#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:11:14 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061737.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_7061737
loop_
_publ_author_name
'Shaikh, Sabiha A.'
'Bhat, Satish S.'
'Revankar, Vidyanand K.'
'S., Naveen'
'Kumara, Karthik'
'Lokanath, N. K.'
'Butcher, Ray J.'
'Kumbar, Vijay'
'Bhat, Kishore'
_publ_section_title
;
 Copper(i) complexes with quinolone appended 1,8-naphthalimide conjugates:
 structural characterization, DNA and protein binding and cytotoxicity
 studies
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16801
_journal_page_last               16812
_journal_paper_doi               10.1039/D2NJ02655D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C48 H34 Cu N6 O4, Cl, 2(H2 O)'
_chemical_formula_sum            'C48 H38 Cl Cu N6 O6'
_chemical_formula_weight         893.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.689(7)
_cell_angle_beta                 105.662(7)
_cell_angle_gamma                115.044(8)
_cell_formula_units_Z            2
_cell_length_a                   12.095(3)
_cell_length_b                   13.465(3)
_cell_length_c                   15.685(3)
_cell_measurement_reflns_used    10988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.089
_cell_volume                     2092.7(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Apex 2 (Bruker 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10983
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0678
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4675
_reflns_number_total             8640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02655d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7061736--7061739.cif.'
_cod_database_code               7061737
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.297 with sigma of 0.02
 O2W-H2WB = O2W-H2WA
 0.82 with sigma of 0.02
 H2WB-H2WA
 1.297 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 20 electrons were 
found in a volume of 100Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.34905(4) 0.53775(4) 0.20420(3) 0.04582(16) Uani 1 1 d . . . . .
O1 O 0.4766(3) 0.6754(3) 0.5141(2) 0.0798(10) Uani 1 1 d . . . . .
O2 O 0.2449(3) 0.7760(3) 0.30337(17) 0.0659(9) Uani 1 1 d . . . . .
O3 O 0.1819(3) 0.2157(3) 0.26014(18) 0.0641(8) Uani 1 1 d . . . . .
O4 O 0.4174(3) 0.2904(3) 0.0772(2) 0.0879(11) Uani 1 1 d . . . . .
N1 N 0.1939(2) 0.4558(2) 0.07778(17) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.1990(3) 0.4962(3) 0.25140(18) 0.0435(8) Uani 1 1 d . . . . .
N3 N 0.5131(3) 0.6934(3) 0.23408(18) 0.0376(7) Uani 1 1 d . . . . .
N4 N 0.4871(3) 0.5112(3) 0.28788(19) 0.0443(8) Uani 1 1 d . . . . .
N5 N 0.3000(3) 0.2559(3) 0.1693(2) 0.0494(8) Uani 1 1 d . . . . .
N6 N 0.3595(3) 0.7262(3) 0.41100(18) 0.0426(8) Uani 1 1 d . . . . .
C1 C 0.1938(3) 0.4476(3) -0.0108(2) 0.0366(8) Uani 1 1 d . . . . .
C2 C 0.3140(3) 0.4895(3) -0.0224(2) 0.0457(10) Uani 1 1 d . . . . .
H2 H 0.394999 0.523638 0.030854 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3154(4) 0.4815(3) -0.1103(3) 0.0526(11) Uani 1 1 d . . . . .
H3 H 0.397333 0.510208 -0.117899 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1959(4) 0.4309(4) -0.1896(3) 0.0546(11) Uani 1 1 d . . . . .
H4 H 0.198287 0.426191 -0.250169 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0784(4) 0.3891(3) -0.1810(2) 0.0508(10) Uani 1 1 d . . . . .
H5 H -0.001037 0.355532 -0.235427 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0722(3) 0.3946(3) -0.0918(2) 0.0375(8) Uani 1 1 d . . . . .
C7 C -0.0468(3) 0.3500(3) -0.0781(2) 0.0441(10) Uani 1 1 d . . . . .
H7 H -0.129084 0.312046 -0.130744 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0452(3) 0.3607(3) 0.0103(2) 0.0412(9) Uani 1 1 d . . . . .
H8 H -0.125712 0.331781 0.019876 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0773(3) 0.4150(3) 0.0873(2) 0.0335(8) Uani 1 1 d . . . . .
C10 C 0.0853(3) 0.4320(3) 0.1840(2) 0.0423(9) Uani 1 1 d . . . . .
