#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317710.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_4317710
loop_
_publ_author_name
'John M. Rowland'
'Marilyn M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
 Chiral Monomeric and Homochiral Dimeric Copper(II) Complexes of a New
 Chiral Ligand, N-(1,2-Bis(2-pyridyl)ethyl)pyridine-2-carboxamide: An
 Example of Molecular Self-Recognition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1545
_journal_page_last               1549
_journal_paper_doi               10.1021/ic0109905
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C41 H37.5 Cl2 Cu2 N10.5 O10'
_chemical_formula_weight         1035.30
_chemical_name_common            '[Cu2PEA2](ClO4)2.2.5CH3CN'
_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                 90.8930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4124(7)
_cell_length_b                   13.6347(8)
_cell_length_c                   25.7106(15)
_cell_measurement_reflns_used    6246
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.7
_cell_volume                     4350.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            57964
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.6985
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.0 (Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.097
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+7.6655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                11406
_reflns_number_total             13676
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0109905_2.cif
_cod_data_source_block           mn1119
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41 H37.50 Cl2 Cu2 N10.50 O10'
_cod_database_code               4317710
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
Cu1 Cu 0.37879(2) 0.58765(2) 0.164364(10) 0.01943(7) Uani 1 1 d . A .
Cu2 Cu 0.33294(2) 0.79788(2) 0.081828(11) 0.02318(8) Uani 1 1 d . A .
O1 O 0.60822(15) 0.59612(15) 0.05845(7) 0.0289(4) Uani 1 1 d . . .
N1 N 0.51969(17) 0.65167(15) 0.18603(8) 0.0216(4) Uani 1 1 d . A .
N2 N 0.44017(16) 0.59417(14) 0.09656(7) 0.0188(3) Uani 1 1 d . A .
N3 N 0.28920(16) 0.48226(15) 0.13119(7) 0.0199(4) Uani 1 1 d . A .
N4 N 0.38432(17) 0.76821(16) 0.01063(7) 0.0222(4) Uani 1 1 d . A .
C1 C 0.5545(2) 0.6842(2) 0.23292(10) 0.0297(5) Uani 1 1 d . . .
H1 H 0.5050 0.6872 0.2607 0.036 Uiso 1 1 calc R A .
C2 C 0.6601(3) 0.7135(2) 0.24195(11) 0.0367(6) Uani 1 1 d . A .
H2 H 0.6826 0.7358 0.2754 0.044 Uiso 1 1 calc R . .
C3 C 0.7323(2) 0.7098(2) 0.20145(12) 0.0375(6) Uani 1 1 d . . .
H3 H 0.8054 0.7286 0.2068 0.045 Uiso 1 1 calc R A .
C4 C 0.6961(2) 0.6781(2) 0.15258(11) 0.0300(5) Uani 1 1 d . A .
H4 H 0.7438 0.6764 0.1240 0.036 Uiso 1 1 calc R . .
C5 C 0.59022(19) 0.64941(17) 0.14625(9) 0.0215(4) Uani 1 1 d . . .
C6 C 0.54634(19) 0.61056(17) 0.09497(9) 0.0202(4) Uani 1 1 d . A .
C7 C 0.38846(19) 0.53612(17) 0.05555(8) 0.0202(4) Uani 1 1 d . . .
H7 H 0.4444 0.5013 0.0349 0.024 Uiso 1 1 calc R A .
C8 C 0.31549(19) 0.46160(17) 0.08154(9) 0.0213(4) Uani 1 1 d . A .
C9 C 0.2755(2) 0.3794(2) 0.05599(10) 0.0285(5) Uani 1 1 d . . .
H9 H 0.2953 0.3654 0.0212 0.034 Uiso 1 1 calc R A .
C10 C 0.2055(2) 0.3177(2) 0.08244(12) 0.0326(6) Uani 1 1 d . A .
H10 H 0.1769 0.2610 0.0658 0.039 Uiso 1 1 calc R . .
C11 C 0.1777(2) 0.3396(2) 0.13330(11) 0.0308(5) Uani 1 1 d . . .
H11 H 0.1293 0.2988 0.1517 0.037 Uiso 1 1 calc R A .
C12 C 0.2219(2) 0.42185(19) 0.15660(10) 0.0253(5) Uani 1 1 d . A .
