#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202750.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_7202750
loop_
_publ_author_name
'Li, Lei'
'Hu, Tong-Liang'
'Li, Jian-Rong'
'Wang, Duo-Zhi'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 Metal?organic coordination architectures of
 9,10-bis(N-benzimidazolyl)anthracene: syntheses, structures and
 emission properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              412
_journal_paper_doi               10.1039/b701551h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C29 H20 Cl3 Cu I N4 O0.5'
_chemical_formula_weight         729.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.42(3)
_cell_angle_beta                 100.30(3)
_cell_angle_gamma                115.33(3)
_cell_formula_units_Z            2
_cell_length_a                   10.177(2)
_cell_length_b                   11.855(2)
_cell_length_c                   13.009(3)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8286
_cell_measurement_theta_min      1.6621
_cell_volume                     1336.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12577
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0127(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+1.5689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                4830
_reflns_number_total             6234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701551h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1336.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H20 Cl3 Cu I N4 O0.50'
_cod_database_code               7202750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.06746(8) -0.09287(7) 0.40396(5) 0.0263(2) Uani 1 1 d . . .
I1 I 0.13114(4) 0.15029(4) 0.42107(3) 0.03227(18) Uani 1 1 d . . .
N1 N 0.0157(6) -0.2082(5) 0.3338(4) 0.0311(11) Uani 1 1 d . . .
N2 N 0.0553(5) -0.3343(5) 0.2066(3) 0.0252(10) Uani 1 1 d . . .
N3 N -0.2556(5) -0.1383(5) 0.2810(3) 0.0230(9) Uani 1 1 d . . .
N4 N -0.3977(5) -0.1226(4) 0.1371(3) 0.0203(9) Uani 1 1 d . . .
C1 C -0.0388(7) -0.2879(6) 0.2351(5) 0.0309(13) Uani 1 1 d . . .
H1A H -0.1327 -0.3107 0.1886 0.037 Uiso 1 1 calc R . .
C2 C 0.1554(7) -0.2025(7) 0.3756(5) 0.0343(14) Uani 1 1 d . . .
C3 C 0.2615(9) -0.1336(9) 0.4759(5) 0.055(2) Uani 1 1 d . . .
H3A H 0.2469 -0.0792 0.5285 0.067 Uiso 1 1 calc R . .
C4 C 0.3903(9) -0.1482(11) 0.4954(5) 0.070(3) Uani 1 1 d . . .
H4A H 0.4617 -0.1057 0.5637 0.083 Uiso 1 1 calc R . .
C5 C 0.4165(8) -0.2257(8) 0.4146(5) 0.048(2) Uani 1 1 d . . .
H5A H 0.5060 -0.2312 0.4298 0.058 Uiso 1 1 calc R . .
C6 C 0.3133(6) -0.2926(6) 0.3148(5) 0.0294(13) Uani 1 1 d . . .
H6A H 0.3301 -0.3439 0.2611 0.035 Uiso 1 1 calc R . .
C7 C 0.1831(6) -0.2812(6) 0.2968(4) 0.0259(12) Uani 1 1 d . . .
C8 C 0.0281(6) -0.4189(6) 0.1017(4) 0.0232(11) Uani 1 1 d . . .
C9 C 0.0108(6) -0.5438(5) 0.0946(4) 0.0234(11) Uani 1 1 d . . .
C10 C 0.0227(6) -0.5919(6) 0.1873(5) 0.0302(12) Uani 1 1 d . . .
H10A H 0.0410 -0.5390 0.2560 0.036 Uiso 1 1 calc R . .
C11 C 0.0077(7) -0.7136(6) 0.1769(5) 0.0350(14) Uani 1 1 d . . .
H11A H 0.0183 -0.7424 0.2383 0.042 Uiso 1 1 calc R . .
C12 C -0.0236(7) -0.7953(6) 0.0734(5) 0.0349(14) Uani 1 1 d . . .
H12A H -0.0361 -0.8790 0.0672 0.042 Uiso 1 1 calc R . .
C13 C -0.0364(6) -0.7564(6) -0.0181(5) 0.0301(13) Uani 1 1 d . . .
H13A H -0.0567 -0.8130 -0.0854 0.036 Uiso 1 1 calc R . .
C14 C -0.0186(6) -0.6284(6) -0.0114(4) 0.0241(11) Uani 1 1 d . . .
C15 C -0.2753(6) -0.0582(6) 0.2280(4) 0.0235(11) Uani 1 1 d . . .
H15A H -0.2128 0.0316 0.2504 0.028 Uiso 1 1 calc R . .
C16 C -0.3738(6) -0.2627(5) 0.2220(4) 0.0215(10) Uani 1 1 d . . .
C17 C -0.4087(7) -0.3815(6) 0.2416(5) 0.0282(12) Uani 1 1 d . . .
