#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015309.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_7015309
loop_
_publ_author_name
'Kang, Ling-Chen'
'Chen, Xin'
'Wang, Xi-Sen'
'Li, Yi-Zhi'
'Song, You'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Hydrogencyanamido bridged multinuclear copper(ii) complexes: from
 strong antiferromagnetic couplings to weak ferromagnetic couplings.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5200
_journal_page_last               5209
_journal_paper_doi               10.1039/c0dt01472a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C49 H33 Cu2 N10, 3(Cl O4)'
_chemical_formula_sum            'C49 H33 Cl3 Cu2 N10 O12'
_chemical_formula_weight         1187.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.399(3)
_cell_length_b                   17.754(3)
_cell_length_c                   12.3468(18)
_cell_measurement_temperature    291(2)
_cell_volume                     5129.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1203
_diffrn_reflns_av_sigmaI/netI    0.1906
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0734
_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)+(0.0212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                3862
_reflns_number_total             8865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01472a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7015309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.64166(5) 0.80850(7) 0.50535(9) 0.0666(4) Uani 1 1 d . . .
Cu2 Cu 0.64683(5) 0.53424(7) 0.70366(8) 0.0662(4) Uani 1 1 d . . .
C1 C 0.6868(4) 0.6745(7) 0.6006(11) 0.078(2) Uani 1 1 d U . .
C2 C 0.6487(6) 0.8142(8) 0.7407(13) 0.115(5) Uani 1 1 d . . .
H2 H 0.6881 0.8138 0.7310 0.138 Uiso 1 1 calc R . .
C3 C 0.6232(7) 0.8163(8) 0.8452(12) 0.123(5) Uani 1 1 d . . .
H3 H 0.6463 0.8151 0.9065 0.148 Uiso 1 1 calc R . .
C4 C 0.5676(8) 0.8199(8) 0.8557(13) 0.129(5) Uani 1 1 d . . .
H4 H 0.5525 0.8225 0.9252 0.155 Uiso 1 1 calc R . .
C5 C 0.5297(7) 0.8201(8) 0.7685(13) 0.111(5) Uani 1 1 d . . .
C6 C 0.5573(6) 0.8145(7) 0.6703(10) 0.093(4) Uani 1 1 d . . .
C7 C 0.5223(5) 0.8145(7) 0.5678(10) 0.086(4) Uani 1 1 d . . .
C8 C 0.4689(7) 0.8213(8) 0.7714(13) 0.123(5) Uani 1 1 d . . .
H8 H 0.4502 0.8212 0.8378 0.147 Uiso 1 1 calc R . .
C9 C 0.4385(6) 0.8226(8) 0.6806(14) 0.122(5) Uani 1 1 d . . .
H9 H 0.3990 0.8257 0.6861 0.147 Uiso 1 1 calc R . .
C10 C 0.4631(6) 0.8194(8) 0.5760(13) 0.106(4) Uani 1 1 d . . .
C11 C 0.4341(6) 0.8177(7) 0.4757(13) 0.116(5) Uani 1 1 d . . .
H11 H 0.3944 0.8204 0.4743 0.139 Uiso 1 1 calc R . .
C12 C 0.4630(6) 0.8123(7) 0.3832(12) 0.112(4) Uani 1 1 d . . .
H12 H 0.4433 0.8127 0.3178 0.135 Uiso 1 1 calc R . .
C13 C 0.5222(5) 0.8060(6) 0.3832(11) 0.096(4) Uani 1 1 d . . .
H13 H 0.5419 0.8014 0.3181 0.115 Uiso 1 1 calc R . .
C14 C 0.6396(5) 0.9768(8) 0.5630(9) 0.089(4) Uani 1 1 d . . .
H14 H 0.6294 0.9614 0.6323 0.107 Uiso 1 1 calc R . .
C15 C 0.6419(6) 1.0515(9) 0.5463(12) 0.105(5) Uani 1 1 d . . .
H15 H 0.6366 1.0850 0.6033 0.126 Uiso 1 1 calc R . .
C16 C 0.6515(6) 1.0758(8) 0.4502(14) 0.106(5) Uani 1 1 d . . .
H16 H 0.6480 1.1270 0.4359 0.127 Uiso 1 1 calc R . .
C17 C 0.6688(5) 1.0215(8) 0.3576(11) 0.088(4) Uani 1 1 d . . .
C18 C 0.6643(4) 0.9448(7) 0.3903(8) 0.063(3) Uani 1 1 d . . .
C19 C 0.6734(4) 0.8872(7) 0.3177(8) 0.063(3) Uani 1 1 d . . .
C20 C 0.6829(6) 1.0366(8) 0.2552(12) 0.098(5) Uani 1 1 d . . .
H20 H 0.6848 1.0865 0.2326 0.118 Uiso 1 1 calc R . .
