#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512660.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_1512660
loop_
_publ_author_name
'Feng Xu'
'Tao Tao'
'Qian-Qian Liu'
'Jiao Geng'
'Wei Huang'
_publ_section_title
;
 A special case of copper(II) complex having monodentate and uncoordinated
 4-aminopyridine molecules stabilized by highly cooperative supramolecular
 interactions
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              465
_journal_page_last               468
_journal_paper_doi               10.1016/j.ica.2012.03.052
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 Cu N6, 2(C29 H22 Cu N6), 6(Cl O4)'
_chemical_formula_sum            'C94 H68 Cl6 Cu3 N18 O24'
_chemical_formula_weight         2236.98
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.466(6)
_cell_length_b                   16.210(2)
_cell_length_c                   12.5430(17)
_cell_measurement_reflns_used    2968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.866
_cell_measurement_theta_min      2.233
_cell_volume                     9448(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.1359
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0688
_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)+(0.0962P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                3289
_reflns_number_total             8317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-461-468-3.cif
_cod_data_source_block           3
_cod_database_code               1512660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.180436(17) 0.21209(4) 0.15794(6) 0.0540(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.21275(7) 0.2500 0.0572(3) Uani 1 2 d S
C1 C 0.12526(16) 0.1492(4) 0.2928(7) 0.068(2) Uani 1 1 d .
H1 H 0.1245 0.1036 0.2479 0.082 Uiso 1 1 calc R
C2 C 0.10666(16) 0.1510(6) 0.3777(7) 0.079(2) Uani 1 1 d .
H2 H 0.0944 0.1069 0.3914 0.095 Uiso 1 1 calc R
C3 C 0.10672(16) 0.2198(6) 0.4421(7) 0.079(2) Uani 1 1 d .
H3 H 0.0939 0.2237 0.4989 0.094 Uiso 1 1 calc R
C4 C 0.12600(17) 0.2833(5) 0.4215(5) 0.067(2) Uani 1 1 d .
C5 C 0.12747(19) 0.3589(6) 0.4820(6) 0.086(3) Uani 1 1 d .
H5 H 0.1147 0.3673 0.5380 0.103 Uiso 1 1 calc R
C6 C 0.1469(2) 0.4169(5) 0.4591(6) 0.079(2) Uani 1 1 d .
H6 H 0.1471 0.4650 0.4996 0.095 Uiso 1 1 calc R
C7 C 0.16706(18) 0.4081(5) 0.3754(6) 0.066(2) Uani 1 1 d .
C8 C 0.18796(19) 0.4661(4) 0.3489(7) 0.079(2) Uani 1 1 d .
H8 H 0.1894 0.5148 0.3877 0.095 Uiso 1 1 calc R
C9 C 0.20633(19) 0.4519(4) 0.2665(8) 0.082(2) Uani 1 1 d .
H9 H 0.2201 0.4910 0.2477 0.098 Uiso 1 1 calc R
C10 C 0.20420(16) 0.3778(5) 0.2107(6) 0.071(2) Uani 1 1 d .
H10 H 0.2169 0.3687 0.1546 0.086 Uiso 1 1 calc R
C11 C 0.16632(15) 0.3343(4) 0.3132(5) 0.0526(17) Uani 1 1 d .
C12 C 0.14476(14) 0.2732(4) 0.3353(5) 0.0531(17) Uani 1 1 d .
C13 C 0.22008(14) 0.1701(4) 0.3439(6) 0.0608(18) Uani 1 1 d .
H13 H 0.2212 0.2261 0.3594 0.073 Uiso 1 1 calc R
C14 C 0.23448(15) 0.1135(5) 0.4103(6) 0.065(2) Uani 1 1 d .
H14 H 0.2446 0.1324 0.4693 0.078 Uiso 1 1 calc R
C15 C 0.23365(15) 0.0322(5) 0.3888(6) 0.067(2) Uani 1 1 d .
H15 H 0.2435 -0.0048 0.4321 0.080 Uiso 1 1 calc R
C16 C 0.21805(14) 0.0036(4) 0.3023(6) 0.0553(17) Uani 1 1 d .