H10 H 0.007669 0.396092 0.196393 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2076(4) 0.5090(4) 0.3488(2) 0.0579(12) Uani 1 1 d . . . . .
H11A H 0.278888 0.495495 0.382566 0.069 Uiso 1 1 calc R U . . .
H11B H 0.122988 0.448618 0.347021 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2352(4) 0.6278(4) 0.4028(2) 0.0541(11) Uani 1 1 d . . . . .
H12A H 0.160361 0.638545 0.371249 0.065 Uiso 1 1 calc R U . . .
H12B H 0.238752 0.630076 0.466966 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4781(4) 0.7450(4) 0.4747(2) 0.0500(10) Uani 1 1 d . . . . .
C14 C 0.6014(4) 0.8527(4) 0.4932(2) 0.0500(11) Uani 1 1 d . . . . .
C15 C 0.7206(4) 0.8738(4) 0.5546(3) 0.0627(13) Uani 1 1 d . . . . .
H15 H 0.723359 0.818130 0.583199 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8373(4) 0.9760(5) 0.5751(3) 0.0799(16) Uani 1 1 d . . . . .
H16 H 0.919616 0.988438 0.615698 0.096 Uiso 1 1 calc R U . . .
C17 C 0.8339(4) 1.0579(5) 0.5373(3) 0.0757(16) Uani 1 1 d . . . . .
H17 H 0.913724 1.128905 0.554315 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7131(4) 1.0396(4) 0.4727(3) 0.0566(12) Uani 1 1 d . . . . .
C19 C 0.7046(5) 1.1193(4) 0.4296(3) 0.0662(13) Uani 1 1 d . . . . .
H19 H 0.782439 1.191130 0.444573 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5876(5) 1.0965(4) 0.3670(3) 0.0662(12) Uani 1 1 d . . . . .
H20 H 0.584614 1.152172 0.338529 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4700(4) 0.9908(4) 0.3435(3) 0.0557(11) Uani 1 1 d . . . . .
H21 H 0.388471 0.975649 0.299258 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4733(3) 0.9102(3) 0.3844(2) 0.0434(9) Uani 1 1 d . . . . .
C23 C 0.3514(3) 0.8016(3) 0.3624(2) 0.0417(9) Uani 1 1 d . . . . .
C24 C 0.5964(4) 0.9345(3) 0.4508(2) 0.0433(9) Uani 1 1 d . . . . .
C25 C 0.5280(3) 0.7830(3) 0.2007(2) 0.0372(8) Uani 1 1 d . . . . .
C26 C 0.4181(4) 0.7708(4) 0.1292(3) 0.0503(10) Uani 1 1 d . . . . .
H26 H 0.334572 0.701389 0.106147 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4306(4) 0.8574(4) 0.0931(3) 0.0592(11) Uani 1 1 d . . . . .
H27 H 0.356785 0.846380 0.043010 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5502(4) 0.9619(4) 0.1287(3) 0.0614(11) Uani 1 1 d . . . . .
H28 H 0.556408 1.022855 0.104442 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6583(4) 0.9776(4) 0.1979(3) 0.0556(11) Uani 1 1 d . . . . .
H29 H 0.739387 1.049445 0.221685 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6512(3) 0.8878(3) 0.2350(2) 0.0423(9) Uani 1 1 d . . . . .
C31 C 0.7599(4) 0.8969(4) 0.3055(3) 0.0502(10) Uani 1 1 d . . . . .
H31 H 0.843210 0.967066 0.332036 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7451(3) 0.8058(3) 0.3350(2) 0.0472(10) Uani 1 1 d . . . . .
H32 H 0.818645 0.810347 0.380823 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6211(3) 0.7049(3) 0.2979(2) 0.0406(9) Uani 1 1 d . . . . .
C34 C 0.6002(3) 0.6052(4) 0.3284(2) 0.0472(10) Uani 1 1 d . . . . .
H34 H 0.669708 0.609597 0.377907 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4665(4) 0.4157(3) 0.3250(3) 0.0562(11) Uani 1 1 d . . . . .
H35A H 0.398927 0.404429 0.352267 0.067 Uiso 1 1 calc R U . . .
H35B H 0.550325 0.438713 0.376820 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4223(4) 0.3004(4) 0.2529(3) 0.0609(12) Uani 1 1 d . . . . .