H12 H 0.2043 0.4364 0.1916 0.030 Uiso 1 1 calc R . .
C13 C 0.3166(2) 0.59879(19) 0.01894(9) 0.0242(4) Uani 1 1 d . A .
H13A H 0.2802 0.5547 -0.0064 0.029 Uiso 1 1 calc R . .
H13B H 0.2600 0.6305 0.0398 0.029 Uiso 1 1 calc R . .
C14 C 0.3754(2) 0.67712(18) -0.01064(9) 0.0223(4) Uani 1 1 d . . .
C15 C 0.4164(2) 0.65786(19) -0.05965(9) 0.0270(5) Uani 1 1 d . A .
H15 H 0.4102 0.5939 -0.0741 0.032 Uiso 1 1 calc R . .
C16 C 0.4662(2) 0.7318(2) -0.08753(9) 0.0294(5) Uani 1 1 d . . .
H16 H 0.4951 0.7189 -0.1208 0.035 Uiso 1 1 calc R A .
C17 C 0.4732(2) 0.82488(19) -0.06599(9) 0.0271(5) Uani 1 1 d . A .
H17 H 0.5061 0.8770 -0.0844 0.033 Uiso 1 1 calc R . .
C18 C 0.4313(2) 0.84010(18) -0.01717(9) 0.0229(4) Uani 1 1 d . . .
H18 H 0.4356 0.9040 -0.0025 0.028 Uiso 1 1 calc R A .
O2 O 0.32968(19) 0.85776(17) 0.23387(8) 0.0388(5) Uani 1 1 d . . .
N5 N 0.47104(17) 0.85369(15) 0.11447(8) 0.0215(4) Uani 1 1 d . . .
N6 N 0.28769(17) 0.79628(17) 0.15216(8) 0.0257(4) Uani 1 1 d . . .
N7 N 0.17222(18) 0.79066(17) 0.06731(9) 0.0271(4) Uani 1 1 d . . .
N8 N 0.29713(17) 0.60090(15) 0.22984(7) 0.0217(4) Uani 1 1 d . A .
C19 C 0.5638(2) 0.8807(2) 0.09274(10) 0.0283(5) Uani 1 1 d . A .
H19 H 0.5765 0.8636 0.0575 0.034 Uiso 1 1 calc R . .
C20 C 0.6420(3) 0.9330(3) 0.12035(13) 0.0403(7) Uani 1 1 d . . .
H20 H 0.7067 0.9522 0.1039 0.048 Uiso 1 1 calc R A .
C21 C 0.6253(3) 0.9568(3) 0.17169(14) 0.0491(9) Uani 1 1 d . A .
H21 H 0.6779 0.9927 0.1910 0.059 Uiso 1 1 calc R . .
C22 C 0.5292(3) 0.9271(2) 0.19485(12) 0.0378(7) Uani 1 1 d . . .
H22 H 0.5154 0.9422 0.2302 0.045 Uiso 1 1 calc R A .
C23 C 0.4555(2) 0.87556(18) 0.16519(9) 0.0242(4) Uani 1 1 d . A .
C24 C 0.3498(2) 0.84157(19) 0.18766(9) 0.0257(5) Uani 1 1 d . A .
C25 C 0.1731(2) 0.7821(2) 0.16161(11) 0.0298(5) Uani 1 1 d . A .
H25 H 0.1472 0.8316 0.1873 0.036 Uiso 1 1 calc R . .
C26 C 0.1120(2) 0.7937(2) 0.10995(12) 0.0348(6) Uani 1 1 d . A .
C27 C -0.0005(3) 0.7982(3) 0.10644(15) 0.0520(10) Uani 1 1 d . . .
H27 H -0.0426 0.7981 0.1370 0.062 Uiso 1 1 calc R A .
C28 C -0.0500(3) 0.8029(3) 0.05716(15) 0.0498(9) Uani 1 1 d . A .
H28 H -0.1263 0.8055 0.0537 0.060 Uiso 1 1 calc R . .
C29 C 0.0134(3) 0.8036(3) 0.01406(14) 0.0449(8) Uani 1 1 d . . .
H29 H -0.0182 0.8080 -0.0197 0.054 Uiso 1 1 calc R A .