C17 C 0.21536(16) -0.0808(4) 0.2716(7) 0.072(2) Uani 1 1 d .
H17 H 0.2245 -0.1214 0.3117 0.087 Uiso 1 1 calc R
C18 C 0.19976(17) -0.1027(4) 0.1847(7) 0.077(2) Uani 1 1 d .
H18 H 0.1987 -0.1583 0.1664 0.092 Uiso 1 1 calc R
C19 C 0.18491(14) -0.0442(4) 0.1204(6) 0.0566(18) Uani 1 1 d .
C20 C 0.16907(17) -0.0624(5) 0.0304(7) 0.077(2) Uani 1 1 d .
H20 H 0.1670 -0.1169 0.0086 0.092 Uiso 1 1 calc R
C21 C 0.15639(16) -0.0006(5) -0.0269(6) 0.072(2) Uani 1 1 d .
H21 H 0.1457 -0.0125 -0.0877 0.086 Uiso 1 1 calc R
C22 C 0.15971(15) 0.0798(4) 0.0072(6) 0.0614(19) Uani 1 1 d .
H22 H 0.1504 0.1213 -0.0306 0.074 Uiso 1 1 calc R
C23 C 0.18780(13) 0.0396(4) 0.1495(5) 0.0486(16) Uani 1 1 d .
C24 C 0.20378(13) 0.0626(4) 0.2393(5) 0.0478(16) Uani 1 1 d .
C25 C 0.14861(15) 0.3160(4) 0.0084(6) 0.0588(19) Uani 1 1 d .
H25 H 0.1360 0.3239 0.0651 0.071 Uiso 1 1 calc R
C26 C 0.14208(16) 0.3513(4) -0.0887(7) 0.067(2) Uani 1 1 d .
H26 H 0.1253 0.3819 -0.0961 0.080 Uiso 1 1 calc R
C27 C 0.16041(18) 0.3417(4) -0.1764(6) 0.064(2) Uani 1 1 d .
C28 C 0.18492(17) 0.2966(4) -0.1573(6) 0.068(2) Uani 1 1 d .
H28 H 0.1984 0.2896 -0.2115 0.082 Uiso 1 1 calc R
C29 C 0.18982(16) 0.2618(4) -0.0594(6) 0.0640(19) Uani 1 1 d .
H29 H 0.2063 0.2299 -0.0508 0.077 Uiso 1 1 calc R
C30 C 0.06100(19) 0.1717(5) 0.1444(7) 0.077(2) Uani 1 1 d .
H30 H 0.0637 0.1354 0.2010 0.092 Uiso 1 1 calc R
C31 C 0.0816(2) 0.1746(6) 0.0668(9) 0.106(3) Uani 1 1 d .
H31 H 0.0978 0.1413 0.0708 0.127 Uiso 1 1 calc R
C32 C 0.0777(2) 0.2278(7) -0.0173(9) 0.099(3) Uani 1 1 d .
H32 H 0.0916 0.2305 -0.0706 0.119 Uiso 1 1 calc R
C33 C 0.0534(2) 0.2777(5) -0.0241(7) 0.077(2) Uani 1 1 d .
C34 C 0.0474(3) 0.3376(7) -0.1057(7) 0.103(3) Uani 1 1 d .
H34 H 0.0607 0.3463 -0.1599 0.123 Uiso 1 1 calc R
C35 C 0.0232(3) 0.3803(6) -0.1044(8) 0.115(4) Uani 1 1 d .
H35 H 0.0198 0.4177 -0.1592 0.138 Uiso 1 1 calc R
C36 C 0.0019(2) 0.3716(5) -0.0225(7) 0.090(3) Uani 1 1 d .
C37 C -0.0239(3) 0.4127(6) -0.0218(9) 0.114(3) Uani 1 1 d .
H37 H -0.0282 0.4504 -0.0754 0.137 Uiso 1 1 calc R
C38 C -0.0433(2) 0.3980(6) 0.0587(10) 0.110(3) Uani 1 1 d .