H36A H 0.494780 0.309333 0.231492 0.073 Uiso 1 1 calc R U . . .
H36B H 0.408506 0.241177 0.284164 0.073 Uiso 1 1 calc R U . . .
C37 C 0.1799(4) 0.2109(3) 0.1805(3) 0.0462(9) Uani 1 1 d . . . . .
C38 C 0.0570(4) 0.1575(3) 0.0970(2) 0.0443(9) Uani 1 1 d . . . . .
C39 C -0.0640(4) 0.1121(3) 0.1042(3) 0.0478(10) Uani 1 1 d . . . . .
H39 H -0.067758 0.117627 0.164468 0.057 Uiso 1 1 calc R U . . .
C40 C -0.1821(4) 0.0577(3) 0.0237(3) 0.0539(11) Uani 1 1 d . . . . .
H40 H -0.264975 0.025919 0.029938 0.065 Uiso 1 1 calc R U . . .
C41 C -0.1786(4) 0.0501(3) -0.0632(3) 0.0513(10) Uani 1 1 d . . . . .
H41 H -0.259464 0.012704 -0.117079 0.062 Uiso 1 1 calc R U . . .
C42 C -0.0566(4) 0.0970(3) -0.0747(3) 0.0454(9) Uani 1 1 d . . . . .
C43 C -0.0474(4) 0.0932(4) -0.1626(3) 0.0569(11) Uani 1 1 d . . . . .
H43 H -0.126183 0.058189 -0.217762 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0712(5) 0.1382(4) -0.1701(3) 0.0647(12) Uani 1 1 d . . . . .
H44 H 0.074999 0.134516 -0.230228 0.078 Uiso 1 1 calc R U . . .
C45 C 0.1883(4) 0.1903(4) -0.0900(3) 0.0582(11) Uani 1 1 d . . . . .
H45 H 0.271274 0.221467 -0.096013 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1845(4) 0.1967(3) -0.0027(3) 0.0451(9) Uani 1 1 d . . . . .
C47 C 0.3101(4) 0.2519(4) 0.0811(3) 0.0557(11) Uani 1 1 d . . . . .
C48 C 0.0629(4) 0.1516(3) 0.0069(2) 0.0410(9) Uani 1 1 d . . . . .
Cl1 Cl 0.91927(13) 0.63726(14) 0.46013(9) 0.0986(5) Uani 1 1 d . . . . .
O1W O -0.0048(4) 0.1751(4) 0.3486(3) 0.1112(14) Uani 1 1 d D . . . .
H1WA H 0.040(5) 0.214(4) 0.324(3) 0.167 Uiso 1 1 d D U . . .
H1WB H 0.031(5) 0.216(4) 0.4050(14) 0.167 Uiso 1 1 d D U . . .
O2W O 0.8654(6) 0.3847(5) 0.3683(4) 0.171(2) Uani 1 1 d D . . . .
H2WA H 0.817(4) 0.411(4) 0.366(5) 0.257 Uiso 1 1 d D U . . .
H2WB H 0.838(6) 0.339(5) 0.313(2) 0.257 Uiso 1 1 d D 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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N2 81.48(11) . . ?
N1 Cu1 N3 122.30(11) . . ?
N1 Cu1 N4 139.95(12) . . ?
N3 Cu1 N2 131.32(11) . . ?
N4 Cu1 N2 107.40(12) . . ?
N4 Cu1 N3 81.64(12) . . ?
C1 N1 Cu1 129.3(2) . . ?
C9 N1 Cu1 111.9(2) . . ?
C9 N1 C1 118.5(3) . . ?
C10 N2 Cu1 111.9(2) . . ?
C10 N2 C11 118.3(3) . . ?
C11 N2 Cu1 128.3(2) . . ?
C25 N3 Cu1 130.9(2) . . ?
C33 N3 Cu1 111.3(2) . . ?
C33 N3 C25 117.8(3) . . ?
C34 N4 Cu1 111.1(3) . . ?
C34 N4 C35 117.9(3) . . ?
C35 N4 Cu1 128.6(2) . . ?
C37 N5 C36 117.9(3) . . ?
C37 N5 C47 123.6(3) . . ?
C47 N5 C36 118.2(3) . . ?
C13 N6 C12 117.4(3) . . ?
C13 N6 C23 123.7(3) . . ?
C23 N6 C12 118.5(3) . . ?
N1 C1 C2 119.5(3) . . ?