C21 C 0.6938(5) 0.9839(9) 0.1869(10) 0.088(4) Uani 1 1 d . . .
H21 H 0.7053 0.9974 0.1174 0.106 Uiso 1 1 calc R . .
C22 C 0.6892(4) 0.9051(8) 0.2124(9) 0.074(3) Uani 1 1 d . . .
C23 C 0.6979(5) 0.8478(9) 0.1407(10) 0.097(4) Uani 1 1 d . . .
H23 H 0.7080 0.8585 0.0695 0.116 Uiso 1 1 calc R . .
C24 C 0.6920(5) 0.7764(9) 0.1728(10) 0.102(4) Uani 1 1 d . . .
H24 H 0.6989 0.7373 0.1245 0.122 Uiso 1 1 calc R . .
C25 C 0.6750(5) 0.7602(8) 0.2817(11) 0.092(4) Uani 1 1 d . . .
H25 H 0.6702 0.7105 0.3035 0.111 Uiso 1 1 calc R . .
C26 C 0.5303(5) 0.5922(6) 0.8069(9) 0.086(3) Uani 1 1 d . . .
H26 H 0.5465 0.5869 0.8753 0.104 Uiso 1 1 calc R . .
C27 C 0.4745(5) 0.6217(7) 0.8006(11) 0.094(4) Uani 1 1 d . . .
H27 H 0.4551 0.6364 0.8628 0.113 Uiso 1 1 calc R . .
C28 C 0.4501(4) 0.6283(6) 0.7023(12) 0.095(3) Uani 1 1 d . . .
H28 H 0.4130 0.6469 0.6978 0.115 Uiso 1 1 calc R . .
C29 C 0.4784(5) 0.6080(6) 0.6059(10) 0.077(3) Uani 1 1 d . . .
C30 C 0.5339(5) 0.5819(6) 0.6225(8) 0.073(3) Uani 1 1 d . . .
C31 C 0.5678(5) 0.5589(6) 0.5318(7) 0.064(3) Uani 1 1 d . . .
C32 C 0.4577(4) 0.6138(6) 0.5001(10) 0.089(3) Uani 1 1 d . . .
H32 H 0.4199 0.6281 0.4890 0.107 Uiso 1 1 calc R . .
C33 C 0.4899(5) 0.5998(6) 0.4171(9) 0.080(3) Uani 1 1 d . . .
H33 H 0.4754 0.6094 0.3483 0.096 Uiso 1 1 calc R . .
C34 C 0.5462(5) 0.5705(6) 0.4260(8) 0.075(3) Uani 1 1 d . . .
C35 C 0.5799(5) 0.5500(6) 0.3409(8) 0.087(4) Uani 1 1 d . . .
H35 H 0.5662 0.5534 0.2703 0.104 Uiso 1 1 calc R . .
C36 C 0.6327(5) 0.5252(7) 0.3599(8) 0.093(4) Uani 1 1 d . . .
H36 H 0.6576 0.5152 0.3031 0.112 Uiso 1 1 calc R . .
C37 C 0.6492(5) 0.5149(7) 0.4640(9) 0.090(4) Uani 1 1 d . . .
H37 H 0.6840 0.4907 0.4755 0.107 Uiso 1 1 calc R . .
C38 C 0.6824(5) 0.5794(7) 0.9266(10) 0.090(4) Uani 1 1 d . . .
H38 H 0.6789 0.6292 0.9042 0.107 Uiso 1 1 calc R . .
C39 C 0.7002(5) 0.5629(8) 1.0383(9) 0.097(4) Uani 1 1 d . . .
H39 H 0.7060 0.6015 1.0879 0.117 Uiso 1 1 calc R . .
C40 C 0.7077(5) 0.4911(8) 1.0666(8) 0.085(4) Uani 1 1 d . . .
H40 H 0.7189 0.4802 1.1372 0.102 Uiso 1 1 calc R . .
C41 C 0.6994(4) 0.4319(7) 0.9945(8) 0.062(3) Uani 1 1 d . . .
C42 C 0.6801(4) 0.4503(6) 0.8895(7) 0.055(3) Uani 1 1 d . . .
C43 C 0.6690(4) 0.3944(7) 0.8130(8) 0.051(3) Uani 1 1 d . . .
C44 C 0.7069(4) 0.3561(7) 1.0205(9) 0.070(3) Uani 1 1 d . . .
H44 H 0.7187 0.3425 1.0897 0.084 Uiso 1 1 calc R . .
C45 C 0.6968(5) 0.3012(7) 0.9433(10) 0.079(4) Uani 1 1 d . . .
H45 H 0.7042 0.2511 0.9603 0.094 Uiso 1 1 calc R . .
C46 C 0.6748(4) 0.3198(7) 0.8357(10) 0.066(3) Uani 1 1 d . . .
C47 C 0.6649(5) 0.2657(8) 0.7564(12) 0.085(4) Uani 1 1 d . . .
