#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314675.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_4314675
loop_
_publ_author_name
'Valeria Amendola'
'Massimo Boiocchi'
'Valentina Brega'
'Luigi Fabbrizzi'
'Lorenzo Mosca'
_publ_contact_author
;
  Prof Luigi Fabbrizzi
  Dipartimento di Chimica Generale
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_contact_author_email
;
 luigi.fabbrizzi@unipv.it
;
_publ_section_title
;
 Octahedral Copper(II) and Tetrahedral Copper(I) Double-Strand Helicates:
 Chiral Self-Recognition and Redox Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              997
_journal_page_last               1007
_journal_paper_doi               10.1021/ic9019684
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C80 H72 Cu2 N8 O4, 2(C4 H10 O), 2(Cl O4)'
_chemical_formula_sum            'C88 H92 Cl2 Cu2 N8 O14'
_chemical_formula_weight         1683.70
_chemical_name_common
;
 bis((8-benzyloxyquinolin-2-yl)methylene)-R,R-1,2-cyclohexanediamine-
 bis((8-benzyloxyquinolin-2-yl)methylene)-S,S-1,2-cyclohexanediamine
 -di-copper(I) diperchlorate diethylether
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.88(4)
_cell_angle_beta                 100.55(5)
_cell_angle_gamma                108.20(5)
_cell_formula_units_Z            1
_cell_length_a                   10.568(6)
_cell_length_b                   13.530(6)
_cell_length_c                   15.543(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2056.9(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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    'SIR-97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega 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  0.1082
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4274
_diffrn_reflns_theta_full        20.10
_diffrn_reflns_theta_max         20.10
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        80
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish blue'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1045P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                2045
_reflns_number_total             3854
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic9019684_si_001_3.cif
_cod_data_source_block           CuI_RR5_SS5
_cod_database_code               4314675
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.84316(15) 0.36600(8) 0.87590(6) 0.0612(6) Uani 1 1 d . . .
C1 C 0.8103(11) 0.5882(7) 0.8949(5) 0.049(3) Uani 1 1 d . . .
H1 H 0.8408 0.6548 0.8711 0.059 Uiso 1 1 calc R . .
C2 C 0.8814(10) 0.6025(7) 0.9906(5) 0.043(3) Uani 1 1 d U . .
H2 H 0.8549 0.5330 1.0101 0.051 Uiso 1 1 calc R . .
C3 C 0.8365(13) 0.6727(7) 1.0500(6) 0.064(4) Uani 1 1 d . . .
H3A H 0.8791 0.6735 1.1110 0.077 Uiso 1 1 calc R . .
H3B H 0.8669 0.7438 1.0357 0.077 Uiso 1 1 calc R . .
C4 C 0.6841(14) 0.6358(8) 1.0397(6) 0.074(4) Uani 1 1 d . . .
H4A H 0.6592 0.6842 1.0768 0.088 Uiso 1 1 calc R . .
H4B H 0.6546 0.5674 1.0594 0.088 Uiso 1 1 calc R . .
C5 C 0.6107(12) 0.6285(7) 0.9434(6) 0.072(4) Uani 1 1 d . . .
H5A H 0.5127 0.6028 0.9382 0.086 Uiso 1 1 calc R . .
H5B H 0.6355 0.6973 0.9240 0.086 Uiso 1 1 calc R . .
C6 C 0.6529(12) 0.5537(7) 0.8868(6) 0.059(3) Uani 1 1 d . . .
H6A H 0.6088 0.5496 0.8255 0.071 Uiso 1 1 calc R . .
H6B H 0.6216 0.4842 0.9042 0.071 Uiso 1 1 calc R . .
C7 C 0.8535(11) 0.5185(7) 0.7645(6) 0.059(3) Uani 1 1 d . . .
H7 H 0.8458 0.5783 0.7411 0.071 Uiso 1 1 calc R . .
C8 C 0.8804(11) 0.4363(8) 0.7103(5) 0.062(3) Uani 1 1 d . . .
C9 C 0.8945(12) 0.4494(8) 0.6236(6) 0.074(4) Uani 1 1 d . . .