N1 C1 C6 121.1(3) . . ?
C2 C1 C6 119.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.5(3) . . ?
C7 C6 C1 118.0(3) . . ?
C7 C6 C5 123.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 123.0(3) . . ?
N1 C9 C10 115.5(3) . . ?
C8 C9 C10 121.5(3) . . ?
N2 C10 C9 118.4(3) . . ?
N2 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N6 C12 C11 114.5(3) . . ?
N6 C12 H12A 108.6 . . ?
N6 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O1 C13 N6 119.7(4) . . ?
O1 C13 C14 122.7(4) . . ?
N6 C13 C14 117.6(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 C24 120.1(4) . . ?
C24 C14 C13 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 123.7(4) . . ?
C19 C18 C24 118.6(4) . . ?
C24 C18 C17 117.8(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 C24 119.3(4) . . ?
C24 C22 C23 120.2(4) . . ?
O2 C23 N6 120.1(4) . . ?
O2 C23 C22 121.9(4) . . ?
N6 C23 C22 117.9(3) . . ?
C14 C24 C18 120.0(4) . . ?
C14 C24 C22 119.9(4) . . ?
C18 C24 C22 120.1(4) . . ?
N3 C25 C26 119.3(3) . . ?
N3 C25 C30 121.9(3) . . ?
C26 C25 C30 118.8(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.6(3) . . ?
C31 C30 C25 117.6(4) . . ?
C31 C30 C29 123.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
N3 C33 C32 123.2(4) . . ?
N3 C33 C34 115.3(3) . . ?
C32 C33 C34 121.4(3) . . ?
N4 C34 C33 119.5(3) . . ?
N4 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
N4 C35 C36 114.6(3) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N5 C36 C35 115.2(3) . . ?
N5 C36 H36A 108.5 . . ?
N5 C36 H36B 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O3 C37 N5 118.4(3) . . ?
O3 C37 C38 123.0(3) . . ?
N5 C37 C38 118.6(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 C48 119.6(3) . . ?
C48 C38 C37 119.5(3) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C48 118.3(3) . . ?
C43 C42 C41 123.4(4) . . ?
C43 C42 C48 118.2(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 C48 120.1(4) . . ?
C48 C46 C47 120.4(3) . . ?
O4 C47 N5 119.6(4) . . ?
O4 C47 C46 123.4(4) . . ?
N5 C47 C46 117.0(3) . . ?
C42 C48 C38 119.6(3) . . ?
C46 C48 C38 120.9(3) . . ?
C46 C48 C42 119.4(3) . . ?
H1WA O1W H1WB 105(3) . . ?
H2WA O2W H2WB 106(3) . . ?
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 N1 2.024(2) . ?
Cu1 N2 2.043(3) . ?
Cu1 N3 2.040(3) . ?
Cu1 N4 2.033(3) . ?
O1 C13 1.211(5) . ?
O2 C23 1.223(4) . ?
O3 C37 1.231(4) . ?
O4 C47 1.202(4) . ?
N1 C1 1.372(4) . ?
N1 C9 1.341(4) . ?
N2 C10 1.275(4) . ?
N2 C11 1.476(4) . ?
N3 C25 1.365(4) . ?
N3 C33 1.341(4) . ?
N4 C34 1.282(4) . ?
N4 C35 1.463(5) . ?
N5 C36 1.475(5) . ?
N5 C37 1.394(5) . ?
N5 C47 1.414(5) . ?
N6 C12 1.476(5) . ?
N6 C13 1.395(4) . ?
N6 C23 1.397(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.434(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.345(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(5) . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(4) . ?
C9 C10 1.462(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.480(5) . ?
C14 C15 1.375(5) . ?
C14 C24 1.401(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.423(6) . ?
C18 C19 1.395(6) . ?
C18 C24 1.407(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 C23 1.465(5) . ?
C22 C24 1.426(5) . ?
C25 C26 1.412(5) . ?
C25 C30 1.417(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.359(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.417(6) . ?
C30 C31 1.412(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 C34 1.452(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.461(5) . ?
C38 C39 1.373(5) . ?
C38 C48 1.423(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.362(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.417(5) . ?
C42 C43 1.406(5) . ?
C42 C48 1.422(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.349(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(5) . ?
C46 C47 1.480(5) . ?
C46 C48 1.397(5) . ?
O1W H1WA 0.813(19) . ?
