#------------------------------------------------------------------------------
#$Date: 2020-12-12 07:51:53 +0200 (Sat, 12 Dec 2020) $
#$Revision: 259832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243704
loop_
_publ_author_name
'Al Balushi, Rayya A.'
'Khan, Muhammad S.'
'Faizi, Md. Serajul Haque'
'Haque, Ashanul'
'Molloy, Kieran'
'Raithby, Paul R.'
_publ_section_title
;
 Synthesis and structural characterization of
 hexa-μ₂-chlorido-μ₄-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)}
 dichloromethane monosolvate
;
_journal_coeditor_code           MW2170
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              42
_journal_page_last               46
_journal_paper_doi               10.1107/S2056989020015935
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu4 Cl6 O (C13 H9 N1)4], C H2 Cl2'
_chemical_formula_moiety         'C52 H36 Cl6 Cu4 N4 O, C H2 Cl2'
_chemical_formula_sum            'C53 H38 Cl8 Cu4 N4 O'
_chemical_formula_weight         1284.63
_chemical_name_systematic
'Hexa-μ₂-chlorido-μ₄-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)} dichloromethane monosolvate'
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.0240(10)
_cell_angle_beta                 105.9350(10)
_cell_angle_gamma                102.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7166(2)
_cell_length_b                   14.4366(2)
_cell_length_c                   16.4038(3)
_cell_measurement_reflns_used    38646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2650.82(8)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows  (Farrugia,
2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '274 2.0 degree images with φ and ω 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  0.0601
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50117
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Sortav; Blessing 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.994
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0488
_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)+(0.0564P)²+3.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                8495
_reflns_number_total             12164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2170sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2650.81(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2243704
_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   0.751
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.59753(4) 0.13110(3) 0.37484(3) 0.02947(12) Uani d 1 . .
Cu Cu2 0.39563(4) 0.22081(3) 0.36568(3) 0.02945(12) Uani d 1 . .
Cu Cu3 0.53201(4) 0.23908(4) 0.23694(3) 0.02972(12) Uani d 1 . .
Cu Cu4 0.37106(4) 0.02979(4) 0.20606(3) 0.03326(13) Uani d 1 . .
Cl Cl1 0.51186(8) 0.19294(8) 0.49034(6) 0.0369(2) Uani d 1 . .
Cl Cl2 0.71949(7) 0.25680(8) 0.34475(7) 0.0365(2) Uani d 1 . .
Cl Cl3 0.49178(8) -0.04512(7) 0.29070(7) 0.0408(2) Uani d 1 . .
Cl Cl4 0.45580(8) 0.35909(7) 0.31625(7) 0.0344(2) Uani d 1 . .
Cl Cl5 0.22503(7) 0.07846(8) 0.25227(6) 0.0355(2) Uani d 1 . .
Cl Cl6 0.43774(8) 0.09701(8) 0.10345(6) 0.0367(2) Uani d 1 . .
Cl Cl7 0.4867(3) 0.3790(3) 0.7675(4) 0.240(2) Uani d 1 . .
Cl Cl8 0.2612(2) 0.2324(2) 0.6751(2) 0.1420(10) Uani d 1 . .
O O 0.47340(19) 0.15499(18) 0.29649(16) 0.0258(5) Uani d 1 . .
N N1 0.7198(3) 0.0992(2) 0.4559(2) 0.0326(7) Uani d 1 . .
N N2 0.3071(3) 0.2858(2) 0.4319(2) 0.0321(7) Uani d 1 . .
N N3 0.5893(3) 0.3317(3) 0.1777(2) 0.0321(7) Uani d 1 . .
N N4 0.2701(3) -0.1021(3) 0.1125(2) 0.0385(8) Uani d 1 . .
C C1 0.8321(3) 0.1366(3) 0.4721(3) 0.0387(10) Uani d 1 . .
H H1 0.855892 0.183883 0.444621 0.046 Uiso calc 1 . .
