#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:36:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179927 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022270.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_7022270
loop_
_publ_author_name
'Cubanski, John R.'
'Cameron, Scott A.'
'Crowley, James D.'
'Blackman, Allan G.'
_publ_section_title
;
 Low symmetry pyrazole-based tripodal tetraamine ligands: metal complexes
 and ligand decomposition reactions.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2174
_journal_page_last               2185
_journal_paper_doi               10.1039/c2dt32200e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H15 Cl2 Cu N5'
_chemical_formula_weight         339.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.467(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   25.699(3)
_cell_length_b                   11.8161(12)
_cell_length_c                   14.0404(16)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.60
_cell_volume                     4044.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61027
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.7268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+13.8638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                3511
_reflns_number_total             4368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32200e.txt
_cod_data_source_block           Cu8Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/m '
_cod_database_code               7022270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17541(2) 1.0000 0.74461(4) 0.02067(17) Uani 1 2 d S . .
Cl1 Cl 0.21446(5) 1.0000 0.59469(9) 0.0294(3) Uani 1 2 d S . .
Cl2 Cl 0.08216(5) 1.0000 0.67337(13) 0.0391(4) Uani 1 2 d S . .
N1 N 0.25680(16) 1.0000 0.8319(3) 0.0254(9) Uani 1 2 d S . .
H1 H 0.2754 1.0000 0.7849 0.030 Uiso 1 2 calc SR . .
N3 N 0.17138(12) 0.8275(3) 0.7546(2) 0.0290(7) Uani 1 1 d . . .
N2 N 0.21417(14) 0.7558(3) 0.7937(3) 0.0392(9) Uani 1 1 d . A .
C1 C 0.27765(16) 0.8978(4) 0.8921(3) 0.0344(9) Uani 1 1 d . . .
H1A H 0.2578 0.8870 0.9415 0.041 Uiso 1 1 calc R . .
H1B H 0.3171 0.9077 0.9297 0.041 Uiso 1 1 calc R . .
C2 C 0.27022(16) 0.7950(4) 0.8263(3) 0.0364(10) Uani 1 1 d . . .
H2A H 0.2814 0.8133 0.7668 0.044 Uiso 1 1 calc R A .
H2B H 0.2944 0.7337 0.8638 0.044 Uiso 1 1 calc R . .
C3 C 0.1975(6) 0.6530(10) 0.8156(8) 0.038(3) Uani 0.50 1 d P A 1
H3 H 0.2203 0.5924 0.8490 0.045 Uiso 0.50 1 calc PR A 1
C4 C 0.1418(5) 0.6533(8) 0.7805(8) 0.037(3) Uani 0.50 1 d P A 1
H4 H 0.1186 0.5904 0.7792 0.045 Uiso 0.50 1 calc PR A 1
C5 C 0.1247(9) 0.7634(16) 0.7464(11) 0.026(3) Uani 0.50 1 d P A 1
H5 H 0.0879 0.7893 0.7221 0.031 Uiso 0.50 1 calc PR A 1
C103 C 0.1960(5) 0.6458(10) 0.7702(8) 0.034(3) Uani 0.50 1 d P A 2
H103 H 0.2186 0.5804 0.7819 0.041 Uiso 0.50 1 calc PR A 2
C104 C 0.1409(4) 0.6467(7) 0.7278(8) 0.033(2) Uani 0.50 1 d P A 2
H104 H 0.1164 0.5843 0.7114 0.039 Uiso 0.50 1 calc PR A 2
C105 C 0.1290(8) 0.7599(17) 0.7142(12) 0.028(3) Uani 0.50 1 d P A 2
H105 H 0.0934 0.7874 0.6787 0.033 Uiso 0.50 1 calc PR A 2
Cu2 Cu 0.12146(2) 0.0000 0.09677(4) 0.02208(17) Uani 1 2 d S . .
Cl12 Cl 0.18628(6) 0.0000 0.01765(11) 0.0372(3) Uani 1 2 d S B .