H9 H 0.8870 0.5089 0.5995 0.089 Uiso 1 1 calc R . .
C10 C 0.9198(13) 0.3713(10) 0.5754(6) 0.091(5) Uani 1 1 d . . .
H10 H 0.9326 0.3791 0.5183 0.110 Uiso 1 1 calc R . .
C11 C 0.9266(12) 0.2793(9) 0.6115(6) 0.070(4) Uani 1 1 d . . .
C12 C 0.9533(14) 0.1973(10) 0.5643(7) 0.104(5) Uani 1 1 d . . .
H12 H 0.9731 0.2032 0.5086 0.125 Uiso 1 1 calc R . .
C13 C 0.9490(14) 0.1113(9) 0.6029(9) 0.098(5) Uani 1 1 d . . .
H13 H 0.9625 0.0557 0.5715 0.118 Uiso 1 1 calc R . .
C14 C 0.9256(14) 0.1007(9) 0.6870(8) 0.097(5) Uani 1 1 d . . .
H14 H 0.9255 0.0397 0.7114 0.117 Uiso 1 1 calc R . .
C15 C 0.9024(11) 0.1799(8) 0.7344(6) 0.058(3) Uani 1 1 d . . .
C16 C 0.9018(11) 0.2728(8) 0.6989(6) 0.066(4) Uani 1 1 d . . .
C17 C 0.8501(12) 0.0770(7) 0.8521(6) 0.077(4) Uani 1 1 d . . .
H17A H 0.8487 0.0897 0.9140 0.092 Uiso 1 1 calc R . .
H17B H 0.9253 0.0514 0.8484 0.092 Uiso 1 1 calc R . .
C18 C 0.7218(15) -0.0041(8) 0.8066(6) 0.061(3) Uani 1 1 d . . .
C19 C 0.6068(17) 0.0213(9) 0.7714(7) 0.079(4) Uani 1 1 d . . .
H19 H 0.6141 0.0917 0.7727 0.095 Uiso 1 1 calc R . .
C20 C 0.4827(15) -0.0538(12) 0.7348(6) 0.095(5) Uani 1 1 d . . .
H20 H 0.4075 -0.0339 0.7132 0.114 Uiso 1 1 calc R . .
C21 C 0.4701(18) -0.1588(11) 0.7302(8) 0.104(6) Uani 1 1 d . . .
H21 H 0.3878 -0.2102 0.7033 0.125 Uiso 1 1 calc R . .
C22 C 0.579(2) -0.1857(10) 0.7653(9) 0.113(6) Uani 1 1 d . . .
H22 H 0.5689 -0.2564 0.7652 0.136 Uiso 1 1 calc R . .
C23 C 0.7047(14) -0.1109(9) 0.8016(6) 0.079(4) Uani 1 1 d . . .
H23 H 0.7787 -0.1322 0.8230 0.095 Uiso 1 1 calc R . .
C24 C 0.8996(12) 0.3027(7) 1.0390(6) 0.050(3) Uani 1 1 d . . .
H24 H 0.9453 0.2947 1.0938 0.060 Uiso 1 1 calc R . .
C25 C 0.7527(13) 0.2534(7) 1.0133(6) 0.051(3) Uani 1 1 d . . .
C26 C 0.6808(13) 0.1891(8) 1.0676(6) 0.067(4) Uani 1 1 d . . .
H26 H 0.7258 0.1829 1.1232 0.081 Uiso 1 1 calc R . .
C27 C 0.5468(14) 0.1365(7) 1.0391(6) 0.070(4) Uani 1 1 d . . .
H27 H 0.4993 0.0931 1.0747 0.084 Uiso 1 1 calc R . .
C28 C 0.4778(12) 0.1470(7) 0.9549(6) 0.058(3) Uani 1 1 d . . .
C29 C 0.3384(13) 0.0914(7) 0.9210(7) 0.073(4) Uani 1 1 d . . .
H29 H 0.2877 0.0479 0.9551 0.087 Uiso 1 1 calc R . .