H47 H 0.6717 0.2147 0.7680 0.102 Uiso 1 1 calc R . .
C48 C 0.6449(5) 0.2922(8) 0.6624(12) 0.090(4) Uani 1 1 d . . .
H48 H 0.6356 0.2577 0.6085 0.108 Uiso 1 1 calc R . .
C49 C 0.6373(4) 0.3678(7) 0.6408(9) 0.072(3) Uani 1 1 d . . .
H49 H 0.6238 0.3825 0.5732 0.086 Uiso 1 1 calc R . .
Cl1 Cl 0.52895(19) 0.6757(4) 0.0996(3) 0.1231(13) Uani 1 1 d . . .
Cl2 Cl 0.69905(13) 0.28235(19) 0.3498(2) 0.0701(8) Uani 1 1 d . . .
Cl3 Cl 0.69652(17) 0.0590(2) 0.8512(3) 0.1020(11) Uani 1 1 d . . .
N1 N 0.6813(3) 0.7145(5) 0.5280(7) 0.078(2) Uani 1 1 d U . .
N2 N 0.6910(3) 0.6287(5) 0.6789(7) 0.083(2) Uani 1 1 d U . .
H2A H 0.7160 0.6397 0.7274 0.099 Uiso 1 1 calc R . .
N3 N 0.6140(5) 0.8130(6) 0.6616(8) 0.090(3) Uani 1 1 d . . .
N4 N 0.5510(4) 0.8064(5) 0.4779(8) 0.079(3) Uani 1 1 d . . .
N5 N 0.6502(3) 0.9230(5) 0.4922(7) 0.069(2) Uani 1 1 d . . .
N6 N 0.6660(4) 0.8166(6) 0.3526(7) 0.064(2) Uani 1 1 d . . .
N7 N 0.5606(3) 0.5720(4) 0.7243(7) 0.069(2) Uani 1 1 d . . .
N8 N 0.6202(4) 0.5363(5) 0.5508(5) 0.068(3) Uani 1 1 d . . .
N9 N 0.6712(3) 0.5243(5) 0.8577(6) 0.061(2) Uani 1 1 d . . .
N10 N 0.6493(3) 0.4207(4) 0.7159(7) 0.0546(19) Uani 1 1 d . . .
O1 O 0.5795(6) 0.6821(8) 0.0454(11) 0.235(6) Uani 1 1 d . . .
O2 O 0.4942(6) 0.7249(10) 0.0536(12) 0.265(8) Uani 1 1 d . . .
O3 O 0.5450(8) 0.6938(8) 0.1944(11) 0.311(10) Uani 1 1 d . . .
O4 O 0.5104(7) 0.6034(9) 0.0983(11) 0.261(9) Uani 1 1 d . . .
O5 O 0.7419(4) 0.2507(7) 0.4128(7) 0.169(4) Uani 1 1 d . . .
O6 O 0.6435(3) 0.2696(5) 0.3896(6) 0.111(3) Uani 1 1 d . . .
O7 O 0.7074(5) 0.3494(6) 0.3185(14) 0.244(8) Uani 1 1 d . . .
O8 O 0.6998(4) 0.2424(8) 0.2535(8) 0.185(5) Uani 1 1 d . . .
O9 O 0.7021(4) 0.0971(5) 0.9498(7) 0.138(3) Uani 1 1 d . . .
O10 O 0.6424(4) 0.0717(7) 0.8044(8) 0.168(5) Uani 1 1 d . . .
O11 O 0.7352(5) 0.0930(8) 0.7791(8) 0.202(5) Uani 1 1 d . . .
O12 O 0.7123(5) -0.0137(7) 0.8559(15) 0.262(8) 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
_geom_angle_publ_flag
N1 Cu1 N6 93.6(4) . . ?
N1 Cu1 N3 92.8(4) . . ?
N6 Cu1 N3 173.3(4) . . ?
N1 Cu1 N5 145.4(3) . . ?
N6 Cu1 N5 79.9(4) . . ?
N3 Cu1 N5 93.8(4) . . ?
N1 Cu1 N4 118.8(3) . . ?
N6 Cu1 N4 97.8(4) . . ?
N3 Cu1 N4 80.6(4) . . ?
N5 Cu1 N4 95.8(3) . . ?
N8 Cu2 N9 175.7(4) . . ?
N8 Cu2 N2 90.0(4) . . ?
N9 Cu2 N2 94.1(3) . . ?
N8 Cu2 N10 95.7(4) . . ?
N9 Cu2 N10 80.4(4) . . ?
N2 Cu2 N10 146.6(3) . . ?
N8 Cu2 N7 79.2(4) . . ?
N9 Cu2 N7 100.6(3) . . ?
N2 Cu2 N7 104.1(3) . . ?
N10 Cu2 N7 109.3(3) . . ?
N1 C1 N2 177.4(12) . . ?
