#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011182.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_7011182
loop_
_publ_author_name
'Goutam Kumar Patra'
'Israel Goldberg'
_publ_section_title
;
 Coordination polymers of transition metal ions with polydentate imine
 ligands. Syntheses, materials characterization, and crystal structures
 of polymeric complexes of copper(I), silver(I) and zinc(II)
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1051
_journal_page_last               1057
_journal_paper_doi               10.1039/b108616b
_journal_year                    2002
_chemical_formula_sum            'C58 H51 Cl Cu N14 O4.5'
_chemical_formula_weight         1115.12
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.419(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6180(7)
_cell_length_b                   21.5640(9)
_cell_length_c                   18.8540(10)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.11
_cell_volume                     5531.7(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9806
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_colour            red-yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+9.7310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                4585
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108616b.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C58 H51 Cl Cu N14 O4.50'
_cod_database_code               7011182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu Cu 0.42716(6) 0.08395(4) 0.11681(4) 0.0436(3) Uani 1 1 d . . .
N1 N 0.0048(4) 0.1709(3) 0.4114(3) 0.0476(16) Uani 1 1 d . . .
N2 N 0.0581(4) 0.1601(3) 0.3498(3) 0.0466(16) Uani 1 1 d . . .
N3 N -0.1347(4) 0.2257(3) 0.2786(3) 0.0411(14) Uani 1 1 d . . .
N4 N -0.1013(4) 0.2797(3) 0.3140(3) 0.0437(15) Uani 1 1 d . . .
C5 C -0.0863(5) 0.1813(3) 0.3948(3) 0.0398(17) Uani 1 1 d . . .
C6 C -0.1254(4) 0.1773(3) 0.3188(3) 0.0349(16) Uani 1 1 d . . .
C7 C -0.1552(5) 0.1952(3) 0.4515(3) 0.0414(17) Uani 1 1 d . . .
C8 C -0.1285(6) 0.1820(4) 0.5216(4) 0.057(2) Uani 1 1 d . . .
H8 H -0.0675 0.1623 0.5327 0.069 Uiso 1 1 calc R . .
C9 C -0.1893(6) 0.1972(4) 0.5755(4) 0.059(2) Uani 1 1 d . . .
H9 H -0.1702 0.1888 0.6235 0.070 Uiso 1 1 calc R . .
C10 C -0.2801(7) 0.2253(4) 0.5580(4) 0.065(2) Uani 1 1 d . . .
H10 H -0.3223 0.2368 0.5946 0.077 Uiso 1 1 calc R . .
C11 C -0.3084(6) 0.2363(4) 0.4883(4) 0.061(2) Uani 1 1 d . . .
H11 H -0.3704 0.2547 0.4770 0.073 Uiso 1 1 calc R . .
C12 C -0.2469(5) 0.2207(4) 0.4347(4) 0.049(2) Uani 1 1 d . . .
H12 H -0.2673 0.2274 0.3865 0.059 Uiso 1 1 calc R . .
C13 C -0.1498(5) 0.1165(4) 0.2909(4) 0.0418(18) Uani 1 1 d . . .
C14 C -0.1736(5) 0.1072(4) 0.2191(4) 0.0458(18) Uani 1 1 d . . .
H14 H -0.1801 0.1418 0.1881 0.055 Uiso 1 1 calc R . .
C15 C -0.1881(5) 0.0475(4) 0.1922(4) 0.055(2) Uani 1 1 d . . .
H15 H -0.2039 0.0420 0.1431 0.066 Uiso 1 1 calc R . .
C16 C -0.1800(5) -0.0030(4) 0.2355(5) 0.058(2) Uani 1 1 d . . .
H16 H -0.1890 -0.0435 0.2164 0.070 Uiso 1 1 calc R . .
C17 C -0.1590(7) 0.0047(4) 0.3064(5) 0.073(3) Uani 1 1 d . . .
H17 H -0.1544 -0.0303 0.3370 0.087 Uiso 1 1 calc R . .
C18 C -0.1442(6) 0.0641(4) 0.3338(4) 0.063(2) Uani 1 1 d . . .
H18 H -0.1300 0.0690 0.3833 0.076 Uiso 1 1 calc R . .
