#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:05:54 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714646.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_7714646
loop_
_publ_author_name
'Mathur, Shobhit'
'Karumban, Kalai Selvan'
'Muley, Arabinda'
'Tuti, Nikhil'
'Shaji, Unnikrishnan Paruthiyezhath'
'Roy, Indrajit'
'Verma, Anushka'
'Kumawat, Manoj Kumar'
'Roy, Anindya'
'Maji, Somnath'
_publ_section_title
;
 Chromophore appended DPA-based copper(II) complexes with a diimine motif
 towards DNA binding and fragmentation studies.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1163
_journal_page_last               1177
_journal_paper_doi               10.1039/d3dt01864d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C37 H30 Cu N5, 2(Cl O4), C H2 Cl2, C Cl2'
_chemical_formula_sum            'C39 H34 Cl6 Cu N5 O8'
_chemical_formula_weight         976.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4847(4)
_cell_length_b                   13.8486(5)
_cell_length_c                   27.0798(10)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.91
_cell_volume                     4263.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00031(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0499
_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)+(0.0587P)²+1.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4646
_reflns_number_total             7504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01864d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714646--7714647.cif.'
_cod_database_code               7714646
_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.
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl7-O9 = Cl7-O10 = Cl7-O11 = Cl7-O12
 1.5 with sigma of 0.02
 Cl6-C38 \\sim Cl6A-C38
 with sigma of 0.02
 Cl1-O8 \\sim Cl1-O8A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O5A
 with sigma of 0.02
 Cl5-C38 \\sim Cl5A-C38
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O6A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O7A
 with sigma of 0.02
 O9-O11 \\sim O10-O12 \\sim O9-O12 \\sim O10-O11 \\sim O9-O10 \\sim O11-O12
 with sigma of 0.04
 Cl7-O9 \\sim Cl7-O10 \\sim Cl7-O11 \\sim Cl7-O12
 with sigma of 0.02
3. Rigid bond restraints
 Cl2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl7 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O2 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O4 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5. Rigid body (RIGU) restrains
 Cl7, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=1-FVAR(2)
 Sof(Cl5)=Sof(Cl6)=FVAR(2)
 Sof(Cl7)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=1-FVAR(3)
 Sof(Cl2)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C17(H17A,H17B), C39(H39A,H39B)
7.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C1(H1), C29(H29), C16(H16), C35(H35), C36(H36), C10(H10),
 C9(H9), C13(H13), C21(H21), C19(H19), C33(H33), C34(H34), C2(H2), C14(H14),
 C7(H7), C8(H8), C4(H4), C31(H31), C27(H27), C15(H15), C3(H3), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.32393(4) 0.67652(3) 0.62327(2) 0.04941(18) Uani 1 1 d . . . . .
Cl1 Cl 0.79882(10) 0.85265(9) 0.58493(5) 0.0701(3) Uani 1 1 d D . . . .
N2 N 0.3171(3) 0.5368(2) 0.58041(12) 0.0566(8) Uani 1 1 d . . . . .
N5 N 0.1681(3) 0.7489(2) 0.61343(11) 0.0476(7) Uani 1 1 d . . . . .
N3 N 0.2639(3) 0.6343(2) 0.68594(12) 0.0541(8) Uani 1 1 d . . . . .
N4 N 0.3489(3) 0.7543(2) 0.56223(11) 0.0546(8) Uani 1 1 d . . . . .
N1 N 0.4896(3) 0.6276(2) 0.63857(12) 0.0538(8) Uani 1 1 d . . . . .
C37 C 0.1686(4) 0.8542(2) 0.72936(15) 0.0528(10) Uani 1 1 d . . . . .
C24 C 0.2325(3) 0.8584(2) 0.68833(14) 0.0465(9) Uani 1 1 d . . . . .
C28 C 0.5989(5) 0.9139(4) 0.7175(3) 0.0936(17) Uani 1 1 d . . . . .
H28 H 0.679042 0.926817 0.723918 0.112 Uiso 1 1 calc R U . . .
