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#$Date: 2020-06-05 12:50:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126449.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_7126449
loop_
_publ_author_name
'Schäfer, Dominic'
'Fink, Fabian'
'Kleinschmidt, Denise'
'Keisers, Kristina'
'Thomas, Fabian'
'Hoffmann, Alexander'
'Pich, Andrij'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 Enhanced catalytic activity of copper complexes in microgels for aerobic
 oxidation of benzyl alcohols.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5601
_journal_page_last               5604
_journal_paper_doi               10.1039/d0cc02433c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C8 H11 Cl2 Cu N5), H2 O'
_chemical_formula_sum            'C16 H24 Cl4 Cu2 N10 O'
_chemical_formula_weight         641.33
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-03-06 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.78(3)
_cell_angle_beta                 103.66(3)
_cell_angle_gamma                96.17(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7357(15)
_cell_length_b                   12.816(3)
_cell_length_c                   13.522(3)
_cell_measurement_reflns_used    13336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.78
_cell_volume                     1190.6(6)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      ' 1227 frames, detector distance = 60 mm'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8358
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.772
_diffrn_source                   'Genix Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.1365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+9.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3873
_reflns_number_total             4269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02433c2.cif
_cod_data_source_block           C1
_cod_depositor_comments          'Adding full bibliography for 7126449.cif.'
_cod_original_cell_volume        1190.6(5)
_cod_database_code               7126449
_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_min   0.773
_shelx_estimated_absorpt_t_max   0.839
_exptl_absorpt_special_details
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
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
Cl1 Cl 0.12336(19) 0.68520(14) 0.71537(12) 0.0263(4) Uani 1 1 d . . . . .
O1 O 0.6227(7) 1.0242(5) 0.7794(5) 0.0327(11) Uani 1 1 d . . . . .
H105 H 0.645(14) 1.056(9) 0.735(9) 0.06(3) Uiso 1 1 d . . . . .
N1 N 0.7950(7) 0.8415(5) 0.9470(5) 0.0237(11) Uani 1 1 d . . . . .
C1 C 0.7985(8) 0.7457(5) 0.8494(5) 0.0223(13) Uani 1 1 d . . . . .
H1 H 0.928955 0.746817 0.851818 0.027 Uiso 1 1 calc R U . . .
Cu2 Cu 0.40012(9) 0.75292(7) 0.84813(6) 0.0216(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2794(2) 0.75291(14) 0.98750(13) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.6311(7) 0.8662(5) 0.9611(4) 0.0230(11) Uani 1 1 d . . . . .
C2 C 0.9332(8) 0.9093(6) 1.0367(5) 0.0243(13) Uani 1 1 d . . . . .
H2 H 1.058216 0.906439 1.047880 0.029 Uiso 1 1 calc R U . . .
Cu3 Cu -0.16917(10) 0.29706(7) 0.59842(6) 0.0242(2) Uani 1 1 d . . . . .
Cl3 Cl -0.3872(2) 0.38336(15) 0.53644(14) 0.0298(4) Uani 1 1 d . . . . .
N3 N 0.7261(7) 0.6395(5) 0.8550(4) 0.0230(11) Uani 1 1 d . . . . .
C3 C 0.8609(9) 0.9839(6) 1.1098(5) 0.0259(14) Uani 1 1 d . . . . .
H3 H 0.924785 1.043508 1.179348 0.031 Uiso 1 1 calc R U . . .
Cl4 Cl -0.3609(2) 0.17280(15) 0.62937(15) 0.0315(4) Uani 1 1 d . . . . .
N4 N 0.5489(7) 0.6163(5) 0.8520(4) 0.0230(11) Uani 1 1 d . . . . .
C4 C 0.6741(9) 0.9526(5) 1.0591(5) 0.0231(13) Uani 1 1 d . . . . .
H4 H 0.587770 0.988538 1.090652 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5152(7) 0.7761(5) 0.7353(5) 0.0237(11) Uani 1 1 d . . . . .
C5 C 0.8158(9) 0.5602(6) 0.8757(6) 0.0279(14) Uani 1 1 d . . . . .