C30 C 0.2773(13) 0.1013(8) 0.8378(7) 0.084(4) Uani 1 1 d . . .
H30 H 0.1866 0.0616 0.8142 0.101 Uiso 1 1 calc R . .
C31 C 0.3526(13) 0.1721(8) 0.7880(6) 0.062(3) Uani 1 1 d . . .
H31 H 0.3102 0.1809 0.7325 0.074 Uiso 1 1 calc R . .
C32 C 0.4850(13) 0.2267(7) 0.8204(6) 0.052(3) Uani 1 1 d . . .
C33 C 0.5561(13) 0.2168(7) 0.9060(5) 0.050(3) Uani 1 1 d . . .
C34 C 0.4971(12) 0.3310(6) 0.6999(5) 0.069(4) Uani 1 1 d . . .
H34A H 0.5574 0.3973 0.6890 0.083 Uiso 1 1 calc R . .
H34B H 0.4161 0.3430 0.7126 0.083 Uiso 1 1 calc R . .
C35 C 0.4558(15) 0.2527(8) 0.6167(7) 0.063(4) Uani 1 1 d . . .
C36 C 0.3300(14) 0.2297(8) 0.5638(7) 0.082(4) Uani 1 1 d . . .
H36 H 0.2690 0.2609 0.5794 0.099 Uiso 1 1 calc R . .
C37 C 0.2912(17) 0.1581(11) 0.4848(8) 0.094(5) Uani 1 1 d . . .
H37 H 0.2046 0.1404 0.4488 0.113 Uiso 1 1 calc R . .
C38 C 0.3824(19) 0.1176(11) 0.4641(8) 0.105(6) Uani 1 1 d . . .
H38 H 0.3582 0.0731 0.4112 0.127 Uiso 1 1 calc R . .
C39 C 0.5091(15) 0.1365(8) 0.5151(8) 0.094(4) Uani 1 1 d . . .
H39 H 0.5698 0.1059 0.4982 0.113 Uiso 1 1 calc R . .
C40 C 0.5443(16) 0.2060(9) 0.5961(7) 0.088(5) Uani 1 1 d . . .
H40 H 0.6280 0.2190 0.6344 0.106 Uiso 1 1 calc R . .
N1 N 0.8412(8) 0.5072(5) 0.8430(4) 0.050(2) Uani 1 1 d . . .
N2 N 0.8812(9) 0.3510(6) 0.7477(4) 0.061(3) Uani 1 1 d . . .
N3 N 0.9676(9) 0.3566(5) 0.9886(4) 0.043(2) Uani 1 1 d . . .
N4 N 0.6941(10) 0.2671(5) 0.9338(5) 0.047(2) Uani 1 1 d . . .
O1 O 0.8730(8) 0.1736(4) 0.8159(4) 0.071(2) Uani 1 1 d . . .
O2 O 0.5648(7) 0.2980(5) 0.7766(3) 0.068(2) Uani 1 1 d . . .
Cl1 Cl 1.0190(5) -0.1995(3) 0.7021(2) 0.1004(14) Uani 1 1 d . . .
O3 O 1.0002(17) -0.1834(12) 0.7848(8) 0.226(7) Uani 1 1 d . . .
O4 O 1.0485(12) -0.1088(6) 0.6653(5) 0.158(5) Uani 1 1 d . . .
O5 O 1.1175(16) -0.2428(11) 0.7175(11) 0.230(8) Uani 1 1 d . . .
O6 O 0.9106(14) -0.2720(9) 0.6477(9) 0.271(10) Uani 1 1 d . . .
O7 O 0.3893(15) 0.5515(8) 0.6832(9) 0.151(5) Uani 1 1 d . . .
C41 C 0.533(4) 0.5911(15) 0.5973(13) 0.30(2) Uani 1 1 d . . .
H41A H 0.5564 0.6048 0.5414 0.457 Uiso 1 1 calc R . .
H41B H 0.5606 0.5335 0.6166 0.457 Uiso 1 1 calc R . .
H41C H 0.5791 0.6525 0.6400 0.457 Uiso 1 1 calc R . .