C C2 0.9156(3) 0.1107(3) 0.5265(3) 0.0386(10) Uani d 1 . .
H H2 0.994667 0.139724 0.535835 0.046 Uiso calc 1 . .
C C3 0.8834(3) 0.0419(3) 0.5673(3) 0.0353(9) Uani d 1 . .
C C4 0.7655(3) 0.0014(3) 0.5498(3) 0.0404(10) Uani d 1 . .
H H4 0.739232 -0.046548 0.575925 0.048 Uiso calc 1 . .
C C5 0.6884(3) 0.0315(3) 0.4949(3) 0.0411(10) Uani d 1 . .
H H5 0.608589 0.003118 0.483687 0.049 Uiso calc 1 . .
C C6 0.9675(3) 0.0144(3) 0.6270(3) 0.0386(10) Uani d 1 . .
C C7 1.0352(3) -0.0082(3) 0.6781(3) 0.0365(9) Uani d 1 . .
C C8 1.1148(3) -0.0365(3) 0.7408(3) 0.0364(9) Uani d 1 . .
C C9 1.2335(3) 0.0069(3) 0.7646(3) 0.0424(10) Uani d 1 . .
H H9 1.262150 0.052823 0.737537 0.051 Uiso calc 1 . .
C C10 1.3093(4) -0.0173(4) 0.8278(3) 0.0504(12) Uani d 1 . .
H H10 1.390090 0.013447 0.845156 0.060 Uiso calc 1 . .
C C11 1.2687(4) -0.0852(4) 0.8653(3) 0.0490(11) Uani d 1 . .
H H11 1.321158 -0.102063 0.908199 0.059 Uiso calc 1 . .
C C12 1.1512(4) -0.1293(4) 0.8409(3) 0.0497(11) Uani d 1 . .
H H12 1.123184 -0.176620 0.866944 0.060 Uiso calc 1 . .
C C13 1.0749(4) -0.1053(3) 0.7794(3) 0.0436(10) Uani d 1 . .
H H13 0.994295 -0.136030 0.763053 0.052 Uiso calc 1 . .
C C14 0.1961(3) 0.2383(3) 0.4150(3) 0.0375(9) Uani d 1 . .
H H14 0.161600 0.171347 0.372599 0.045 Uiso calc 1 . .
C C15 0.1298(3) 0.2814(3) 0.4557(3) 0.0382(9) Uani d 1 . .
H H15 0.051425 0.244242 0.441431 0.046 Uiso calc 1 . .
C C16 0.1764(3) 0.3785(3) 0.5174(3) 0.0346(9) Uani d 1 . .
C C17 0.2923(4) 0.4281(4) 0.5358(3) 0.0470(11) Uani d 1 . .
H H17 0.328895 0.494974 0.578058 0.056 Uiso calc 1 . .
C C18 0.3531(4) 0.3793(3) 0.4920(3) 0.0445(11) Uani d 1 . .
H H18 0.432019 0.414203 0.505436 0.053 Uiso calc 1 . .
C C19 0.1059(4) 0.4239(3) 0.5592(3) 0.0372(9) Uani d 1 . .
C C20 0.0397(4) 0.4535(3) 0.5895(3) 0.0380(9) Uani d 1 . .
C C21 -0.0431(4) 0.4866(3) 0.6243(3) 0.0364(9) Uani d 1 . .
C C22 -0.1552(4) 0.4217(4) 0.5946(3) 0.0485(11) Uani d 1 . .
H H22 -0.176695 0.355923 0.551746 0.058 Uiso calc 1 . .
C C23 -0.2351(4) 0.4526(4) 0.6270(3) 0.0547(13) Uani d 1 . .
H H23 -0.311833 0.408101 0.606374 0.066 Uiso calc 1 . .
C C24 -0.2043(4) 0.5475(4) 0.6892(3) 0.0477(11) Uani d 1 . .
H H24 -0.259810 0.568142 0.711595 0.057 Uiso calc 1 . .
C C25 -0.0936(4) 0.6128(4) 0.7195(3) 0.0467(11) Uani d 1 . .