H5 H 0.940023 0.558023 0.881493 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6913(10) 0.4849(6) 0.8865(6) 0.0311(15) Uani 1 1 d . . . . .
H6 H 0.711001 0.419349 0.901326 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5319(9) 0.5225(6) 0.8717(5) 0.0281(14) Uani 1 1 d . . . . .
H7 H 0.421690 0.485347 0.875116 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7017(9) 0.7560(6) 0.7419(6) 0.0279(14) Uani 1 1 d . . . . .
H8A H 0.774701 0.819763 0.734665 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.695546 0.685042 0.678729 0.033 Uiso 1 1 calc R U . . .
N21 N 0.2040(7) 0.2800(5) 0.6964(4) 0.0216(11) Uani 1 1 d . . . . .
C21 C 0.2268(8) 0.2799(5) 0.5920(5) 0.0237(13) Uani 1 1 d . . . . .
H21 H 0.356026 0.275977 0.594163 0.028 Uiso 1 1 calc R U . . .
N22 N 0.0475(7) 0.3002(5) 0.7218(4) 0.0244(11) Uani 1 1 d . . . . .
C22 C 0.3204(8) 0.2621(5) 0.7767(5) 0.0236(13) Uani 1 1 d . . . . .
H22 H 0.436630 0.244786 0.776078 0.028 Uiso 1 1 calc R U . . .
N23 N 0.1113(7) 0.1779(5) 0.5012(4) 0.0242(11) Uani 1 1 d . . . . .
C23 C 0.2416(9) 0.2732(5) 0.8600(5) 0.0261(14) Uani 1 1 d . . . . .
H23 H 0.290965 0.266307 0.928249 0.031 Uiso 1 1 calc R U . . .
N24 N -0.0741(7) 0.1619(5) 0.4778(5) 0.0268(12) Uani 1 1 d . . . . .
C24 C 0.0736(9) 0.2966(5) 0.8218(5) 0.0242(13) Uani 1 1 d . . . . .
H24 H -0.013023 0.308725 0.861954 0.029 Uiso 1 1 calc R U . . .
N25 N 0.0026(7) 0.4026(4) 0.5662(4) 0.0204(11) Uani 1 1 d D . . . .
C25 C 0.1610(9) 0.0839(6) 0.4391(5) 0.0270(14) Uani 1 1 d . . . . .
H25 H 0.281777 0.073756 0.442509 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0046(10) 0.0065(6) 0.3708(5) 0.0297(15) Uani 1 1 d . . . . .
H26 H -0.005612 -0.067037 0.316135 0.036 Uiso 1 1 calc R U . . .
C27 C -0.1378(9) 0.0583(6) 0.3980(6) 0.0299(15) Uani 1 1 d . . . . .
H27 H -0.263284 0.023743 0.363940 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1926(8) 0.3892(5) 0.5775(5) 0.0225(13) Uani 1 1 d . . . . .
H28A H 0.274128 0.455376 0.642219 0.027 Uiso 1 1 calc R U . . .
H28B H 0.224276 0.389701 0.510891 0.027 Uiso 1 1 calc R U . . .
H100 H 0.443(10) 0.741(6) 0.671(6) 0.021(18) Uiso 1 1 d . . . . .
H101 H 0.523(11) 0.857(8) 0.744(7) 0.04(2) Uiso 1 1 d . . . . .
H102 H -0.049(9) 0.388(6) 0.497(2) 0.021(18) Uiso 1 1 d D . . . .
H103 H 0.006(10) 0.473(3) 0.609(5) 0.027(19) Uiso 1 1 d D . . . .
H104 H 0.630(9) 1.079(6) 0.829(6) 0.015(18) Uiso 1 1 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'
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'
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
H105 O1 H104 98(8) . . ?
C2 N1 N2 110.4(5) . . ?
C2 N1 C1 129.2(5) . . ?
N2 N1 C1 120.1(5) . . ?
N3 C1 N1 109.6(5) . . ?
N3 C1 C8 112.7(5) . . ?
N1 C1 C8 112.2(5) . . ?
N3 C1 H1 107.4 . . ?