C42 C 0.383(4) 0.564(3) 0.588(3) 0.37(3) Uani 1 1 d . . .
H42A H 0.3314 0.4993 0.5486 0.447 Uiso 1 1 calc R . .
H42B H 0.3499 0.6204 0.5704 0.447 Uiso 1 1 calc R . .
C43 C 0.265(3) 0.524(2) 0.702(2) 0.27(2) Uani 1 1 d . . .
H43A H 0.2138 0.5604 0.6664 0.319 Uiso 1 1 calc R . .
H43B H 0.2214 0.4497 0.6807 0.319 Uiso 1 1 calc R . .
C44 C 0.243(2) 0.537(2) 0.7836(11) 0.230(16) Uani 1 1 d . . .
H44A H 0.1475 0.5211 0.7807 0.345 Uiso 1 1 calc R . .
H44B H 0.2907 0.6087 0.8097 0.345 Uiso 1 1 calc R . .
H44C H 0.2766 0.4913 0.8189 0.345 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'
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'
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
N1 Cu1 N3 120.2(3) . . ?
N1 Cu1 N4 123.7(3) . . ?
N3 Cu1 N4 81.7(3) . . ?
N1 Cu1 N2 81.0(3) . . ?
N3 Cu1 N2 125.4(4) . . ?
N4 Cu1 N2 130.5(3) . . ?
N1 C1 C2 110.8(8) . . ?
N1 C1 C6 108.5(7) . . ?
C2 C1 C6 109.8(8) . . ?
N1 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
N3 C2 C1 117.2(8) 2_767 . ?
N3 C2 C3 106.1(7) 2_767 . ?
C1 C2 C3 113.2(8) . . ?
N3 C2 H2 106.6 2_767 . ?
C1 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
C4 C3 C2 111.8(8) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.6(9) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 108.2(8) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C1 112.8(8) . . ?
C5 C6 H6A 109.0 . . ?
C1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 119.7(8) . . ?
N1 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C9 124.8(10) . . ?
N2 C8 C7 115.6(8) . . ?
C9 C8 C7 119.5(10) . . ?
C10 C9 C8 117.7(10) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C9 C10 C11 120.9(9) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 122.7(10) . . ?
C10 C11 C16 115.7(11) . . ?
C12 C11 C16 121.5(10) . . ?
C13 C12 C11 117.5(11) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 123.3(11) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 120.0(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O1 C15 C14 123.4(10) . . ?
O1 C15 C16 115.4(9) . . ?
C14 C15 C16 121.1(10) . . ?
N2 C16 C15 120.0(9) . . ?
N2 C16 C11 123.5(10) . . ?
C15 C16 C11 116.5(11) . . ?
O1 C17 C18 112.9(8) . . ?
O1 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
O1 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C23 116.0(11) . . ?
C19 C18 C17 121.6(11) . . ?
C23 C18 C17 122.3(13) . . ?
C20 C19 C18 122.6(11) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.7(13) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.0(14) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.8(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 120.8(13) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N3 C24 C25 121.7(8) . . ?
N3 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
N4 C25 C26 123.1(11) . . ?
N4 C25 C24 116.0(9) . . ?
C26 C25 C24 120.7(9) . . ?
C27 C26 C25 119.9(10) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.1(10) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C33 121.2(9) . . ?
C29 C28 C27 122.3(11) . . ?
C33 C28 C27 116.5(10) . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.8(11) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 O2 123.9(9) . . ?
C31 C32 C33 122.3(10) . . ?
O2 C32 C33 113.7(10) . . ?
N4 C33 C28 123.1(8) . . ?
N4 C33 C32 120.7(10) . . ?
C28 C33 C32 116.0(11) . . ?
O2 C34 C35 114.0(8) . . ?
O2 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
O2 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.6 . . ?
C40 C35 C36 120.6(11) . . ?
C40 C35 C34 119.7(12) . . ?
C36 C35 C34 119.7(14) . . ?
C35 C36 C37 120.2(13) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 117.8(14) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 124.5(14) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C38 C39 C40 116.7(14) . . ?