O1W H1WB 0.827(18) . ?
O2W H2WA 0.801(19) . ?
O2W H2WB 0.842(19) . ?
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
_geom_hbond_publ_flag
C11 H11A O1 0.99 2.53 3.074(5) 114.1 . yes
C34 H34 Cl1 0.95 2.77 3.648(4) 153.7 . yes
C35 H35A O3 0.99 2.53 3.062(5) 113.8 . yes
C35 H35B O1 0.99 2.50 3.045(5) 114.4 2_666 yes
O1W H1WA O3 0.813(19) 2.21(5) 2.873(4) 139(6) . yes
O1W H1WB Cl1 0.827(18) 2.35(3) 3.124(4) 157(6) 2_666 yes
O2W H2WA Cl1 0.801(19) 2.68(4) 3.141(6) 119(4) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 7.2(5) . . . . ?
Cu1 N1 C1 C6 -174.1(3) . . . . ?
Cu1 N1 C9 C8 176.2(3) . . . . ?
Cu1 N1 C9 C10 -3.0(4) . . . . ?
Cu1 N2 C10 C9 -10.0(4) . . . . ?
Cu1 N2 C11 C12 87.6(4) . . . . ?
Cu1 N3 C25 C26 -4.3(5) . . . . ?
Cu1 N3 C25 C30 176.5(2) . . . . ?
Cu1 N3 C33 C32 -176.1(3) . . . . ?
Cu1 N3 C33 C34 2.3(4) . . . . ?
Cu1 N4 C34 C33 -11.3(4) . . . . ?
Cu1 N4 C35 C36 74.0(4) . . . . ?
O1 C13 C14 C15 2.7(6) . . . . ?
O1 C13 C14 C24 -175.4(4) . . . . ?
O3 C37 C38 C39 1.7(6) . . . . ?
O3 C37 C38 C48 -177.7(4) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
N1 C1 C6 C7 -0.8(5) . . . . ?
N1 C9 C10 N2 9.1(5) . . . . ?
N2 C11 C12 N6 -58.9(4) . . . . ?
N3 C25 C26 C27 -178.5(3) . . . . ?
N3 C25 C30 C29 -179.0(3) . . . . ?
N3 C25 C30 C31 0.1(5) . . . . ?
N3 C33 C34 N4 6.3(5) . . . . ?
N4 C35 C36 N5 -56.5(5) . . . . ?
N5 C37 C38 C39 -179.8(4) . . . . ?
N5 C37 C38 C48 0.8(5) . . . . ?
N6 C13 C14 C15 -179.2(3) . . . . ?
N6 C13 C14 C24 2.7(5) . . . . ?
C1 N1 C9 C8 2.2(5) . . . . ?
C1 N1 C9 C10 -177.0(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C6 C7 C8 2.0(5) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 N1 -1.0(6) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C8 C9 C10 N2 -170.1(4) . . . . ?
C9 N1 C1 C2 -180.0(3) . . . . ?
C9 N1 C1 C6 -1.3(5) . . . . ?
C10 N2 C11 C12 -107.5(4) . . . . ?
C11 N2 C10 C9 -177.3(3) . . . . ?
C12 N6 C13 O1 6.6(5) . . . . ?
C12 N6 C13 C14 -171.6(3) . . . . ?
C12 N6 C23 O2 -11.2(5) . . . . ?
C12 N6 C23 C22 168.9(3) . . . . ?
C13 N6 C12 C11 -75.2(4) . . . . ?
C13 N6 C23 O2 175.6(3) . . . . ?
C13 N6 C23 C22 -4.3(5) . . . . ?
C13 C14 C15 C16 -178.2(4) . . . . ?
C13 C14 C24 C18 176.6(3) . . . . ?
C13 C14 C24 C22 -4.3(5) . . . . ?
C14 C15 C16 C17 2.4(7) . . . . ?
C15 C14 C24 C18 -1.5(5) . . . . ?
C15 C14 C24 C22 177.6(3) . . . . ?
C15 C16 C17 C18 -3.0(7) . . . . ?
C16 C17 C18 C19 -178.0(4) . . . . ?
C16 C17 C18 C24 1.4(6) . . . . ?
C17 C18 C19 C20 178.4(4) . . . . ?
C17 C18 C24 C14 0.9(5) . . . . ?
C17 C18 C24 C22 -178.2(3) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C18 C24 C14 -179.7(3) . . . . ?