C19 C 0.1486(5) 0.1469(4) 0.3632(4) 0.049(2) Uani 1 1 d . . .
H19 H 0.1735 0.1441 0.4109 0.058 Uiso 1 1 calc R . .
C20 C 0.2133(5) 0.1360(3) 0.3043(4) 0.0405(17) Uani 1 1 d . . .
C21 C 0.3130(5) 0.1265(4) 0.3181(4) 0.048(2) Uani 1 1 d . . .
H21 H 0.3401 0.1271 0.3654 0.058 Uiso 1 1 calc R . .
C22 C 0.3717(5) 0.1159(4) 0.2613(4) 0.0473(19) Uani 1 1 d . . .
H22 H 0.4400 0.1096 0.2712 0.057 Uiso 1 1 calc R . .
N23 N 0.3396(4) 0.1141(3) 0.1939(3) 0.0447(15) Uani 1 1 d . . .
C24 C 0.2423(5) 0.1237(4) 0.1814(4) 0.052(2) Uani 1 1 d . . .
H24 H 0.2165 0.1230 0.1338 0.062 Uiso 1 1 calc R . .
C25 C 0.1795(5) 0.1343(4) 0.2349(4) 0.053(2) Uani 1 1 d . . .
H25 H 0.1115 0.1406 0.2238 0.063 Uiso 1 1 calc R . .
C26 C -0.1122(5) 0.3288(4) 0.2769(4) 0.0399(17) Uani 1 1 d . . .
H26 H -0.1449 0.3268 0.2314 0.048 Uiso 1 1 calc R . .
C27 C -0.0748(4) 0.3883(3) 0.3039(3) 0.0335(16) Uani 1 1 d . . .
C28 C -0.0900(5) 0.4415(3) 0.2644(4) 0.0391(17) Uani 1 1 d . . .
H28 H -0.1273 0.4406 0.2207 0.047 Uiso 1 1 calc R . .
C29 C -0.0492(5) 0.4964(3) 0.2904(4) 0.0405(17) Uani 1 1 d . . .
H29 H -0.0603 0.5330 0.2630 0.049 Uiso 1 1 calc R . .
N30 N 0.0049(4) 0.5015(3) 0.3515(3) 0.0414(15) Uani 1 1 d . . .
C31 C 0.0172(5) 0.4488(4) 0.3898(4) 0.0430(18) Uani 1 1 d . . .
H31 H 0.0534 0.4509 0.4340 0.052 Uiso 1 1 calc R . .
C32 C -0.0201(5) 0.3923(4) 0.3680(4) 0.0423(18) Uani 1 1 d . . .
H32 H -0.0087 0.3563 0.3963 0.051 Uiso 1 1 calc R . .
N33 N 0.8984(4) 0.2163(3) -0.1049(3) 0.0466(16) Uani 1 1 d . . .
N34 N 0.8290(4) 0.1840(3) -0.0651(3) 0.0498(16) Uani 1 1 d . . .
N35 N 0.9262(4) 0.0700(3) -0.1552(3) 0.0432(15) Uani 1 1 d . . .
N36 N 1.0170(4) 0.0841(3) -0.1189(3) 0.0448(15) Uani 1 1 d . . .
C37 C 0.9254(5) 0.1843(4) -0.1576(4) 0.0423(18) Uani 1 1 d . . .
C38 C 0.8813(5) 0.1209(4) -0.1751(3) 0.0387(17) Uani 1 1 d . . .
C39 C 0.7886(5) 0.1180(4) -0.2176(4) 0.0417(18) Uani 1 1 d . . .
C40 C 0.7573(6) 0.0625(4) -0.2476(4) 0.057(2) Uani 1 1 d . . .
H40 H 0.7948 0.0258 -0.2394 0.069 Uiso 1 1 calc R . .
C41 C 0.6709(6) 0.0603(5) -0.2896(4) 0.069(3) Uani 1 1 d . . .
H41 H 0.6488 0.0221 -0.3096 0.082 Uiso 1 1 calc R . .
C42 C 0.6175(6) 0.1137(6) -0.3020(4) 0.070(3) Uani 1 1 d . . .
H42 H 0.5592 0.1124 -0.3314 0.085 Uiso 1 1 calc R . .
