#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:53 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705752.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_7705752
loop_
_publ_author_name
'Ribeiro, Nádia'
'Bulut, Ipek'
'Cevatemre, Buse'
'Teixeira, Carlos'
'Yildizhan, Yasemin'
'André, Vânia'
'Adão, Pedro'
'Pessoa, João Costa'
'Acilan, Ceyda'
'Correia, Isabel'
_publ_section_title
;
 Cu(ii) and V(iv)O complexes with tri- or tetradentate ligands based on
 (2-hydroxybenzyl)-l-alanines reveal promising anticancer therapeutic
 potential.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              157
_journal_page_last               169
_journal_paper_doi               10.1039/d0dt03331f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C30 H37 Cl Cu N2 O3'
_chemical_formula_weight         572.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.453(6)
_cell_length_b                   10.493(2)
_cell_length_c                   20.097(4)
_cell_measurement_reflns_used    19065
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.814
_cell_volume                     6268(3)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2014)'
_computing_data_collection       'BRUKER SMART (Bruker, 2014)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Mercury 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19065
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_full    0.719
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                6843
_reflns_number_total             10806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03331f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705752.cif.
;
_cod_original_cell_volume        6268(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C30 H37 Cl1 Cu1 N2 O3'
_cod_database_code               7705752
_shelx_shelxl_version_number     2014/7
_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   0.793
_shelx_estimated_absorpt_t_max   0.953
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.52202(3) 0.36538(11) 0.43115(5) 0.0360(3) Uani 1 1 d . . . . .
Cu2 Cu 0.45628(3) 0.79281(11) 0.64499(5) 0.0350(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51999(8) 0.1693(2) 0.47181(13) 0.0514(7) Uani 1 1 d . . . . .
Cl2 Cl 0.44087(9) 0.7038(3) 0.73242(14) 0.0583(8) Uani 1 1 d . . . . .
O1 O 0.57868(19) 0.4538(6) 0.5379(3) 0.0379(15) Uani 1 1 d D . . . .
O2 O 0.4778(2) 0.4322(6) 0.4645(3) 0.0405(16) Uani 1 1 d . . . . .
O4 O 0.40147(19) 0.7195(6) 0.5313(3) 0.0383(15) Uani 1 1 d D . . . .
O3 O 0.42815(19) 0.5930(6) 0.4421(3) 0.0434(16) Uani 1 1 d . . . . .
O5 O 0.49800(19) 0.6612(6) 0.6419(3) 0.0436(16) Uani 1 1 d . . . . .
O6 O 0.55665(19) 0.6391(7) 0.6105(3) 0.0442(16) Uani 1 1 d . . . . .
C53 C 0.3041(3) 0.7574(9) 0.4581(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.4223(2) 0.9513(8) 0.6395(3) 0.0366(18) Uani 1 1 d . . . . .
C5 C 0.6172(3) 0.6884(8) 0.4416(4) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.6047 0.7509 0.4064 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3942(3) 0.6731(9) 0.2773(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.4858(2) 0.8987(7) 0.5915(3) 0.0335(18) Uani 1 1 d . . . . .
C52 C 0.6304(3) 0.9684(10) 0.7067(5) 0.044(3) Uani 1 1 d . . . . .
H52 H 0.6109 1.0195 0.7186 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3566(3) 1.0484(9) 0.4033(4) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.5620(2) 0.3308(7) 0.3787(4) 0.0369(18) Uani 1 1 d . . . . .
C33 C 0.3269(3) 0.9655(9) 0.4123(4) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.2965 0.9861 0.3903 0.046 Uiso 1 1 calc R U . . .
N1 N 0.5131(2) 0.5381(7) 0.3799(3) 0.0296(17) Uani 1 1 d . . . . .
C32 C 0.3387(3) 0.8506(9) 0.4524(4) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.4167(3) 0.9054(8) 0.4764(4) 0.029(2) Uani 1 1 d . . . . .
C47 C 0.6141(3) 0.8964(9) 0.6441(5) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.6758(3) 0.9649(10) 0.7521(5) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.6870 1.0181 0.7924 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5882(3) 0.4153(9) 0.2938(4) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.5877 0.4796 0.2616 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3645(3) 0.7500(11) 0.2897(5) 0.052(3) Uani 1 1 d . . . . .