C23 C 0.1697(3) 0.8489(2) 0.63574(13) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.206450 0.892479 0.614511 0.060 Uiso 1 1 calc R U . . .
H23B H 0.089004 0.870109 0.635275 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2321(4) 0.8526(3) 0.77927(15) 0.0589(11) Uani 1 1 d . . . . .
C30 C 0.4161(4) 0.8727(3) 0.74711(17) 0.0604(11) Uani 1 1 d . . . . .
C26 C 0.4225(4) 0.8980(3) 0.65816(17) 0.0649(11) Uani 1 1 d . . . . .
H26 H 0.385433 0.899899 0.625338 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4266(4) 0.5039(3) 0.57884(14) 0.0547(10) Uani 1 1 d . . . . .
C12 C 0.1464(4) 0.6457(3) 0.68358(16) 0.0589(11) Uani 1 1 d . . . . .
C11 C 0.0868(4) 0.6837(3) 0.63493(15) 0.0606(11) Uani 1 1 d . . . . .
H11A H 0.064430 0.630597 0.612216 0.073 Uiso 1 1 calc R U . . .
H11B H 0.016181 0.718532 0.639967 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5721(4) 0.6717(3) 0.67105(17) 0.0686(12) Uani 1 1 d . . . . .
H1 H 0.549591 0.723066 0.689740 0.082 Uiso 1 1 calc R U . . .
C29 C 0.5393(4) 0.8910(3) 0.7554(2) 0.0828(15) Uani 1 1 d . . . . .
H29 H 0.579644 0.886939 0.787596 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3260(4) 0.6062(3) 0.72964(16) 0.0638(11) Uani 1 1 d . . . . .
H16 H 0.406608 0.596678 0.731398 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3553(3) 0.8738(2) 0.69702(15) 0.0504(10) Uani 1 1 d . . . . .
C5 C 0.5215(4) 0.5523(3) 0.61230(15) 0.0545(10) Uani 1 1 d . . . . .
C35 C -0.0134(5) 0.8505(3) 0.7655(2) 0.0843(15) Uani 1 1 d . . . . .
H35 H -0.095124 0.852123 0.761245 0.101 Uiso 1 1 calc R U . . .
C36 C 0.0441(4) 0.8545(3) 0.72502(17) 0.0660(12) Uani 1 1 d . . . . .
H36 H 0.000392 0.857442 0.693423 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2470(4) 0.7908(3) 0.53861(14) 0.0560(10) Uani 1 1 d . . . . .
C10 C 0.2272(4) 0.4933(3) 0.55266(16) 0.0680(12) Uani 1 1 d . . . . .
H10 H 0.151546 0.516143 0.553955 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2417(5) 0.4158(3) 0.52208(17) 0.0783(13) Uani 1 1 d . . . . .
H9 H 0.177299 0.386795 0.503163 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0897(5) 0.6261(3) 0.72410(19) 0.0715(13) Uani 1 1 d . . . . .
H13 H 0.008259 0.630832 0.721223 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4565(5) 0.8408(4) 0.50855(19) 0.0853(15) Uani 1 1 d . . . . .
H21 H 0.528178 0.856687 0.498425 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2485(5) 0.8554(3) 0.49972(16) 0.0792(14) Uani 1 1 d . . . . .
H19 H 0.178519 0.881866 0.483967 0.095 Uiso 1 1 calc R U . . .
C33 C 0.1679(6) 0.8448(3) 0.82048(18) 0.0830(15) Uani 1 1 d . . . . .
H33 H 0.208666 0.840183 0.852594 0.100 Uiso 1 1 calc R U . . .
C17 C 0.1391(3) 0.7589(3) 0.55834(13) 0.0595(11) Uani 1 1 d . . . . .
H17A H 0.112368 0.697543 0.543602 0.071 Uiso 1 1 calc R U . . .
H17B H 0.076873 0.806055 0.550212 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0500(6) 0.8440(4) 0.8139(2) 0.0916(17) Uani 1 1 d . . . . .