C43 C 0.6479(5) 0.1685(5) -0.2723(4) 0.063(3) Uani 1 1 d . . .
H43 H 0.6101 0.2050 -0.2808 0.076 Uiso 1 1 calc R . .
C44 C 0.7332(5) 0.1715(4) -0.2302(4) 0.052(2) Uani 1 1 d . . .
H44 H 0.7540 0.2099 -0.2098 0.063 Uiso 1 1 calc R . .
C45 C 0.9985(5) 0.2084(4) -0.2068(4) 0.0438(19) Uani 1 1 d . . .
C46 C 1.0382(5) 0.2668(4) -0.1966(4) 0.052(2) Uani 1 1 d . . .
H46 H 1.0173 0.2918 -0.1586 0.063 Uiso 1 1 calc R . .
C47 C 1.1084(5) 0.2895(4) -0.2415(5) 0.060(2) Uani 1 1 d . . .
H47 H 1.1350 0.3298 -0.2345 0.072 Uiso 1 1 calc R . .
C48 C 1.1391(6) 0.2526(5) -0.2966(4) 0.066(3) Uani 1 1 d . . .
H48 H 1.1869 0.2679 -0.3274 0.079 Uiso 1 1 calc R . .
C49 C 1.1008(5) 0.1937(5) -0.3071(4) 0.060(2) Uani 1 1 d . . .
H49 H 1.1234 0.1683 -0.3442 0.072 Uiso 1 1 calc R . .
C50 C 1.0300(5) 0.1723(4) -0.2637(4) 0.054(2) Uani 1 1 d . . .
H50 H 1.0018 0.1325 -0.2722 0.064 Uiso 1 1 calc R . .
C51 C 0.7645(5) 0.2186(4) -0.0396(3) 0.0416(17) Uani 1 1 d . . .
H51 H 0.7652 0.2620 -0.0483 0.050 Uiso 1 1 calc R . .
C52 C 0.6880(5) 0.1911(3) 0.0040(3) 0.0390(17) Uani 1 1 d . . .
C53 C 0.6010(5) 0.2212(4) 0.0157(4) 0.050(2) Uani 1 1 d . . .
H53 H 0.5904 0.2625 -0.0004 0.060 Uiso 1 1 calc R . .
C54 C 0.5289(5) 0.1898(4) 0.0518(4) 0.0481(19) Uani 1 1 d . . .
H54 H 0.4689 0.2109 0.0590 0.058 Uiso 1 1 calc R . .
N55 N 0.5378(4) 0.1322(3) 0.0771(3) 0.0411(14) Uani 1 1 d . . .
C56 C 0.6259(5) 0.1049(4) 0.0672(4) 0.052(2) Uani 1 1 d . . .
H56 H 0.6365 0.0642 0.0851 0.062 Uiso 1 1 calc R . .
C57 C 0.7004(5) 0.1332(4) 0.0328(4) 0.051(2) Uani 1 1 d . . .
H57 H 0.7614 0.1124 0.0289 0.061 Uiso 1 1 calc R . .
C58 C 1.0534(5) 0.0383(4) -0.0842(3) 0.0386(17) Uani 1 1 d . . .
H58 H 1.0207 -0.0007 -0.0850 0.046 Uiso 1 1 calc R . .
C59 C 1.1455(5) 0.0460(3) -0.0432(3) 0.0369(16) Uani 1 1 d . . .
C60 C 1.1733(5) 0.0049(3) 0.0093(4) 0.0420(18) Uani 1 1 d . . .
H60 H 1.1326 -0.0297 0.0181 0.050 Uiso 1 1 calc R . .
C61 C 1.2583(5) 0.0128(4) 0.0493(4) 0.0444(19) Uani 1 1 d . . .
H61 H 1.2750 -0.0168 0.0852 0.053 Uiso 1 1 calc R . .
N62 N 1.3201(4) 0.0614(3) 0.0395(3) 0.0411(15) Uani 1 1 d . . .
C63 C 1.2926(5) 0.1014(3) -0.0114(4) 0.0411(18) Uani 1 1 d . . .
H63 H 1.3338 0.1361 -0.0190 0.049 Uiso 1 1 calc R . .