H38 H -0.0609 0.4250 0.0589 0.132 Uiso 1 1 calc R
C39 C -0.0365(2) 0.3431(5) 0.1394(7) 0.088(3) Uani 1 1 d .
H39 H -0.0495 0.3351 0.1948 0.105 Uiso 1 1 calc R
C40 C 0.00725(19) 0.3159(4) 0.0606(6) 0.071(2) Uani 1 1 d .
C41 C 0.03354(17) 0.2705(4) 0.0594(6) 0.063(2) Uani 1 1 d .
C42 C 0.03078(16) 0.1146(5) 0.4277(7) 0.074(2) Uani 1 1 d .
H42 H 0.0353 0.1655 0.4575 0.089 Uiso 1 1 calc R
C43 C 0.04038(16) 0.0438(8) 0.4798(7) 0.096(3) Uani 1 1 d .
H43 H 0.0516 0.0472 0.5411 0.115 Uiso 1 1 calc R
C44 C 0.03265(19) -0.0322(7) 0.4369(8) 0.095(3) Uani 1 1 d .
H44 H 0.0380 -0.0810 0.4707 0.114 Uiso 1 1 calc R
C45 C 0.01680(17) -0.0343(5) 0.3423(7) 0.078(2) Uani 1 1 d .
C46 C 0.0079(2) -0.1114(5) 0.2950(8) 0.105(4) Uani 1 1 d .
H46 H 0.0130 -0.1611 0.3268 0.126 Uiso 1 1 calc R
C47 C 0.00844(13) 0.0404(5) 0.2968(5) 0.0586(19) Uani 1 1 d .
Cl1 Cl 0.08953(7) 0.54046(16) 0.6763(2) 0.0989(8) Uani 1 1 d .
Cl2 Cl 0.09888(6) 0.08622(18) 0.7304(2) 0.0951(7) Uani 1 1 d .
Cl3 Cl 0.23240(4) 0.32737(11) 0.56922(15) 0.0666(5) Uani 1 1 d .
N1 N 0.14414(11) 0.2070(3) 0.2700(4) 0.0522(14) Uani 1 1 d .
N2 N 0.18497(12) 0.3194(3) 0.2334(4) 0.0538(14) Uani 1 1 d .
N3 N 0.20513(11) 0.1459(3) 0.2609(4) 0.0482(13) Uani 1 1 d .
N4 N 0.17542(11) 0.1007(3) 0.0909(4) 0.0514(14) Uani 1 1 d .
N5 N 0.17235(13) 0.2708(3) 0.0243(4) 0.0554(14) Uani 1 1 d .
N6 N 0.15390(15) 0.3753(4) -0.2701(5) 0.095(2) Uani 1 1 d .
H6A H 0.1654 0.3695 -0.3233 0.114 Uiso 1 1 calc R
H6B H 0.1382 0.4029 -0.2773 0.114 Uiso 1 1 calc R
N7 N 0.03787(13) 0.2167(4) 0.1438(5) 0.0654(16) Uani 1 1 d .
N8 N -0.01220(15) 0.3020(3) 0.1394(5) 0.0726(18) Uani 1 1 d .
N9 N 0.01564(11) 0.1137(4) 0.3384(5) 0.0622(15) Uani 1 1 d .
O1 O 0.0604(3) 0.5339(6) 0.6868(8) 0.224(5) Uani 1 1 d .
O2 O 0.0933(2) 0.5371(5) 0.5658(7) 0.183(4) Uani 1 1 d .
O3 O 0.09465(16) 0.6225(6) 0.7143(7) 0.186(4) Uani 1 1 d .
O4 O 0.1023(4) 0.4850(10) 0.7122(12) 0.457(15) Uani 1 1 d .
O5 O 0.0791(3) 0.1444(6) 0.7139(10) 0.248(5) Uani 1 1 d .
O6 O 0.0966(3) 0.0570(9) 0.8269(9) 0.290(8) Uani 1 1 d .
O7 O 0.1233(3) 0.1106(13) 0.7343(16) 0.401(12) Uani 1 1 d .
