68 C67 1.385(5) . ?
C46 C45 1.412(5) . ?
C33 C32 1.409(5) . ?
C33 C34 1.431(5) . ?
C49 C48 1.364(5) . ?
C4 C3 1.397(5) . ?
C4 C12 1.441(5) . ?
C39 C38 1.425(5) . ?
C15 C14 1.352(5) . ?
C47 C48 1.399(5) . ?
C65 C66 1.383(5) . ?
C65 C64 1.408(5) . ?
C17 C18 1.435(5) . ?
C1 C2 1.395(5) . ?
C18 C23 1.411(5) . ?
C18 C19 1.417(5) . ?
C62 C61 1.425(5) . ?
C34 C35 1.340(5) . ?
C63 C64 1.438(5) . ?
C6 C10 1.409(5) . ?
C2 C3 1.370(5) . ?
C67 C66 1.382(5) . ?
C45 C44 1.372(5) . ?
C44 C43 1.396(5) . ?
C42 C43 1.374(5) . ?
C32 C31 1.354(6) . ?
C19 C20 1.378(5) . ?
C23 C22 1.419(5) . ?
C20 C21 1.387(6) . ?
C21 C22 1.371(5) . ?
C38 C37 1.338(5) . ?
C12 C11 1.333(6) . ?
C10 C9 1.406(6) . ?
C10 C11 1.431(6) . ?
C60 C61 1.340(6) . ?
C30 C31 1.402(5) . ?
C7 C8 1.401(7) . ?
C9 C8 1.365(7) . ?
C70 O11 1.338(8) . ?
C70' O11' 1.441(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55A O2 0.95 2.58 3.515(4) 167.0 4_676
C68 H68A O1W' 0.95 2.62 3.502(6) 155.0 4_576
C15 H15B Cl1 0.95 2.91 3.583(3) 129.1 2_756
C1 H1A O6 0.95 2.47 3.179(4) 131.0 .
C2 H2A Cl2 0.95 2.83 3.650(4) 145.8 2_746
C45 H45A O5 0.95 2.66 3.335(4) 128.6 3_666
C22 H22A O1W 0.95 2.42 3.288(11) 152.5 2_746
C38 H38A O6 0.95 2.59 3.301(5) 131.9 .
C8 H8A O7 0.95 2.43 3.250(7) 144.2 2_756
O7 H7C N9 0.85 2.06 2.882(6) 163.6 .
O7 H7D O11' 0.85 2.12 2.676(8) 122.6 .
O8 H8D O10 0.85 2.03 2.782(4) 148.1 2_756
O8 H8C N5 0.85 2.00 2.844(4) 172.6 .
O6 H6D O11' 0.84 2.18 2.904(7) 143.9 2_746
O5 H5C O2 0.85 1.98 2.812(3) 165.5 .
O6 H6C N11 0.86 1.99 2.809(4) 159.2 .
O5 H5D O3 0.84 2.00 2.795(3) 156.8 2_746
O1W H1WA O7 0.85 2.14 2.707(10) 123.7 .
O1W H1WB O1W' 0.85 2.32 2.976(10) 134.2 .
O1W' H1WC O5 0.85 2.45 3.034(5) 126.4 3_766
O9 H9C N15 0.85 2.21 3.023(5) 158.9 1_455
O9 H9D O8 0.85 1.96 2.783(4) 162.3 .
O10 H10A O11' 0.85 2.04 2.857(7) 162.1 .
O10 H10B N3 0.85 2.06 2.904(4) 172.7 .
O11 H11C N17 0.82 2.32 3.106(7) 161.5 .
O11' H11F O1W 0.83 1.63 2.206(11) 124.4 .