C30 C 0.1238(2) 0.7977(2) 0.02032(11) 0.0321(6) Uani 1 1 d . A .
H30 H 0.1673 0.7987 -0.0097 0.039 Uiso 1 1 calc R . .
C31 C 0.1472(2) 0.6775(2) 0.18062(11) 0.0314(5) Uani 1 1 d . . .
H31A H 0.0682 0.6719 0.1845 0.038 Uiso 1 1 calc R A .
H31B H 0.1686 0.6304 0.1533 0.038 Uiso 1 1 calc R . .
C32 C 0.2010(2) 0.6472(2) 0.23148(10) 0.0290(5) Uani 1 1 d . A .
C33 C 0.1485(2) 0.6614(2) 0.27829(11) 0.0355(6) Uani 1 1 d . . .
H33 H 0.0826 0.6967 0.2790 0.043 Uiso 1 1 calc R A .
C34 C 0.1927(2) 0.6240(2) 0.32376(10) 0.0302(5) Uani 1 1 d . A .
H34 H 0.1587 0.6348 0.3561 0.036 Uiso 1 1 calc R . .
C35 C 0.2873(2) 0.5704(2) 0.32140(9) 0.0294(5) Uani 1 1 d . . .
H35 H 0.3172 0.5408 0.3518 0.035 Uiso 1 1 calc R A .
C36 C 0.3373(2) 0.56080(19) 0.27406(9) 0.0250(5) Uani 1 1 d . A .
H36 H 0.4026 0.5246 0.2726 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.57792(5) 0.39065(5) 0.22493(2) 0.02593(12) Uani 1 1 d . . .
O3 O 0.48945(19) 0.42460(16) 0.19264(8) 0.0378(5) Uani 1 1 d . A 1
O4 O 0.6233(9) 0.3044(8) 0.2052(4) 0.062(3) Uani 0.607(11) 1 d P A 1
O5 O 0.5299(4) 0.3634(5) 0.27533(17) 0.0478(14) Uani 0.607(11) 1 d P A 1
O6 O 0.6547(4) 0.4651(4) 0.2354(3) 0.058(2) Uani 0.607(11) 1 d P A 1
O4B O 0.5923(15) 0.2890(12) 0.2185(7) 0.076(6) Uani 0.393(11) 1 d P A 2
O5B O 0.5780(9) 0.4247(11) 0.2735(3) 0.080(5) Uani 0.393(11) 1 d P A 2
O6B O 0.6723(7) 0.4285(9) 0.1971(5) 0.089(4) Uani 0.393(11) 1 d P A 2
Cl2 Cl 0.24581(5) 1.04296(4) 0.02723(2) 0.02313(11) Uani 1 1 d . A .
O7 O 0.32435(15) 0.99461(14) 0.06095(7) 0.0277(4) Uani 1 1 d . . .
O8 O 0.22875(18) 0.98453(16) -0.01893(7) 0.0352(4) Uani 1 1 d . . .
O9 O 0.14667(16) 1.05514(19) 0.05437(8) 0.0390(5) Uani 1 1 d . . .
O10 O 0.28632(18) 1.13776(15) 0.01212(9) 0.0358(4) Uani 1 1 d . . .
N9 N 0.9282(4) 0.2225(4) 0.1241(2) 0.0925(15) Uiso 1 1 d . . .
C37 C 0.8844(5) 0.4852(5) 0.1576(2) 0.0798(15) Uiso 1 1 d . . .
C38 C 0.8196(8) 0.4431(7) 0.1204(4) 0.133(3) Uiso 1 1 d . . .
H38A H 0.7652 0.4838 0.0975 0.050 Uiso 1 1 d . . .
H38B H 0.7739 0.3945 0.1378 0.060 Uiso 1 1 d . . .
H38C H 0.8624 0.4066 0.0969 0.060 Uiso 1 1 d . . .
N10 N 0.9390(6) 0.5304(5) 0.1866(3) 0.122(2) Uiso 1 1 d . . .
C39 C 0.9284(4) 0.1419(3) 0.12419(17) 0.0566(9) Uiso 1 1 d . . .
C40 C 0.9303(4) 0.0380(3) 0.12280(17) 0.0575(10) Uiso 1 1 d . . .