H22 H 0.3750 0.8104 0.3266 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4022(3) 1.0150(9) 0.4350(4) 0.037(2) Uani 1 1 d . . . . .
H35 H 0.4232 1.0675 0.4280 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6940(3) 0.7516(9) 0.4472(5) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.6635(3) 0.6717(9) 0.4712(4) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.4546(3) 0.5270(10) 0.4264(5) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.4138(3) 1.1679(9) 0.6013(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.4251 1.2391 0.5866 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3173(3) 0.7399(12) 0.2469(6) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.2973 0.7965 0.2539 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3733(3) 1.1731(11) 0.6090(5) 0.051(3) Uani 1 1 d . . . . .
H41 H 0.3558 1.2465 0.5960 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4372(3) 1.0529(9) 0.6163(4) 0.034(2) Uani 1 1 d . . . . .
C46 C 0.5644(3) 0.9027(9) 0.5926(5) 0.042(2) Uani 1 1 d . . . . .
H46A H 0.5564 0.9906 0.5785 0.050 Uiso 1 1 calc R U . . .
H46B H 0.5599 0.8546 0.5490 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3771(3) 0.5794(10) 0.2226(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.3971 0.5262 0.2132 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3013(3) 0.6434(12) 0.1943(5) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.2706 0.6335 0.1678 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4662(2) 0.8757(9) 0.5119(4) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.4708 0.7871 0.5029 0.036 Uiso 1 1 calc R U . . .
H37B H 0.4819 0.9278 0.4898 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6749(3) 0.3971(11) 0.6075(5) 0.048(3) Uani 1 1 d . . . . .
C42 C 0.3589(3) 1.0687(10) 0.6362(5) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.3328 1.0724 0.6445 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6164(3) 0.3132(10) 0.3051(5) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.6344 0.3070 0.2792 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3854(3) 0.8251(9) 0.4860(4) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.4814(3) 1.0332(8) 0.6085(5) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.4824 1.0872 0.5700 0.043 Uiso 1 1 calc R U . . .
H38B H 0.5062 1.0567 0.6534 0.043 Uiso 1 1 calc R U . . .
C56 C 0.3089(3) 0.6270(9) 0.4278(6) 0.048(3) Uani 1 1 d . . . . .
H56A H 0.2870 0.5693 0.4316 0.073 Uiso 1 1 calc R U . . .
H56B H 0.3042 0.6358 0.3777 0.073 Uiso 1 1 calc R U . . .
H56C H 0.3386 0.5942 0.4550 0.073 Uiso 1 1 calc R U . . .
C55 C 0.2554(3) 0.8013(10) 0.4128(6) 0.052(3) Uani 1 1 d . . . . .
H55A H 0.2347 0.7405 0.4177 0.079 Uiso 1 1 calc R U . . .
H55B H 0.2505 0.8830 0.4298 0.079 Uiso 1 1 calc R U . . .
H55C H 0.2507 0.8078 0.3626 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6833(3) 0.7174(10) 0.3671(5) 0.055(3) Uani 1 1 d . . . . .
H30A H 0.7021 0.7666 0.3503 0.082 Uiso 1 1 calc R U . . .
H30B H 0.6888 0.6283 0.3635 0.082 Uiso 1 1 calc R U . . .
H30C H 0.6523 0.7361 0.3379 0.082 Uiso 1 1 calc R U . . .
C44 C 0.5298(3) 0.7073(9) 0.6243(4) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.6076(3) 0.5240(9) 0.5167(5) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.5333(3) 0.8507(9) 0.6256(4) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.5455 0.8770 0.6767 0.041 Uiso 1 1 calc R U . . .
C50 C 0.7042(3) 0.8837(11) 0.7378(5) 0.056(3) Uani 1 1 d . . . . .
H50 H 0.7345 0.8801 0.7690 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5896(3) 0.6161(9) 0.4623(4) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.5387(2) 0.6409(8) 0.4290(4) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.5284 0.6501 0.4678 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5328 0.7205 0.4022 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4637(3) 0.5535(9) 0.3570(4) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.4490 0.4856 0.3221 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4439(3) 0.6816(9) 0.3198(5) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.4503 0.7475 0.3565 0.051 Uiso 1 1 calc R U . . .
