#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:30:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237180.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_7237180
loop_
_publ_author_name
'Szimhardt, Norbert'
'Wurzenberger, Maximilian H. H.'
'Zeisel, Lukas'
'Gruhne, Michael S.'
'Lommel, Marcus'
'Stierstorfer, Jörg'
_publ_section_title
;
 Maximization of the energy capability level in transition metal complexes
 through application of 1-amino- and 2-amino-5H-tetrazole ligands
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16257
_journal_paper_doi               10.1039/C8TA06326E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '	C6 H18 Cu N30, 2(C H3 N5), 2(Cl O4)'
_chemical_formula_sum            'C8 H24 Cl2 Cu N40 O8'
_chemical_formula_weight         943.11
_chemical_name_common
'hexakis(2-aminotetrazolyl)copper(II) perchlorate * 2 2-aminotetrazole'
_chemical_name_systematic
;
hexakis(2-aminotetrazolyl)copper(II) perchlorate * 2 2-aminotetrazole
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-07
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.433(6)
_cell_angle_beta                 73.574(6)
_cell_angle_gamma                80.646(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3015(7)
_cell_length_b                   10.8660(7)
_cell_length_c                   16.4236(11)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.6350
_cell_measurement_theta_min      4.5590
_cell_volume                     1725.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  11.00   1.00    7.00    --   29.79 -99.00  90.00   26
  2  ω    -22.00  66.00   1.00    7.00    --   29.79 -99.00  30.00   88
  3  ω     49.00  75.00   1.00    7.00    --   29.79 -99.00  90.00   26
  4  ω    -99.00 -58.00   1.00    7.00    --  -28.70-179.00   0.00   41
  5  ω   -100.00   4.00   1.00    7.00    --  -28.70 -77.00-180.00  104
  6  ω   -101.00  36.00   1.00    7.00    --  -28.70   0.00   0.00  137
  7  ω     60.00 110.00   1.00    7.00    --   29.79 179.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0143145000
_diffrn_orient_matrix_UB_12      0.0627222000
_diffrn_orient_matrix_UB_13      -0.0149549000
_diffrn_orient_matrix_UB_21      -0.0691290000
_diffrn_orient_matrix_UB_22      0.0223667000
_diffrn_orient_matrix_UB_23      0.0182119000
_diffrn_orient_matrix_UB_31      0.0157234000
_diffrn_orient_matrix_UB_32      0.0037627000
_diffrn_orient_matrix_UB_33      0.0387975000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13551
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         4.130
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0403
_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)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5061
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           mx
_cod_database_code               7237180
_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   0.717
_shelx_estimated_absorpt_t_max   0.916
_shelxl_version_number           2013-4
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
Cu1 Cu 0.0000 1.0000 0.0000 0.01505(13) Uani 1 2 d S . P
N1 N 0.1950(2) 0.6734(2) -0.11250(15) 0.0192(6) Uani 1 1 d . . .
N2 N 0.2797(2) 0.6975(2) -0.07095(14) 0.0155(5) Uani 1 1 d . . .
N3 N 0.2410(2) 0.7978(2) -0.03128(14) 0.0161(5) Uani 1 1 d . . .
N4 N 0.1207(2) 0.8439(2) -0.04750(14) 0.0154(5) Uani 1 1 d . . .
N5 N 0.3983(3) 0.6175(2) -0.06814(19) 0.0202(6) Uani 1 1 d . . .
N6 N -0.1102(3) 0.8453(2) 0.25637(15) 0.0217(6) Uani 1 1 d . . .
N7 N 0.0249(2) 0.8377(2) 0.23333(14) 0.0166(5) Uani 1 1 d . . .
N8 N 0.0813(2) 0.8757(2) 0.15329(14) 0.0174(5) Uani 1 1 d . . .
N9 N -0.0256(2) 0.9127(2) 0.11975(14) 0.0149(5) Uani 1 1 d . . .
N10 N 0.1008(3) 0.7844(3) 0.29121(19) 0.0257(7) Uani 1 1 d . . .
N11 N 0.3891(2) 1.1199(2) 0.03413(14) 0.0170(5) Uani 1 1 d . . .