Cl11 Cl 0.18798(7) 0.0203(3) 0.26408(12) 0.0305(11) Uani 0.50 1 d P B -1
N11 N 0.0644(2) -0.0156(16) 0.1733(4) 0.026(3) Uani 0.50 1 d PD B -1
H11 H 0.0866 -0.0241 0.2395 0.031 Uiso 0.50 1 calc PR B -1
C11 C 0.0305(7) 0.0834(11) 0.1795(11) 0.029(3) Uani 0.50 1 d PD B -1
H11A H 0.0145 0.0717 0.2342 0.034 Uiso 0.50 1 calc PR B -1
H11B H 0.0000 0.0910 0.1157 0.034 Uiso 0.50 1 calc PR B -1
C12 C 0.0642(5) 0.1906(9) 0.1989(8) 0.029(2) Uani 0.50 1 d P B -1
H12A H 0.0444 0.2502 0.2233 0.035 Uiso 0.50 1 calc PR B -1
H12B H 0.0995 0.1765 0.2520 0.035 Uiso 0.50 1 calc PR B -1
N12 N 0.0746(4) 0.2296(8) 0.1089(9) 0.021(2) Uani 0.50 1 d PU B -1
N13 N 0.0978(13) 0.160(2) 0.0586(13) 0.025(4) Uani 0.50 1 d P B -1
C13 C 0.0616(4) 0.3280(9) 0.0604(9) 0.031(2) Uani 0.50 1 d P B -1
H13 H 0.0451 0.3909 0.0819 0.037 Uiso 0.50 1 calc PR B -1
C14 C 0.0760(6) 0.3232(11) -0.0255(10) 0.028(4) Uani 0.50 1 d P B -1
H14 H 0.0719 0.3804 -0.0749 0.034 Uiso 0.50 1 calc PR B -1
C15 C 0.0976(6) 0.2163(15) -0.0237(12) 0.030(3) Uani 0.50 1 d P B -1
H15 H 0.1108 0.1867 -0.0747 0.036 Uiso 0.50 1 calc PR B -1
C16 C 0.0311(6) -0.1207(10) 0.1558(10) 0.024(3) Uani 0.50 1 d PD B -1
H16A H 0.0036 -0.1176 0.0881 0.029 Uiso 0.50 1 calc PR B -1
H16B H 0.0112 -0.1252 0.2056 0.029 Uiso 0.50 1 calc PR B -1
C17 C 0.0657(4) -0.2254(9) 0.1638(9) 0.024(2) Uani 0.50 1 d P B -1
H17A H 0.1004 -0.2169 0.2201 0.029 Uiso 0.50 1 calc PR B -1
H17B H 0.0459 -0.2918 0.1780 0.029 Uiso 0.50 1 calc PR B -1
N14 N 0.0780(5) -0.2435(9) 0.0715(7) 0.020(2) Uani 0.50 1 d PU B -1
N15 N 0.0998(11) -0.157(2) 0.0317(13) 0.016(3) Uani 0.50 1 d PU B -1
C18 C 0.0712(7) -0.3354(13) 0.0136(11) 0.026(3) Uani 0.50 1 d PU B -1
H18 H 0.0584 -0.4066 0.0283 0.031 Uiso 0.50 1 calc PR B -1
C19 C 0.0852(5) -0.3118(10) -0.0690(9) 0.027(2) Uani 0.50 1 d PU B -1
H19 H 0.0827 -0.3597 -0.1247 0.033 Uiso 0.50 1 calc PR B -1
C20 C 0.1043(6) -0.1998(14) -0.0536(10) 0.020(2) Uani 0.50 1 d PU B -1
H20 H 0.1187 -0.1596 -0.0982 0.024 Uiso 0.50 1 calc PR B -1
Cl21 Cl 0.36640(5) 1.0000 0.76704(9) 0.0296(3) Uani 1 2 d S . .