H H25 -0.073483 0.678680 0.761853 0.056 Uiso calc 1 . .
C C26 -0.0106(4) 0.5826(3) 0.6880(3) 0.0424(10) Uani d 1 . .
H H26 0.066445 0.626733 0.709696 0.051 Uiso calc 1 . .
C C27 0.5272(4) 0.3257(4) 0.0946(3) 0.0436(10) Uani d 1 . .
H H27 0.458081 0.270477 0.061050 0.052 Uiso calc 1 . .
C C28 0.5593(4) 0.3960(4) 0.0562(3) 0.0483(11) Uani d 1 . .
H H28 0.512469 0.389894 -0.002329 0.058 Uiso calc 1 . .
C C29 0.6621(4) 0.4772(3) 0.1043(3) 0.0415(10) Uani d 1 . .
C C30 0.7252(4) 0.4840(3) 0.1907(3) 0.0430(10) Uani d 1 . .
H H30 0.793922 0.539021 0.226412 0.052 Uiso calc 1 . .
C C31 0.6865(4) 0.4095(3) 0.2239(3) 0.0400(10) Uani d 1 . .
H H31 0.731096 0.413844 0.282489 0.048 Uiso calc 1 . .
C C32 0.6997(4) 0.5538(4) 0.0677(3) 0.0498(12) Uani d 1 . .
C C33 0.7328(4) 0.6179(4) 0.0394(3) 0.0486(11) Uani d 1 . .
C C34 0.7732(4) 0.6993(4) 0.0096(3) 0.0443(10) Uani d 1 . .
C C35 0.7567(4) 0.6839(4) -0.0809(3) 0.0432(10) Uani d 1 . .
H H35 0.717866 0.617900 -0.124341 0.052 Uiso calc 1 . .
C C36 0.7962(4) 0.7634(4) -0.1082(3) 0.0435(10) Uani d 1 . .
H H36 0.785363 0.752164 -0.170008 0.052 Uiso calc 1 . .
C C37 0.8509(4) 0.8585(4) -0.0459(3) 0.0506(12) Uani d 1 . .
H H37 0.877916 0.913099 -0.064975 0.061 Uiso calc 1 . .
C C38 0.8675(5) 0.8766(4) 0.0439(4) 0.0662(15) Uani d 1 . .
H H38 0.905580 0.943093 0.086590 0.079 Uiso calc 1 . .
C C39 0.8278(5) 0.7963(4) 0.0718(3) 0.0577(13) Uani d 1 . .
H H39 0.838400 0.808259 0.133693 0.069 Uiso calc 1 . .
C C40 0.3174(4) -0.1621(4) 0.0713(3) 0.0555(13) Uani d 1 . .
H H40 0.397743 -0.137270 0.082813 0.067 Uiso calc 1 . .
C C41 0.2561(4) -0.2598(4) 0.0119(4) 0.0600(14) Uani d 1 . .
H H41 0.293855 -0.299850 -0.017452 0.072 Uiso calc 1 . .
C C42 0.1388(4) -0.2987(3) -0.0044(3) 0.0419(10) Uani d 1 . .
C C43 0.0893(4) -0.2333(3) 0.0350(3) 0.0483(11) Uani d 1 . .
H H43 0.008513 -0.254493 0.022820 0.058 Uiso calc 1 . .
C C44 0.1567(4) -0.1368(3) 0.0923(3) 0.0464(11) Uani d 1 . .
H H44 0.120298 -0.092934 0.118602 0.056 Uiso calc 1 . .
C C45 0.0715(4) -0.4002(4) -0.0610(3) 0.0470(11) Uani d 1 . .
C C46 0.0100(4) -0.4851(3) -0.1066(3) 0.0468(11) Uani d 1 . .
C C47 -0.0649(4) -0.5861(3) -0.1609(3) 0.0466(11) Uani d 1 . .
C C48 -0.0220(5) -0.6593(4) -0.1977(3) 0.0590(13) Uani d 1 . .