N12 N 0.3240(2) 1.2235(2) 0.00121(14) 0.0152(5) Uani 1 1 d . . .
N13 N 0.2105(2) 1.2072(2) -0.01591(14) 0.0178(5) Uani 1 1 d . . .
N14 N 0.1997(2) 1.0857(2) 0.00697(14) 0.0169(5) Uani 1 1 d . . .
N15 N 0.3760(3) 1.3382(2) -0.01349(19) 0.0210(6) Uani 1 1 d . . .
C1 C 0.0968(3) 0.7683(3) -0.09706(17) 0.0181(6) Uani 1 1 d . . .
H1 H 0.0186 0.7814 -0.1186 0.022 Uiso 1 1 calc R U .
C2 C -0.1386(3) 0.8936(3) 0.18288(17) 0.0176(6) Uani 1 1 d . . .
H2 H -0.2284 0.9125 0.1758 0.021 Uiso 1 1 calc R U .
C3 C 0.3085(3) 1.0356(3) 0.03663(17) 0.0176(6) Uani 1 1 d . . .
H3 H 0.3255 0.9491 0.0571 0.021 Uiso 1 1 calc R U .
Cu2 Cu 0.5000 0.0000 0.5000 0.01283(12) Uani 1 2 d S . P
N16 N 0.1497(2) -0.1799(2) 0.47197(14) 0.0171(5) Uani 1 1 d . . .
N17 N 0.2267(2) -0.2638(2) 0.51230(14) 0.0154(5) Uani 1 1 d . . .
N18 N 0.3278(2) -0.2203(2) 0.52756(14) 0.0174(5) Uani 1 1 d . . .
N19 N 0.3181(2) -0.0993(2) 0.49560(14) 0.0175(5) Uani 1 1 d . . .
N20 N 0.1978(3) -0.3869(2) 0.53932(18) 0.0194(6) Uani 1 1 d . . .
N21 N 0.2591(3) 0.3386(2) 0.57843(15) 0.0190(6) Uani 1 1 d . . .
N22 N 0.1943(2) 0.2907(2) 0.53407(14) 0.0164(5) Uani 1 1 d . . .
N23 N 0.2528(2) 0.1834(2) 0.50676(14) 0.0167(5) Uani 1 1 d . . .
N24 N 0.3645(2) 0.1575(2) 0.53448(14) 0.0151(5) Uani 1 1 d . . .
N25 N 0.0726(3) 0.3534(3) 0.51870(19) 0.0245(6) Uani 1 1 d . . .
N26 N 0.6237(2) 0.1338(2) 0.23999(14) 0.0188(5) Uani 1 1 d . . .
N27 N 0.4900(2) 0.1348(2) 0.25882(14) 0.0148(5) Uani 1 1 d . . .
N28 N 0.4295(2) 0.0973(2) 0.33834(14) 0.0156(5) Uani 1 1 d . . .
N29 N 0.5321(2) 0.0687(2) 0.37612(14) 0.0139(5) Uani 1 1 d . . .
N30 N 0.4178(3) 0.1819(3) 0.19830(18) 0.0218(6) Uani 1 1 d . . .
C4 C 0.2108(3) -0.0781(3) 0.46219(17) 0.0169(6) Uani 1 1 d . . .
H4 H 0.1817 0.0013 0.4345 0.020 Uiso 1 1 calc R U .
C5 C 0.3664(3) 0.2524(3) 0.57699(17) 0.0179(6) Uani 1 1 d . . .
H5 H 0.4365 0.2571 0.6030 0.021 Uiso 1 1 calc R U .
C6 C 0.6466(3) 0.0909(3) 0.31584(17) 0.0164(6) Uani 1 1 d . . .
H6 H 0.7345 0.0776 0.3260 0.020 Uiso 1 1 calc R U .
N31 N 0.4923(3) 0.4206(2) 0.26351(16) 0.0265(6) Uani 1 1 d . . .
N32 N 0.5538(2) 0.4551(2) 0.31533(15) 0.0183(5) Uani 1 1 d . . .