N3 C2 C3 115.5(14) . . ?
N3 C2 H2 122.2 . . ?
C3 C2 H2 122.2 . . ?
C4 C3 C2 120.5(15) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 123.8(15) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C6 C5 C4 112.3(14) . . ?
C6 C5 C8 119.5(14) . . ?
C4 C5 C8 128.1(15) . . ?
N3 C6 C5 122.8(12) . . ?
N3 C6 C7 118.2(11) . . ?
C5 C6 C7 118.9(13) . . ?
N4 C7 C10 125.5(12) . . ?
N4 C7 C6 115.7(11) . . ?
C10 C7 C6 118.7(12) . . ?
C9 C8 C5 121.0(13) . . ?
C9 C8 H8 119.5 . . ?
C5 C8 H8 119.5 . . ?
C8 C9 C10 123.5(14) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C7 C10 C11 114.5(13) . . ?
C7 C10 C9 118.3(14) . . ?
C11 C10 C9 127.2(14) . . ?
C12 C11 C10 120.6(13) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.9(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N4 C13 C12 119.8(12) . . ?
N4 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N5 C14 C15 127.3(12) . . ?
N5 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
C16 C15 C14 118.8(15) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.3(14) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C20 C17 C18 118.6(13) . . ?
C20 C17 C16 129.8(14) . . ?
C18 C17 C16 111.5(12) . . ?
N5 C18 C19 115.4(10) . . ?
N5 C18 C17 123.6(11) . . ?
C19 C18 C17 121.0(11) . . ?
N6 C19 C18 117.8(10) . . ?
N6 C19 C22 123.5(12) . . ?
C18 C19 C22 118.7(12) . . ?
C21 C20 C17 121.7(14) . . ?
C21 C20 H20 119.2 . . ?
C17 C20 H20 119.2 . . ?
C20 C21 C22 123.3(12) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C19 118.5(12) . . ?
C23 C22 C21 124.9(12) . . ?
C19 C22 C21 116.6(12) . . ?
C24 C23 C22 120.0(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.9(13) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N6 C25 C24 120.3(13) . . ?
N6 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N7 C26 C27 124.6(11) . . ?
N7 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 122.6(10) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C30 C29 C32 119.1(11) . . ?
C30 C29 C28 113.5(10) . . ?
C32 C29 C28 127.4(12) . . ?
C29 C30 N7 125.7(10) . . ?
C29 C30 C31 119.7(10) . . ?
N7 C30 C31 114.5(9) . . ?
N8 C31 C34 122.9(9) . . ?
N8 C31 C30 117.7(9) . . ?
C34 C31 C30 118.9(10) . . ?
C33 C32 C29 121.6(10) . . ?
C33 C32 H32 119.2 . . ?
C29 C32 H32 119.2 . . ?
C32 C33 C34 123.2(10) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C31 117.8(10) . . ?
C35 C34 C33 125.0(10) . . ?
C31 C34 C33 117.1(10) . . ?
C36 C35 C34 119.2(10) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 118.5(10) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
N8 C37 C36 125.6(10) . . ?
N8 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
N9 C38 C39 120.8(11) . . ?
N9 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.4(11) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 122.4(10) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C44 124.4(10) . . ?
C40 C41 C42 117.2(10) . . ?
C44 C41 C42 118.4(11) . . ?
N9 C42 C43 117.0(9) . . ?
N9 C42 C41 121.9(10) . . ?
C43 C42 C41 121.1(10) . . ?
C46 C43 N10 123.2(10) . . ?
C46 C43 C42 122.3(11) . . ?
N10 C43 C42 114.4(10) . . ?
C45 C44 C41 120.1(10) . . ?
C45 C44 H44 120.0 . . ?
C41 C44 H44 120.0 . . ?
C44 C45 C46 121.7(11) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C43 C46 C47 120.7(11) . . ?
C43 C46 C45 116.3(12) . . ?
C47 C46 C45 122.8(13) . . ?
C48 C47 C46 115.2(13) . . ?
C48 C47 H47 122.4 . . ?
C46 C47 H47 122.4 . . ?
C47 C48 C49 123.7(13) . . ?
C47 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
N10 C49 C48 121.2(11) . . ?
N10 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
O3 Cl1 O2 114.3(11) . . ?
O3 Cl1 O4 110.2(10) . . ?
O2 Cl1 O4 115.1(11) . . ?
O3 Cl1 O1 100.0(11) . . ?
O2 Cl1 O1 105.5(9) . . ?
O4 Cl1 O1 110.6(10) . . ?
O7 Cl2 O8 102.6(9) . . ?
O7 Cl2 O5 116.1(8) . . ?
O8 Cl2 O5 105.3(6) . . ?
O7 Cl2 O6 113.6(7) . . ?
O8 Cl2 O6 103.3(6) . . ?
O5 Cl2 O6 114.0(6) . . ?
