#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004023.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_7004023
loop_
_publ_author_name
'Chou, Chang-Chuan'
'Liu, Hsueh-Ju'
'Su, Chan-Cheng'
_publ_section_title
;
 The first stereochemically nonrigid monomeric two-coordinate copper(i)
 complexes with homoleptic and heteroleptic “N2” donor
 set
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              3358
_journal_page_last               3362
_journal_paper_doi               10.1039/B802095G
_journal_year                    2008
_chemical_formula_moiety         'C34 H60 Cl Cu N6 O4'
_chemical_formula_sum            'C34 H60 Cl Cu N6 O4'
_chemical_formula_weight         715.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 122.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.7577(6)
_cell_length_b                   9.4478(2)
_cell_length_c                   23.0158(4)
_cell_measurement_reflns_used    21045
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     7876.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32692
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.0667
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.0069(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1344P)²+6.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                4840
_reflns_number_total             7188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B802095G.txt
_cod_data_source_block           7001
_cod_original_cell_volume        7876.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.140105(14) 0.26728(6) -0.00799(3) 0.0436(3) Uani 1 1 d . . .
Cl1 Cl 0.13749(5) 0.04404(17) 0.38190(9) 0.0781(5) Uani 1 1 d . . .
O1A O 0.1637(7) -0.058(2) 0.3972(10) 0.114(8) Uiso 0.37(3) 1 d P A 1
O1 O 0.1418(4) -0.1054(13) 0.3755(6) 0.119(5) Uiso 0.63(3) 1 d P A 2
O2 O 0.1514(4) 0.1525(15) 0.3573(8) 0.129(4) Uiso 0.50 1 d P A 3
O2A O 0.1304(4) 0.1206(13) 0.3279(7) 0.115(4) Uiso 0.50 1 d P A 4
O3 O 0.0992(2) 0.0541(9) 0.3571(6) 0.211(4) Uani 1 1 d . A .
O4 O 0.1500(2) 0.0774(9) 0.4481(3) 0.170(3) Uani 1 1 d . A .
N1 N 0.08866(9) 0.2786(3) -0.06635(18) 0.0341(8) Uani 1 1 d . . .
N2 N 0.06643(9) 0.1686(3) -0.07092(18) 0.0342(8) Uani 1 1 d . . .
N3 N 0.08955(9) 0.1229(3) 0.04718(18) 0.0367(8) Uani 1 1 d . . .
N4 N 0.07112(10) 0.2443(3) 0.04305(19) 0.0395(9) Uani 1 1 d . . .
N5 N 0.19097(10) 0.2411(3) 0.0524(2) 0.0396(9) Uani 1 1 d . . .
N6 N 0.20815(9) 0.1332(4) 0.0412(2) 0.0421(9) Uani 1 1 d . . .
H6' H 0.1945 0.0752 0.0011 0.050 Uiso 1 1 d R . .
C1 C 0.06632(11) 0.3742(4) -0.1121(2) 0.0342(9) Uani 1 1 d . . .
C2 C 0.08097(12) 0.5144(5) -0.1203(2) 0.0416(11) Uani 1 1 d . . .
C3 C 0.08942(16) 0.6092(5) -0.0599(3) 0.0603(14) Uani 1 1 d . . .
H3A H 0.0990 0.6982 -0.0639 0.090 Uiso 1 1 calc R . .
H3B H 0.1074 0.5640 -0.0178 0.090 Uiso 1 1 calc R . .
H3C H 0.0672 0.6251 -0.0601 0.090 Uiso 1 1 calc R . .
C4 C 0.11540(14) 0.4948(6) -0.1239(3) 0.0604(14) Uani 1 1 d . . .
H4A H 0.1239 0.5854 -0.1288 0.091 Uiso 1 1 calc R . .
H4B H 0.1095 0.4362 -0.1625 0.091 Uiso 1 1 calc R . .
H4C H 0.1344 0.4503 -0.0825 0.091 Uiso 1 1 calc R . .
C5 C 0.05107(14) 0.5868(5) -0.1864(3) 0.0593(14) Uani 1 1 d . . .
H5A H 0.0603 0.6752 -0.1918 0.089 Uiso 1 1 calc R . .
H5B H 0.0297 0.6038 -0.1839 0.089 Uiso 1 1 calc R . .
H5C H 0.0445 0.5267 -0.2249 0.089 Uiso 1 1 calc R . .
C6 C 0.03020(11) 0.3255(4) -0.1455(2) 0.0364(10) Uani 1 1 d . . .
H6 H 0.0095 0.3722 -0.1802 0.044 Uiso 1 1 calc R . .
C7 C 0.03065(11) 0.1957(4) -0.1180(2) 0.0366(10) Uani 1 1 d . . .
C8 C -0.00078(12) 0.0930(5) -0.1384(2) 0.0420(11) Uani 1 1 d . . .