N33 N 0.4726(3) 0.4883(3) 0.38713(15) 0.0277(6) Uani 1 1 d . . .
N34 N 0.3480(3) 0.4765(3) 0.38381(16) 0.0286(6) Uani 1 1 d . . .
N35 N 0.6942(3) 0.4582(3) 0.29805(18) 0.0227(6) Uani 1 1 d . . .
C7 C 0.3636(3) 0.4338(3) 0.3092(2) 0.0292(8) Uani 1 1 d . . .
H7 H 0.2901 0.4150 0.2911 0.035 Uiso 1 1 calc R U .
N36 N -0.0513(3) 0.5722(2) 0.18925(16) 0.0273(6) Uani 1 1 d . . .
N37 N 0.0479(3) 0.5141(2) 0.22362(16) 0.0222(6) Uani 1 1 d . . .
N38 N 0.1565(3) 0.4656(3) 0.16940(17) 0.0330(7) Uani 1 1 d . . .
N39 N 0.1296(3) 0.4932(3) 0.09379(17) 0.0337(7) Uani 1 1 d . . .
N40 N 0.0424(3) 0.4995(3) 0.31065(18) 0.0271(6) Uani 1 1 d . . .
C8 C 0.0041(4) 0.5572(3) 0.1077(2) 0.0293(8) Uani 1 1 d . . .
H8 H -0.0403 0.5886 0.0637 0.035 Uiso 1 1 calc R U .
Cl1 Cl 0.03582(7) 0.15808(7) 0.29622(4) 0.01989(17) Uani 1 1 d . . .
O1 O 0.1198(2) 0.1288(2) 0.21373(13) 0.0356(6) Uani 1 1 d . . .
O2 O -0.0239(2) 0.0481(2) 0.34333(14) 0.0354(6) Uani 1 1 d . . .
O3 O -0.0715(2) 0.2568(2) 0.28509(14) 0.0305(6) Uani 1 1 d . . .
O4 O 0.1181(2) 0.1979(2) 0.34199(14) 0.0302(5) Uani 1 1 d . . .
Cl2 Cl 0.48419(8) 0.79632(7) 0.21619(4) 0.02170(18) Uani 1 1 d . . .
O5 O 0.3951(3) 0.7630(3) 0.17314(15) 0.0470(7) Uani 1 1 d . . .
O6 O 0.5323(3) 0.9123(2) 0.17348(16) 0.0423(6) Uani 1 1 d . . .
O7 O 0.4119(3) 0.8079(3) 0.30282(14) 0.0514(8) Uani 1 1 d . . .
O8 O 0.5995(3) 0.7022(2) 0.21141(16) 0.0511(7) Uani 1 1 d . . .
H21A H 0.233(3) -0.424(3) 0.4954(19) 0.022(9) Uiso 1 1 d . . .
H30B H 0.446(3) 0.135(3) 0.1596(19) 0.019(9) Uiso 1 1 d . . .
H25A H 0.025(4) 0.295(3) 0.512(2) 0.035(10) Uiso 1 1 d . . .
H22B H 0.236(3) -0.419(3) 0.585(2) 0.035(10) Uiso 1 1 d . . .
H5B H 0.435(3) 0.643(3) -0.039(2) 0.021(9) Uiso 1 1 d . . .
H35A H 0.731(4) 0.401(4) 0.266(2) 0.050(12) Uiso 1 1 d . . .
H35B H 0.714(4) 0.532(4) 0.264(2) 0.053(12) Uiso 1 1 d . . .
H30A H 0.337(4) 0.181(3) 0.220(2) 0.036(12) Uiso 1 1 d . . .
H25B H 0.096(4) 0.397(4) 0.473(2) 0.049(13) Uiso 1 1 d . . .
H5A H 0.446(3) 0.617(3) -0.124(2) 0.022(8) Uiso 1 1 d . . .
H15B H 0.307(4) 1.393(3) 0.008(2) 0.035(10) Uiso 1 1 d . . .
H10B H 0.181(3) 0.772(3) 0.2656(19) 0.021(10) Uiso 1 1 d . . .
H40B H 0.026(4) 0.575(4) 0.327(2) 0.052(12) Uiso 1 1 d . . .