O8 O 0.0972(3) 0.0294(7) 0.6607(12) 0.355(11) Uani 1 1 d .
O9 O 0.20373(11) 0.3016(4) 0.5618(5) 0.1053(19) Uani 1 1 d .
O10 O 0.23457(17) 0.4029(4) 0.6227(6) 0.157(3) Uani 1 1 d .
O11 O 0.24891(14) 0.2652(4) 0.6208(5) 0.123(2) Uani 1 1 d .
O12 O 0.24291(13) 0.3375(3) 0.4648(5) 0.112(2) 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'
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
N5 Cu1 N2 90.2(2) . .
N5 Cu1 N4 93.2(2) . .
N2 Cu1 N4 176.4(2) . .
N5 Cu1 N3 154.9(2) . .
N2 Cu1 N3 95.7(2) . .
N4 Cu1 N3 81.8(2) . .
N5 Cu1 N1 114.7(2) . .
N2 Cu1 N1 79.0(2) . .
N4 Cu1 N1 98.3(2) . .
N3 Cu1 N1 90.41(18) . .
N9 Cu2 N9 79.1(3) 3 .
N9 Cu2 N8 170.1(2) 3 3
N9 Cu2 N8 94.9(2) . 3
N9 Cu2 N8 94.9(2) 3 .
N9 Cu2 N8 170.1(2) . .
N8 Cu2 N8 92.0(3) 3 .
N9 Cu2 N7 88.8(2) 3 .
N9 Cu2 N7 93.7(2) . .
N8 Cu2 N7 99.5(2) 3 .
N8 Cu2 N7 78.2(3) . .
N9 Cu2 N7 93.7(2) 3 3
N9 Cu2 N7 88.8(2) . 3
N8 Cu2 N7 78.2(3) 3 3
N8 Cu2 N7 99.5(2) . 3
N7 Cu2 N7 176.7(3) . 3
N1 C1 C2 125.0(8) . .
N1 C1 H1 117.5 . .
C2 C1 H1 117.5 . .
C1 C2 C3 118.1(8) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C2 C3 C4 119.5(8) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C12 117.3(7) . .
C3 C4 C5 124.2(8) . .
C12 C4 C5 118.5(8) . .
C6 C5 C4 121.2(8) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 122.4(8) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C8 C7 C6 124.9(8) . .
C8 C7 C11 116.9(7) . .
C6 C7 C11 118.3(8) . .
C9 C8 C7 120.4(7) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 118.8(7) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 123.5(8) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N2 C11 C7 122.8(7) . .
N2 C11 C12 117.9(6) . .
C7 C11 C12 119.3(7) . .
N1 C12 C4 123.3(7) . .
N1 C12 C11 116.5(6) . .
C4 C12 C11 120.2(7) . .
N3 C13 C14 121.7(6) . .
N3 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 120.4(7) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.0(6) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C24 117.4(6) . .
C15 C16 C17 125.3(7) . .
C24 C16 C17 117.3(7) . .
C18 C17 C16 121.0(7) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 122.7(7) . .
C17 C18 H18 118.7 . .
C19 C18 H18 118.7 . .
C20 C19 C23 117.9(7) . .
C20 C19 C18 125.4(7) . .
C23 C19 C18 116.6(7) . .
C21 C20 C19 120.3(7) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 118.7(7) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N4 C22 C21 123.4(7) . .
N4 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N4 C23 C24 117.7(5) . .
N4 C23 C19 121.3(6) . .
C24 C23 C19 121.0(6) . .
N3 C24 C23 116.3(6) . .
N3 C24 C16 122.3(6) . .
C23 C24 C16 121.4(6) . .
N5 C25 C26 122.7(7) . .
N5 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C27 120.9(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
N6 C27 C28 124.1(8) . .
N6 C27 C26 120.6(8) . .
C28 C27 C26 115.3(7) . .
C29 C28 C27 120.9(7) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
N5 C29 C28 123.9(7) . .
N5 C29 H29 118.0 . .
C28 C29 H29 118.0 . .