C9 C -0.03621(13) 0.1563(6) -0.1989(3) 0.0640(15) Uani 1 1 d . . .
H9A H -0.0565 0.0929 -0.2120 0.096 Uiso 1 1 calc R . .
H9B H -0.0332 0.1698 -0.2370 0.096 Uiso 1 1 calc R . .
H9C H -0.0412 0.2457 -0.1857 0.096 Uiso 1 1 calc R . .
C10 C -0.00767(15) 0.0688(6) -0.0800(3) 0.0565(13) Uani 1 1 d . . .
H10A H -0.0279 0.0044 -0.0950 0.085 Uiso 1 1 calc R . .
H10B H -0.0135 0.1574 -0.0674 0.085 Uiso 1 1 calc R . .
H10C H 0.0141 0.0295 -0.0410 0.085 Uiso 1 1 calc R . .
C11 C 0.00687(15) -0.0476(5) -0.1618(3) 0.0552(13) Uani 1 1 d . . .
H11A H -0.0132 -0.1118 -0.1746 0.083 Uiso 1 1 calc R . .
H11B H 0.0294 -0.0878 -0.1249 0.083 Uiso 1 1 calc R . .
H11C H 0.0092 -0.0313 -0.2005 0.083 Uiso 1 1 calc R . .
C12 C 0.08241(12) 0.0633(4) -0.0174(2) 0.0406(10) Uani 1 1 d . . .
H12A H 0.1053 0.0291 -0.0114 0.049 Uiso 1 1 calc R . .
H12B H 0.0657 -0.0164 -0.0304 0.049 Uiso 1 1 calc R . .
C13 C 0.08083(12) 0.2710(4) 0.1067(2) 0.0373(10) Uani 1 1 d . . .
C14 C 0.06557(12) 0.4019(4) 0.1224(2) 0.0428(11) Uani 1 1 d . . .
C15 C 0.05305(16) 0.5094(5) 0.0642(3) 0.0613(15) Uani 1 1 d . . .
H15A H 0.0738 0.5371 0.0614 0.092 Uiso 1 1 calc R . .
H15B H 0.0429 0.5911 0.0731 0.092 Uiso 1 1 calc R . .
H15C H 0.0346 0.4671 0.0216 0.092 Uiso 1 1 calc R . .
C16 C 0.03267(17) 0.3600(6) 0.1262(4) 0.0741(18) Uani 1 1 d . . .
H16A H 0.0231 0.4420 0.1363 0.111 Uiso 1 1 calc R . .
H16B H 0.0401 0.2909 0.1618 0.111 Uiso 1 1 calc R . .
H16C H 0.0139 0.3206 0.0831 0.111 Uiso 1 1 calc R . .
C17 C 0.09575(17) 0.4681(6) 0.1895(3) 0.0694(16) Uani 1 1 d . . .
H17A H 0.1162 0.4945 0.1856 0.104 Uiso 1 1 calc R . .
H17B H 0.1038 0.4009 0.2261 0.104 Uiso 1 1 calc R . .
H17C H 0.0862 0.5507 0.1992 0.104 Uiso 1 1 calc R . .
C18 C 0.10492(12) 0.1670(4) 0.1521(2) 0.0407(10) Uani 1 1 d . . .
H18 H 0.1152 0.1633 0.1992 0.049 Uiso 1 1 calc R . .
C19 C 0.11029(11) 0.0720(4) 0.1132(2) 0.0366(10) Uani 1 1 d . . .
C20 C 0.13381(12) -0.0602(5) 0.1349(2) 0.0456(11) Uani 1 1 d . . .
C21 C 0.11076(16) -0.1876(5) 0.0950(3) 0.0704(17) Uani 1 1 d . . .
H21A H 0.1261 -0.2704 0.1093 0.106 Uiso 1 1 calc R . .
H21B H 0.1002 -0.1722 0.0469 0.106 Uiso 1 1 calc R . .
H21C H 0.0914 -0.2008 0.1038 0.106 Uiso 1 1 calc R . .
C22 C 0.14891(17) -0.0861(6) 0.2106(3) 0.0719(17) Uani 1 1 d . . .
H22A H 0.1643 -0.1690 0.2255 0.108 Uiso 1 1 calc R . .
H22B H 0.1288 -0.1000 0.2172 0.108 Uiso 1 1 calc R . .
H22C H 0.1632 -0.0058 0.2368 0.108 Uiso 1 1 calc R . .
C23 C 0.16654(13) -0.0418(5) 0.1257(3) 0.0563(13) Uani 1 1 d . . .
H23A H 0.1812 -0.1265 0.1402 0.084 Uiso 1 1 calc R . .
H23B H 0.1814 0.0366 0.1529 0.084 Uiso 1 1 calc R . .