H H48 0.058499 -0.642711 -0.186536 0.071 Uiso calc 1 . .
C C49 -0.0926(5) -0.7556(4) -0.2500(4) 0.0711(16) Uani d 1 . .
H H49 -0.060809 -0.805330 -0.273686 0.085 Uiso calc 1 . .
C C50 -0.2091(5) -0.7803(4) -0.2681(4) 0.0692(16) Uani d 1 . .
H H50 -0.258630 -0.846348 -0.306387 0.083 Uiso calc 1 . .
C C51 -0.2539(5) -0.7089(4) -0.2306(4) 0.0693(16) Uani d 1 . .
H H51 -0.334433 -0.726301 -0.241841 0.083 Uiso calc 1 . .
C C52 -0.1818(4) -0.6112(4) -0.1761(4) 0.0618(14) Uani d 1 . .
H H52 -0.212778 -0.562268 -0.149741 0.074 Uiso calc 1 . .
C C53 0.4027(7) 0.2640(6) 0.6845(6) 0.110(3) Uani d 1 . .
H H53A 0.407802 0.266389 0.625938 0.132 Uiso calc 1 . .
H H53B 0.433915 0.210544 0.698022 0.132 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Cu1 N1 . . 176.66(12) ?
O Cu1 Cl2 . . 85.93(7) ?
N1 Cu1 Cl2 . . 97.34(9) ?
O Cu1 Cl3 . . 84.70(8) ?
N1 Cu1 Cl3 . . 92.56(10) ?
Cl2 Cu1 Cl3 . . 132.72(4) ?
O Cu1 Cl1 . . 83.27(8) ?
N1 Cu1 Cl1 . . 95.83(10) ?
Cl2 Cu1 Cl1 . . 116.16(4) ?
Cl3 Cu1 Cl1 . . 108.55(4) ?
O Cu2 N2 . . 176.97(12) ?
O Cu2 Cl1 . . 87.21(8) ?
N2 Cu2 Cl1 . . 95.20(10) ?
O Cu2 Cl4 . . 85.66(8) ?
N2 Cu2 Cl4 . . 94.47(10) ?
Cl1 Cu2 Cl4 . . 124.17(4) ?
O Cu2 Cl5 . . 81.79(7) ?
N2 Cu2 Cl5 . . 95.42(10) ?
Cl1 Cu2 Cl5 . . 118.83(4) ?
Cl4 Cu2 Cl5 . . 114.72(4) ?
O Cu3 N3 . . 176.99(12) ?
O Cu3 Cl6 . . 86.45(8) ?
N3 Cu3 Cl6 . . 95.31(10) ?
O Cu3 Cl4 . . 84.86(8) ?
N3 Cu3 Cl4 . . 92.14(10) ?
Cl6 Cu3 Cl4 . . 130.17(4) ?
O Cu3 Cl2 . . 83.24(7) ?
N3 Cu3 Cl2 . . 97.90(9) ?
Cl6 Cu3 Cl2 . . 120.96(4) ?
Cl4 Cu3 Cl2 . . 106.52(4) ?
O Cu4 N4 . . 177.76(12) ?
O Cu4 Cl5 . . 85.09(8) ?
N4 Cu4 Cl5 . . 96.99(11) ?
O Cu4 Cl6 . . 84.95(8) ?
N4 Cu4 Cl6 . . 94.70(11) ?
Cl5 Cu4 Cl6 . . 119.74(4) ?
O Cu4 Cl3 . . 84.53(8) ?
N4 Cu4 Cl3 . . 93.68(11) ?
Cl5 Cu4 Cl3 . . 120.61(4) ?
Cl6 Cu4 Cl3 . . 117.27(4) ?
Cu2 Cl1 Cu1 . . 79.49(3) ?
Cu1 Cl2 Cu3 . . 80.10(3) ?
Cu1 Cl3 Cu4 . . 80.64(3) ?
Cu2 Cl4 Cu3 . . 80.09(3) ?