C64 C 1.2081(5) 0.0956(3) -0.0539(3) 0.0414(18) Uani 1 1 d . . .
H64 H 1.1929 0.1252 -0.0900 0.050 Uiso 1 1 calc R . .
Cl65 Cl 0.82864(18) 0.37897(12) 0.05783(11) 0.0686(7) Uani 1 1 d . . .
O66 O 0.9154(7) 0.3740(6) 0.0909(6) 0.187(5) Uani 1 1 d . . .
O67 O 0.8369(7) 0.3858(5) -0.0102(3) 0.158(4) Uani 1 1 d . . .
O68 O 0.7699(7) 0.3279(4) 0.0723(6) 0.164(4) Uani 1 1 d . . .
O69 O 0.7841(10) 0.4320(6) 0.0891(8) 0.234(7) Uani 1 1 d . . .
N70 N 1.0033(7) 0.1159(4) 0.0673(4) 0.090(3) Uani 1 1 d . . .
C71 C 0.9852(6) 0.1654(6) 0.0823(5) 0.076(3) Uani 1 1 d . . .
C72 C 0.9573(7) 0.2292(4) 0.1064(8) 0.126(5) Uani 1 1 d . . .
H72A H 0.8858 0.2340 0.1017 0.188 Uiso 1 1 calc R . .
H72B H 0.9887 0.2603 0.0769 0.188 Uiso 1 1 calc R . .
H72C H 0.9792 0.2349 0.1561 0.188 Uiso 1 1 calc R . .
N73 N 0.9310(6) 0.5791(5) 0.1348(5) 0.100(3) Uani 1 1 d . . .
C74 C 0.9113(7) 0.5712(5) 0.0763(5) 0.074(3) Uani 1 1 d . . .
C75 C 0.8881(8) 0.5625(5) 0.0017(5) 0.090(3) Uani 1 1 d . . .
H75A H 0.9483 0.5659 -0.0248 0.135 Uiso 1 1 calc R . .
H75B H 0.8411 0.5942 -0.0149 0.135 Uiso 1 1 calc R . .
H75C H 0.8592 0.5213 -0.0061 0.135 Uiso 1 1 calc R . .
O76 O 0.4955(12) 0.5106(8) -0.0300(7) 0.107(5) Uiso 0.50 1 d P . .
C77 C 0.5874(13) 0.4986(9) -0.0309(10) 0.172(7) Uiso 1 1 d . . .
C78 C 0.6180(17) 0.5155(12) -0.0959(14) 0.250(10) 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'
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'
Cu Cu 0.3201 1.2651 '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'
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
N55 Cu N23 125.2(2) . . ?
N55 Cu N30 102.7(2) . 2_545 ?
N23 Cu N30 109.6(2) . 2_545 ?
N55 Cu N62 112.1(2) . 1_455 ?
N23 Cu N62 99.3(2) . 1_455 ?
N30 Cu N62 107.0(2) 2_545 1_455 ?
C5 N1 N2 110.7(5) . . ?
C19 N2 N1 113.5(6) . . ?
C6 N3 N4 111.6(6) . . ?
C26 N4 N3 113.6(6) . . ?
N1 C5 C7 119.6(6) . . ?
N1 C5 C6 121.2(5) . . ?
C7 C5 C6 119.2(6) . . ?
N3 C6 C13 120.2(6) . . ?
N3 C6 C5 122.2(6) . . ?
C13 C6 C5 117.6(6) . . ?
C8 C7 C12 119.8(6) . . ?
C8 C7 C5 119.9(6) . . ?
C12 C7 C5 120.3(6) . . ?
C9 C8 C7 120.9(8) . . ?
C8 C9 C10 118.7(7) . . ?
C11 C10 C9 120.5(7) . . ?
C12 C11 C10 120.3(8) . . ?
C11 C12 C7 119.7(7) . . ?
C14 C13 C18 116.9(7) . . ?
C14 C13 C6 121.7(7) . . ?
C18 C13 C6 121.3(7) . . ?
C13 C14 C15 120.7(7) . . ?
C16 C15 C14 121.0(8) . . ?
C15 C16 C17 119.8(8) . . ?
C16 C17 C18 119.7(8) . . ?