H40A H 0.8882 0.0096 0.0935 0.050 Uiso 1 1 d . . .
H40B H 0.9064 0.0141 0.1540 0.050 Uiso 1 1 d . . .
H40C H 1.0035 0.0070 0.1236 0.050 Uiso 1 1 d . . .
N11 N 1.0483(9) 0.5603(8) 0.0661(4) 0.087(3) Uiso 0.50 1 d P . .
C41 C 1.0205(10) 0.5257(9) 0.0279(4) 0.164(4) 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'
O O 0.0106 0.0060 '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'
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
N2 Cu1 N8 169.23(9) . . ?
N2 Cu1 N3 82.62(8) . . ?
N8 Cu1 N3 98.00(8) . . ?
N2 Cu1 N1 82.89(8) . . ?
N8 Cu1 N1 100.23(8) . . ?
N3 Cu1 N1 154.05(8) . . ?
N2 Cu1 O3 94.31(8) . . ?
N8 Cu1 O3 96.35(8) . . ?
N3 Cu1 O3 78.52(7) . . ?
N1 Cu1 O3 81.24(8) . . ?
N6 Cu2 N4 167.46(9) . . ?
N6 Cu2 N7 82.53(9) . . ?
N4 Cu2 N7 98.59(9) . . ?
N6 Cu2 N5 82.65(9) . . ?
N4 Cu2 N5 100.07(8) . . ?
N7 Cu2 N5 155.61(9) . . ?
N6 Cu2 O7 100.75(8) . . ?
N4 Cu2 O7 91.77(7) . . ?
N7 Cu2 O7 88.64(8) . . ?
N5 Cu2 O7 75.26(7) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Cu1 130.62(18) . . ?
C5 N1 Cu1 110.33(15) . . ?
C6 N2 C7 119.40(19) . . ?
C6 N2 Cu1 116.20(15) . . ?
C7 N2 Cu1 117.11(14) . . ?
C6 N2 Cu2 105.53(14) . . ?
C7 N2 Cu2 102.39(13) . . ?
Cu1 N2 Cu2 88.67(7) . . ?
C12 N3 C8 119.4(2) . . ?
C12 N3 Cu1 125.20(16) . . ?
C8 N3 Cu1 114.31(15) . . ?
C18 N4 C14 118.9(2) . . ?
C18 N4 Cu2 119.11(16) . . ?
C14 N4 Cu2 122.00(16) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 Cu1 29.95(12) . . ?
C2 C1 Cu1 151.5(2) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 119.2(3) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 115.9(2) . . ?
C4 C5 C6 122.1(2) . . ?
N1 C5 Cu1 42.66(11) . . ?
C4 C5 Cu1 163.62(19) . . ?
C6 C5 Cu1 73.41(12) . . ?
O1 C6 N2 128.3(2) . . ?
O1 C6 C5 119.8(2) . . ?
N2 C6 C5 111.89(19) . . ?
O1 C6 Cu1 161.52(17) . . ?
N2 C6 Cu1 38.20(10) . . ?
C5 C6 Cu1 75.10(12) . . ?
N2 C7 C8 107.62(18) . . ?
N2 C7 C13 112.56(19) . . ?
C8 C7 C13 107.14(19) . . ?
N2 C7 Cu1 36.17(9) . . ?
C8 C7 Cu1 72.74(12) . . ?
C13 C7 Cu1 115.04(15) . . ?
N3 C8 C9 121.7(2) . . ?
N3 C8 C7 115.4(2) . . ?
C9 C8 C7 122.8(2) . . ?
N3 C8 Cu1 39.96(11) . . ?
C9 C8 Cu1 159.64(18) . . ?
C7 C8 Cu1 76.44(12) . . ?
C8 C9 C10 118.5(2) . . ?
C11 C10 C9 119.7(2) . . ?
C12 C11 C10 118.7(2) . . ?
N3 C12 C11 122.0(2) . . ?
N3 C12 Cu1 33.15(11) . . ?
C11 C12 Cu1 153.78(18) . . ?
C14 C13 C7 114.9(2) . . ?
C14 C13 Cu2 67.79(13) . . ?
C7 C13 Cu2 97.55(13) . . ?
N4 C14 C15 120.5(2) . . ?