H16B H 0.4582 0.7057 0.2876 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6549(4) 0.2688(11) 0.5825(6) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.6592 0.2454 0.5396 0.101 Uiso 1 1 calc R U . . .
H26B H 0.6693 0.2073 0.6200 0.101 Uiso 1 1 calc R U . . .
H26C H 0.6233 0.2713 0.5717 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6806(3) 0.5767(9) 0.5237(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.7116 0.5636 0.5442 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5607(3) 0.4215(8) 0.3306(4) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.6848(4) 0.8920(10) 0.4538(7) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.7042 0.9426 0.4386 0.106 Uiso 1 1 calc R U . . .
H28B H 0.6540 0.9106 0.4236 0.106 Uiso 1 1 calc R U . . .
H28C H 0.6906 0.9114 0.5034 0.106 Uiso 1 1 calc R U . . .
C8 C 0.5264(3) 0.5250(8) 0.3170(4) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.5386 0.6051 0.3092 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5000 0.5053 0.2734 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5899(3) 0.2324(10) 0.3900(5) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.5903 0.1701 0.4231 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3842(3) 0.9606(11) 0.6503(4) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.3746 0.8901 0.6682 0.057 Uiso 1 1 calc R U . . .
C59 C 0.3502(4) 1.1532(13) 0.2882(6) 0.079(4) Uani 1 1 d . . . . .
H59A H 0.3411 1.2294 0.2595 0.118 Uiso 1 1 calc R U . . .
H59B H 0.3816 1.1380 0.3006 0.118 Uiso 1 1 calc R U . . .
H59C H 0.3330 1.0823 0.2609 0.118 Uiso 1 1 calc R U . . .
C29 C 0.7442(3) 0.7270(10) 0.4907(5) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.7614 0.7804 0.4727 0.082 Uiso 1 1 calc R U . . .
H29B H 0.7518 0.7458 0.5410 0.082 Uiso 1 1 calc R U . . .
H29C H 0.7508 0.6392 0.4857 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6538(3) 0.5002(9) 0.5468(4) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.3420(3) 1.1694(10) 0.3589(5) 0.045(3) Uani 1 1 d . . . . .
C49 C 0.6880(3) 0.8079(11) 0.6775(6) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.7074 0.7537 0.6674 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3307(3) 0.5646(12) 0.1820(5) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.3202 0.5012 0.1468 0.076 Uiso 1 1 calc R U . . .
C24 C 0.6687(3) 0.4385(12) 0.6764(5) 0.068(4) Uani 1 1 d . . . . .
H24A H 0.6819 0.5211 0.6913 0.101 Uiso 1 1 calc R U . . .
H24B H 0.6372 0.4420 0.6663 0.101 Uiso 1 1 calc R U . . .
H24C H 0.6832 0.3781 0.7146 0.101 Uiso 1 1 calc R U . . .
C60 C 0.2920(3) 1.2000(11) 0.3356(6) 0.058(3) Uani 1 1 d . . . . .
H60A H 0.2849 1.2774 0.3078 0.087 Uiso 1 1 calc R U . . .
H60B H 0.2742 1.1315 0.3065 0.087 Uiso 1 1 calc R U . . .
H60C H 0.2856 1.2104 0.3779 0.087 Uiso 1 1 calc R U . . .
C54 C 0.3093(3) 0.7415(10) 0.5368(6) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.2871 0.6825 0.5385 0.081 Uiso 1 1 calc R U . . .
H54B H 0.3388 0.7095 0.5657 0.081 Uiso 1 1 calc R U . . .
H54C H 0.3052 0.8225 0.5555 0.081 Uiso 1 1 calc R U . . .
C25 C 0.7260(3) 0.3863(12) 0.6292(6) 0.072(4) Uani 1 1 d . . . . .
H25A H 0.7398 0.4678 0.6456 0.108 Uiso 1 1 calc R U . . .
H25B H 0.7384 0.3250 0.6675 0.108 Uiso 1 1 calc R U . . .
H25C H 0.7316 0.3595 0.5879 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6184(3) 0.2187(10) 0.3546(6) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.6380 0.1499 0.3635 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6431(3) 0.8114(11) 0.6317(6) 0.063(3) Uani 1 1 d . . . . .
H48 H 0.6320 0.7564 0.5921 0.075 Uiso 1 1 calc R U . . .