Cu4 Cl5 Cu2 . . 81.16(3) ?
Cu3 Cl6 Cu4 . . 80.40(3) ?
Cu3 O Cu1 . . 109.47(11) ?
Cu3 O Cu2 . . 109.29(12) ?
Cu1 O Cu2 . . 109.31(12) ?
Cu3 O Cu4 . . 107.57(12) ?
Cu1 O Cu4 . . 109.67(12) ?
Cu2 O Cu4 . . 111.50(11) ?
C1 N1 C5 . . 116.9(3) ?
C1 N1 Cu1 . . 124.6(3) ?
C5 N1 Cu1 . . 118.4(3) ?
C18 N2 C14 . . 116.9(3) ?
C18 N2 Cu2 . . 122.2(3) ?
C14 N2 Cu2 . . 120.9(3) ?
C31 N3 C27 . . 118.0(4) ?
C31 N3 Cu3 . . 119.7(3) ?
C27 N3 Cu3 . . 121.9(3) ?
C40 N4 C44 . . 117.1(4) ?
C40 N4 Cu4 . . 118.9(3) ?
C44 N4 Cu4 . . 123.8(3) ?
N1 C1 C2 . . 123.7(4) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 119.4(4) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C2 C3 C4 . . 117.3(4) ?
C2 C3 C6 . . 121.7(4) ?
C4 C3 C6 . . 121.0(4) ?
C5 C4 C3 . . 119.4(4) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
N1 C5 C4 . . 123.3(4) ?
N1 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
C7 C6 C3 . . 178.0(4) ?
C6 C7 C8 . . 178.5(4) ?
C13 C8 C9 . . 119.1(4) ?
C13 C8 C7 . . 120.8(4) ?
C9 C8 C7 . . 120.1(4) ?
C10 C9 C8 . . 119.7(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C11 C10 C9 . . 120.4(4) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 119.9(4) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C13 C12 C11 . . 120.5(4) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C8 . . 120.3(4) ?
C12 C13 H13 . . 119.9 ?
C8 C13 H13 . . 119.9 ?
N2 C14 C15 . . 123.2(4) ?
N2 C14 H14 . . 118.4 ?
C15 C14 H14 . . 118.4 ?
C14 C15 C16 . . 120.3(4) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C17 . . 116.8(4) ?
C15 C16 C19 . . 120.1(4) ?
C17 C16 C19 . . 123.2(4) ?
C18 C17 C16 . . 119.4(4) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
N2 C18 C17 . . 123.4(4) ?
N2 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
C20 C19 C16 . . 174.1(5) ?
C19 C20 C21 . . 178.3(5) ?
C22 C21 C26 . . 120.2(4) ?
C22 C21 C20 . . 119.6(4) ?
C26 C21 C20 . . 120.2(4) ?
C23 C22 C21 . . 120.1(4) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 120.2(4) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.6(4) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.2(4) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C21 C26 C25 . . 118.7(4) ?
C21 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
N3 C27 C28 . . 122.8(4) ?
N3 C27 H27 . . 118.6 ?
C28 C27 H27 . . 118.6 ?
C27 C28 C29 . . 119.3(4) ?
C27 C28 H28 . . 120.3 ?
C29 C28 H28 . . 120.3 ?
C30 C29 C28 . . 117.8(4) ?
C30 C29 C32 . . 120.4(4) ?
C28 C29 C32 . . 121.8(4) ?
C31 C30 C29 . . 118.9(4) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
N3 C31 C30 . . 123.2(4) ?
N3 C31 H31 . . 118.4 ?
C30 C31 H31 . . 118.4 ?
C33 C32 C29 . . 178.5(6) ?
C32 C33 C34 . . 176.9(6) ?
C39 C34 C35 . . 118.9(4) ?
C39 C34 C33 . . 119.5(4) ?
C35 C34 C33 . . 121.6(4) ?
C36 C35 C34 . . 120.6(4) ?
C36 C35 H35 . . 119.7 ?