H34 H 0.009880 0.839201 0.841350 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6874(4) 0.6443(4) 0.6777(2) 0.0880(15) Uani 1 1 d . . . . .
H2 H 0.742303 0.675959 0.700596 0.106 Uiso 1 1 calc R U . . .
C14 C 0.1536(5) 0.5996(3) 0.7685(2) 0.0799(14) Uani 1 1 d . . . . .
H14 H 0.116228 0.587510 0.796146 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4527(4) 0.7775(3) 0.54768(16) 0.0660(11) Uani 1 1 d . . . . .
C7 C 0.4465(5) 0.4263(3) 0.54883(17) 0.0746(13) Uani 1 1 d . . . . .
H7 H 0.522558 0.403892 0.548097 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3532(5) 0.3828(3) 0.52030(19) 0.0878(16) Uani 1 1 d . . . . .
H8 H 0.365589 0.331080 0.499783 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6378(4) 0.5234(4) 0.61732(19) 0.0813(14) Uani 1 1 d . . . . .
H4 H 0.659838 0.472291 0.598342 0.098 Uiso 1 1 calc R U . . .
C31 C 0.3530(5) 0.8587(3) 0.78628(17) 0.0679(13) Uani 1 1 d . . . . .
H31 H 0.393371 0.853140 0.818423 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5400(5) 0.9186(3) 0.6681(2) 0.0849(15) Uani 1 1 d . . . . .
H27 H 0.581259 0.935638 0.642237 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2735(5) 0.5911(3) 0.77172(17) 0.0747(14) Uani 1 1 d . . . . .
H15 H 0.318726 0.575320 0.801893 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7201(4) 0.5697(4) 0.6501(2) 0.0978(17) Uani 1 1 d . . . . .
H3 H 0.798336 0.550320 0.653522 0.117 Uiso 1 1 calc R U . . .
C20 C 0.3534(6) 0.8804(4) 0.48449(19) 0.0952(17) Uani 1 1 d . . . . .
H20 H 0.355109 0.923507 0.458265 0.114 Uiso 1 1 calc R U . . .
Cl4 Cl 0.06804(16) 0.06788(12) 0.57064(9) 0.1462(7) Uani 1 1 d . . . . .
Cl3 Cl 0.31138(16) 0.12442(15) 0.58683(7) 0.1379(6) Uani 1 1 d . . . . .
C39 C 0.1694(5) 0.1560(4) 0.5611(3) 0.122(2) Uani 1 1 d . . . . .
H39A H 0.148051 0.216132 0.575824 0.147 Uiso 1 1 calc R U . . .
H39B H 0.167140 0.166459 0.525534 0.147 Uiso 1 1 calc R U . . .
C38 C 0.8010(5) 1.1384(5) 0.6462(2) 0.133(2) Uani 1 1 d D . . . .