Cl22 Cl 0.49669(5) 1.0000 0.74859(10) 0.0364(3) Uani 1 2 d S . .
Cu3 Cu 0.40905(3) 0.9871(7) 0.63357(6) 0.0218(11) Uani 0.50 1 d P C -1
N21 N 0.3284(2) 0.9842(19) 0.5377(4) 0.016(4) Uani 0.50 1 d P C -1
H21 H 0.3077 0.9933 0.5808 0.019 Uiso 0.50 1 calc PR C -1
C21 C 0.3113(7) 1.0830(13) 0.4664(11) 0.024(3) Uani 0.50 1 d PU C -1
H21A H 0.3306 1.0789 0.4156 0.029 Uiso 0.50 1 calc PR C -1
H21B H 0.2714 1.0786 0.4308 0.029 Uiso 0.50 1 calc PR C -1
C22 C 0.3244(5) 1.1934(11) 0.5216(9) 0.026(3) Uani 0.50 1 d P C -1
H22A H 0.3017 1.2542 0.4800 0.031 Uiso 0.50 1 calc PR C -1
H22B H 0.3152 1.1883 0.5848 0.031 Uiso 0.50 1 calc PR C -1
N22 N 0.3824(4) 1.2216(7) 0.5444(6) 0.0195(16) Uani 0.50 1 d PU C -1
N23 N 0.4216(6) 1.1432(8) 0.5893(10) 0.019(2) Uani 0.50 1 d PU C -1
C23 C 0.4051(4) 1.3173(7) 0.5252(7) 0.0297(18) Uani 0.50 1 d PU C -1
H23 H 0.3856 1.3824 0.4932 0.036 Uiso 0.50 1 calc PR C -1
C24 C 0.4606(4) 1.3060(8) 0.5590(7) 0.0250(18) Uani 0.50 1 d PU C -1
H24 H 0.4872 1.3605 0.5561 0.030 Uiso 0.50 1 calc PR C -1
C25 C 0.4699(5) 1.1963(9) 0.5989(9) 0.022(2) Uani 0.50 1 d PU C -1
H25 H 0.5051 1.1636 0.6286 0.027 Uiso 0.50 1 calc PR C -1
C26 C 0.3075(8) 0.8804(12) 0.4849(12) 0.024(3) Uani 0.50 1 d P C -1
H26A H 0.3240 0.8693 0.4308 0.029 Uiso 0.50 1 calc PR C -1
H26B H 0.2673 0.8874 0.4532 0.029 Uiso 0.50 1 calc PR C -1
C27 C 0.3195(5) 0.7774(11) 0.5531(9) 0.025(2) Uani 0.50 1 d P C -1
H27A H 0.3122 0.7952 0.6166 0.030 Uiso 0.50 1 calc PR C -1
H27B H 0.2953 0.7140 0.5201 0.030 Uiso 0.50 1 calc PR C -1
N24 N 0.3773(4) 0.7441(7) 0.5748(6) 0.0221(18) Uani 0.50 1 d P C -1
N25 N 0.4192(6) 0.8195(8) 0.6039(10) 0.019(2) Uani 0.50 1 d P C -1
C28 C 0.3956(3) 0.6408(7) 0.5613(6) 0.0247(17) Uani 0.50 1 d P C -1
H28 H 0.3740 0.5749 0.5389 0.030 Uiso 0.50 1 calc PR C -1
C29 C 0.4524(4) 0.6490(8) 0.5867(7) 0.026(2) Uani 0.50 1 d P C -1
H29 H 0.4779 0.5908 0.5872 0.032 Uiso 0.50 1 calc PR C -1
C30 C 0.4627(5) 0.7607(10) 0.6107(10) 0.025(3) Uani 0.50 1 d P C -1
H30 H 0.4986 0.7923 0.6305 0.030 Uiso 0.50 1 calc PR C -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'
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'
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
N3 Cu1 N3 168.82(18) 6_575 .