C58 C 0.3689(4) 1.2848(11) 0.4009(7) 0.087(4) Uani 1 1 d . . . . .
H58A H 0.3590 1.3599 0.3714 0.131 Uiso 1 1 calc R U . . .
H58B H 0.3642 1.2953 0.4448 0.131 Uiso 1 1 calc R U . . .
H58C H 0.4003 1.2713 0.4126 0.131 Uiso 1 1 calc R U . . .
H3O H 0.560(3) 0.479(11) 0.559(6) 0.10(4) Uiso 1 1 d D . . . .
H4O H 0.407(3) 0.664(7) 0.503(4) 0.06(3) Uiso 1 1 d D . . . .
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Cu1 N2 165.9(3) . . ?
O2 Cu1 N1 83.0(3) . . ?
N2 Cu1 N1 83.5(3) . . ?
O2 Cu1 Cl1 94.1(2) . . ?
N2 Cu1 Cl1 98.4(2) . . ?
N1 Cu1 Cl1 169.9(2) . . ?
O2 Cu1 O1 87.6(2) . . ?
N2 Cu1 O1 96.7(2) . . ?
N1 Cu1 O1 90.6(2) . . ?
Cl1 Cu1 O1 98.93(17) . . ?
O5 Cu2 N4 166.7(3) . . ?
O5 Cu2 N3 83.6(3) . . ?
N4 Cu2 N3 83.2(3) . . ?
O5 Cu2 Cl2 96.2(2) . . ?
N4 Cu2 Cl2 95.7(2) . . ?
N3 Cu2 Cl2 162.4(2) . . ?
O5 Cu2 O4 90.1(2) . . ?
N4 Cu2 O4 91.9(3) . . ?
N3 Cu2 O4 89.9(2) . . ?
Cl2 Cu2 O4 107.68(16) . . ?
C1 O1 Cu1 107.6(5) . . ?
C1 O1 H3O 131(8) . . ?
Cu1 O1 H3O 97(8) . . ?
C14 O2 Cu1 114.0(5) . . ?
C31 O4 Cu2 108.0(5) . . ?
C31 O4 H4O 103(6) . . ?
Cu2 O4 H4O 124(6) . . ?
C44 O5 Cu2 112.3(6) . . ?
C32 C53 C56 110.2(7) . . ?
C32 C53 C54 111.5(7) . . ?
C56 C53 C54 109.1(8) . . ?
C32 C53 C55 112.0(8) . . ?
C56 C53 C55 106.1(8) . . ?
C54 C53 C55 107.7(7) . . ?
C39 N4 C43 119.1(8) . . ?
C39 N4 Cu2 114.9(5) . . ?
C43 N4 Cu2 125.7(7) . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C22 C17 C18 118.1(8) . . ?
C22 C17 C16 122.9(9) . . ?
C18 C17 C16 118.9(8) . . ?
C38 N3 C37 111.4(6) . . ?
C38 N3 C45 113.2(7) . . ?
C37 N3 C45 110.9(6) . . ?
C38 N3 Cu2 106.9(5) . . ?
C37 N3 Cu2 113.0(5) . . ?
C45 N3 Cu2 100.9(5) . . ?
C47 C52 C51 120.2(9) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C33 C34 C35 117.1(8) . . ?
C33 C34 C57 122.8(8) . . ?
C35 C34 C57 120.0(8) . . ?
C13 N2 C9 119.6(7) . . ?
C13 N2 Cu1 126.2(6) . . ?
C9 N2 Cu1 114.2(6) . . ?
C34 C33 C32 125.0(7) . . ?
C34 C33 H33 117.5 . . ?
C32 C33 H33 117.5 . . ?
C7 N1 C15 112.1(6) . . ?
C7 N1 C8 110.8(6) . . ?
C15 N1 C8 112.8(6) . . ?
C7 N1 Cu1 112.6(5) . . ?
C15 N1 Cu1 99.8(5) . . ?
C8 N1 Cu1 108.2(5) . . ?
C31 C32 C33 115.3(8) . . ?
C31 C32 C53 121.5(8) . . ?
C33 C32 C53 123.2(7) . . ?
C35 C36 C31 119.7(7) . . ?
C35 C36 C37 119.7(7) . . ?
C31 C36 C37 120.6(7) . . ?