N4 C14 C13 118.8(2) . . ?
C15 C14 C13 120.7(2) . . ?
N4 C14 Cu2 34.94(11) . . ?
C15 C14 Cu2 155.35(18) . . ?
C13 C14 Cu2 83.96(13) . . ?
C14 C15 C16 120.2(2) . . ?
C17 C16 C15 119.0(2) . . ?
C18 C17 C16 118.5(2) . . ?
N4 C18 C17 122.9(2) . . ?
N4 C18 Cu2 36.86(11) . . ?
C17 C18 Cu2 159.68(18) . . ?
C19 N5 C23 118.5(2) . . ?
C19 N5 Cu2 130.69(17) . . ?
C23 N5 Cu2 110.24(16) . . ?
C24 N6 C25 120.1(2) . . ?
C24 N6 Cu2 117.90(17) . . ?
C25 N6 Cu2 117.56(18) . . ?
C24 N6 Cu1 98.65(16) . . ?
C25 N6 Cu1 102.60(15) . . ?
Cu2 N6 Cu1 89.66(8) . . ?
C26 N7 C30 119.1(2) . . ?
C26 N7 Cu2 114.13(19) . . ?
C30 N7 Cu2 125.95(19) . . ?
C36 N8 C32 118.6(2) . . ?
C36 N8 Cu1 119.34(17) . . ?
C32 N8 Cu1 122.10(16) . . ?
N5 C19 C20 121.7(3) . . ?
N5 C19 Cu2 30.12(12) . . ?
C20 C19 Cu2 150.9(2) . . ?
C21 C20 C19 119.7(3) . . ?
C20 C21 C22 118.7(3) . . ?
C23 C22 C21 118.4(3) . . ?
N5 C23 C22 122.8(2) . . ?
N5 C23 C24 115.9(2) . . ?
C22 C23 C24 121.2(2) . . ?
N5 C23 Cu2 42.93(12) . . ?
C22 C23 Cu2 164.0(2) . . ?
C24 C23 Cu2 73.41(13) . . ?
O2 C24 N6 127.9(3) . . ?
O2 C24 C23 120.0(2) . . ?
N6 C24 C23 112.0(2) . . ?
O2 C24 Cu2 163.9(2) . . ?
N6 C24 Cu2 37.05(11) . . ?
C23 C24 Cu2 75.26(13) . . ?
N6 C25 C26 108.3(2) . . ?
N6 C25 C31 112.6(2) . . ?
C26 C25 C31 105.6(2) . . ?
N6 C25 Cu2 35.78(11) . . ?
C26 C25 Cu2 73.22(15) . . ?
C31 C25 Cu2 116.32(17) . . ?
N7 C26 C27 121.2(3) . . ?
N7 C26 C25 115.7(2) . . ?
C27 C26 C25 122.8(3) . . ?
N7 C26 Cu2 40.50(13) . . ?
C27 C26 Cu2 161.2(2) . . ?
C25 C26 Cu2 75.89(15) . . ?
C26 C27 C28 118.9(3) . . ?
C29 C28 C27 118.8(3) . . ?
C28 C29 C30 119.2(3) . . ?
N7 C30 C29 122.6(3) . . ?
N7 C30 Cu2 32.92(13) . . ?
C29 C30 Cu2 154.9(2) . . ?
C32 C31 C25 115.7(2) . . ?
C32 C31 Cu1 67.60(14) . . ?
C25 C31 Cu1 97.01(16) . . ?
N8 C32 C33 121.2(2) . . ?
N8 C32 C31 118.5(2) . . ?
C33 C32 C31 120.2(3) . . ?
N8 C32 Cu1 34.96(11) . . ?
C33 C32 Cu1 155.9(2) . . ?
C31 C32 Cu1 83.89(15) . . ?
C34 C33 C32 119.7(3) . . ?
C35 C34 C33 118.9(2) . . ?
C34 C35 C36 118.8(2) . . ?
N8 C36 C35 122.6(2) . . ?
N8 C36 Cu1 36.70(11) . . ?
C35 C36 Cu1 159.17(19) . . ?
O5B Cl1 O4 129.6(6) . . ?
O5B Cl1 O4B 117.1(9) . . ?
O4 Cl1 O4B 22.9(9) . . ?