H38A H 0.800169 1.078811 0.627367 0.160 Uiso 1 1 calc R U . A 1
H38B H 0.830267 1.188732 0.626271 0.160 Uiso 1 1 calc R U . A 1
O5 O 0.808(3) 0.816(2) 0.6308(8) 0.212(16) Uani 0.36(2) 1 d D . P B 1
O6 O 0.870(3) 0.925(2) 0.5734(15) 0.228(17) Uani 0.36(2) 1 d D . P B 1
O7 O 0.7329(15) 0.7801(13) 0.5631(9) 0.148(9) Uani 0.36(2) 1 d D . P B 1
O8 O 0.723(2) 0.9314(11) 0.5817(9) 0.111(8) Uani 0.36(2) 1 d D . P B 1
O5A O 0.6969(13) 0.8908(18) 0.5651(7) 0.204(8) Uani 0.64(2) 1 d D . P B 2
O6A O 0.8166(11) 0.8455(11) 0.6366(3) 0.144(5) Uani 0.64(2) 1 d D . P B 2
O7A O 0.817(3) 0.7669(8) 0.5618(5) 0.224(9) Uani 0.64(2) 1 d D . P B 2
O8A O 0.9017(10) 0.8818(14) 0.5710(6) 0.176(7) Uani 0.64(2) 1 d D . P B 2
Cl5 Cl 0.8931(8) 1.1259(18) 0.6964(3) 0.254(4) Uani 0.61(2) 1 d D . P C 1
Cl6 Cl 0.6580(10) 1.1664(9) 0.6532(6) 0.182(4) Uani 0.61(2) 1 d D . P C 1
Cl5A Cl 0.6876(18) 1.1922(18) 0.6684(10) 0.212(8) Uani 0.39(2) 1 d D . P C 2
Cl6A Cl 0.8860(6) 1.0721(7) 0.6935(3) 0.118(4) Uani 0.39(2) 1 d D . P C 2
Cl2 Cl -0.0903(17) 0.3896(12) 0.5776(7) 0.107(5) Uani 0.360(14) 1 d . U P D 1
O1 O -0.0707(18) 0.4866(14) 0.5755(10) 0.148(9) Uani 0.360(14) 1 d . U P D 1
O2 O -0.194(2) 0.382(2) 0.5450(8) 0.140(10) Uani 0.360(14) 1 d . U P D 1
O3 O -0.0222(16) 0.3240(17) 0.5568(10) 0.169(10) Uani 0.360(14) 1 d . U P D 1
O4 O -0.1197(18) 0.3588(14) 0.6207(4) 0.145(8) Uani 0.360(14) 1 d . U P D 1
Cl7 Cl -0.0841(6) 0.3835(5) 0.5745(3) 0.0665(18) Uani 0.640(14) 1 d D U P D 2
O9 O -0.2069(9) 0.3666(11) 0.5642(6) 0.148(6) Uani 0.640(14) 1 d D U P D 2
O10 O -0.0511(11) 0.4671(7) 0.6040(4) 0.123(4) Uani 0.640(14) 1 d D U P D 2
O11 O -0.0367(9) 0.3880(10) 0.5293(3) 0.140(4) Uani 0.640(14) 1 d D U P D 2
O12 O -0.0224(10) 0.3081(5) 0.6030(4) 0.154(5) Uani 0.640(14) 1 d D U P D 2
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
N5 Cu1 N2 112.93(12) . . ?
N3 Cu1 N2 101.21(12) . . ?
N3 Cu1 N5 81.60(13) . . ?
N3 Cu1 N4 161.74(13) . . ?
N3 Cu1 N1 98.95(13) . . ?
N4 Cu1 N2 91.99(12) . . ?
N4 Cu1 N5 81.65(12) . . ?
N1 Cu1 N2 77.25(13) . . ?
N1 Cu1 N5 169.59(12) . . ?
N1 Cu1 N4 96.22(13) . . ?
O5 Cl1 O6 122(2) . . ?
O5 Cl1 O7 95.2(19) . . ?
O5 Cl1 O8 109.0(18) . . ?
O6 Cl1 O8 79(2) . . ?
O7 Cl1 O6 140(2) . . ?
O7 Cl1 O8 104.4(11) . . ?
O5A Cl1 O6A 115.6(10) . . ?
O5A Cl1 O7A 109.9(9) . . ?
O5A Cl1 O8A 121.6(12) . . ?
O7A Cl1 O6A 112.9(8) . . ?
O8A Cl1 O6A 107.0(9) . . ?
O8A Cl1 O7A 86.5(16) . . ?
C6 N2 Cu1 110.1(3) . . ?
C10 N2 Cu1 130.3(3) . . ?
C10 N2 C6 118.9(3) . . ?
C23 N5 Cu1 116.0(2) . . ?
C11 N5 Cu1 103.9(2) . . ?
C11 N5 C23 112.1(3) . . ?
C11 N5 C17 112.8(3) . . ?
C17 N5 Cu1 104.2(2) . . ?
C17 N5 C23 107.7(3) . . ?