C52 C47 C48 118.5(8) . . ?
C52 C47 C46 120.6(8) . . ?
C48 C47 C46 120.8(8) . . ?
C50 C51 C52 120.4(9) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C17 C22 C21 121.1(10) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C36 C35 C34 121.5(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C4 C27 C28 109.4(7) . . ?
C4 C27 C29 114.0(8) . . ?
C28 C27 C29 108.3(8) . . ?
C4 C27 C30 107.5(7) . . ?
C28 C27 C30 110.2(8) . . ?
C29 C27 C30 107.4(7) . . ?
C5 C4 C3 116.8(8) . . ?
C5 C4 C27 121.8(8) . . ?
C3 C4 C27 121.5(8) . . ?
O3 C14 O2 125.2(8) . . ?
O3 C14 C15 121.7(8) . . ?
O2 C14 C15 113.1(7) . . ?
C41 C40 C39 118.0(9) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C20 C21 C22 119.3(10) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C42 C41 C40 119.8(9) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C39 C40 121.8(8) . . ?
N4 C39 C38 114.7(8) . . ?
C40 C39 C38 123.4(8) . . ?
C45 C46 C47 113.3(7) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C19 C18 C17 121.6(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C19 C20 C21 120.2(10) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N3 C37 C36 113.1(6) . . ?
N3 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
N3 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C26 C23 C24 111.2(9) . . ?
C26 C23 C25 107.7(9) . . ?
C24 C23 C25 106.3(8) . . ?
C26 C23 C2 111.4(8) . . ?
C24 C23 C2 109.3(8) . . ?
C25 C23 C2 110.8(8) . . ?
C43 C42 C41 118.1(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C36 C31 O4 117.9(7) . . ?
C36 C31 C32 121.4(8) . . ?
O4 C31 C32 120.7(7) . . ?
N3 C38 C39 109.8(7) . . ?
N3 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
N3 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C44 O5 123.2(9) . . ?
O6 C44 C45 121.7(8) . . ?
O5 C44 C45 115.1(7) . . ?
O1 C1 C2 120.9(8) . . ?
O1 C1 C6 119.0(7) . . ?
C2 C1 C6 120.0(8) . . ?
N3 C45 C44 105.8(7) . . ?
N3 C45 C46 114.9(7) . . ?
C44 C45 C46 114.2(7) . . ?
N3 C45 H45 107.2 . . ?
C44 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C49 C50 C51 119.7(9) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C5 C6 C1 120.3(7) . . ?
C5 C6 C7 119.8(8) . . ?
C1 C6 C7 119.7(7) . . ?
N1 C7 C6 112.8(7) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C15 C16 115.6(7) . . ?
N1 C15 C14 105.7(6) . . ?
C16 C15 C14 113.3(7) . . ?
N1 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C14 C15 H15 107.3 . . ?
C17 C16 C15 111.7(8) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C3 C2 123.4(8) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N2 C9 C10 121.0(8) . . ?
N2 C9 C8 116.7(7) . . ?
C10 C9 C8 122.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C8 C9 110.9(6) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
N2 C13 C12 122.9(9) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N4 C43 C42 122.9(10) . . ?
N4 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C2 C1 117.3(8) . . ?
C3 C2 C23 121.4(8) . . ?
C1 C2 C23 121.2(8) . . ?
C34 C57 C60 113.4(8) . . ?
C34 C57 C58 111.3(8) . . ?
C60 C57 C58 107.5(9) . . ?
C34 C57 C59 108.6(8) . . ?
C60 C57 C59 107.0(7) . . ?
C58 C57 C59 108.8(10) . . ?
C50 C49 C48 120.4(10) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C20 C19 C18 119.6(11) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C12 C11 116.5(9) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
C49 C48 C47 120.5(10) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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
Cu1 O2 1.942(5) . ?
Cu1 N2 2.006(7) . ?
Cu1 N1 2.046(7) . ?
Cu1 Cl1 2.224(3) . ?
Cu1 O1 2.383(6) . ?
Cu2 O5 1.953(6) . ?
Cu2 N4 1.974(7) . ?
Cu2 N3 2.034(7) . ?
Cu2 Cl2 2.217(2) . ?
Cu2 O4 2.390(6) . ?
O1 C1 1.388(10) . ?
O1 H3O 0.91(3) . ?
