#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106474.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_7106474
loop_
_publ_author_name
'Subrata Saha'
'I. Ravikumar'
'Pradyut Ghosh'
_publ_section_title
;
 Cu(II) assisted self-sorting towards pseudorotaxane formation
;
_journal_name_full               Chem.Commun.
_journal_page_first              6272
_journal_paper_doi               10.1039/c1cc10472a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C34 H42 Cl2 Cu N7 O13'
_chemical_formula_weight         891.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.638(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.328(2)
_cell_length_b                   29.816(6)
_cell_length_c                   15.503(3)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.43
_cell_measurement_theta_min      2.32
_cell_volume                     4061.0(15)
_computing_cell_refinement       'BRUKER SMART APEXII'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX II WITH CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.1454
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14451
_diffrn_reflns_theta_full        18.22
_diffrn_reflns_theta_max         18.22
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0609
_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)+(0.0294P)²+11.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1667
_reflns_number_total             2890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10472a.txt
_cod_data_source_block           test2
_cod_original_cell_volume        4061.0(14)
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7106474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0082(16) 0.2266(4) -0.1623(8) 0.064(4) Uani 1 1 d . . .
H1A H -0.0648 0.2034 -0.1919 0.077 Uiso 1 1 calc R . .
H1B H 0.0043 0.2497 -0.2071 0.077 Uiso 1 1 calc R . .
C2 C -0.0294(13) 0.2461(4) -0.0838(9) 0.059(4) Uani 1 1 d . . .
H2A H -0.1335 0.2570 -0.1046 0.071 Uiso 1 1 calc R . .
H2B H 0.0378 0.2711 -0.0577 0.071 Uiso 1 1 calc R . .
C3 C -0.0109(13) 0.2307(4) 0.0738(9) 0.057(4) Uani 1 1 d . . .
H3A H -0.1001 0.2496 0.0617 0.069 Uiso 1 1 calc R . .
H3B H 0.0785 0.2494 0.0987 0.069 Uiso 1 1 calc R . .
C4 C -0.0124(19) 0.1953(4) 0.1431(10) 0.046(4) Uani 1 1 d . . .
C5 C -0.1429(16) 0.1719(5) 0.1377(8) 0.052(4) Uani 1 1 d . . .
H5 H -0.2328 0.1783 0.0904 0.063 Uiso 1 1 calc R . .
C6 C -0.1432(17) 0.1387(5) 0.2019(12) 0.063(4) Uani 1 1 d . . .
H6 H -0.2324 0.1232 0.1964 0.075 Uiso 1 1 calc R . .
C7 C -0.013(2) 0.1291(5) 0.2724(10) 0.050(4) Uani 1 1 d . . .
C8 C 0.1182(16) 0.1521(6) 0.2781(9) 0.055(4) Uani 1 1 d . . .
H8 H 0.2085 0.1454 0.3249 0.066 Uiso 1 1 calc R . .
C9 C 0.1166(16) 0.1852(5) 0.2148(12) 0.048(4) Uani 1 1 d . . .
H9 H 0.2056 0.2009 0.2213 0.058 Uiso 1 1 calc R . .
C10 C -0.1301(16) 0.0778(5) 0.3493(8) 0.067(4) Uani 1 1 d . . .
H10A H -0.2149 0.0983 0.3248 0.080 Uiso 1 1 calc R . .
H10B H -0.1126 0.0741 0.4142 0.080 Uiso 1 1 calc R . .
C11 C -0.1702(15) 0.0327(5) 0.3016(10) 0.050(4) Uani 1 1 d . . .
C12 C -0.2896(12) -0.0391(5) 0.3110(8) 0.055(4) Uani 1 1 d . . .
H12A H -0.3081 -0.0405 0.2456 0.065 Uiso 1 1 calc R . .
H12B H -0.3857 -0.0445 0.3205 0.065 Uiso 1 1 calc R . .
C13 C -0.1779(19) -0.0763(5) 0.3582(8) 0.047(3) Uani 1 1 d . . .
C14 C -0.2222(16) -0.1127(6) 0.3981(9) 0.065(4) Uani 1 1 d . . .