N3 Cu1 N1 91.32(9) 6_575 .
N3 Cu1 N1 91.32(9) . .
N3 Cu1 Cl2 87.78(9) 6_575 .
N3 Cu1 Cl2 87.78(9) . .
N1 Cu1 Cl2 170.23(13) . .
N3 Cu1 Cl1 95.54(9) 6_575 .
N3 Cu1 Cl1 95.54(9) . .
N1 Cu1 Cl1 84.38(13) . .
Cl2 Cu1 Cl1 105.39(6) . .
C1 N1 C1 110.0(4) 6_575 .
C1 N1 Cu1 117.2(2) 6_575 .
C1 N1 Cu1 117.2(2) . .
C1 N1 H1 103.4 6_575 .
C1 N1 H1 103.4 . .
Cu1 N1 H1 103.4 . .
C105 N3 N2 104.3(9) . .
C105 N3 C5 21.1(7) . .
N2 N3 C5 105.1(9) . .
C105 N3 Cu1 128.6(9) . .
N2 N3 Cu1 126.6(2) . .
C5 N3 Cu1 126.7(8) . .
C3 N2 N3 112.1(6) . .
C3 N2 C103 26.6(4) . .
N3 N2 C103 108.7(6) . .
C3 N2 C2 124.9(6) . .
N3 N2 C2 121.8(3) . .
C103 N2 C2 127.2(6) . .
N1 C1 C2 110.9(3) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 112.0(3) . .
N2 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
N2 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 106.8(9) . .
N2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
C3 C4 C5 107.8(12) . .
C3 C4 H4 126.1 . .
C5 C4 H4 126.1 . .
N3 C5 C4 107.9(15) . .
N3 C5 H5 126.1 . .
C4 C5 H5 126.1 . .
C104 C103 N2 109.0(9) . .
C104 C103 H103 125.5 . .
N2 C103 H103 125.5 . .
C103 C104 C105 103.0(12) . .
C103 C104 H104 128.5 . .
C105 C104 H104 128.5 . .
N3 C105 C104 114.3(16) . .
N3 C105 H105 122.8 . .
C104 C105 H105 122.8 . .
N13 Cu2 N13 140.9(16) 6 .
N13 Cu2 N15 11.2(7) 6 .
N13 Cu2 N15 135.3(3) . .
N13 Cu2 N15 135.3(3) 6 6
N13 Cu2 N15 11.2(7) . 6
N15 Cu2 N15 127.8(13) . 6
N13 Cu2 N11 91.0(8) 6 6
N13 Cu2 N11 81.4(8) . 6
N15 Cu2 N11 99.9(8) . 6
N15 Cu2 N11 90.8(7) 6 6
N13 Cu2 N11 81.4(8) 6 .
N13 Cu2 N11 91.0(8) . .
N15 Cu2 N11 90.8(7) . .
N15 Cu2 N11 99.9(8) 6 .
N11 Cu2 N11 10.2(10) 6 .
N13 Cu2 Cl12 94.4(6) 6 .
N13 Cu2 Cl12 94.4(6) . .
N15 Cu2 Cl12 85.4(6) . .
N15 Cu2 Cl12 85.4(6) 6 .
N11 Cu2 Cl12 174.6(5) 6 .
N11 Cu2 Cl12 174.6(5) . .
N13 Cu2 Cl11 114.3(7) 6 .
N13 Cu2 Cl11 103.0(7) . .
N15 Cu2 Cl11 121.6(7) . .
N15 Cu2 Cl11 110.3(7) 6 .
N11 Cu2 Cl11 83.56(17) 6 .
N11 Cu2 Cl11 84.57(16) . .
Cl12 Cu2 Cl11 94.12(6) . .