O2 C14 1.296(10) . ?
O4 C31 1.396(10) . ?
O4 H4O 0.89(3) . ?
O3 C14 1.239(10) . ?
O5 C44 1.310(10) . ?
O6 C44 1.241(9) . ?
C53 C32 1.529(12) . ?
C53 C56 1.531(12) . ?
C53 C54 1.531(13) . ?
C53 C55 1.544(12) . ?
N4 C39 1.331(11) . ?
N4 C43 1.342(10) . ?
C5 C6 1.360(11) . ?
C5 C4 1.386(11) . ?
C5 H5 0.9300 . ?
C17 C22 1.356(12) . ?
C17 C18 1.413(13) . ?
C17 C16 1.493(11) . ?
N3 C38 1.473(10) . ?
N3 C37 1.484(10) . ?
N3 C45 1.499(9) . ?
C52 C47 1.377(12) . ?
C52 C51 1.389(12) . ?
C52 H52 0.9300 . ?
C34 C33 1.363(11) . ?
C34 C35 1.399(11) . ?
C34 C57 1.515(13) . ?
N2 C13 1.332(11) . ?
N2 C9 1.345(10) . ?
C33 C32 1.415(12) . ?
C33 H33 0.9300 . ?
N1 C7 1.474(10) . ?
N1 C15 1.486(9) . ?
N1 C8 1.498(9) . ?
C32 C31 1.414(10) . ?
C36 C35 1.387(12) . ?
C36 C31 1.391(11) . ?
C36 C37 1.505(10) . ?
C47 C48 1.389(12) . ?
C47 C46 1.529(11) . ?
C51 C50 1.367(13) . ?
C51 H51 0.9300 . ?
C10 C11 1.367(12) . ?
C10 C9 1.368(11) . ?
C10 H10 0.9300 . ?
C22 C21 1.429(13) . ?
C22 H22 0.9300 . ?
C35 H35 0.9300 . ?
C27 C4 1.516(12) . ?
C27 C28 1.519(12) . ?
C27 C29 1.529(12) . ?
C27 C30 1.546(12) . ?
C4 C3 1.394(12) . ?
C14 C15 1.562(11) . ?
C40 C41 1.386(12) . ?
C40 C39 1.392(12) . ?
C40 H40 0.9300 . ?
C21 C20 1.404(15) . ?
C21 H21 0.9300 . ?
C41 C42 1.386(14) . ?
C41 H41 0.9300 . ?
C39 C38 1.519(10) . ?
C46 C45 1.515(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C18 C19 1.404(13) . ?
C18 H18 0.9300 . ?
C20 C19 1.359(14) . ?
C20 H20 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C23 C26 1.491(14) . ?
C23 C24 1.540(13) . ?
C23 C25 1.538(12) . ?
C23 C2 1.568(13) . ?
C42 C43 1.361(13) . ?
C42 H42 0.9300 . ?
C11 C12 1.386(13) . ?
C11 H11 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C44 C45 1.508(12) . ?
C1 C2 1.396(11) . ?
C1 C6 1.400(12) . ?
C45 H45 0.9800 . ?
C50 C49 1.365(13) . ?
C50 H50 0.9300 . ?
C6 C7 1.536(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 C16 1.548(12) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 C2 1.394(12) . ?
C3 H3 0.9300 . ?
C9 C8 1.501(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C12 1.381(13) . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C59 C57 1.555(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C57 C60 1.532(12) . ?
C57 C58 1.532(14) . ?
C49 C48 1.377(13) . ?
C49 H49 0.9300 . ?
C19 H19 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12 0.9300 . ?
C48 H48 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
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 0.533 -0.145 0.270 148 63 ' '
2 0.533 0.145 0.770 148 62 ' '
3 0.913 0.034 0.086 29 8 ' '
4 0.913 -0.034 0.586 29 9 ' '
5 0.736 0.082 0.623 21 3 ' '
6 0.034 0.361 0.273 145 58 ' '
7 0.236 0.417 0.123 21 3 ' '
8 0.034 0.638 0.773 144 58 ' '
9 0.406 0.471 0.580 25 4 ' '
10 0.406 0.528 0.080 26 4 ' '
11 0.236 0.582 0.623 21 3 ' '
12 0.736 0.917 0.123 21 3 ' '