H14 H -0.3215 -0.1153 0.3982 0.078 Uiso 1 1 calc R . .
C15 C -0.115(2) -0.1448(5) 0.4377(9) 0.074(4) Uani 1 1 d . . .
H15 H -0.1441 -0.1708 0.4607 0.089 Uiso 1 1 calc R . .
C16 C 0.035(2) -0.1395(5) 0.4439(8) 0.064(4) Uani 1 1 d . . .
H16 H 0.1059 -0.1613 0.4733 0.077 Uiso 1 1 calc R . .
C17 C 0.0815(17) -0.1024(6) 0.4073(9) 0.048(4) Uani 1 1 d . . .
C18 C -0.027(2) -0.0707(4) 0.3640(8) 0.056(4) Uani 1 1 d . . .
H18 H 0.0008 -0.0453 0.3387 0.067 Uiso 1 1 calc R . .
C19 C 0.2488(15) -0.0977(5) 0.4191(8) 0.063(4) Uani 1 1 d . . .
H19A H 0.3067 -0.0972 0.4841 0.075 Uiso 1 1 calc R . .
H19B H 0.2804 -0.1240 0.3932 0.075 Uiso 1 1 calc R . .
C20 C 0.3071(13) -0.0175(6) 0.4159(11) 0.059(4) Uani 1 1 d . . .
C21 C 0.3427(13) 0.0211(4) 0.3631(9) 0.058(4) Uani 1 1 d . . .
H21A H 0.2628 0.0435 0.3505 0.069 Uiso 1 1 calc R . .
H21B H 0.4379 0.0351 0.3991 0.069 Uiso 1 1 calc R . .
C22 C 0.3896(14) 0.0367(7) 0.2249(10) 0.057(4) Uani 1 1 d . . .
C23 C 0.4237(13) 0.0809(7) 0.2407(10) 0.058(5) Uani 1 1 d . . .
H23 H 0.4281 0.0933 0.2966 0.069 Uiso 1 1 calc R . .
C24 C 0.4525(13) 0.1081(5) 0.1749(14) 0.065(5) Uani 1 1 d . . .
H24 H 0.4766 0.1382 0.1878 0.078 Uiso 1 1 calc R . .
C25 C 0.4455(12) 0.0908(6) 0.0916(11) 0.050(4) Uani 1 1 d . . .
C26 C 0.4161(14) 0.0452(7) 0.0767(9) 0.062(4) Uani 1 1 d . . .
H26 H 0.4146 0.0329 0.0214 0.075 Uiso 1 1 calc R . .
C27 C 0.3892(13) 0.0178(4) 0.1411(13) 0.060(4) Uani 1 1 d . . .
H27 H 0.3711 -0.0127 0.1297 0.073 Uiso 1 1 calc R . .
C28 C 0.4617(15) 0.1198(4) 0.0177(9) 0.063(4) Uani 1 1 d . . .
H28A H 0.5135 0.1472 0.0447 0.076 Uiso 1 1 calc R . .
H28B H 0.5251 0.1045 -0.0114 0.076 Uiso 1 1 calc R . .
C29 C 0.3432(13) 0.1528(4) -0.1316(9) 0.061(4) Uani 1 1 d . . .
H29A H 0.3719 0.1303 -0.1679 0.073 Uiso 1 1 calc R . .
H29B H 0.4255 0.1744 -0.1103 0.073 Uiso 1 1 calc R . .
C30 C 0.2007(15) 0.1759(5) -0.1885(8) 0.065(4) Uani 1 1 d . . .
H30A H 0.2172 0.1919 -0.2388 0.079 Uiso 1 1 calc R . .
H30B H 0.1193 0.1544 -0.2133 0.079 Uiso 1 1 calc R . .
C31 C 0.4349(18) 0.2396(5) 0.1266(10) 0.067(5) Uani 1 1 d . . .
C32 C 0.5493(17) 0.2717(5) 0.1797(9) 0.130(7) Uani 1 1 d . . .
H32A H 0.5000 0.2990 0.1871 0.195 Uiso 1 1 calc R . .