C12 N3 Cu1 112.7(3) . . ?
C16 N3 Cu1 128.6(3) . . ?
C16 N3 C12 118.4(4) . . ?
C18 N4 Cu1 111.8(3) . . ?
C22 N4 Cu1 126.8(3) . . ?
C22 N4 C18 121.1(4) . . ?
C1 N1 Cu1 122.7(3) . . ?
C5 N1 Cu1 118.3(3) . . ?
C5 N1 C1 118.7(4) . . ?
C24 C37 C32 119.1(4) . . ?
C36 C37 C24 124.3(4) . . ?
C36 C37 C32 116.6(4) . . ?
C37 C24 C23 120.3(3) . . ?
C25 C24 C37 119.4(3) . . ?
C25 C24 C23 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
N5 C23 H23A 108.3 . . ?
N5 C23 H23B 108.3 . . ?
C24 C23 N5 115.7(3) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C33 C32 C37 119.1(4) . . ?
C31 C32 C37 119.7(4) . . ?
C31 C32 C33 121.3(4) . . ?
C29 C30 C25 119.2(4) . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 C25 119.3(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
N2 C6 C5 116.1(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 122.9(4) . . ?
N3 C12 C11 114.4(4) . . ?
N3 C12 C13 121.3(4) . . ?
C13 C12 C11 124.2(4) . . ?
N5 C11 C12 109.1(3) . . ?
N5 C11 H11A 109.9 . . ?
N5 C11 H11B 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
N3 C16 H16 119.0 . . ?
N3 C16 C15 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C24 C25 C30 119.8(4) . . ?
C24 C25 C26 122.8(4) . . ?
C26 C25 C30 117.2(4) . . ?
N1 C5 C6 116.5(3) . . ?
N1 C5 C4 120.3(4) . . ?
C4 C5 C6 123.2(4) . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 C37 122.2(4) . . ?
C35 C36 H36 118.9 . . ?
N4 C18 C19 120.0(4) . . ?
N4 C18 C17 115.5(3) . . ?
C19 C18 C17 124.5(4) . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(4) . . ?
C9 C10 H10 118.6 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
N5 C17 H17A 110.1 . . ?
N5 C17 H17B 110.1 . . ?
C18 C17 N5 107.9(3) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
N4 C22 C21 120.1(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
Cl4 C39 Cl3 112.1(3) . . ?
Cl4 C39 H39A 109.2 . . ?
Cl4 C39 H39B 109.2 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
H38A C38 H38B 107.3 . . ?
Cl5 C38 H38A 108.0 . . ?
Cl5 C38 H38B 108.0 . . ?
Cl5 C38 Cl6 117.0(7) . . ?
Cl6 C38 H38A 108.0 . . ?
Cl6 C38 H38B 108.0 . . ?
Cl5A C38 Cl6A 110.5(9) . . ?
Cl1 O6 O8 51.6(11) . . ?
Cl1 O8 O6 49.7(12) . . ?
O1 Cl2 O2 100(2) . . ?
O1 Cl2 O3 122(2) . . ?
O3 Cl2 O2 100.3(19) . . ?
O4 Cl2 O1 114.6(19) . . ?
O4 Cl2 O2 103.4(17) . . ?
O4 Cl2 O3 112.2(19) . . ?
O9 Cl7 O10 115.0(9) . . ?
O9 Cl7 O12 112.9(9) . . ?
O10 Cl7 O12 102.5(7) . . ?
O11 Cl7 O9 109.5(8) . . ?
O11 Cl7 O10 110.2(7) . . ?
O11 Cl7 O12 106.2(8) . . ?
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 N2 2.252(3) . ?
Cu1 N5 2.035(3) . ?
Cu1 N3 2.006(3) . ?
Cu1 N4 2.027(3) . ?
Cu1 N1 2.007(3) . ?
Cl1 O5 1.334(15) . ?
Cl1 O6 1.354(15) . ?
Cl1 O7 1.344(11) . ?
Cl1 O8 1.392(13) . ?