N13 Cu2 Cl11 103.0(7) 6 6
N13 Cu2 Cl11 114.3(7) . 6
N15 Cu2 Cl11 110.3(7) . 6
N15 Cu2 Cl11 121.6(7) 6 6
N11 Cu2 Cl11 84.56(16) 6 6
N11 Cu2 Cl11 83.56(17) . 6
Cl12 Cu2 Cl11 94.12(6) . 6
Cl11 Cu2 Cl11 11.30(18) . 6
C11 N11 C16 110.7(7) . .
C11 N11 Cu2 119.0(11) . .
C16 N11 Cu2 116.8(10) . .
C11 N11 H11 102.4 . .
C16 N11 H11 102.4 . .
Cu2 N11 H11 102.4 . .
N11 C11 C12 111.1(14) . .
N11 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
N11 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N12 C12 C11 111.3(9) . .
N12 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
N12 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C13 N12 N13 110.4(14) . .
C13 N12 C12 129.6(10) . .
N13 N12 C12 119.9(12) . .
C15 N13 N12 106(2) . .
C15 N13 Cu2 128.4(15) . .
N12 N13 Cu2 125.9(12) . .
N12 C13 C14 108.7(11) . .
N12 C13 H13 125.7 . .
C14 C13 H13 125.7 . .
C13 C14 C15 104.0(12) . .
C13 C14 H14 128.0 . .
C15 C14 H14 128.0 . .
N13 C15 C14 111.4(15) . .
N13 C15 H15 124.3 . .
C14 C15 H15 124.3 . .
N11 C16 C17 112.3(12) . .
N11 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
N11 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.9 . .
N14 C17 C16 110.3(10) . .
N14 C17 H17A 109.6 . .
C16 C17 H17A 109.6 . .
N14 C17 H17B 109.6 . .
C16 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C18 N14 N15 110.6(11) . .
C18 N14 C17 130.1(12) . .
N15 N14 C17 119.3(11) . .
C20 N15 N14 104.0(15) . .
C20 N15 Cu2 130.5(14) . .
N14 N15 Cu2 125.4(10) . .
N14 C18 C19 109.7(14) . .
N14 C18 H18 125.1 . .
C19 C18 H18 125.1 . .
C18 C19 C20 103.7(13) . .
C18 C19 H19 128.1 . .
C20 C19 H19 128.1 . .
N15 C20 C19 111.8(13) . .
N15 C20 H20 124.1 . .
C19 C20 H20 124.1 . .
Cu3 Cl21 Cu3 7.1(4) . 6_575
Cu3 Cl22 Cu3 7.5(4) 6_575 .
N23 Cu3 N25 141.3(3) . .
N23 Cu3 N21 92.3(8) . .
N25 Cu3 N21 91.0(8) . .
N23 Cu3 Cl22 86.5(5) . .
N25 Cu3 Cl22 92.7(5) . .
N21 Cu3 Cl22 175.5(5) . .
N23 Cu3 Cl21 109.5(4) . .
N25 Cu3 Cl21 109.2(4) . .
N21 Cu3 Cl21 84.33(15) . .
Cl22 Cu3 Cl21 91.97(6) . .
C26 N21 C21 109.4(8) . .
C26 N21 Cu3 118.5(13) . .
C21 N21 Cu3 116.0(12) . .
C26 N21 H21 103.6 . .
C21 N21 H21 103.6 . .
Cu3 N21 H21 103.6 . .
C22 C21 N21 111.0(12) . .
C22 C21 H21A 109.4 . .
N21 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
N21 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
N22 C22 C21 111.0(11) . .
N22 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
N22 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C23 N22 N23 111.2(10) . .
C23 N22 C22 128.9(9) . .
N23 N22 C22 119.9(10) . .
C25 N23 N22 104.4(10) . .
C25 N23 Cu3 128.7(10) . .
N22 N23 Cu3 126.8(10) . .
N22 C23 C24 108.8(8) . .
N22 C23 H23 125.6 . .
C24 C23 H23 125.6 . .
C23 C24 C25 104.9(9) . .
C23 C24 H24 127.6 . .