H17A H -0.3513 -0.3879 0.3023 0.034 Uiso 1 1 calc R . .
C18 C -0.5321(7) -0.4904(6) 0.1673(5) 0.0346(14) Uani 1 1 d . . .
H18A H -0.5580 -0.5717 0.1783 0.042 Uiso 1 1 calc R . .
C19 C -0.6196(7) -0.4816(6) 0.0758(5) 0.0308(13) Uani 1 1 d . . .
H19A H -0.7015 -0.5573 0.0274 0.037 Uiso 1 1 calc R . .
C20 C -0.5874(6) -0.3641(6) 0.0556(5) 0.0291(12) Uani 1 1 d . . .
H20A H -0.6456 -0.3581 -0.0049 0.035 Uiso 1 1 calc R . .
C21 C -0.4632(6) -0.2546(5) 0.1308(4) 0.0228(11) Uani 1 1 d . . .
C22 C -0.4511(6) -0.0618(5) 0.0660(4) 0.0221(11) Uani 1 1 d . . .
C23 C -0.5399(6) -0.0063(5) 0.0992(4) 0.0213(10) Uani 1 1 d . . .
C24 C -0.4172(6) 0.0125(6) -0.1972(4) 0.0273(12) Uani 1 1 d . . .
H24A H -0.4468 0.0556 -0.2417 0.033 Uiso 1 1 calc R . .
C25 C -0.3320(6) -0.0453(7) -0.2260(5) 0.0310(13) Uani 1 1 d . . .
H25A H -0.3042 -0.0405 -0.2900 0.037 Uiso 1 1 calc R . .
C26 C -0.2865(6) -0.1116(6) -0.1604(4) 0.0295(13) Uani 1 1 d . . .
H26A H -0.2301 -0.1509 -0.1819 0.035 Uiso 1 1 calc R . .
C27 C -0.3245(6) -0.1189(6) -0.0647(4) 0.0256(11) Uani 1 1 d . . .
H27A H -0.2936 -0.1630 -0.0219 0.031 Uiso 1 1 calc R . .
C28 C -0.4113(6) -0.0590(5) -0.0309(4) 0.0223(11) Uani 1 1 d . . .
C29 C 0.2742(12) -0.3845(11) 0.5850(9) 0.210(13) Uani 1 1 d D . .
Cl3 Cl 0.4386(9) -0.4014(8) 0.5833(6) 0.224(4) Uani 1 1 d D A .
Cl2 Cl 0.288(3) -0.378(2) 0.7248(13) 0.252(15) Uani 0.402(13) 1 d PD A 1
Cl1 Cl 0.085(3) -0.485(7) 0.499(5) 0.54(4) Uiso 0.402(13) 1 d PD . 1
Cl1' Cl 0.1393(9) -0.5513(5) 0.5479(7) 0.153(5) Uani 0.598(13) 1 d PD A 2
Cl2' Cl 0.2939(7) -0.3198(12) 0.7236(5) 0.138(4) Uani 0.598(13) 1 d PD A 2
O1 O -0.067(2) -0.653(2) 0.4282(14) 0.120(8) Uani 0.50 1 d P B 3
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'
I I -0.4742 1.8119 '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
N3 Cu1 N1 102.33(18) . . ?
N3 Cu1 I1 113.39(14) . 2_556 ?
N1 Cu1 I1 109.94(15) . 2_556 ?
N3 Cu1 I1 105.28(15) . . ?
N1 Cu1 I1 105.58(17) . . ?
I1 Cu1 I1 118.81(4) 2_556 . ?
N3 Cu1 Cu1 130.34(13) . 2_556 ?
N1 Cu1 Cu1 126.74(14) . 2_556 ?
I1 Cu1 Cu1 60.42(4) 2_556 2_556 ?
I1 Cu1 Cu1 58.39(4) . 2_556 ?
Cu1 I1 Cu1 61.19(4) 2_556 . ?
C1 N1 C2 105.0(5) . . ?
C1 N1 Cu1 127.6(4) . . ?
C2 N1 Cu1 126.7(4) . . ?
C1 N2 C7 107.0(4) . . ?
C1 N2 C8 125.8(4) . . ?
C7 N2 C8 127.2(4) . . ?
C15 N3 C16 105.5(4) . . ?
C15 N3 Cu1 126.4(4) . . ?
C16 N3 Cu1 127.0(4) . . ?
C15 N4 C21 107.2(4) . . ?
C15 N4 C22 125.2(5) . . ?
C21 N4 C22 127.4(4) . . ?
N1 C1 N2 113.6(5) . . ?
N1 C1 H1A 123.2 . . ?
N2 C1 H1A 123.2 . . ?
C3 C2 N1 130.1(6) . . ?
C3 C2 C7 119.7(5) . . ?
N1 C2 C7 110.1(5) . . ?
C2 C3 C4 117.4(6) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 H3A 121.3 . . ?