H32B H 0.6195 0.2779 0.1480 0.195 Uiso 1 1 calc R . .
H32C H 0.6034 0.2592 0.2387 0.195 Uiso 1 1 calc R . .
C33 C 0.0577(15) 0.0903(5) 0.0612(9) 0.047(4) Uani 1 1 d . . .
C34 C -0.0109(14) 0.0492(4) 0.0840(8) 0.078(4) Uani 1 1 d . . .
H34A H -0.0776 0.0359 0.0287 0.117 Uiso 1 1 calc R . .
H34B H -0.0678 0.0568 0.1233 0.117 Uiso 1 1 calc R . .
H34C H 0.0682 0.0284 0.1147 0.117 Uiso 1 1 calc R . .
N1 N 0.1625(11) 0.2074(3) -0.1262(6) 0.051(3) Uani 1 1 d . . .
N2 N -0.0100(10) 0.2101(3) -0.0133(7) 0.047(3) Uani 1 1 d . . .
N3 N -0.2378(10) 0.0058(4) 0.3429(6) 0.049(3) Uani 1 1 d . . .
H3 H -0.2523 0.0153 0.3917 0.058 Uiso 1 1 calc R . .
N4 N 0.2865(11) -0.0583(5) 0.3775(7) 0.059(3) Uani 1 1 d . . .
H4 H 0.2964 -0.0612 0.3246 0.071 Uiso 1 1 calc R . .
N5 N 0.3163(11) 0.1315(3) -0.0526(7) 0.051(3) Uani 1 1 d . . .
N6 N 0.3465(13) 0.2147(4) 0.0859(7) 0.072(4) Uani 1 1 d . . .
N7 N 0.1042(12) 0.1206(4) 0.0433(7) 0.051(3) Uani 1 1 d . . .
O1 O 0.0018(10) 0.0962(3) 0.3369(6) 0.065(3) Uani 1 1 d . . .
O2 O -0.1432(10) 0.0236(3) 0.2324(6) 0.079(3) Uani 1 1 d . . .
O3 O 0.2984(10) -0.0111(3) 0.4913(7) 0.085(3) Uani 1 1 d . . .
O4 O 0.3537(9) 0.0049(3) 0.2805(7) 0.066(3) Uani 1 1 d . . .
O5 O 0.6366(12) 0.2296(5) 0.4863(8) 0.192(7) Uani 1 1 d . . .
O6 O 0.4326(16) 0.2363(4) 0.3612(10) 0.198(7) Uani 1 1 d . . .
O7 O 0.5747(18) 0.1790(5) 0.3717(10) 0.258(10) Uani 1 1 d . . .
O8 O 0.435(2) 0.1891(7) 0.4562(10) 0.284(12) Uani 1 1 d . . .
O9 O 0.6047(11) 0.1112(3) 0.7623(7) 0.111(4) Uani 1 1 d . . .
O10 O 0.8665(11) 0.1158(3) 0.8202(6) 0.108(4) Uani 1 1 d . . .
O11 O 0.7171(10) 0.1625(4) 0.8729(7) 0.117(4) Uani 1 1 d . . .
O12 O 0.7325(13) 0.0903(4) 0.9084(8) 0.150(5) Uani 1 1 d . . .
O1W O 0.1213(9) 0.0523(2) 0.8712(5) 0.073(3) Uani 1 1 d . . .
Cl1 Cl 0.5247(5) 0.20790(17) 0.4205(3) 0.0843(13) Uani 1 1 d . . .
Cl2 Cl 0.7299(5) 0.11969(14) 0.8393(3) 0.0658(11) Uani 1 1 d . . .
Cu1 Cu 0.17168(17) 0.17208(5) -0.01415(10) 0.0565(6) Uani 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'
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 C1 C2 108.0(10) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 N2 108.1(9) . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
N2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 111.2(10) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C9 C4 C5 117.0(13) . . ?
C9 C4 C3 121.1(15) . . ?
C5 C4 C3 121.9(15) . . ?
C4 C5 C6 121.7(12) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 120.1(12) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 118.7(13) . . ?
C6 C7 O1 125.0(16) . . ?