C13 C18 C17 121.9(8) . . ?
N2 C19 C20 119.4(6) . . ?
C25 C20 C21 117.7(6) . . ?
C25 C20 C19 122.6(6) . . ?
C21 C20 C19 119.7(6) . . ?
C20 C21 C22 118.1(6) . . ?
N23 C22 C21 124.6(6) . . ?
C22 N23 C24 116.4(6) . . ?
C22 N23 Cu 121.1(4) . . ?
C24 N23 Cu 121.7(5) . . ?
N23 C24 C25 122.3(7) . . ?
C20 C25 C24 120.9(7) . . ?
N4 C26 C27 120.4(7) . . ?
C28 C27 C32 118.7(7) . . ?
C28 C27 C26 119.9(6) . . ?
C32 C27 C26 121.3(7) . . ?
C27 C28 C29 118.1(7) . . ?
N30 C29 C28 124.6(7) . . ?
C31 N30 C29 116.1(6) . . ?
C31 N30 Cu 121.3(5) . 2 ?
C29 N30 Cu 122.5(5) . 2 ?
N30 C31 C32 123.2(7) . . ?
C31 C32 C27 119.3(7) . . ?
C37 N33 N34 111.6(6) . . ?
C51 N34 N33 113.7(6) . . ?
C38 N35 N36 110.3(6) . . ?
C58 N36 N35 113.2(6) . . ?
N33 C37 C45 121.4(7) . . ?
N33 C37 C38 121.9(6) . . ?
C45 C37 C38 116.7(6) . . ?
N35 C38 C39 120.3(7) . . ?
N35 C38 C37 121.1(6) . . ?
C39 C38 C37 118.6(6) . . ?
C40 C39 C44 119.5(7) . . ?
C40 C39 C38 120.2(7) . . ?
C44 C39 C38 120.3(7) . . ?
C39 C40 C41 120.1(9) . . ?
C42 C41 C40 119.7(9) . . ?
C43 C42 C41 120.4(8) . . ?
C42 C43 C44 120.7(9) . . ?
C43 C44 C39 119.6(8) . . ?
C46 C45 C50 118.8(7) . . ?
C46 C45 C37 120.2(7) . . ?
C50 C45 C37 121.1(7) . . ?
C45 C46 C47 120.7(8) . . ?
C46 C47 C48 119.4(8) . . ?
C49 C48 C47 120.7(7) . . ?
C50 C49 C48 119.6(8) . . ?
C49 C50 C45 120.8(8) . . ?
N34 C51 C52 119.4(7) . . ?
C57 C52 C53 117.3(6) . . ?
C57 C52 C51 120.6(6) . . ?
C53 C52 C51 122.0(7) . . ?
C52 C53 C54 118.4(7) . . ?
N55 C54 C53 124.9(7) . . ?
C54 N55 C56 114.9(6) . . ?
C54 N55 Cu 124.0(5) . . ?
C56 N55 Cu 120.7(5) . . ?
N55 C56 C57 123.3(7) . . ?
C52 C57 C56 120.8(7) . . ?
N36 C58 C59 119.5(7) . . ?
C60 C59 C64 116.7(6) . . ?
C60 C59 C58 121.0(6) . . ?
C64 C59 C58 122.3(6) . . ?
C61 C60 C59 121.4(7) . . ?
N62 C61 C60 122.3(7) . . ?
C63 N62 C61 116.1(6) . . ?
C63 N62 Cu 121.5(5) . 1_655 ?
C61 N62 Cu 120.3(5) . 1_655 ?
N62 C63 C64 124.1(7) . . ?
C63 C64 C59 119.3(7) . . ?
O67 Cl65 O66 111.3(7) . . ?
O67 Cl65 O68 110.9(6) . . ?
O66 Cl65 O68 110.7(7) . . ?
O67 Cl65 O69 111.8(9) . . ?
O66 Cl65 O69 104.9(8) . . ?
O68 Cl65 O69 107.0(7) . . ?
N70 C71 C72 176.0(11) . . ?
N73 C74 C75 178.5(11) . . ?
O76 O76 C77 82.9(18) 3_665 . ?
O76 O76 C77 50.0(12) 3_665 3_665 ?