C25 C24 H24 127.6 . .
N23 C25 C24 110.6(10) . .
N23 C25 H25 124.7 . .
C24 C25 H25 124.7 . .
N21 C26 C27 112.9(13) . .
N21 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
N21 C26 H26B 109.0 . .
C27 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
N24 C27 C26 109.6(10) . .
N24 C27 H27A 109.8 . .
C26 C27 H27A 109.8 . .
N24 C27 H27B 109.8 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
C28 N24 N25 111.1(9) . .
C28 N24 C27 126.1(9) . .
N25 N24 C27 122.6(10) . .
C30 N25 N24 104.8(9) . .
C30 N25 Cu3 131.6(10) . .
N24 N25 Cu3 123.6(10) . .
N24 C28 C29 106.6(8) . .
N24 C28 H28 126.7 . .
C29 C28 H28 126.7 . .
C30 C29 C28 103.7(8) . .
C30 C29 H29 128.1 . .
C28 C29 H29 128.1 . .
N25 C30 C29 113.8(10) . .
N25 C30 H30 123.1 . .
C29 C30 H30 123.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.048(3) 6_575
Cu1 N3 2.048(3) .
Cu1 N1 2.062(4) .
Cu1 Cl2 2.2858(14) .
Cu1 Cl1 2.6032(14) .
N1 C1 1.475(5) 6_575
N1 C1 1.475(5) .
N1 H1 0.9300 .
N3 C105 1.32(2) .
N3 N2 1.359(4) .
N3 C5 1.392(19) .
N2 C3 1.355(13) .
N2 C103 1.385(13) .
N2 C2 1.443(5) .
C1 C2 1.501(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.357(17) .
C3 H3 0.9500 .
C4 C5 1.41(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C103 C104 1.350(16) .
C103 H103 0.9500 .
C104 C105 1.37(2) .
C104 H104 0.9500 .
C105 H105 0.9500 .
Cu2 N13 2.00(3) 6
Cu2 N13 2.00(3) .
Cu2 N15 2.06(2) .
Cu2 N15 2.06(2) 6
Cu2 N11 2.083(6) 6
Cu2 N11 2.083(6) .
Cu2 Cl12 2.2764(15) .
Cu2 Cl11 2.4402(17) .
Cu2 Cl11 2.4402(17) 6
N11 C11 1.477(12) .
N11 C16 1.482(12) .
N11 H11 0.9300 .
C11 C12 1.510(16) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.447(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
N12 C13 1.336(14) .
N12 N13 1.34(2) .
N13 C15 1.34(2) .
C13 C14 1.369(15) .
C13 H13 0.9500 .
C14 C15 1.38(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.507(15) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N14 1.443(12) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N14 C18 1.334(19) .
N14 N15 1.37(2) .
N15 C20 1.340(18) .
C18 C19 1.348(15) .
C18 H18 0.9500 .
C19 C20 1.40(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
Cl21 Cu3 2.4570(16) .
Cl21 Cu3 2.4571(16) 6_575
Cl22 Cu3 2.3238(16) 6_575
Cl22 Cu3 2.3238(16) .
Cu3 N23 2.004(16) .
Cu3 N25 2.057(15) .
Cu3 N21 2.083(5) .
N21 C26 1.45(3) .
N21 C21 1.51(2) .
N21 H21 0.9300 .
C21 C22 1.500(15) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N22 1.462(16) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
N22 C23 1.338(12) .
N22 N23 1.365(15) .
N23 C25 1.359(19) .
C23 C24 1.359(13) .
C23 H23 0.9500 .
C24 C25 1.403(14) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.519(14) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N24 1.470(17) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
N24 C28 1.344(12) .
N24 N25 1.357(15) .
N25 C30 1.29(2) .
C28 C29 1.392(13) .
C28 H28 0.9500 .
C29 C30 1.367(14) .
C29 H29 0.9500 .
C30 H30 0.9500 .