C8 C7 O1 116.2(16) . . ?
C7 C8 C9 120.6(12) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 121.9(12) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
O1 C10 C11 111.1(11) . . ?
O1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
O1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 N3 124.8(13) . . ?
O2 C11 C10 122.6(13) . . ?
N3 C11 C10 112.6(13) . . ?
N3 C12 C13 114.3(10) . . ?
N3 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 121.1(12) . . ?
C14 C13 C12 121.9(16) . . ?
C18 C13 C12 117.0(15) . . ?
C15 C14 C13 117.8(13) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 121.3(13) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 121.2(13) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 117.8(12) . . ?
C16 C17 C19 118.6(16) . . ?
C18 C17 C19 123.5(16) . . ?
C17 C18 C13 120.6(12) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N4 C19 C17 114.7(11) . . ?
N4 C19 H19A 108.6 . . ?
C17 C19 H19A 108.6 . . ?
N4 C19 H19B 108.6 . . ?
C17 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
O3 C20 N4 121.7(15) . . ?
O3 C20 C21 119.9(16) . . ?
N4 C20 C21 118.4(14) . . ?
O4 C21 C20 109.2(11) . . ?
O4 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 O4 129.6(16) . . ?
C23 C22 C27 118.8(13) . . ?
O4 C22 C27 111.6(18) . . ?
C22 C23 C24 121.4(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.6(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 117.9(13) . . ?
C24 C25 C28 121.6(17) . . ?
C26 C25 C28 120.4(16) . . ?
C27 C26 C25 122.3(13) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C22 118.8(13) . . ?
C26 C27 H27 120.6 . . ?
C22 C27 H27 120.6 . . ?
N5 C28 C25 113.8(10) . . ?
N5 C28 H28A 108.8 . . ?
C25 C28 H28A 108.8 . . ?
N5 C28 H28B 108.8 . . ?
C25 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N5 C29 C30 108.9(9) . . ?
N5 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
N5 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N1 C30 C29 105.7(10) . . ?
N1 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
N1 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
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 . . ?
N7 C33 C34 178.2(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 N1 C30 114.8(10) . . ?
C1 N1 Cu1 106.5(7) . . ?
C30 N1 Cu1 106.4(7) . . ?
C3 N2 C2 109.3(9) . . ?
C3 N2 Cu1 119.6(7) . . ?
C2 N2 Cu1 106.9(7) . . ?
C11 N3 C12 123.8(11) . . ?
C11 N3 H3 118.1 . . ?
C12 N3 H3 118.1 . . ?
C20 N4 C19 124.2(12) . . ?
C20 N4 H4 117.9 . . ?
C19 N4 H4 117.9 . . ?
C28 N5 C29 110.3(9) . . ?
C28 N5 Cu1 117.4(7) . . ?
C29 N5 Cu1 107.4(7) . . ?
C33 N7 Cu1 169.0(12) . . ?
C7 O1 C10 119.9(11) . . ?
C22 O4 C21 115.9(11) . . ?
O8 Cl1 O6 102.3(11) . . ?
O8 Cl1 O7 111.6(13) . . ?
O6 Cl1 O7 106.8(10) . . ?
O8 Cl1 O5 109.6(9) . . ?
O6 Cl1 O5 111.8(10) . . ?
O7 Cl1 O5 114.2(9) . . ?
O12 Cl2 O9 110.1(7) . . ?
O12 Cl2 O11 105.8(7) . . ?
O9 Cl2 O11 109.6(6) . . ?
O12 Cl2 O10 109.4(7) . . ?
O9 Cl2 O10 111.4(6) . . ?
O11 Cl2 O10 110.4(6) . . ?
N7 Cu1 N1 150.2(4) . . ?
N7 Cu1 N2 92.2(4) . . ?
N1 Cu1 N2 85.4(4) . . ?
N7 Cu1 N5 90.7(4) . . ?
N1 Cu1 N5 84.2(4) . . ?
N2 Cu1 N5 163.8(4) . . ?
N7 Cu1 N6 113.4(4) . . ?
N1 Cu1 N6 96.4(4) . . ?