C19 C18 C24 C22 1.2(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C22 C24 0.1(5) . . . . ?
C21 C22 C23 O2 4.3(5) . . . . ?
C21 C22 C23 N6 -175.8(3) . . . . ?
C21 C22 C24 C14 -179.9(3) . . . . ?
C21 C22 C24 C18 -0.8(5) . . . . ?
C23 N6 C12 C11 111.1(4) . . . . ?
C23 N6 C13 O1 179.9(3) . . . . ?
C23 N6 C13 C14 1.7(5) . . . . ?
C23 C22 C24 C14 1.7(5) . . . . ?
C23 C22 C24 C18 -179.2(3) . . . . ?
C24 C14 C15 C16 -0.1(6) . . . . ?
C24 C18 C19 C20 -0.9(6) . . . . ?
C24 C22 C23 O2 -177.3(3) . . . . ?
C24 C22 C23 N6 2.5(5) . . . . ?
C25 N3 C33 C32 3.6(5) . . . . ?
C25 N3 C33 C34 -177.9(3) . . . . ?
C25 C26 C27 C28 -2.9(6) . . . . ?
C25 C30 C31 C32 2.6(5) . . . . ?
C26 C25 C30 C29 1.8(5) . . . . ?
C26 C25 C30 C31 -179.1(3) . . . . ?
C26 C27 C28 C29 2.5(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C25 -2.2(5) . . . . ?
C28 C29 C30 C31 178.7(3) . . . . ?
C29 C30 C31 C32 -178.3(3) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
C30 C31 C32 C33 -2.3(5) . . . . ?
C31 C32 C33 N3 -0.9(5) . . . . ?
C31 C32 C33 C34 -179.3(3) . . . . ?
C32 C33 C34 N4 -175.2(3) . . . . ?
C33 N3 C25 C26 176.1(3) . . . . ?
C33 N3 C25 C30 -3.1(5) . . . . ?
C34 N4 C35 C36 -124.9(4) . . . . ?
C35 N4 C34 C33 -175.6(3) . . . . ?
C36 N5 C37 O3 3.6(5) . . . . ?
C36 N5 C37 C38 -174.9(3) . . . . ?
C36 N5 C47 O4 -4.1(6) . . . . ?
C36 N5 C47 C46 174.4(3) . . . . ?
C37 N5 C36 C35 -73.2(5) . . . . ?
C37 N5 C47 O4 -178.3(4) . . . . ?
C37 N5 C47 C46 0.2(6) . . . . ?
C37 C38 C39 C40 -178.0(4) . . . . ?
C37 C38 C48 C42 178.4(3) . . . . ?
C37 C38 C48 C46 -0.4(5) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C38 C48 C42 -1.0(5) . . . . ?
C39 C38 C48 C46 -179.8(4) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 -179.0(4) . . . . ?
C40 C41 C42 C48 0.6(6) . . . . ?
C41 C42 C43 C44 -179.4(4) . . . . ?
C41 C42 C48 C38 0.1(5) . . . . ?
C41 C42 C48 C46 178.9(3) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C42 C48 C38 179.6(3) . . . . ?
C43 C42 C48 C46 -1.6(5) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 C47 179.8(4) . . . . ?
C44 C45 C46 C48 -0.3(6) . . . . ?
C45 C46 C47 O4 -1.5(7) . . . . ?
C45 C46 C47 N5 -179.9(4) . . . . ?
C45 C46 C48 C38 -180.0(4) . . . . ?
C45 C46 C48 C42 1.2(6) . . . . ?
C47 N5 C36 C35 112.3(4) . . . . ?
C47 N5 C37 O3 177.9(4) . . . . ?
C47 N5 C37 C38 -0.7(6) . . . . ?
C47 C46 C48 C38 -0.1(6) . . . . ?
C47 C46 C48 C42 -178.9(3) . . . . ?
C48 C38 C39 C40 1.4(6) . . . . ?
C48 C42 C43 C44 1.0(6) . . . . ?
C48 C46 C47 O4 178.6(4) . . . . ?
C48 C46 C47 N5 0.2(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.301 0.748 0.852 40.6 10.0 '1 Water'
2 0.297 0.366 0.462 8.8 0.5 ?
3 0.699 0.252 0.148 40.6 10.2 '1 Water'
4 0.703 0.634 0.538 8.8 0.0 ?