H15A H 0.406(4) 1.357(3) -0.067(2) 0.040(11) Uiso 1 1 d . . .
H10A H 0.083(3) 0.839(3) 0.327(2) 0.034(10) Uiso 1 1 d . . .
H40A H -0.023(4) 0.458(4) 0.336(2) 0.044(12) 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'
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'
H H 0.0000 0.0000 '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
N9 Cu1 N9 180.0 2_575 .
N9 Cu1 N4 89.25(9) 2_575 .
N9 Cu1 N4 90.75(9) . .
N9 Cu1 N4 90.75(9) 2_575 2_575
N9 Cu1 N4 89.25(9) . 2_575
N4 Cu1 N4 180.0 . 2_575
N9 Cu1 N14 88.39(8) 2_575 .
N9 Cu1 N14 91.61(8) . .
N4 Cu1 N14 90.66(8) . .
N4 Cu1 N14 89.34(8) 2_575 .
N9 Cu1 N14 91.61(8) 2_575 2_575
N9 Cu1 N14 88.39(8) . 2_575
N4 Cu1 N14 89.34(8) . 2_575
N4 Cu1 N14 90.66(8) 2_575 2_575
N14 Cu1 N14 180.0 . 2_575
C1 N1 N2 101.1(2) . .
N3 N2 N1 115.7(2) . .
N3 N2 N5 123.2(2) . .
N1 N2 N5 121.0(2) . .
N2 N3 N4 103.8(2) . .
C1 N4 N3 107.1(2) . .
C1 N4 Cu1 128.79(19) . .
N3 N4 Cu1 124.14(16) . .
N2 N5 H5B 108(2) . .
N2 N5 H5A 104.5(19) . .
H5B N5 H5A 116(3) . .
C2 N6 N7 100.8(2) . .
N8 N7 N6 116.4(2) . .
N8 N7 N10 122.6(3) . .
N6 N7 N10 120.9(2) . .
N7 N8 N9 103.4(2) . .
C2 N9 N8 107.3(2) . .
C2 N9 Cu1 131.43(19) . .
N8 N9 Cu1 120.75(19) . .
N7 N10 H10B 109(2) . .
N7 N10 H10A 104(2) . .
H10B N10 H10A 114(3) . .
C3 N11 N12 101.1(2) . .
N13 N12 N11 114.9(2) . .
N13 N12 N15 124.5(2) . .
N11 N12 N15 120.6(2) . .
N12 N13 N14 104.8(2) . .
N13 N14 C3 106.6(2) . .
N13 N14 Cu1 120.32(17) . .
C3 N14 Cu1 132.93(19) . .
N12 N15 H15B 106(2) . .
N12 N15 H15A 108(2) . .
H15B N15 H15A 111(3) . .
N1 C1 N4 112.2(2) . .
N1 C1 H1 123.9 . .
N4 C1 H1 123.9 . .
N6 C2 N9 112.0(3) . .
N6 C2 H2 124.0 . .
N9 C2 H2 124.0 . .
N11 C3 N14 112.7(3) . .
N11 C3 H3 123.7 . .
N14 C3 H3 123.7 . .
N29 Cu2 N29 180.0 2_656 .
N29 Cu2 N24 89.09(9) 2_656 .
N29 Cu2 N24 90.91(9) . .
N29 Cu2 N24 90.91(9) 2_656 2_656
N29 Cu2 N24 89.09(9) . 2_656
N24 Cu2 N24 180.0 . 2_656
N29 Cu2 N19 88.33(9) 2_656 .
N29 Cu2 N19 91.67(9) . .
N24 Cu2 N19 89.32(8) . .
N24 Cu2 N19 90.68(8) 2_656 .
N29 Cu2 N19 91.67(9) 2_656 2_656
N29 Cu2 N19 88.33(9) . 2_656
N24 Cu2 N19 90.68(8) . 2_656
N24 Cu2 N19 89.32(8) 2_656 2_656
N19 Cu2 N19 180.0 . 2_656
C4 N16 N17 101.1(2) . .
N18 N17 N16 114.9(2) . .