C34 C35 H35 . . 119.7 ?
C37 C36 C35 . . 119.7(4) ?
C37 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C36 C37 C38 . . 121.1(4) ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
C37 C38 C39 . . 119.3(5) ?
C37 C38 H38 . . 120.3 ?
C39 C38 H38 . . 120.3 ?
C34 C39 C38 . . 120.3(5) ?
C34 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
N4 C40 C41 . . 123.4(4) ?
N4 C40 H40 . . 118.3 ?
C41 C40 H40 . . 118.3 ?
C40 C41 C42 . . 119.3(5) ?
C40 C41 H41 . . 120.3 ?
C42 C41 H41 . . 120.3 ?
C43 C42 C41 . . 116.6(4) ?
C43 C42 C45 . . 120.9(4) ?
C41 C42 C45 . . 122.5(4) ?
C42 C43 C44 . . 119.9(4) ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
N4 C44 C43 . . 123.3(4) ?
N4 C44 H44 . . 118.3 ?
C43 C44 H44 . . 118.3 ?
C46 C45 C42 . . 176.3(5) ?
C45 C46 C47 . . 179.1(6) ?
C48 C47 C52 . . 119.0(4) ?
C48 C47 C46 . . 120.9(5) ?
C52 C47 C46 . . 120.1(5) ?
C49 C48 C47 . . 121.5(5) ?
C49 C48 H48 . . 119.3 ?
C47 C48 H48 . . 119.3 ?
C48 C49 C50 . . 120.0(6) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C51 . . 119.6(5) ?
C49 C50 H50 . . 120.2 ?
C51 C50 H50 . . 120.2 ?
C50 C51 C52 . . 120.4(5) ?
C50 C51 H51 . . 119.8 ?
C52 C51 H51 . . 119.8 ?
C47 C52 C51 . . 119.5(5) ?
C47 C52 H52 . . 120.2 ?
C51 C52 H52 . . 120.2 ?
Cl8 C53 Cl7 . . 113.3(5) ?
Cl8 C53 H53A . . 108.9 ?
Cl7 C53 H53A . . 108.9 ?
Cl8 C53 H53B . . 108.9 ?
Cl7 C53 H53B . . 108.9 ?
H53A C53 H53B . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O . 1.904(2) ?
Cu1 N1 . 1.976(3) ?
Cu1 Cl2 . 2.3581(10) ?
Cu1 Cl3 . 2.4098(11) ?
Cu1 Cl1 . 2.5036(11) ?
Cu2 O . 1.910(2) ?
Cu2 N2 . 1.986(3) ?
Cu2 Cl1 . 2.3586(10) ?
Cu2 Cl4 . 2.3918(10) ?
Cu2 Cl5 . 2.4874(10) ?
Cu3 O . 1.895(2) ?
Cu3 N3 . 1.972(3) ?
Cu3 Cl6 . 2.3586(11) ?
Cu3 Cl4 . 2.4316(11) ?
Cu3 Cl2 . 2.4602(10) ?
Cu4 O . 1.911(2) ?
Cu4 N4 . 1.982(3) ?
Cu4 Cl5 . 2.3666(11) ?
Cu4 Cl6 . 2.3987(11) ?
Cu4 Cl3 . 2.4101(11) ?
Cl7 C53 . 1.727(9) ?
Cl8 C53 . 1.706(9) ?
N1 C1 . 1.331(5) ?
N1 C5 . 1.347(5) ?
N2 C18 . 1.333(5) ?
N2 C14 . 1.338(5) ?
N3 C31 . 1.336(5) ?
N3 C27 . 1.344(5) ?
N4 C40 . 1.312(6) ?
N4 C44 . 1.330(5) ?
C1 C2 . 1.377(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.383(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.398(5) ?
C3 C6 . 1.442(6) ?
C4 C5 . 1.368(6) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 C7 . 1.192(6) ?
C7 C8 . 1.443(5) ?
C8 C13 . 1.386(6) ?
C8 C9 . 1.395(6) ?