N1 C1 H1 107.4 . . ?
C8 C1 H1 107.4 . . ?
N5 Cu2 N2 83.9(2) . . ?
N5 Cu2 N4 90.0(2) . . ?
N2 Cu2 N4 87.0(2) . . ?
N5 Cu2 Cl1 89.36(16) . . ?
N2 Cu2 Cl1 159.56(16) . . ?
N4 Cu2 Cl1 112.34(15) . . ?
N5 Cu2 Cl2 172.30(19) . . ?
N2 Cu2 Cl2 90.90(15) . . ?
N4 Cu2 Cl2 95.44(15) . . ?
Cl1 Cu2 Cl2 93.64(6) . . ?
C4 N2 N1 105.1(5) . . ?
C4 N2 Cu2 137.2(4) . . ?
N1 N2 Cu2 116.7(4) . . ?
N1 C2 C3 107.8(6) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
N25 Cu3 N22 87.8(2) . . ?
N25 Cu3 N24 82.6(2) . . ?
N22 Cu3 N24 88.0(2) . . ?
N25 Cu3 Cl3 85.38(16) . . ?
N22 Cu3 Cl3 149.56(17) . . ?
N24 Cu3 Cl3 120.27(15) . . ?
N25 Cu3 Cl4 177.86(16) . . ?
N22 Cu3 Cl4 92.50(17) . . ?
N24 Cu3 Cl4 95.32(16) . . ?
Cl3 Cu3 Cl4 95.42(7) . . ?
N4 N3 C5 111.4(5) . . ?
N4 N3 C1 119.2(5) . . ?
C5 N3 C1 129.0(5) . . ?
C2 C3 C4 104.8(6) . . ?
C2 C3 H3 127.6 . . ?
C4 C3 H3 127.6 . . ?
C7 N4 N3 104.3(5) . . ?
C7 N4 Cu2 139.4(4) . . ?
N3 N4 Cu2 115.1(4) . . ?
N2 C4 C3 111.7(6) . . ?
N2 C4 H4 124.1 . . ?
C3 C4 H4 124.1 . . ?
C8 N5 Cu2 117.9(4) . . ?
C8 N5 H100 112(5) . . ?
Cu2 N5 H100 110(5) . . ?
C8 N5 H101 106(5) . . ?
Cu2 N5 H101 108(5) . . ?
H100 N5 H101 102(7) . . ?
C6 C5 N3 106.0(6) . . ?
C6 C5 H5 127.0 . . ?
N3 C5 H5 127.0 . . ?
C5 C6 C7 106.2(6) . . ?
C5 C6 H6 126.9 . . ?
C7 C6 H6 126.9 . . ?
N4 C7 C6 112.2(6) . . ?
N4 C7 H7 123.9 . . ?
C6 C7 H7 123.9 . . ?
N5 C8 C1 113.8(5) . . ?
N5 C8 H8A 108.8 . . ?
C1 C8 H8A 108.8 . . ?
N5 C8 H8AB 108.8 . . ?
C1 C8 H8AB 108.8 . . ?
H8A C8 H8AB 107.7 . . ?
C22 N21 N22 111.4(5) . . ?
C22 N21 C21 128.7(5) . . ?
N22 N21 C21 119.9(5) . . ?
N23 C21 N21 109.3(5) . . ?
N23 C21 C28 112.7(5) . . ?
N21 C21 C28 111.6(5) . . ?
N23 C21 H21 107.7 . . ?
N21 C21 H21 107.7 . . ?
C28 C21 H21 107.7 . . ?
C24 N22 N21 104.3(5) . . ?
C24 N22 Cu3 136.5(4) . . ?
N21 N22 Cu3 117.9(4) . . ?
N21 C22 C23 107.9(6) . . ?
N21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
C25 N23 N24 111.1(5) . . ?
C25 N23 C21 128.3(5) . . ?
N24 N23 C21 120.1(5) . . ?
C22 C23 C24 104.2(5) . . ?
C22 C23 H23 127.9 . . ?
C24 C23 H23 127.9 . . ?
C27 N24 N23 105.1(5) . . ?