O12 Cl3 O9 113.7(9) . . ?
O12 Cl3 O11 105.3(8) . . ?
O9 Cl3 O11 106.5(7) . . ?
O12 Cl3 O10 114.7(8) . . ?
O9 Cl3 O10 111.2(6) . . ?
O11 Cl3 O10 104.4(8) . . ?
C1 N1 Cu1 134.5(9) . . ?
C1 N2 Cu2 128.1(7) . . ?
C1 N2 H2A 116.0 . . ?
Cu2 N2 H2A 116.0 . . ?
C2 N3 C6 125.0(12) . . ?
C2 N3 Cu1 121.8(10) . . ?
C6 N3 Cu1 113.2(9) . . ?
C7 N4 C13 118.7(10) . . ?
C7 N4 Cu1 111.8(8) . . ?
C13 N4 Cu1 129.0(8) . . ?
C14 N5 C18 116.9(9) . . ?
C14 N5 Cu1 130.5(8) . . ?
C18 N5 Cu1 112.3(8) . . ?
C19 N6 C25 117.8(10) . . ?
C19 N6 Cu1 114.4(7) . . ?
C25 N6 Cu1 127.7(9) . . ?
C26 N7 C30 115.0(8) . . ?
C26 N7 Cu2 134.2(8) . . ?
C30 N7 Cu2 110.5(7) . . ?
C31 N8 C37 115.0(8) . . ?
C31 N8 Cu2 117.9(7) . . ?
C37 N8 Cu2 127.1(7) . . ?
C38 N9 C42 119.2(8) . . ?
C38 N9 Cu2 127.2(8) . . ?
C42 N9 Cu2 113.4(7) . . ?
C49 N10 C43 115.7(9) . . ?
C49 N10 Cu2 129.5(7) . . ?
C43 N10 Cu2 114.6(7) . . ?
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 1.930(9) . ?
Cu1 N6 1.976(9) . ?
Cu1 N3 2.036(9) . ?
Cu1 N5 2.048(8) . ?
Cu1 N4 2.148(8) . ?
Cu2 N8 1.988(7) . ?
Cu2 N9 1.993(7) . ?
Cu2 N2 1.993(8) . ?
Cu2 N10 2.022(7) . ?
Cu2 N7 2.141(7) . ?
C1 N1 1.151(12) . ?
C1 N2 1.267(12) . ?
C2 N3 1.270(15) . ?
C2 C3 1.421(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.309(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(16) . ?
C5 C8 1.423(18) . ?
C6 N3 1.331(13) . ?
C6 C7 1.508(15) . ?
C7 N4 1.305(12) . ?
C7 C10 1.391(14) . ?
C8 C9 1.327(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(16) . ?
C11 C12 1.330(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(14) . ?
C12 H12 0.9300 . ?
C13 N4 1.350(12) . ?
C13 H13 0.9300 . ?
C14 N5 1.319(12) . ?
C14 C15 1.342(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.281(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.549(17) . ?
C16 H16 0.9300 . ?
C17 C20 1.334(14) . ?
C17 C18 1.424(14) . ?
C18 N5 1.358(11) . ?
C18 C19 1.376(13) . ?
C19 N6 1.336(11) . ?
C19 C22 1.388(13) . ?
C20 C21 1.285(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.437(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(13) . ?
C23 C24 1.335(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.431(15) . ?
C24 H24 0.9300 . ?
C25 N6 1.347(13) . ?
C25 H25 0.9300 . ?
C26 N7 1.293(11) . ?
C26 C27 1.408(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.347(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(13) . ?
C29 C32 1.397(12) . ?
C30 N7 1.414(11) . ?
C30 C31 1.432(12) . ?
C31 N8 1.312(10) . ?
C31 C34 1.415(12) . ?
C32 C33 1.296(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.422(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(13) . ?
C35 C36 1.333(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(12) . ?
C36 H36 0.9300 . ?
C37 N8 1.324(11) . ?
C37 H37 0.9300 . ?
C38 N9 1.323(12) . ?
C38 C39 1.470(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.333(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(13) . ?
C40 H40 0.9300 . ?
C41 C44 1.393(12) . ?
C41 C42 1.412(12) . ?
C42 N9 1.388(11) . ?
C42 C43 1.395(12) . ?
C43 C46 1.360(12) . ?
C43 N10 1.366(11) . ?
C44 C45 1.385(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.463(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(14) . ?
C47 C48 1.337(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(14) . ?
C48 H48 0.9300 . ?
C49 N10 1.350(11) . ?
C49 H49 0.9300 . ?
Cl1 O3 1.271(13) . ?
Cl1 O2 1.321(12) . ?
Cl1 O4 1.356(12) . ?
Cl1 O1 1.363(13) . ?
Cl2 O7 1.268(11) . ?
Cl2 O8 1.385(9) . ?