C9 C10 . 1.385(6) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.366(7) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.382(7) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.369(6) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.369(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.379(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.395(6) ?
C16 C19 . 1.440(6) ?
C17 C18 . 1.378(6) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.192(6) ?
C20 C21 . 1.441(6) ?
C21 C22 . 1.388(6) ?
C21 C26 . 1.392(6) ?
C22 C23 . 1.376(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.373(7) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(7) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.401(6) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.371(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.403(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.390(6) ?
C29 C32 . 1.441(6) ?
C30 C31 . 1.382(6) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
C32 C33 . 1.185(6) ?
C33 C34 . 1.431(6) ?
C34 C39 . 1.384(7) ?
C34 C35 . 1.391(6) ?
C35 C36 . 1.379(6) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.365(7) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.374(7) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.394(7) ?
C38 H38 . 0.9500 ?
C39 H39 . 0.9500 ?
C40 C41 . 1.387(7) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.392(6) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.371(7) ?
C42 C45 . 1.427(6) ?
C43 C44 . 1.378(6) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.203(6) ?
C46 C47 . 1.436(6) ?
C47 C48 . 1.375(7) ?
C47 C52 . 1.382(7) ?
C48 C49 . 1.368(7) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.369(8) ?
C49 H49 . 0.9500 ?
C50 C51 . 1.377(8) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.394(7) ?
C51 H51 . 0.9500 ?
C52 H52 . 0.9500 ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 Cl2 . 0.95 2.64 3.283(4) 125.6 yes
C4 H4 Cl5 2_656 0.95 2.90 3.697(4) 141.9 yes
C14 H14 Cl5 . 0.95 2.52 3.211(4) 130.0 yes
C17 H17 Cl4 2_666 0.95 2.80 3.609(5) 143.5 yes
C27 H27 Cl6 . 0.95 2.74 3.297(5) 117.8 yes
C31 H31 Cl2 . 0.95 2.71 3.345(4) 125.0 yes
C44 H44 Cl5 . 0.95 2.61 3.257(5) 125.8 yes
C53 H53A Cl1 . 0.99 2.97 3.808(9) 142.5 yes
C53 H53B Cl3 2_656 0.99 2.79 3.771(8) 171.7 yes
C31 H31 \p . 0.95 2.84 3.600(3) 135 yes
C41 H41 Cg1 2_655 0.95 2.78 3.705(6) 165 yes
C43 H43 Cg2 . 0.95 2.73 3.452(2) 150.0(2) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl6 Cu3 O Cu1 . . . . 112.21(11) ?
Cl4 Cu3 O Cu1 . . . . -116.90(11) ?
Cl2 Cu3 O Cu1 . . . . -9.55(10) ?
Cl6 Cu3 O Cu2 . . . . -128.10(10) ?
Cl4 Cu3 O Cu2 . . . . 2.78(9) ?
Cl2 Cu3 O Cu2 . . . . 110.14(10) ?
Cl6 Cu3 O Cu4 . . . . -6.90(10) ?
Cl4 Cu3 O Cu4 . . . . 123.99(10) ?
Cl2 Cu3 O Cu4 . . . . -128.66(11) ?
C5 N1 C1 C2 . . . . -0.8(7) ?
Cu1 N1 C1 C2 . . . . -177.7(3) ?
N1 C1 C2 C3 . . . . 0.1(7) ?
C1 C2 C3 C4 . . . . 0.6(6) ?
C1 C2 C3 C6 . . . . -178.1(4) ?
C2 C3 C4 C5 . . . . -0.6(7) ?
C6 C3 C4 C5 . . . . 178.1(4) ?
C1 N1 C5 C4 . . . . 0.8(7) ?
Cu1 N1 C5 C4 . . . . 177.9(4) ?
C3 C4 C5 N1 . . . . -0.1(7) ?
C13 C8 C9 C10 . . . . -1.7(7) ?
C7 C8 C9 C10 . . . . 177.2(4) ?