Cl1 O5A 1.327(11) . ?
Cl1 O6A 1.390(8) . ?
Cl1 O7A 1.371(9) . ?
Cl1 O8A 1.352(10) . ?
N2 C6 1.343(5) . ?
N2 C10 1.332(5) . ?
N5 C23 1.511(4) . ?
N5 C11 1.476(5) . ?
N5 C17 1.489(4) . ?
N3 C12 1.351(5) . ?
N3 C16 1.350(5) . ?
N4 C18 1.350(5) . ?
N4 C22 1.345(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.341(5) . ?
C37 C24 1.417(5) . ?
C37 C32 1.443(5) . ?
C37 C36 1.418(6) . ?
C24 C23 1.509(5) . ?
C24 C25 1.412(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.349(7) . ?
C28 C27 1.412(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C32 C33 1.426(6) . ?
C32 C31 1.377(6) . ?
C30 C29 1.424(6) . ?
C30 C25 1.435(5) . ?
C30 C31 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.430(6) . ?
C26 C27 1.368(6) . ?
C6 C5 1.476(5) . ?
C6 C7 1.386(5) . ?
C12 C11 1.493(6) . ?
C12 C13 1.380(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.365(6) . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.378(6) . ?
C5 C4 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(6) . ?
C35 C34 1.410(7) . ?
C36 H36 0.9300 . ?
C18 C19 1.384(6) . ?
C18 C17 1.485(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(6) . ?
C21 C20 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.341(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C34 H34 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.360(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(7) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.361(7) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
Cl4 C39 1.731(6) . ?
Cl3 C39 1.736(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 Cl5 1.609(9) . ?
C38 Cl6 1.725(11) . ?
C38 Cl5A 1.683(15) . ?
C38 Cl6A 1.756(9) . ?
O6 O8 1.74(4) . ?
Cl2 O1 1.36(2) . ?
Cl2 O2 1.39(2) . ?
Cl2 O3 1.371(19) . ?
Cl2 O4 1.33(2) . ?
Cl7 O9 1.417(10) . ?
Cl7 O10 1.428(9) . ?
Cl7 O11 1.408(8) . ?
Cl7 O12 1.427(9) . ?
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 N2 C6 C5 11.7(4) . . . . ?
Cu1 N2 C6 C7 -171.0(3) . . . . ?
Cu1 N2 C10 C9 168.9(3) . . . . ?
Cu1 N5 C23 C24 -45.6(4) . . . . ?
Cu1 N5 C11 C12 44.6(3) . . . . ?
Cu1 N5 C17 C18 -45.6(3) . . . . ?
Cu1 N3 C12 C11 1.9(4) . . . . ?
Cu1 N3 C12 C13 -176.1(3) . . . . ?
Cu1 N3 C16 C15 171.3(3) . . . . ?
Cu1 N4 C18 C19 172.2(3) . . . . ?
Cu1 N4 C18 C17 -6.1(4) . . . . ?
Cu1 N4 C22 C21 -172.1(3) . . . . ?
Cu1 N1 C1 C2 -173.2(4) . . . . ?
Cu1 N1 C5 C6 -7.8(4) . . . . ?
Cu1 N1 C5 C4 172.3(3) . . . . ?
N2 C6 C5 N1 -3.8(5) . . . . ?
N2 C6 C5 C4 176.0(4) . . . . ?
N2 C6 C7 C8 0.2(6) . . . . ?
N2 C10 C9 C8 -0.1(7) . . . . ?
N3 C12 C11 N5 -32.2(4) . . . . ?
N3 C12 C13 C14 3.6(6) . . . . ?
N3 C16 C15 C14 3.7(6) . . . . ?
N4 C18 C19 C20 1.6(7) . . . . ?
N4 C18 C17 N5 35.5(5) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
N1 C5 C4 C3 1.8(7) . . . . ?
C37 C24 C23 N5 -95.7(4) . . . . ?
C37 C24 C25 C30 7.8(5) . . . . ?