N18 N17 N20 122.9(2) . .
N16 N17 N20 122.1(2) . .
N17 N18 N19 105.0(2) . .
N18 N19 C4 106.3(2) . .
N18 N19 Cu2 113.12(17) . .
C4 N19 Cu2 140.0(2) . .
N17 N20 H21A 104(2) . .
N17 N20 H22B 109(2) . .
H21A N20 H22B 113(3) . .
C5 N21 N22 100.9(2) . .
N23 N22 N21 115.5(2) . .
N23 N22 N25 123.9(2) . .
N21 N22 N25 120.7(2) . .
N22 N23 N24 104.5(2) . .
N23 N24 C5 106.9(2) . .
N23 N24 Cu2 119.11(17) . .
C5 N24 Cu2 133.83(19) . .
N22 N25 H25A 108(2) . .
N22 N25 H25B 104(3) . .
H25A N25 H25B 108(3) . .
N27 N26 C6 100.7(2) . .
N28 N27 N26 116.4(2) . .
N28 N27 N30 122.2(2) . .
N26 N27 N30 121.3(2) . .
N27 N28 N29 103.6(2) . .
C6 N29 N28 107.1(2) . .
C6 N29 Cu2 131.35(19) . .
N28 N29 Cu2 121.49(18) . .
N27 N30 H30B 106(2) . .
N27 N30 H30A 109(2) . .
H30B N30 H30A 112(3) . .
N16 C4 N19 112.6(3) . .
N16 C4 H4 123.7 . .
N19 C4 H4 123.7 . .
N21 C5 N24 112.2(2) . .
N21 C5 H5 123.9 . .
N24 C5 H5 123.9 . .
N26 C6 N29 112.2(3) . .
N26 C6 H6 123.9 . .
N29 C6 H6 123.9 . .
C7 N31 N32 100.9(2) . .
N33 N32 N31 114.9(2) . .
N33 N32 N35 120.0(2) . .
N31 N32 N35 125.0(2) . .
N32 N33 N34 105.5(2) . .
N33 N34 C7 105.9(3) . .
N32 N35 H35A 105(3) . .
N32 N35 H35B 108(2) . .
H35A N35 H35B 105(3) . .
N31 C7 N34 112.9(3) . .
N31 C7 H7 123.6 . .
N34 C7 H7 123.6 . .
C8 N36 N37 100.7(3) . .
N38 N37 N36 115.0(2) . .
N38 N37 N40 119.8(3) . .
N36 N37 N40 125.1(2) . .
N37 N38 N39 105.2(2) . .
N38 N39 C8 106.1(3) . .
N37 N40 H40B 108(2) . .
N37 N40 H40A 106(2) . .
H40B N40 H40A 110(4) . .
N36 C8 N39 113.0(3) . .
N36 C8 H8 123.5 . .
N39 C8 H8 123.5 . .
O4 Cl1 O2 109.93(14) . .
O4 Cl1 O3 109.78(12) . .
O2 Cl1 O3 108.95(14) . .
O4 Cl1 O1 109.32(14) . .
O2 Cl1 O1 109.26(14) . .
O3 Cl1 O1 109.58(13) . .
O7 Cl2 O5 109.08(16) . .
O7 Cl2 O6 110.77(16) . .
O5 Cl2 O6 108.77(16) . .
O7 Cl2 O8 110.92(16) . .
O5 Cl2 O8 109.33(16) . .
O6 Cl2 O8 107.93(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N9 2.001(2) 2_575
Cu1 N9 2.001(2) .
Cu1 N4 2.059(2) .
Cu1 N4 2.059(2) 2_575
Cu1 N14 2.430(2) .
Cu1 N14 2.430(2) 2_575
N1 C1 1.324(3) .
N1 N2 1.329(3) .
N2 N3 1.311(3) .
N2 N5 1.387(3) .
N3 N4 1.342(3) .
N4 C1 1.341(3) .
N5 H5B 0.80(3) .
N5 H5A 0.91(3) .
N6 C2 1.326(3) .
N6 N7 1.327(3) .
N7 N8 1.305(3) .
N7 N10 1.393(3) .
N8 N9 1.343(3) .