C8 C9 C10 C11 . . . . 1.6(7) ?
C9 C10 C11 C12 . . . . -0.7(8) ?
C10 C11 C12 C13 . . . . -0.2(8) ?
C11 C12 C13 C8 . . . . 0.1(7) ?
C9 C8 C13 C12 . . . . 0.9(7) ?
C7 C8 C13 C12 . . . . -178.0(4) ?
C18 N2 C14 C15 . . . . 0.3(6) ?
Cu2 N2 C14 C15 . . . . -177.0(3) ?
N2 C14 C15 C16 . . . . 0.2(7) ?
C14 C15 C16 C17 . . . . -0.6(6) ?
C14 C15 C16 C19 . . . . 179.2(4) ?
C15 C16 C17 C18 . . . . 0.4(7) ?
C19 C16 C17 C18 . . . . -179.4(4) ?
C14 N2 C18 C17 . . . . -0.5(7) ?
Cu2 N2 C18 C17 . . . . 176.7(4) ?
C16 C17 C18 N2 . . . . 0.1(7) ?
C26 C21 C22 C23 . . . . 0.9(7) ?
C20 C21 C22 C23 . . . . -179.7(4) ?
C21 C22 C23 C24 . . . . -0.3(8) ?
C22 C23 C24 C25 . . . . 0.3(8) ?
C23 C24 C25 C26 . . . . -0.9(7) ?
C22 C21 C26 C25 . . . . -1.5(6) ?
C20 C21 C26 C25 . . . . 179.1(4) ?
C24 C25 C26 C21 . . . . 1.5(7) ?
C31 N3 C27 C28 . . . . -0.3(7) ?
Cu3 N3 C27 C28 . . . . 172.6(4) ?
N3 C27 C28 C29 . . . . 1.1(7) ?
C27 C28 C29 C30 . . . . -2.0(7) ?
C27 C28 C29 C32 . . . . -179.5(4) ?
C28 C29 C30 C31 . . . . 2.2(7) ?
C32 C29 C30 C31 . . . . 179.7(4) ?
C27 N3 C31 C30 . . . . 0.5(7) ?
Cu3 N3 C31 C30 . . . . -172.5(3) ?
C29 C30 C31 N3 . . . . -1.5(7) ?
C39 C34 C35 C36 . . . . 1.3(7) ?
C33 C34 C35 C36 . . . . 179.9(4) ?
C34 C35 C36 C37 . . . . -0.7(7) ?
C35 C36 C37 C38 . . . . 0.0(7) ?
C36 C37 C38 C39 . . . . 0.1(8) ?
C35 C34 C39 C38 . . . . -1.2(7) ?
C33 C34 C39 C38 . . . . -179.9(5) ?
C37 C38 C39 C34 . . . . 0.5(8) ?
C44 N4 C40 C41 . . . . -2.9(8) ?
Cu4 N4 C40 C41 . . . . 173.1(4) ?
N4 C40 C41 C42 . . . . -1.5(9) ?
C40 C41 C42 C43 . . . . 5.1(8) ?
C40 C41 C42 C45 . . . . -176.7(5) ?
C41 C42 C43 C44 . . . . -4.3(7) ?
C45 C42 C43 C44 . . . . 177.4(4) ?
C40 N4 C44 C43 . . . . 3.8(7) ?
Cu4 N4 C44 C43 . . . . -172.0(4) ?
C42 C43 C44 N4 . . . . -0.1(8) ?
C52 C47 C48 C49 . . . . 1.0(8) ?
C46 C47 C48 C49 . . . . -179.6(5) ?
C47 C48 C49 C50 . . . . 1.3(9) ?
C48 C49 C50 C51 . . . . -2.5(9) ?
C49 C50 C51 C52 . . . . 1.6(9) ?
C48 C47 C52 C51 . . . . -2.0(8) ?
C46 C47 C52 C51 . . . . 178.6(5) ?
C50 C51 C52 C47 . . . . 0.7(9) ?

_cod_database_fobs_code 2243704