C77 O76 C77 132.9(13) . 3_665 ?
O76 C77 C78 107.1(19) . . ?
O76 C77 O76 47.1(13) . 3_665 ?
C78 C77 O76 154(2) . 3_665 ?
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
Cu N55 2.001(6) . ?
Cu N23 2.026(5) . ?
Cu N30 2.080(6) 2_545 ?
Cu N62 2.076(6) 1_455 ?
N1 C5 1.286(8) . ?
N1 N2 1.414(7) . ?
N2 C19 1.279(8) . ?
N3 C6 1.291(8) . ?
N3 N4 1.408(8) . ?
N4 C26 1.275(9) . ?
C5 C7 1.483(9) . ?
C5 C6 1.510(9) . ?
C6 C13 1.447(10) . ?
C7 C8 1.385(10) . ?
C7 C12 1.389(9) . ?
C8 C9 1.376(10) . ?
C9 C10 1.404(11) . ?
C10 C11 1.373(11) . ?
C11 C12 1.381(9) . ?
C13 C14 1.393(10) . ?
C13 C18 1.390(11) . ?
C14 C15 1.393(10) . ?
C15 C16 1.363(11) . ?
C16 C17 1.366(11) . ?
C17 C18 1.393(11) . ?
C19 C20 1.467(9) . ?
C20 C25 1.368(9) . ?
C20 C21 1.387(9) . ?
C21 C22 1.384(9) . ?
C22 N23 1.327(8) . ?
N23 C24 1.352(8) . ?
C24 C25 1.370(9) . ?
C26 C27 1.464(9) . ?
C27 C28 1.378(9) . ?
C27 C32 1.395(9) . ?
C28 C29 1.388(9) . ?
C29 N30 1.346(9) . ?
N30 C31 1.354(9) . ?
N30 Cu 2.080(6) 2 ?
C31 C32 1.377(10) . ?
N33 C37 1.277(9) . ?
N33 N34 1.415(7) . ?
N34 C51 1.263(8) . ?
N35 C38 1.304(9) . ?
N35 N36 1.419(7) . ?
N36 C58 1.275(8) . ?
C37 C45 1.483(9) . ?
C37 C38 1.525(10) . ?
C38 C39 1.467(9) . ?
C39 C40 1.383(10) . ?
C39 C44 1.395(10) . ?
C40 C41 1.392(11) . ?
C41 C42 1.377(13) . ?
C42 C43 1.364(13) . ?
C43 C44 1.381(10) . ?
C45 C46 1.380(10) . ?
C45 C50 1.408(10) . ?
C46 C47 1.392(10) . ?
C47 C48 1.386(12) . ?
C48 C49 1.385(12) . ?
C49 C50 1.371(10) . ?
C51 C52 1.478(9) . ?
C52 C57 1.369(10) . ?
C52 C53 1.378(9) . ?
C53 C54 1.395(10) . ?
C54 N55 1.333(9) . ?
N55 C56 1.357(8) . ?
C56 C57 1.370(9) . ?
C58 C59 1.454(9) . ?
C59 C60 1.371(9) . ?
C59 C64 1.386(9) . ?
C60 C61 1.365(9) . ?
C61 N62 1.362(9) . ?
N62 C63 1.332(8) . ?
N62 Cu 2.076(6) 1_655 ?
C63 C64 1.380(9) . ?
Cl65 O67 1.302(7) . ?
Cl65 O66 1.317(8) . ?
Cl65 O68 1.396(7) . ?
Cl65 O69 1.433(10) . ?
N70 C71 1.135(12) . ?
C71 C72 1.502(14) . ?
N73 C74 1.137(11) . ?
C74 C75 1.442(13) . ?
O76 O76 1.22(3) 3_665 ?
O76 C77 1.28(2) . ?
O76 C77 1.66(2) 3_665 ?
C77 C78 1.36(3) . ?
C77 O76 1.66(2) 3_665 ?
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
C5 N1 N2 C19 -177.3(7) . . . . ?
C6 N3 N4 C26 -177.8(5) . . . . ?
N2 N1 C5 C7 -178.6(6) . . . . ?
N2 N1 C5 C6 3.8(10) . . . . ?