C38 C39 H39 121.7 . . ?
C40 C39 H39 121.7 . . ?
C35 C40 C39 120.1(13) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C7 N1 C1 118.9(7) . . ?
C7 N1 Cu1 113.3(6) . . ?
C1 N1 Cu1 127.4(5) . . ?
C8 N2 C16 117.1(8) . . ?
C8 N2 Cu1 110.1(6) . . ?
C16 N2 Cu1 132.7(6) . . ?
C24 N3 C2 122.4(8) . 2_767 ?
C24 N3 Cu1 111.0(7) . . ?
C2 N3 Cu1 126.3(6) 2_767 . ?
C25 N4 C33 117.2(8) . . ?
C25 N4 Cu1 109.3(7) . . ?
C33 N4 Cu1 133.5(6) . . ?
C15 O1 C17 120.0(7) . . ?
C32 O2 C34 117.8(8) . . ?
O5 Cl1 O6 106.7(10) . . ?
O5 Cl1 O3 100.3(9) . . ?
O6 Cl1 O3 113.3(10) . . ?
O5 Cl1 O4 116.8(10) . . ?
O6 Cl1 O4 108.5(6) . . ?
O3 Cl1 O4 111.2(8) . . ?
C43 O7 C42 112(2) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 O7 93(2) . . ?
C41 C42 H42A 113.0 . . ?
O7 C42 H42A 113.0 . . ?
C41 C42 H42B 113.0 . . ?
O7 C42 H42B 113.0 . . ?
H42A C42 H42B 110.4 . . ?
C44 C43 O7 124(3) . . ?
C44 C43 H43A 106.4 . . ?
O7 C43 H43A 106.4 . . ?
C44 C43 H43B 106.4 . . ?
O7 C43 H43B 106.4 . . ?
H43A C43 H43B 106.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 N1 2.016(7) . ?
Cu1 N3 2.026(7) . ?
Cu1 N4 2.109(8) . ?
Cu1 N2 2.112(7) . ?
C1 N1 1.469(11) . ?
C1 C2 1.509(10) . ?
C1 C6 1.559(13) . ?
C1 H1 0.9800 . ?
C2 N3 1.481(11) 2_767 ?
C2 C3 1.517(13) . ?
C2 H2 0.9800 . ?
C3 C4 1.503(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.536(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.517(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.265(9) . ?
C7 C8 1.479(13) . ?
C7 H7 0.9300 . ?
C8 N2 1.329(11) . ?
C8 C9 1.399(12) . ?
C9 C10 1.376(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.416(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.418(15) . ?
C11 C16 1.433(12) . ?
C12 C13 1.338(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(15) . ?
C14 H14 0.9300 . ?
C15 O1 1.361(10) . ?
C15 C16 1.408(12) . ?
C16 N2 1.357(12) . ?
C17 O1 1.426(10) . ?
C17 C18 1.469(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.391(15) . ?
C18 C23 1.394(13) . ?
C19 C20 1.375(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.342(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N3 1.272(10) . ?
C24 C25 1.451(13) . ?
C24 H24 0.9300 . ?
C25 N4 1.329(10) . ?
C25 C26 1.403(12) . ?
C26 C27 1.345(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.416(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(13) . ?
C28 C33 1.412(12) . ?
C29 C30 1.370(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.414(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.343(13) . ?
C31 H31 0.9300 . ?
C32 O2 1.377(10) . ?
C32 C33 1.440(12) . ?
C33 N4 1.373(12) . ?
C34 O2 1.447(10) . ?
C34 C35 1.518(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.352(16) . ?
C35 C36 1.359(15) . ?
C36 C37 1.422(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.324(18) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.434(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
N3 C2 1.481(11) 2_767 ?
Cl1 O5 1.338(14) . ?
Cl1 O6 1.349(10) . ?
Cl1 O3 1.350(12) . ?
Cl1 O4 1.361(7) . ?
O7 C43 1.35(2) . ?
O7 C42 1.50(4) . ?
C41 C42 1.49(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.33(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