H23C H 0.1576 -0.0241 0.0783 0.084 Uiso 1 1 calc R . .
C24 C 0.21677(12) 0.3019(5) 0.1120(2) 0.0408(10) Uani 1 1 d . . .
C25 C 0.20809(13) 0.4267(5) 0.1416(3) 0.0524(13) Uani 1 1 d . . .
C26 C 0.1996(2) 0.5562(6) 0.0944(4) 0.100(2) Uani 1 1 d . . .
H26A H 0.2204 0.5756 0.0904 0.150 Uiso 1 1 calc R . .
H26B H 0.1946 0.6370 0.1136 0.150 Uiso 1 1 calc R . .
H26C H 0.1784 0.5364 0.0498 0.150 Uiso 1 1 calc R . .
C27 C 0.17446(18) 0.4023(8) 0.1457(4) 0.0996(18) Uani 1 1 d . . .
H27A H 0.1787 0.3229 0.1750 0.149 Uiso 1 1 calc R . .
H27B H 0.1535 0.3832 0.1006 0.149 Uiso 1 1 calc R . .
H27C H 0.1697 0.4851 0.1639 0.149 Uiso 1 1 calc R . .
C28 C 0.24093(18) 0.4625(8) 0.2113(4) 0.0996(18) Uani 1 1 d . . .
H28A H 0.2469 0.3830 0.2414 0.149 Uiso 1 1 calc R . .
H28B H 0.2352 0.5427 0.2296 0.149 Uiso 1 1 calc R . .
H28C H 0.2617 0.4845 0.2074 0.149 Uiso 1 1 calc R . .
C29 C 0.25017(13) 0.2312(5) 0.1369(3) 0.0457(11) Uani 1 1 d . . .
H29 H 0.2725 0.2518 0.1770 0.055 Uiso 1 1 calc R . .
C30 C 0.24389(11) 0.1249(5) 0.0909(2) 0.0408(11) Uani 1 1 d . . .
C31 C 0.26879(13) 0.0126(5) 0.0904(3) 0.0503(12) Uani 1 1 d . . .
C32 C 0.30772(16) 0.0284(8) 0.1542(4) 0.093(2) Uani 1 1 d . . .
H32A H 0.3236 -0.0429 0.1537 0.139 Uiso 1 1 calc R . .
H32B H 0.3067 0.0177 0.1947 0.139 Uiso 1 1 calc R . .
H32C H 0.3173 0.1204 0.1542 0.139 Uiso 1 1 calc R . .
C33 C 0.2713(2) 0.0290(8) 0.0275(4) 0.099(3) Uani 1 1 d . . .
H33A H 0.2875 -0.0421 0.0280 0.149 Uiso 1 1 calc R . .
H33B H 0.2809 0.1211 0.0278 0.149 Uiso 1 1 calc R . .
H33C H 0.2472 0.0185 -0.0131 0.149 Uiso 1 1 calc R . .
C34 C 0.25401(19) -0.1338(6) 0.0921(4) 0.094(2) Uani 1 1 d . . .
H34A H 0.2700 -0.2053 0.0922 0.141 Uiso 1 1 calc R . .
H34B H 0.2296 -0.1454 0.0524 0.141 Uiso 1 1 calc R . .
H34C H 0.2531 -0.1425 0.1328 0.141 Uiso 1 1 calc R . .
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'
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'
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
_geom_angle_publ_flag
N5 Cu1 N1 175.30(15) . . ?
O2A Cl1 O4 133.0(7) . . ?
O2A Cl1 O1A 111.9(9) . . ?
O4 Cl1 O1A 95.4(8) . . ?
O4 Cl1 O2 106.0(7) . . ?
O1A Cl1 O2 98.6(11) . . ?
O2A Cl1 O3 86.9(7) . . ?
O4 Cl1 O3 96.7(6) . . ?
O1A Cl1 O3 139.1(12) . . ?
O2 Cl1 O3 115.0(7) . . ?
O2A Cl1 O1 114.7(7) . . ?
O4 Cl1 O1 110.3(6) . . ?
O2 Cl1 O1 123.7(7) . . ?
O3 Cl1 O1 101.9(7) . . ?
C1 N1 N2 106.0(3) . . ?
C1 N1 Cu1 133.0(3) . . ?
N2 N1 Cu1 120.8(3) . . ?
C7 N2 N1 111.2(3) . . ?
C7 N2 C12 129.6(4) . . ?
N1 N2 C12 117.5(3) . . ?
N4 N3 C19 112.3(3) . . ?
N4 N3 C12 116.9(3) . . ?
C19 N3 C12 130.6(3) . . ?
C13 N4 N3 104.7(3) . . ?
C24 N5 N6 106.2(3) . . ?
C24 N5 Cu1 134.2(3) . . ?
N6 N5 Cu1 119.4(3) . . ?