N7 C30 C31 123.7(8) . .
N7 C30 H30 118.1 . .
C31 C30 H30 118.1 . .
C30 C31 C32 118.6(10) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.7 . .
C31 C32 C33 121.1(9) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C32 C33 C41 116.2(8) . .
C32 C33 C34 126.4(10) . .
C41 C33 C34 117.4(9) . .
C35 C34 C33 120.7(10) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 123.0(10) . .
C34 C35 H35 118.5 . .
C36 C35 H35 118.5 . .
C37 C36 C40 117.5(9) . .
C37 C36 C35 124.1(10) . .
C40 C36 C35 118.3(9) . .
C36 C37 C38 119.6(9) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C37 C38 C39 120.1(9) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
N8 C39 C38 121.4(9) . .
N8 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
N8 C40 C36 122.1(8) . .
N8 C40 C41 119.5(7) . .
C36 C40 C41 118.4(8) . .
N7 C41 C33 121.8(8) . .
N7 C41 C40 116.2(7) . .
C33 C41 C40 121.9(8) . .
N9 C42 C43 123.9(8) . .
N9 C42 H42 118.0 . .
C43 C42 H42 118.0 . .
C44 C43 C42 117.7(9) . .
C44 C43 H43 121.2 . .
C42 C43 H43 121.2 . .
C43 C44 C45 119.1(9) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
C47 C45 C44 118.3(8) . .
C47 C45 C46 120.3(9) . .
C44 C45 C46 121.4(9) . .
C46 C46 C45 120.0(5) 3 .
C46 C46 H46 120.0 3 .
C45 C46 H46 120.0 . .
N9 C47 C45 122.8(7) . .
N9 C47 C47 117.5(4) . 3
C45 C47 C47 119.7(5) . 3
O4 Cl1 O1 114.1(12) . .
O4 Cl1 O2 106.8(9) . .
O1 Cl1 O2 102.5(6) . .
O4 Cl1 O3 120.1(10) . .
O1 Cl1 O3 101.8(5) . .
O2 Cl1 O3 110.2(5) . .
O7 Cl2 O8 108.9(11) . .
O7 Cl2 O6 99.0(11) . .
O8 Cl2 O6 111.7(10) . .
O7 Cl2 O5 115.1(11) . .
O8 Cl2 O5 111.4(8) . .
O6 Cl2 O5 110.2(8) . .
O10 Cl3 O9 111.2(4) . .
O10 Cl3 O12 108.6(4) . .
O9 Cl3 O12 107.6(4) . .
O10 Cl3 O11 111.3(4) . .
O9 Cl3 O11 109.4(4) . .
O12 Cl3 O11 108.6(4) . .
C1 N1 C12 116.6(6) . .
C1 N1 Cu1 132.7(5) . .
C12 N1 Cu1 110.0(4) . .
C10 N2 C11 117.6(6) . .
C10 N2 Cu1 126.1(5) . .
C11 N2 Cu1 116.3(4) . .
C13 N3 C24 118.2(5) . .
C13 N3 Cu1 130.2(4) . .
C24 N3 Cu1 111.5(4) . .
C22 N4 C23 118.3(6) . .
C22 N4 Cu1 128.9(5) . .
C23 N4 Cu1 112.4(4) . .
C29 N5 C25 116.3(6) . .
C29 N5 Cu1 120.1(5) . .
C25 N5 Cu1 123.4(5) . .
C27 N6 H6A 120.0 . .
C27 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C30 N7 C41 118.6(7) . .
C30 N7 Cu2 129.8(6) . .
C41 N7 Cu2 111.3(5) . .
C39 N8 C40 119.3(7) . .
C39 N8 Cu2 125.9(6) . .
C40 N8 Cu2 114.8(5) . .
C42 N9 C47 118.2(6) . .
C42 N9 Cu2 128.9(6) . .
C47 N9 Cu2 112.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.964(5) .
Cu1 N2 1.992(5) .
Cu1 N4 2.005(5) .
Cu1 N3 2.033(5) .
Cu1 N1 2.197(5) .