Cl2 O5 1.388(9) . ?
Cl2 O6 1.409(8) . ?
Cl3 O12 1.344(11) . ?
Cl3 O9 1.398(9) . ?
Cl3 O11 1.405(11) . ?
Cl3 O10 1.411(9) . ?
N2 H2A 0.8600 . ?
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
N3 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C4 C5 C8 177.7(15) . . . . ?
C4 C5 C6 N3 -3(2) . . . . ?
C8 C5 C6 N3 -180.0(12) . . . . ?
C4 C5 C6 C7 -179.6(12) . . . . ?
C8 C5 C6 C7 4(2) . . . . ?
N3 C6 C7 N4 5.7(17) . . . . ?
C5 C6 C7 N4 -177.7(12) . . . . ?
N3 C6 C7 C10 -177.3(11) . . . . ?
C5 C6 C7 C10 -0.6(18) . . . . ?
C6 C5 C8 C9 -5(2) . . . . ?
C4 C5 C8 C9 178.8(16) . . . . ?
C5 C8 C9 C10 3(2) . . . . ?
N4 C7 C10 C11 -2(2) . . . . ?
C6 C7 C10 C11 -179.0(11) . . . . ?
N4 C7 C10 C9 175.5(12) . . . . ?
C6 C7 C10 C9 -1(2) . . . . ?
C8 C9 C10 C7 0(2) . . . . ?
C8 C9 C10 C11 177.5(16) . . . . ?
C7 C10 C11 C12 0(2) . . . . ?
C9 C10 C11 C12 -177.9(16) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 N4 -1(2) . . . . ?
N5 C14 C15 C16 5(2) . . . . ?
C14 C15 C16 C17 -9(2) . . . . ?
C15 C16 C17 C20 -176.6(14) . . . . ?
C15 C16 C17 C18 8.1(18) . . . . ?
C20 C17 C18 N5 -179.8(10) . . . . ?
C16 C17 C18 N5 -3.9(14) . . . . ?
C20 C17 C18 C19 -1.0(16) . . . . ?
C16 C17 C18 C19 174.9(9) . . . . ?
N5 C18 C19 N6 1.9(12) . . . . ?
C17 C18 C19 N6 -177.0(9) . . . . ?
N5 C18 C19 C22 -178.8(8) . . . . ?
C17 C18 C19 C22 2.3(14) . . . . ?
C18 C17 C20 C21 -2(2) . . . . ?
C16 C17 C20 C21 -176.9(13) . . . . ?
C17 C20 C21 C22 3(2) . . . . ?
N6 C19 C22 C23 -0.4(14) . . . . ?
C18 C19 C22 C23 -179.7(9) . . . . ?
N6 C19 C22 C21 178.3(9) . . . . ?
C18 C19 C22 C21 -1.1(13) . . . . ?
C20 C21 C22 C23 176.9(12) . . . . ?
C20 C21 C22 C19 -1.7(17) . . . . ?
C19 C22 C23 C24 -0.9(17) . . . . ?
C21 C22 C23 C24 -179.4(11) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 N6 -1.3(19) . . . . ?
N7 C26 C27 C28 1.4(18) . . . . ?
C26 C27 C28 C29 -1.1(17) . . . . ?
C27 C28 C29 C30 -0.9(16) . . . . ?
C27 C28 C29 C32 -178.6(12) . . . . ?
C32 C29 C30 N7 -179.1(9) . . . . ?
C28 C29 C30 N7 3.0(17) . . . . ?
C32 C29 C30 C31 -2.5(17) . . . . ?
C28 C29 C30 C31 179.7(9) . . . . ?
C29 C30 C31 N8 178.5(10) . . . . ?
N7 C30 C31 N8 -4.4(14) . . . . ?
C29 C30 C31 C34 6.5(15) . . . . ?
N7 C30 C31 C34 -176.5(9) . . . . ?
C30 C29 C32 C33 -4.1(17) . . . . ?
C28 C29 C32 C33 173.5(12) . . . . ?
C29 C32 C33 C34 6.5(18) . . . . ?
N8 C31 C34 C35 6.6(16) . . . . ?
C30 C31 C34 C35 178.2(11) . . . . ?
N8 C31 C34 C33 -175.9(10) . . . . ?
C30 C31 C34 C33 -4.3(15) . . . . ?
C32 C33 C34 C35 175.1(12) . . . . ?
C32 C33 C34 C31 -2.2(17) . . . . ?
C31 C34 C35 C36 -4.6(17) . . . . ?
C33 C34 C35 C36 178.1(11) . . . . ?
C34 C35 C36 C37 5.8(19) . . . . ?
C35 C36 C37 N8 -9(2) . . . . ?
N9 C38 C39 C40 3.5(19) . . . . ?
C38 C39 C40 C41 0.1(19) . . . . ?
C39 C40 C41 C44 179.9(11) . . . . ?