N9 C2 1.340(4) .
N10 H10B 0.81(3) .
N10 H10A 0.87(3) .
N11 C3 1.321(4) .
N11 N12 1.329(3) .
N12 N13 1.321(3) .
N12 N15 1.394(3) .
N13 N14 1.325(3) .
N14 C3 1.346(3) .
N15 H15B 0.88(3) .
N15 H15A 0.85(4) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
Cu2 N29 2.000(2) 2_656
Cu2 N29 2.000(2) .
Cu2 N24 2.073(2) .
Cu2 N24 2.073(2) 2_656
Cu2 N19 2.332(2) .
Cu2 N19 2.332(2) 2_656
N16 C4 1.325(4) .
N16 N17 1.326(3) .
N17 N18 1.310(3) .
N17 N20 1.390(3) .
N18 N19 1.331(3) .
N19 C4 1.340(3) .
N20 H21A 0.84(3) .
N20 H22B 0.93(3) .
N21 C5 1.324(3) .
N21 N22 1.327(3) .
N22 N23 1.310(3) .
N22 N25 1.394(3) .
N23 N24 1.326(3) .
N24 C5 1.343(3) .
N25 H25A 0.90(4) .
N25 H25B 0.81(4) .
N26 N27 1.321(3) .
N26 C6 1.328(3) .
N27 N28 1.306(3) .
N27 N30 1.389(3) .
N28 N29 1.341(3) .
N29 C6 1.336(4) .
N30 H30B 0.84(3) .
N30 H30A 0.81(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6 0.9500 .
N31 C7 1.324(4) .
N31 N32 1.325(3) .
N32 N33 1.306(3) .
N32 N35 1.397(3) .
N33 N34 1.328(4) .
N34 C7 1.340(4) .
N35 H35A 0.85(4) .
N35 H35B 0.91(4) .
C7 H7 0.9500 .
N36 C8 1.325(4) .
N36 N37 1.327(3) .
N37 N38 1.313(3) .
N37 N40 1.397(3) .
N38 N39 1.324(4) .
N39 C8 1.342(4) .
N40 H40B 0.89(4) .
N40 H40A 0.85(4) .
C8 H8 0.9500 .
Cl1 O4 1.435(2) .
Cl1 O2 1.438(2) .
Cl1 O3 1.439(2) .
Cl1 O1 1.441(2) .
Cl2 O7 1.423(2) .
Cl2 O5 1.426(2) .
Cl2 O6 1.428(2) .
Cl2 O8 1.429(2) .
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
N20 H21A N34 0.84(3) 2.22(3) 3.066(4) 174(3) 1_545
N30 H30B N11 0.84(3) 2.34(3) 2.988(3) 135(3) 1_545
N30 H30B O6 0.84(3) 2.43(3) 3.023(4) 128(2) 1_545
N25 H25A N16 0.90(4) 2.29(4) 3.152(4) 161(3) 2_556
N25 H25A N20 0.90(4) 2.65(3) 3.140(4) 115(2) 2_556
N20 H22B N35 0.93(3) 2.20(3) 3.112(4) 168(3) 2_656
N5 H5B N15 0.80(3) 2.39(3) 3.127(4) 154(3) 2_675
N35 H35A O3 0.85(4) 2.42(4) 2.967(3) 123(3) 1_655
N35 H35A N1 0.85(4) 2.64(4) 3.403(3) 149(3) 2_665
N35 H35B O8 0.91(4) 2.22(4) 2.949(4) 137(3) .
N35 H35B N36 0.91(4) 2.46(4) 3.045(4) 123(3) 1_655
N30 H30A O1 0.81(4) 2.44(4) 3.148(4) 148(3) .
N30 H30A O4 0.81(4) 2.56(4) 3.312(4) 156(3) .
N5 H5A N31 0.91(3) 2.28(3) 3.159(4) 161(3) 2_665
N15 H15B N39 0.88(3) 2.22(3) 3.074(4) 164(3) 1_565
N10 H10B O5 0.81(3) 2.30(3) 3.099(4) 169(3) .
N40 H40B N10 0.89(4) 2.44(4) 3.196(4) 143(3) .