Cu2 N9 2.082(6) 3
Cu2 N9 2.082(6) .
Cu2 N8 2.083(6) 3
Cu2 N8 2.083(6) .
Cu2 N7 2.208(6) .
Cu2 N7 2.208(6) 3
C1 N1 1.315(8) .
C1 C2 1.372(10) .
C1 H1 0.9300 .
C2 C3 1.377(10) .
C2 H2 0.9300 .
C3 C4 1.389(10) .
C3 H3 0.9300 .
C4 C12 1.398(9) .
C4 C5 1.443(10) .
C5 C6 1.333(10) .
C5 H5 0.9300 .
C6 C7 1.416(10) .
C6 H6 0.9300 .
C7 C8 1.392(10) .
C7 C11 1.428(9) .
C8 C9 1.360(10) .
C8 H8 0.9300 .
C9 C10 1.393(9) .
C9 H9 0.9300 .
C10 N2 1.333(8) .
C10 H10 0.9300 .
C11 N2 1.346(8) .
C11 C12 1.436(9) .
C12 N1 1.350(8) .
C13 N3 1.312(7) .
C13 C14 1.408(9) .
C13 H13 0.9300 .
C14 C15 1.346(9) .
C14 H14 0.9300 .
C15 C16 1.385(9) .
C15 H15 0.9300 .
C16 C24 1.407(8) .
C16 C17 1.427(9) .
C17 C18 1.356(10) .
C17 H17 0.9300 .
C18 C19 1.425(9) .
C18 H18 0.9300 .
C19 C20 1.380(9) .
C19 C23 1.412(8) .
C20 C21 1.366(9) .
C20 H20 0.9300 .
C21 C22 1.381(9) .
C21 H21 0.9300 .
C22 N4 1.323(8) .
C22 H22 0.9300 .
C23 N4 1.361(7) .
C23 C24 1.400(8) .
C24 N3 1.379(7) .
C25 N5 1.340(8) .
C25 C26 1.380(9) .
C25 H25 0.9300 .
C26 C27 1.400(10) .
C26 H26 0.9300 .
C27 N6 1.330(8) .
C27 C28 1.374(9) .
C28 C29 1.370(9) .
C28 H28 0.9300 .
C29 N5 1.335(8) .
C29 H29 0.9300 .
C30 N7 1.298(9) .
C30 C31 1.366(11) .
C30 H30 0.9300 .
C31 C32 1.374(12) .
C31 H31 0.9300 .
C32 C33 1.394(11) .
C32 H32 0.9300 .
C33 C41 1.401(10) .
C33 C34 1.437(12) .
C34 C35 1.320(12) .
C34 H34 0.9300 .
C35 C36 1.433(13) .
C35 H35 0.9300 .
C36 C37 1.371(12) .
C36 C40 1.401(10) .
C37 C38 1.374(12) .
C37 H37 0.9300 .
C38 C39 1.384(11) .
C38 H38 0.9300 .
C39 N8 1.312(9) .
C39 H39 0.9300 .
C40 N8 1.358(9) .
C40 C41 1.426(10) .
C41 N7 1.387(8) .
C42 N9 1.323(9) .
C42 C43 1.394(11) .
C42 H42 0.9300 .
C43 C44 1.392(11) .
C43 H43 0.9300 .
C44 C45 1.397(11) .
C44 H44 0.9300 .
C45 C47 1.394(9) .
C45 C46 1.444(10) .
C46 C46 1.346(17) 3
C46 H46 0.9300 .
C47 N9 1.340(8) .
C47 C47 1.412(13) 3
Cl1 O4 1.169(10) .
Cl1 O1 1.362(10) .
Cl1 O2 1.398(8) .
Cl1 O3 1.432(7) .
Cl2 O7 1.204(12) .
Cl2 O8 1.272(9) .
Cl2 O6 1.305(9) .
Cl2 O5 1.332(8) .
Cl3 O10 1.399(6) .
Cl3 O9 1.400(5) .
Cl3 O12 1.407(5) .
Cl3 O11 1.422(5) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