C39 C40 C41 C42 -2.7(16) . . . . ?
C40 C41 C42 N9 2.0(13) . . . . ?
C44 C41 C42 N9 179.6(8) . . . . ?
C40 C41 C42 C43 -178.1(8) . . . . ?
C44 C41 C42 C43 -0.5(13) . . . . ?
N9 C42 C43 C46 -178.3(9) . . . . ?
C41 C42 C43 C46 1.7(14) . . . . ?
N9 C42 C43 N10 -1.5(12) . . . . ?
C41 C42 C43 N10 178.6(7) . . . . ?
C40 C41 C44 C45 179.1(10) . . . . ?
C42 C41 C44 C45 1.7(14) . . . . ?
C41 C44 C45 C46 -4.0(15) . . . . ?
N10 C43 C46 C47 5.2(15) . . . . ?
C42 C43 C46 C47 -178.2(9) . . . . ?
N10 C43 C46 C45 179.7(8) . . . . ?
C42 C43 C46 C45 -3.8(14) . . . . ?
C44 C45 C46 C43 4.9(15) . . . . ?
C44 C45 C46 C47 179.3(10) . . . . ?
C43 C46 C47 C48 -5.7(16) . . . . ?
C45 C46 C47 C48 -179.8(10) . . . . ?
C46 C47 C48 C49 3.7(17) . . . . ?
C47 C48 C49 N10 -1.0(18) . . . . ?
N2 C1 N1 Cu1 97(31) . . . . ?
N6 Cu1 N1 C1 179.7(11) . . . . ?
N3 Cu1 N1 C1 1.4(11) . . . . ?
N5 Cu1 N1 C1 102.3(12) . . . . ?
N4 Cu1 N1 C1 -79.4(12) . . . . ?
N1 C1 N2 Cu2 3(31) . . . . ?
N8 Cu2 N2 C1 14.8(10) . . . . ?
N9 Cu2 N2 C1 -166.1(9) . . . . ?
N10 Cu2 N2 C1 115.2(10) . . . . ?
N7 Cu2 N2 C1 -64.1(10) . . . . ?
C3 C2 N3 C6 1(2) . . . . ?
C3 C2 N3 Cu1 -179.1(9) . . . . ?
C5 C6 N3 C2 2(2) . . . . ?
C7 C6 N3 C2 178.6(14) . . . . ?
C5 C6 N3 Cu1 -177.8(11) . . . . ?
C7 C6 N3 Cu1 -1.3(14) . . . . ?
N1 Cu1 N3 C2 59.6(12) . . . . ?
N6 Cu1 N3 C2 -105(4) . . . . ?
N5 Cu1 N3 C2 -86.4(12) . . . . ?
N4 Cu1 N3 C2 178.4(13) . . . . ?
N1 Cu1 N3 C6 -120.4(8) . . . . ?
N6 Cu1 N3 C6 75(4) . . . . ?
N5 Cu1 N3 C6 93.5(8) . . . . ?
N4 Cu1 N3 C6 -1.7(8) . . . . ?
C10 C7 N4 C13 3.2(18) . . . . ?
C6 C7 N4 C13 -180.0(11) . . . . ?
C10 C7 N4 Cu1 176.5(11) . . . . ?
C6 C7 N4 Cu1 -6.7(13) . . . . ?
C12 C13 N4 C7 -1.5(16) . . . . ?
C12 C13 N4 Cu1 -173.5(8) . . . . ?
N1 Cu1 N4 C7 92.8(9) . . . . ?
N6 Cu1 N4 C7 -168.7(8) . . . . ?
N3 Cu1 N4 C7 4.8(8) . . . . ?
N5 Cu1 N4 C7 -88.2(8) . . . . ?
N1 Cu1 N4 C13 -94.8(10) . . . . ?
N6 Cu1 N4 C13 3.7(10) . . . . ?
N3 Cu1 N4 C13 177.2(10) . . . . ?
N5 Cu1 N4 C13 84.3(10) . . . . ?
C15 C14 N5 C18 -0.8(18) . . . . ?
C15 C14 N5 Cu1 -174.3(11) . . . . ?
C19 C18 N5 C14 -178.2(9) . . . . ?
C17 C18 N5 C14 0.7(14) . . . . ?
C19 C18 N5 Cu1 -3.5(10) . . . . ?
C17 C18 N5 Cu1 175.3(8) . . . . ?
N1 Cu1 N5 C14 -101.6(10) . . . . ?
N6 Cu1 N5 C14 176.8(9) . . . . ?
N3 Cu1 N5 C14 -1.0(10) . . . . ?
N4 Cu1 N5 C14 79.9(9) . . . . ?
N1 Cu1 N5 C18 84.6(8) . . . . ?
N6 Cu1 N5 C18 3.1(6) . . . . ?
N3 Cu1 N5 C18 -174.8(7) . . . . ?