N2 Cu1 N6 95.4(4) . . ?
N5 Cu1 N6 98.1(4) . . ?
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
C1 N1 1.473(13) . ?
C1 C2 1.493(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.500(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.486(12) . ?
C3 C4 1.509(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.369(14) . ?
C4 C5 1.381(14) . ?
C5 C6 1.404(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(15) . ?
C7 O1 1.375(13) . ?
C8 C9 1.389(14) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 O1 1.418(12) . ?
C10 C11 1.518(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.213(13) . ?
C11 N3 1.312(13) . ?
C12 N3 1.452(13) . ?
C12 C13 1.531(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(15) . ?
C13 C18 1.387(14) . ?
C14 C15 1.372(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(14) . ?
C17 C19 1.515(15) . ?
C18 H18 0.9300 . ?
C19 N4 1.439(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O3 1.214(13) . ?
C20 N4 1.339(15) . ?
C20 C21 1.513(17) . ?
C21 O4 1.404(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.358(16) . ?
C22 O4 1.396(15) . ?
C22 C27 1.415(15) . ?
C23 C24 1.398(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(15) . ?
C25 C28 1.482(15) . ?
C26 C27 1.378(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N5 1.468(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N5 1.475(12) . ?
C29 C30 1.493(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N1 1.474(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.463(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N7 1.078(12) . ?
C33 C34 1.477(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 Cu1 2.009(9) . ?
N2 Cu1 2.042(8) . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
N5 Cu1 2.044(9) . ?
N6 Cu1 2.232(11) . ?
N7 Cu1 1.981(10) . ?
O5 Cl1 1.354(10) . ?
O6 Cl1 1.329(12) . ?
O7 Cl1 1.331(12) . ?
O8 Cl1 1.280(15) . ?
O9 Cl2 1.384(9) . ?
O10 Cl2 1.407(9) . ?
O11 Cl2 1.398(9) . ?
O12 Cl2 1.377(10) . ?
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
N1 C1 C2 N2 -55.3(11) . . . . ?
N2 C3 C4 C9 103.6(12) . . . . ?
N2 C3 C4 C5 -76.8(13) . . . . ?
C9 C4 C5 C6 -1.0(17) . . . . ?
C3 C4 C5 C6 179.4(11) . . . . ?
C4 C5 C6 C7 0.6(18) . . . . ?
C5 C6 C7 C8 -0.9(18) . . . . ?
C5 C6 C7 O1 -177.4(10) . . . . ?
C6 C7 C8 C9 1.6(17) . . . . ?
O1 C7 C8 C9 178.4(10) . . . . ?
C5 C4 C9 C8 1.8(16) . . . . ?
C3 C4 C9 C8 -178.7(10) . . . . ?
C7 C8 C9 C4 -2.1(17) . . . . ?
O1 C10 C11 O2 -30.9(17) . . . . ?
O1 C10 C11 N3 149.9(10) . . . . ?
N3 C12 C13 C14 127.4(12) . . . . ?
N3 C12 C13 C18 -48.9(14) . . . . ?
C18 C13 C14 C15 -4.9(18) . . . . ?
C12 C13 C14 C15 179.0(11) . . . . ?
C13 C14 C15 C16 5(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C18 0.1(18) . . . . ?
C15 C16 C17 C19 178.0(11) . . . . ?
C16 C17 C18 C13 0.0(17) . . . . ?
C19 C17 C18 C13 -177.8(11) . . . . ?
C14 C13 C18 C17 2.5(18) . . . . ?
C12 C13 C18 C17 178.8(10) . . . . ?
C16 C17 C19 N4 179.1(11) . . . . ?
C18 C17 C19 N4 -3.1(17) . . . . ?
O3 C20 C21 O4 177.3(11) . . . . ?
N4 C20 C21 O4 -2.5(15) . . . . ?
O4 C22 C23 C24 -178.0(11) . . . . ?
C27 C22 C23 C24 2.5(18) . . . . ?
C22 C23 C24 C25 0.6(18) . . . . ?
C23 C24 C25 C26 -3.0(18) . . . . ?