N4 N3 C6 C13 -176.1(5) . . . . ?
N4 N3 C6 C5 2.0(8) . . . . ?
N1 C5 C6 N3 -96.2(9) . . . . ?
C7 C5 C6 N3 86.2(8) . . . . ?
N1 C5 C6 C13 81.9(8) . . . . ?
C7 C5 C6 C13 -95.7(8) . . . . ?
N1 C5 C7 C8 -16.0(11) . . . . ?
C6 C5 C7 C8 161.7(7) . . . . ?
N1 C5 C7 C12 164.8(7) . . . . ?
C6 C5 C7 C12 -17.6(10) . . . . ?
C12 C7 C8 C9 -3.8(12) . . . . ?
C5 C7 C8 C9 176.9(7) . . . . ?
C7 C8 C9 C10 1.2(12) . . . . ?
C8 C9 C10 C11 1.2(13) . . . . ?
C9 C10 C11 C12 -1.1(13) . . . . ?
C10 C11 C12 C7 -1.5(12) . . . . ?
C8 C7 C12 C11 4.0(12) . . . . ?
C5 C7 C12 C11 -176.7(7) . . . . ?
N3 C6 C13 C14 6.9(10) . . . . ?
C5 C6 C13 C14 -171.3(6) . . . . ?
N3 C6 C13 C18 -177.3(7) . . . . ?
C5 C6 C13 C18 4.5(9) . . . . ?
C18 C13 C14 C15 -1.9(10) . . . . ?
C6 C13 C14 C15 174.1(6) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C14 C15 C16 C17 1.1(12) . . . . ?
C15 C16 C17 C18 -1.1(13) . . . . ?
C14 C13 C18 C17 1.8(12) . . . . ?
C6 C13 C18 C17 -174.2(7) . . . . ?
C16 C17 C18 C13 -0.3(14) . . . . ?
N1 N2 C19 C20 -178.6(6) . . . . ?
N2 C19 C20 C25 -5.6(12) . . . . ?
N2 C19 C20 C21 175.0(7) . . . . ?
C25 C20 C21 C22 0.1(11) . . . . ?
C19 C20 C21 C22 179.5(7) . . . . ?
C20 C21 C22 N23 -0.3(13) . . . . ?
C21 C22 N23 C24 0.4(12) . . . . ?
C21 C22 N23 Cu -169.4(6) . . . . ?
N55 Cu N23 C22 -75.2(6) . . . . ?
N30 Cu N23 C22 47.2(6) 2_545 . . . ?
N62 Cu N23 C22 159.2(6) 1_455 . . . ?
N55 Cu N23 C24 115.5(6) . . . . ?
N30 Cu N23 C24 -122.1(6) 2_545 . . . ?
N62 Cu N23 C24 -10.2(6) 1_455 . . . ?
C22 N23 C24 C25 -0.5(12) . . . . ?
Cu N23 C24 C25 169.3(6) . . . . ?
C21 C20 C25 C24 -0.2(12) . . . . ?
C19 C20 C25 C24 -179.6(8) . . . . ?
N23 C24 C25 C20 0.4(13) . . . . ?
N3 N4 C26 C27 -175.5(5) . . . . ?
N4 C26 C27 C28 -177.7(6) . . . . ?
N4 C26 C27 C32 4.9(9) . . . . ?
C32 C27 C28 C29 0.5(9) . . . . ?
C26 C27 C28 C29 -176.9(6) . . . . ?
C27 C28 C29 N30 0.3(10) . . . . ?
C28 C29 N30 C31 -1.5(9) . . . . ?
C28 C29 N30 Cu 175.1(5) . . . 2 ?
C29 N30 C31 C32 1.8(9) . . . . ?
Cu N30 C31 C32 -174.8(5) 2 . . . ?
N30 C31 C32 C27 -1.0(10) . . . . ?
C28 C27 C32 C31 -0.2(9) . . . . ?
C26 C27 C32 C31 177.2(6) . . . . ?
C37 N33 N34 C51 -144.8(6) . . . . ?
C38 N35 N36 C58 164.8(6) . . . . ?
N34 N33 C37 C45 -179.5(6) . . . . ?
N34 N33 C37 C38 3.2(9) . . . . ?