C27 N24 Cu3 139.8(5) . . ?
N23 N24 Cu3 113.9(4) . . ?
N22 C24 C23 112.2(6) . . ?
N22 C24 H24 123.9 . . ?
C23 C24 H24 123.9 . . ?
C28 N25 Cu3 119.4(4) . . ?
C28 N25 H102 107(5) . . ?
Cu3 N25 H102 103(5) . . ?
C28 N25 H103 107(5) . . ?
Cu3 N25 H103 109(5) . . ?
H102 N25 H103 111(7) . . ?
N23 C25 C26 107.1(6) . . ?
N23 C25 H25 126.5 . . ?
C26 C25 H25 126.5 . . ?
C25 C26 C27 105.6(6) . . ?
C25 C26 H26 127.2 . . ?
C27 C26 H26 127.2 . . ?
N24 C27 C26 111.1(6) . . ?
N24 C27 H27 124.5 . . ?
C26 C27 H27 124.5 . . ?
N25 C28 C21 113.5(5) . . ?
N25 C28 H28A 108.9 . . ?
C21 C28 H28A 108.9 . . ?
N25 C28 H28B 108.9 . . ?
C21 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
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
Cl1 Cu2 2.2890(19) . ?
O1 H105 0.86(11) . ?
O1 H104 0.77(8) . ?
N1 C2 1.345(8) . ?
N1 N2 1.378(7) . ?
N1 C1 1.457(8) . ?
C1 N3 1.449(8) . ?
C1 C8 1.528(9) . ?
C1 H1 1.0000 . ?
Cu2 N5 2.028(5) . ?
Cu2 N2 2.053(6) . ?
Cu2 N4 2.205(6) . ?
Cu2 Cl2 2.2924(17) . ?
N2 C4 1.328(8) . ?
C2 C3 1.381(9) . ?
C2 H2 0.9500 . ?
Cu3 N25 2.022(5) . ?
Cu3 N22 2.052(5) . ?
Cu3 N24 2.244(6) . ?
Cu3 Cl3 2.2719(19) . ?
Cu3 Cl4 2.2735(19) . ?
N3 N4 1.360(7) . ?
N3 C5 1.362(9) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9500 . ?
N4 C7 1.320(9) . ?
C4 H4 0.9500 . ?
N5 C8 1.480(8) . ?
N5 H100 0.84(8) . ?
N5 H101 0.99(9) . ?
C5 C6 1.359(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
N21 C22 1.343(8) . ?
N21 N22 1.360(7) . ?
N21 C21 1.463(8) . ?
C21 N23 1.451(8) . ?
C21 C28 1.523(9) . ?
C21 H21 1.0000 . ?
N22 C24 1.337(8) . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
N23 C25 1.356(8) . ?
N23 N24 1.370(7) . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
N24 C27 1.328(9) . ?
C24 H24 0.9500 . ?
N25 C28 1.477(8) . ?
N25 H102 0.87(2) . ?
N25 H103 0.88(2) . ?
C25 C26 1.366(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
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
O1 H105 Cl4 0.86(11) 2.41(11) 3.251(6) 163(9) 1_665 yes
C1 H1 Cl1 1.00 2.61 3.431(6) 139.2 1_655 yes
C2 H2 Cl2 0.95 2.78 3.561(7) 140.5 1_655 yes
C21 H21 Cl3 1.00 2.71 3.486(6) 134.4 1_655 yes
C21 H21 Cl4 1.00 2.71 3.603(7) 148.7 1_655 yes
C22 H22 Cl4 0.95 2.78 3.559(7) 140.0 1_655 yes
N5 H100 Cl3 0.84(8) 2.59(8) 3.344(6) 150(6) 2_566 yes
N5 H101 O1 0.99(9) 2.04(9) 3.002(8) 162(7) . yes
N25 H102 Cl1 0.87(2) 2.58(3) 3.419(5) 163(6) 2_566 yes
N25 H103 Cl1 0.88(2) 2.52(3) 3.355(6) 159(6) . yes
O1 H104 Cl2 0.77(8) 2.51(8) 3.269(6) 167(7) 2_677 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
C2 N1 C1 N3 104.9(7) . . . . ?