C30 N6 N5 111.7(4) . . ?
C30 N6 H6' 128.6 . . ?
N5 N6 H6' 119.8 . . ?
N1 C1 C6 109.5(4) . . ?
N1 C1 C2 121.4(4) . . ?
C6 C1 C2 129.1(4) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C4 111.9(4) . . ?
C3 C2 C4 110.6(4) . . ?
C1 C2 C5 109.3(4) . . ?
C3 C2 C5 108.1(4) . . ?
C4 C2 C5 108.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 107.5(4) . . ?
C7 C6 H6 126.3 . . ?
C1 C6 H6 126.3 . . ?
N2 C7 C6 105.8(4) . . ?
N2 C7 C8 124.6(4) . . ?
C6 C7 C8 129.4(4) . . ?
C7 C8 C9 108.5(4) . . ?
C7 C8 C11 110.1(4) . . ?
C9 C8 C11 108.1(4) . . ?
C7 C8 C10 112.0(4) . . ?
C9 C8 C10 107.2(4) . . ?
C11 C8 C10 110.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 N3 110.5(3) . . ?
N2 C12 H12A 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 C18 111.4(4) . . ?
N4 C13 C14 119.7(4) . . ?
C18 C13 C14 128.9(4) . . ?
C16 C14 C17 111.2(5) . . ?
C16 C14 C13 109.2(4) . . ?
C17 C14 C13 109.5(4) . . ?
C16 C14 C15 108.7(4) . . ?
C17 C14 C15 109.2(4) . . ?
C13 C14 C15 108.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 106.5(4) . . ?
C19 C18 H18 126.7 . . ?
C13 C18 H18 126.7 . . ?
C18 C19 N3 105.0(4) . . ?
C18 C19 C20 129.7(4) . . ?
N3 C19 C20 125.3(4) . . ?
C19 C20 C21 110.6(4) . . ?
C19 C20 C22 108.3(4) . . ?
C21 C20 C22 108.0(4) . . ?
C19 C20 C23 110.9(4) . . ?
C21 C20 C23 110.8(4) . . ?
C22 C20 C23 108.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C29 108.6(4) . . ?
N5 C24 C25 121.9(4) . . ?
C29 C24 C25 129.4(4) . . ?
C24 C25 C28 110.1(4) . . ?
C24 C25 C27 112.4(4) . . ?
C28 C25 C27 110.4(5) . . ?
C24 C25 C26 109.0(5) . . ?
C28 C25 C26 108.1(5) . . ?
C27 C25 C26 106.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C24 107.1(4) . . ?
C30 C29 H29 126.4 . . ?
C24 C29 H29 126.4 . . ?
N6 C30 C29 106.3(4) . . ?
N6 C30 C31 121.7(4) . . ?
C29 C30 C31 132.0(4) . . ?
C30 C31 C33 110.2(4) . . ?
C30 C31 C34 109.4(4) . . ?
C33 C31 C34 111.0(6) . . ?
C30 C31 C32 109.6(4) . . ?
C33 C31 C32 108.2(5) . . ?
C34 C31 C32 108.4(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 N5 1.874(4) . ?
Cu1 N1 1.875(3) . ?
Cl1 O2A 1.325(13) . ?
Cl1 O4 1.357(6) . ?
Cl1 O1A 1.376(17) . ?
Cl1 O2 1.443(14) . ?
Cl1 O3 1.424(8) . ?
Cl1 O1 1.442(11) . ?
N1 C1 1.330(5) . ?
N1 N2 1.374(5) . ?
N2 C7 1.349(5) . ?
N2 C12 1.443(5) . ?
N3 N4 1.365(5) . ?
N3 C19 1.377(5) . ?
N3 C12 1.462(5) . ?
N4 C13 1.319(6) . ?
N5 C24 1.350(6) . ?
N5 N6 1.358(5) . ?
N6 C30 1.339(6) . ?
N6 H6' 0.9600 . ?
C1 C6 1.388(6) . ?
C1 C2 1.519(6) . ?
C2 C3 1.526(7) . ?
C2 C4 1.529(6) . ?
C2 C5 1.534(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.515(6) . ?
C8 C9 1.533(7) . ?
C8 C11 1.532(6) . ?
C8 C10 1.540(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.405(6) . ?
C13 C14 1.528(6) . ?
C14 C16 1.509(7) . ?
C14 C17 1.525(7) . ?
C14 C15 1.533(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.513(6) . ?
C20 C21 1.516(7) . ?
C20 C22 1.523(7) . ?
C20 C23 1.532(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.394(6) . ?
C24 C25 1.503(6) . ?
C25 C28 1.506(8) . ?
C25 C27 1.508(8) . ?
C25 C26 1.546(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.508(6) . ?
C31 C33 1.515(8) . ?
C31 C34 1.529(8) . ?
C31 C32 1.534(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