N4 Cu1 N5 C18 -93.9(6) . . . . ?
C18 C19 N6 C25 -179.9(9) . . . . ?
C22 C19 N6 C25 0.8(15) . . . . ?
C18 C19 N6 Cu1 0.9(11) . . . . ?
C22 C19 N6 Cu1 -178.5(7) . . . . ?
C24 C25 N6 C19 0.1(16) . . . . ?
C24 C25 N6 Cu1 179.2(8) . . . . ?
N1 Cu1 N6 C19 -147.9(7) . . . . ?
N3 Cu1 N6 C19 17(4) . . . . ?
N5 Cu1 N6 C19 -2.1(7) . . . . ?
N4 Cu1 N6 C19 92.4(7) . . . . ?
N1 Cu1 N6 C25 33.0(9) . . . . ?
N3 Cu1 N6 C25 -162(4) . . . . ?
N5 Cu1 N6 C25 178.7(9) . . . . ?
N4 Cu1 N6 C25 -86.8(9) . . . . ?
C27 C26 N7 C30 0.4(15) . . . . ?
C27 C26 N7 Cu2 174.2(8) . . . . ?
C29 C30 N7 C26 -2.8(15) . . . . ?
C31 C30 N7 C26 -179.6(10) . . . . ?
C29 C30 N7 Cu2 -178.1(10) . . . . ?
C31 C30 N7 Cu2 5.1(11) . . . . ?
N8 Cu2 N7 C26 -177.5(11) . . . . ?
N9 Cu2 N7 C26 6.9(11) . . . . ?
N2 Cu2 N7 C26 -90.2(10) . . . . ?
N10 Cu2 N7 C26 90.2(10) . . . . ?
N8 Cu2 N7 C30 -3.4(7) . . . . ?
N9 Cu2 N7 C30 -179.1(7) . . . . ?
N2 Cu2 N7 C30 83.9(7) . . . . ?
N10 Cu2 N7 C30 -95.7(7) . . . . ?
C34 C31 N8 C37 -9.1(16) . . . . ?
C30 C31 N8 C37 179.2(10) . . . . ?
C34 C31 N8 Cu2 173.0(8) . . . . ?
C30 C31 N8 Cu2 1.3(13) . . . . ?
C36 C37 N8 C31 10.6(19) . . . . ?
C36 C37 N8 Cu2 -171.7(10) . . . . ?
N9 Cu2 N8 C31 88(5) . . . . ?
N2 Cu2 N8 C31 -103.1(8) . . . . ?
N10 Cu2 N8 C31 109.8(8) . . . . ?
N7 Cu2 N8 C31 1.3(8) . . . . ?
N9 Cu2 N8 C37 -89(5) . . . . ?
N2 Cu2 N8 C37 79.3(11) . . . . ?
N10 Cu2 N8 C37 -67.8(11) . . . . ?
N7 Cu2 N8 C37 -176.4(11) . . . . ?
C39 C38 N9 C42 -4.2(16) . . . . ?
C39 C38 N9 Cu2 -179.8(8) . . . . ?
C43 C42 N9 C38 -178.4(9) . . . . ?
C41 C42 N9 C38 1.5(14) . . . . ?
C43 C42 N9 Cu2 -2.2(10) . . . . ?
C41 C42 N9 Cu2 177.7(6) . . . . ?
N8 Cu2 N9 C38 -159(5) . . . . ?
N2 Cu2 N9 C38 32.5(10) . . . . ?
N10 Cu2 N9 C38 179.4(10) . . . . ?
N7 Cu2 N9 C38 -72.7(10) . . . . ?
N8 Cu2 N9 C42 25(6) . . . . ?
N2 Cu2 N9 C42 -143.3(6) . . . . ?
N10 Cu2 N9 C42 3.5(6) . . . . ?
N7 Cu2 N9 C42 111.5(6) . . . . ?
C48 C49 N10 C43 0.0(14) . . . . ?
C48 C49 N10 Cu2 175.9(8) . . . . ?
C46 C43 N10 C49 -2.2(13) . . . . ?
C42 C43 N10 C49 -179.0(7) . . . . ?
C46 C43 N10 Cu2 -178.7(7) . . . . ?
C42 C43 N10 Cu2 4.5(10) . . . . ?
N8 Cu2 N10 C49 1.2(8) . . . . ?
N9 Cu2 N10 C49 179.6(8) . . . . ?
N2 Cu2 N10 C49 -97.6(9) . . . . ?
N7 Cu2 N10 C49 81.7(8) . . . . ?
N8 Cu2 N10 C43 177.1(6) . . . . ?
N9 Cu2 N10 C43 -4.4(6) . . . . ?
N2 Cu2 N10 C43 78.4(8) . . . . ?
N7 Cu2 N10 C43 -102.4(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.051 253 68 ' '
2 0.000 0.500 -0.051 253 69 ' '