N2 N1 C1 N3 -68.6(7) . . . . ?
C2 N1 C1 C8 -129.1(7) . . . . ?
N2 N1 C1 C8 57.4(7) . . . . ?
C2 N1 N2 C4 2.1(7) . . . . ?
C1 N1 N2 C4 176.7(5) . . . . ?
C2 N1 N2 Cu2 -168.5(4) . . . . ?
C1 N1 N2 Cu2 6.1(7) . . . . ?
N2 N1 C2 C3 -2.7(7) . . . . ?
C1 N1 C2 C3 -176.7(6) . . . . ?
N1 C1 N3 N4 64.3(7) . . . . ?
C8 C1 N3 N4 -61.3(7) . . . . ?
N1 C1 N3 C5 -107.3(7) . . . . ?
C8 C1 N3 C5 127.0(7) . . . . ?
N1 C2 C3 C4 2.1(7) . . . . ?
C5 N3 N4 C7 0.2(7) . . . . ?
C1 N3 N4 C7 -172.8(5) . . . . ?
C5 N3 N4 Cu2 169.8(4) . . . . ?
C1 N3 N4 Cu2 -3.2(7) . . . . ?
N1 N2 C4 C3 -0.8(7) . . . . ?
Cu2 N2 C4 C3 166.9(5) . . . . ?
C2 C3 C4 N2 -0.8(8) . . . . ?
N4 N3 C5 C6 -0.2(7) . . . . ?
C1 N3 C5 C6 172.0(6) . . . . ?
N3 C5 C6 C7 0.0(7) . . . . ?
N3 N4 C7 C6 -0.3(7) . . . . ?
Cu2 N4 C7 C6 -165.7(5) . . . . ?
C5 C6 C7 N4 0.2(8) . . . . ?
Cu2 N5 C8 C1 -12.8(8) . . . . ?
N3 C1 C8 N5 72.2(7) . . . . ?
N1 C1 C8 N5 -52.1(7) . . . . ?
C22 N21 C21 N23 107.7(7) . . . . ?
N22 N21 C21 N23 -72.1(7) . . . . ?
C22 N21 C21 C28 -126.9(7) . . . . ?
N22 N21 C21 C28 53.3(7) . . . . ?
C22 N21 N22 C24 1.4(7) . . . . ?
C21 N21 N22 C24 -178.7(5) . . . . ?
C22 N21 N22 Cu3 -167.6(4) . . . . ?
C21 N21 N22 Cu3 12.2(7) . . . . ?
N22 N21 C22 C23 -1.5(7) . . . . ?
C21 N21 C22 C23 178.7(6) . . . . ?
N21 C21 N23 C25 -107.1(7) . . . . ?
C28 C21 N23 C25 128.2(7) . . . . ?
N21 C21 N23 N24 64.5(7) . . . . ?
C28 C21 N23 N24 -60.3(7) . . . . ?
N21 C22 C23 C24 0.9(7) . . . . ?
C25 N23 N24 C27 -2.0(7) . . . . ?
C21 N23 N24 C27 -174.9(6) . . . . ?
C25 N23 N24 Cu3 168.4(4) . . . . ?
C21 N23 N24 Cu3 -4.5(7) . . . . ?
N21 N22 C24 C23 -0.8(7) . . . . ?
Cu3 N22 C24 C23 165.0(5) . . . . ?
C22 C23 C24 N22 0.0(8) . . . . ?
N24 N23 C25 C26 2.4(8) . . . . ?
C21 N23 C25 C26 174.5(6) . . . . ?
N23 C25 C26 C27 -1.7(8) . . . . ?
N23 N24 C27 C26 0.9(7) . . . . ?
Cu3 N24 C27 C26 -165.4(5) . . . . ?
C25 C26 C27 N24 0.5(8) . . . . ?
Cu3 N25 C28 C21 11.0(7) . . . . ?
N23 C21 C28 N25 57.9(7) . . . . ?
N21 C21 C28 N25 -65.5(7) . . . . ?