O5B Cl1 O6 65.2(7) . . ?
O4 Cl1 O6 113.4(5) . . ?
O4B Cl1 O6 130.0(7) . . ?
O5B Cl1 O3 114.6(3) . . ?
O4 Cl1 O3 111.6(5) . . ?
O4B Cl1 O3 110.2(7) . . ?
O6 Cl1 O3 112.6(2) . . ?
O5B Cl1 O6B 110.1(8) . . ?
O4 Cl1 O6B 78.0(7) . . ?
O4B Cl1 O6B 100.6(9) . . ?
O6 Cl1 O6B 45.9(5) . . ?
O3 Cl1 O6B 102.2(5) . . ?
O5B Cl1 O5 42.5(6) . . ?
O4 Cl1 O5 106.0(5) . . ?
O4B Cl1 O5 84.9(8) . . ?
O6 Cl1 O5 107.0(3) . . ?
O3 Cl1 O5 105.7(2) . . ?
O6B Cl1 O5 147.7(6) . . ?
Cl1 O3 Cu1 142.81(13) . . ?
O9 Cl2 O8 110.39(14) . . ?
O9 Cl2 O10 109.44(14) . . ?
O8 Cl2 O10 108.71(13) . . ?
O9 Cl2 O7 109.58(12) . . ?
O8 Cl2 O7 109.20(12) . . ?
O10 Cl2 O7 109.51(13) . . ?
Cl2 O7 Cu2 125.84(11) . . ?
N10 C37 C38 172.9(8) . . ?
N9 C39 C40 178.3(6) . . ?
N11 C41 C41 179.7(19) . 3_765 ?
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 N2 1.9154(18) . ?
Cu1 N8 1.9868(19) . ?
Cu1 N3 2.000(2) . ?
Cu1 N1 2.025(2) . ?
Cu1 O3 2.707(2) . ?
Cu2 N6 1.902(2) . ?
Cu2 N4 1.9895(19) . ?
Cu2 N7 2.026(2) . ?
Cu2 N5 2.044(2) . ?
Cu2 O7 2.737(2) . ?
O1 C6 1.238(3) . ?
N1 C1 1.350(3) . ?
N1 C5 1.357(3) . ?
N2 C6 1.338(3) . ?
N2 C7 1.459(3) . ?
N3 C12 1.349(3) . ?
N3 C8 1.352(3) . ?
N4 C18 1.350(3) . ?
N4 C14 1.361(3) . ?
C1 C2 1.386(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.378(3) . ?
C5 C6 1.514(3) . ?
C7 C8 1.523(3) . ?
C7 C13 1.545(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.394(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.381(4) . ?
C13 C14 1.506(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.388(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.382(3) . ?
O2 C24 1.238(3) . ?
N5 C19 1.339(3) . ?
N5 C23 1.354(3) . ?
N6 C24 1.337(3) . ?
N6 C25 1.460(3) . ?
N7 C26 1.337(4) . ?
N7 C30 1.344(3) . ?
N8 C36 1.350(3) . ?
N8 C32 1.352(3) . ?
C19 C20 1.391(4) . ?
C20 C21 1.378(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.376(4) . ?
C23 C24 1.514(4) . ?
C25 C26 1.527(4) . ?
C25 C31 1.543(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.401(5) . ?
C28 C29 1.369(5) . ?
C29 C30 1.380(4) . ?
C31 C32 1.516(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.384(4) . ?
C35 C36 1.382(3) . ?
Cl1 O5B 1.332(6) . ?
Cl1 O4 1.402(9) . ?
Cl1 O4B 1.407(16) . ?
Cl1 O6 1.416(4) . ?
Cl1 O3 1.443(2) . ?
Cl1 O6B 1.475(7) . ?
Cl1 O5 1.482(4) . ?
Cl2 O9 1.434(2) . ?
Cl2 O8 1.442(2) . ?
Cl2 O10 1.442(2) . ?
Cl2 O7 1.4528(19) . ?
N9 C39 1.099(6) . ?
C37 N10 1.174(8) . ?
C37 C38 1.366(10) . ?
C39 C40 1.418(6) . ?
N11 C41 1.138(13) . ?
C41 C41 1.67(2) 3_765 ?