N40 H40B N25 0.89(4) 2.64(4) 3.288(4) 131(3) 2_566
N15 H15A O8 0.85(4) 2.57(3) 3.286(4) 143(3) 2_675
N15 H15A O5 0.85(4) 2.61(3) 3.204(4) 128(3) 2_675
N10 H10A O2 0.87(3) 2.38(3) 3.097(4) 140(3) 1_565
N10 H10A N16 0.87(3) 2.62(3) 3.242(3) 129(3) 1_565
N40 H40A N20 0.85(4) 2.42(4) 3.198(4) 153(3) 2_556
N40 H40A O3 0.85(4) 2.63(4) 3.187(4) 125(3) .
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
C1 N1 N2 N3 0.5(3)
C1 N1 N2 N5 178.3(3)
N1 N2 N3 N4 0.2(3)
N5 N2 N3 N4 -177.4(2)
N2 N3 N4 C1 -0.9(3)
N2 N3 N4 Cu1 177.88(17)
C2 N6 N7 N8 -0.4(3)
C2 N6 N7 N10 -176.6(2)
N6 N7 N8 N9 0.3(3)
N10 N7 N8 N9 176.4(2)
N7 N8 N9 C2 -0.1(3)
N7 N8 N9 Cu1 172.59(16)
C3 N11 N12 N13 0.1(3)
C3 N11 N12 N15 -179.5(2)
N11 N12 N13 N14 0.0(3)
N15 N12 N13 N14 179.6(2)
N12 N13 N14 C3 -0.1(3)
N12 N13 N14 Cu1 175.63(15)
N2 N1 C1 N4 -1.1(3)
N3 N4 C1 N1 1.3(3)
Cu1 N4 C1 N1 -177.39(19)
N7 N6 C2 N9 0.4(3)
N8 N9 C2 N6 -0.2(3)
Cu1 N9 C2 N6 -171.77(18)
N12 N11 C3 N14 -0.2(3)
N13 N14 C3 N11 0.2(3)
Cu1 N14 C3 N11 -174.77(16)
C4 N16 N17 N18 0.2(3)
C4 N16 N17 N20 177.6(2)
N16 N17 N18 N19 0.1(3)
N20 N17 N18 N19 -177.2(2)
N17 N18 N19 C4 -0.5(3)
N17 N18 N19 Cu2 -173.79(15)
C5 N21 N22 N23 0.4(3)
C5 N21 N22 N25 -179.4(3)
N21 N22 N23 N24 -0.1(3)
N25 N22 N23 N24 179.7(3)
N22 N23 N24 C5 -0.2(3)
N22 N23 N24 Cu2 -175.97(17)
C6 N26 N27 N28 0.2(3)
C6 N26 N27 N30 175.7(2)
N26 N27 N28 N29 0.0(3)
N30 N27 N28 N29 -175.4(2)
N27 N28 N29 C6 -0.2(3)
N27 N28 N29 Cu2 -178.17(16)
N17 N16 C4 N19 -0.5(3)
N18 N19 C4 N16 0.7(3)
Cu2 N19 C4 N16 171.08(19)
N22 N21 C5 N24 -0.5(3)
N23 N24 C5 N21 0.5(3)
Cu2 N24 C5 N21 175.4(2)
N27 N26 C6 N29 -0.4(3)
N28 N29 C6 N26 0.4(3)
Cu2 N29 C6 N26 178.04(18)
C7 N31 N32 N33 -0.5(3)
C7 N31 N32 N35 179.7(3)
N31 N32 N33 N34 -0.5(3)
N35 N32 N33 N34 179.4(3)
N32 N33 N34 C7 1.2(3)
N32 N31 C7 N34 1.2(4)
N33 N34 C7 N31 -1.6(4)
C8 N36 N37 N38 -0.5(3)
C8 N36 N37 N40 -178.8(3)
N36 N37 N38 N39 0.5(4)
N40 N37 N38 N39 178.9(3)
N37 N38 N39 C8 -0.3(3)
N37 N36 C8 N39 0.3(4)
N38 N39 C8 N36 0.0(4)