C37 C24 C25 C26 -167.2(3) . . . . ?
C37 C32 C33 C34 -3.6(6) . . . . ?
C37 C32 C31 C30 4.4(6) . . . . ?
C24 C37 C32 C33 -177.8(3) . . . . ?
C24 C37 C32 C31 2.2(5) . . . . ?
C24 C37 C36 C35 -179.8(4) . . . . ?
C23 N5 C11 C12 -81.4(4) . . . . ?
C23 N5 C17 C18 78.2(4) . . . . ?
C23 C24 C25 C30 -173.6(3) . . . . ?
C23 C24 C25 C26 11.4(5) . . . . ?
C32 C37 C24 C23 173.2(3) . . . . ?
C32 C37 C24 C25 -8.2(5) . . . . ?
C32 C37 C36 C35 -2.0(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C6 N2 C10 C9 -0.3(6) . . . . ?
C6 C5 C4 C3 -178.0(4) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C12 N3 C16 C15 -1.5(5) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C11 N5 C23 C24 73.5(4) . . . . ?
C11 N5 C17 C18 -157.6(3) . . . . ?
C11 C12 C13 C14 -174.2(4) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
C1 N1 C5 C4 -2.4(6) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C29 C28 C27 C26 -1.2(7) . . . . ?
C29 C30 C25 C24 -178.3(3) . . . . ?
C29 C30 C25 C26 -3.0(5) . . . . ?
C29 C30 C31 C32 172.0(4) . . . . ?
C16 N3 C12 C11 175.8(3) . . . . ?
C16 N3 C12 C13 -2.2(5) . . . . ?
C25 C24 C23 N5 85.6(4) . . . . ?
C25 C30 C29 C28 3.4(6) . . . . ?
C25 C30 C31 C32 -4.9(6) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C5 N1 C1 C2 1.3(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C5 C4 C3 C2 0.0(8) . . . . ?
C36 C37 C24 C23 -9.0(5) . . . . ?
C36 C37 C24 C25 169.6(3) . . . . ?
C36 C37 C32 C33 4.3(5) . . . . ?
C36 C37 C32 C31 -175.7(4) . . . . ?
C36 C35 C34 C33 2.1(7) . . . . ?
C18 N4 C22 C21 1.1(6) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C10 N2 C6 C5 -177.1(3) . . . . ?
C10 N2 C6 C7 0.2(6) . . . . ?
C10 C9 C8 C7 0.6(7) . . . . ?
C13 C12 C11 N5 145.8(4) . . . . ?
C13 C14 C15 C16 -2.2(6) . . . . ?
C19 C18 C17 N5 -142.7(4) . . . . ?
C33 C32 C31 C30 -175.6(4) . . . . ?
C17 N5 C23 C24 -161.9(3) . . . . ?
C17 N5 C11 C12 156.8(3) . . . . ?
C17 C18 C19 C20 179.7(4) . . . . ?
C34 C35 C36 C37 -1.2(7) . . . . ?
C22 N4 C18 C19 -2.0(6) . . . . ?
C22 N4 C18 C17 179.8(3) . . . . ?
C22 C21 C20 C19 -0.5(8) . . . . ?
C7 C6 C5 N1 178.9(4) . . . . ?
C7 C6 C5 C4 -1.3(6) . . . . ?
C31 C32 C33 C34 176.5(4) . . . . ?
C31 C30 C29 C28 -173.5(4) . . . . ?
C31 C30 C25 C24 -1.3(5) . . . . ?
C31 C30 C25 C26 174.0(3) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C27 C26 C25 C24 175.7(4) . . . . ?
C27 C26 C25 C30 0.6(6) . . . . ?
C20 C21 C22 N4 0.2(7) . . . . ?
O5 Cl1 O6 O8 -105(2) . . . . ?
O5 Cl1 O8 O6 120(2) . . . . ?
O7 Cl1 O6 O8 99(3) . . . . ?
O7 Cl1 O8 O6 -139(2) . . . . ?