N36 N35 C38 C39 176.2(5) . . . . ?
N36 N35 C38 C37 -1.3(8) . . . . ?
N33 C37 C38 N35 -98.2(8) . . . . ?
C45 C37 C38 N35 84.3(8) . . . . ?
N33 C37 C38 C39 84.3(8) . . . . ?
C45 C37 C38 C39 -93.2(7) . . . . ?
N35 C38 C39 C40 -11.6(10) . . . . ?
C37 C38 C39 C40 165.9(6) . . . . ?
N35 C38 C39 C44 170.6(6) . . . . ?
C37 C38 C39 C44 -11.9(9) . . . . ?
C44 C39 C40 C41 -0.3(11) . . . . ?
C38 C39 C40 C41 -178.1(7) . . . . ?
C39 C40 C41 C42 0.9(12) . . . . ?
C40 C41 C42 C43 -1.2(12) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C42 C43 C44 C39 -0.2(11) . . . . ?
C40 C39 C44 C43 -0.1(10) . . . . ?
C38 C39 C44 C43 177.7(6) . . . . ?
N33 C37 C45 C46 -0.7(10) . . . . ?
C38 C37 C45 C46 176.8(6) . . . . ?
N33 C37 C45 C50 178.3(7) . . . . ?
C38 C37 C45 C50 -4.3(9) . . . . ?
C50 C45 C46 C47 -0.3(11) . . . . ?
C37 C45 C46 C47 178.6(6) . . . . ?
C45 C46 C47 C48 -0.5(11) . . . . ?
C46 C47 C48 C49 -0.1(12) . . . . ?
C47 C48 C49 C50 1.6(12) . . . . ?
C48 C49 C50 C45 -2.5(12) . . . . ?
C46 C45 C50 C49 1.9(11) . . . . ?
C37 C45 C50 C49 -177.1(7) . . . . ?
N33 N34 C51 C52 -179.3(6) . . . . ?
N34 C51 C52 C57 17.7(10) . . . . ?
N34 C51 C52 C53 -160.6(7) . . . . ?
C57 C52 C53 C54 -4.2(11) . . . . ?
C51 C52 C53 C54 174.2(6) . . . . ?
C52 C53 C54 N55 0.9(11) . . . . ?
C53 C54 N55 C56 1.8(10) . . . . ?
C53 C54 N55 Cu -171.2(6) . . . . ?
N23 Cu N55 C54 -52.6(6) . . . . ?
N30 Cu N55 C54 -178.0(5) 2_545 . . . ?
N62 Cu N55 C54 67.5(6) 1_455 . . . ?
N23 Cu N55 C56 134.7(5) . . . . ?
N30 Cu N55 C56 9.3(6) 2_545 . . . ?
N62 Cu N55 C56 -105.2(5) 1_455 . . . ?
C54 N55 C56 C57 -1.2(11) . . . . ?
Cu N55 C56 C57 172.1(6) . . . . ?
C53 C52 C57 C56 4.8(11) . . . . ?
C51 C52 C57 C56 -173.5(7) . . . . ?
N55 C56 C57 C52 -2.1(12) . . . . ?
N35 N36 C58 C59 -178.9(5) . . . . ?
N36 C58 C59 C60 161.8(6) . . . . ?
N36 C58 C59 C64 -16.6(10) . . . . ?
C64 C59 C60 C61 0.3(10) . . . . ?
C58 C59 C60 C61 -178.2(6) . . . . ?
C59 C60 C61 N62 0.0(11) . . . . ?
C60 C61 N62 C63 0.3(10) . . . . ?
C60 C61 N62 Cu 164.0(5) . . . 1_655 ?
C61 N62 C63 C64 -0.9(10) . . . . ?
Cu N62 C63 C64 -164.4(5) 1_655 . . . ?
N62 C63 C64 C59 1.2(10) . . . . ?
C60 C59 C64 C63 -0.8(10) . . . . ?
C58 C59 C64 C63 177.6(6) . . . . ?
O76 O76 C77 C78 179(2) 3_665 . . . ?
C77 O76 C77 C78 179(2) 3_665 . . . ?
C77 O76 C77 O76 0.005(3) 3_665 . . 3_665 ?