C23 C24 C25 C28 174.4(11) . . . . ?
C24 C25 C26 C27 2.2(18) . . . . ?
C28 C25 C26 C27 -175.1(11) . . . . ?
C25 C26 C27 C22 0.8(18) . . . . ?
C23 C22 C27 C26 -3.2(17) . . . . ?
O4 C22 C27 C26 177.2(10) . . . . ?
C24 C25 C28 N5 -100.2(14) . . . . ?
C26 C25 C28 N5 77.1(14) . . . . ?
N5 C29 C30 N1 56.5(12) . . . . ?
C2 C1 N1 C30 163.4(9) . . . . ?
C2 C1 N1 Cu1 45.9(10) . . . . ?
C29 C30 N1 C1 -167.0(9) . . . . ?
C29 C30 N1 Cu1 -49.5(10) . . . . ?
C4 C3 N2 C2 172.6(10) . . . . ?
C4 C3 N2 Cu1 -64.0(12) . . . . ?
C1 C2 N2 C3 166.9(9) . . . . ?
C1 C2 N2 Cu1 36.2(11) . . . . ?
O2 C11 N3 C12 0.2(19) . . . . ?
C10 C11 N3 C12 179.3(10) . . . . ?
C13 C12 N3 C11 96.6(13) . . . . ?
O3 C20 N4 C19 1.7(19) . . . . ?
C21 C20 N4 C19 -178.5(10) . . . . ?
C17 C19 N4 C20 81.7(15) . . . . ?
C25 C28 N5 C29 -169.4(11) . . . . ?
C25 C28 N5 Cu1 67.2(13) . . . . ?
C30 C29 N5 C28 -163.9(10) . . . . ?
C30 C29 N5 Cu1 -34.8(11) . . . . ?
C34 C33 N7 Cu1 -58(53) . . . . ?
C6 C7 O1 C10 -17.3(17) . . . . ?
C8 C7 O1 C10 166.1(10) . . . . ?
C11 C10 O1 C7 100.7(12) . . . . ?
C23 C22 O4 C21 3.9(17) . . . . ?
C27 C22 O4 C21 -176.5(9) . . . . ?
C20 C21 O4 C22 -178.6(9) . . . . ?
C33 N7 Cu1 N1 11(7) . . . . ?
C33 N7 Cu1 N2 96(7) . . . . ?
C33 N7 Cu1 N5 -68(7) . . . . ?
C33 N7 Cu1 N6 -167(6) . . . . ?
C1 N1 Cu1 N7 66.2(12) . . . . ?
C30 N1 Cu1 N7 -56.7(12) . . . . ?
C1 N1 Cu1 N2 -20.2(7) . . . . ?
C30 N1 Cu1 N2 -143.1(8) . . . . ?
C1 N1 Cu1 N5 147.4(8) . . . . ?
C30 N1 Cu1 N5 24.5(7) . . . . ?
C1 N1 Cu1 N6 -115.1(8) . . . . ?
C30 N1 Cu1 N6 122.0(8) . . . . ?
C3 N2 Cu1 N7 76.3(8) . . . . ?
C2 N2 Cu1 N7 -159.1(7) . . . . ?
C3 N2 Cu1 N1 -133.5(8) . . . . ?
C2 N2 Cu1 N1 -8.9(7) . . . . ?
C3 N2 Cu1 N5 176.3(12) . . . . ?
C2 N2 Cu1 N5 -59.1(16) . . . . ?
C3 N2 Cu1 N6 -37.5(8) . . . . ?
C2 N2 Cu1 N6 87.1(7) . . . . ?
C28 N5 Cu1 N7 -79.0(8) . . . . ?
C29 N5 Cu1 N7 156.2(7) . . . . ?
C28 N5 Cu1 N1 130.5(8) . . . . ?
C29 N5 Cu1 N1 5.6(7) . . . . ?
C28 N5 Cu1 N2 -179(72) . . . . ?
C29 N5 Cu1 N2 56.0(17) . . . . ?
C28 N5 Cu1 N6 34.8(9) . . . . ?
C29 N5 Cu1 N6 -90.0(7) . . . . ?