C3 C4 C5 121.7(6) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 117.0(5) . . ?
C5 C6 H6A 121.5 . . ?
C7 C6 H6A 121.5 . . ?
C6 C7 N2 132.8(5) . . ?
C6 C7 C2 122.9(5) . . ?
N2 C7 C2 104.3(5) . . ?
C14 C8 C9 123.2(5) 2_545 . ?
C14 C8 N2 117.8(5) 2_545 . ?
C9 C8 N2 119.1(5) . . ?
C8 C9 C10 123.3(5) . . ?
C8 C9 C14 118.5(5) . . ?
C10 C9 C14 118.2(5) . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 122.1(6) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C8 C14 C13 123.5(5) 2_545 . ?
C8 C14 C9 118.3(5) 2_545 . ?
C13 C14 C9 118.2(5) . . ?
N3 C15 N4 112.4(5) . . ?
N3 C15 H15A 123.8 . . ?
N4 C15 H15A 123.8 . . ?
C17 C16 N3 129.9(5) . . ?
C17 C16 C21 120.6(5) . . ?
N3 C16 C21 109.5(5) . . ?
C18 C17 C16 117.3(5) . . ?
C18 C17 H17A 121.4 . . ?
C16 C17 H17A 121.4 . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 121.8(6) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 116.3(5) . . ?
C19 C20 H20A 121.9 . . ?
C21 C20 H20A 121.9 . . ?
C20 C21 N4 132.3(5) . . ?
C20 C21 C16 122.3(5) . . ?
N4 C21 C16 105.3(4) . . ?
C28 C22 C23 123.3(5) . . ?
C28 C22 N4 118.9(5) . . ?
C23 C22 N4 117.8(5) . . ?
C22 C23 C24 122.8(5) . 2_455 ?
C22 C23 C28 118.2(5) . 2_455 ?
C24 C23 C28 119.1(5) 2_455 2_455 ?
C25 C24 C23 120.0(5) . 2_455 ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 2_455 . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C22 C28 C27 122.5(5) . . ?
C22 C28 C23 118.5(5) . 2_455 ?
C27 C28 C23 119.0(5) . 2_455 ?
Cl2' C29 Cl1' 106.2(8) . . ?
Cl2' C29 Cl3 106.0(7) . . ?
Cl1' C29 Cl3 98.7(8) . . ?
Cl2' C29 Cl1 116(2) . . ?
Cl1' C29 Cl1 44(3) . . ?
Cl3 C29 Cl1 129(3) . . ?
Cl2' C29 Cl2 21.6(8) . . ?
Cl1' C29 Cl2 89.0(11) . . ?
Cl3 C29 Cl2 96.3(9) . . ?
Cl1 C29 Cl2 112(2) . . ?
Cl1 Cl1 C29 138(6) 2_546 . ?
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 N3 2.056(4) . ?
Cu1 N1 2.058(5) . ?
Cu1 I1 2.6029(10) 2_556 ?
Cu1 I1 2.6580(14) . ?
Cu1 Cu1 2.6782(19) 2_556 ?
I1 Cu1 2.6029(10) 2_556 ?
N1 C1 1.307(7) . ?
N1 C2 1.397(7) . ?
N2 C1 1.364(7) . ?
N2 C7 1.397(7) . ?
N2 C8 1.441(7) . ?
N3 C15 1.329(7) . ?
N3 C16 1.397(7) . ?
N4 C15 1.366(6) . ?
N4 C21 1.394(7) . ?
N4 C22 1.437(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(8) . ?
C2 C7 1.408(8) . ?
C3 C4 1.380(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.407(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.358(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(7) . ?
C6 H6A 0.9300 . ?
C8 C14 1.395(8) 2_545 ?
C8 C9 1.399(8) . ?
C9 C10 1.431(8) . ?
C9 C14 1.446(7) . ?
C10 C11 1.364(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.434(8) . ?
C13 H13A 0.9300 . ?
C14 C8 1.395(8) 2_545 ?
C15 H15A 0.9300 . ?
C16 C17 1.382(8) . ?
C16 C21 1.405(7) . ?
C17 C18 1.380(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.402(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.391(8) . ?
C20 H20A 0.9300 . ?
C22 C28 1.394(7) . ?
C22 C23 1.408(7) . ?
C23 C24 1.422(7) 2_455 ?
C23 C28 1.433(7) 2_455 ?
C24 C25 1.376(8) . ?
C24 C23 1.422(7) 2_455 ?
C24 H24A 0.9300 . ?
C25 C26 1.405(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.429(7) . ?
C27 H27A 0.9300 . ?
C28 C23 1.433(7) 2_455 ?
C29 Cl2' 1.765(9) . ?
C29 Cl1' 1.767(10) . ?
C29 Cl3 1.772(9) . ?
C29 Cl1 1.776(10) . ?
C29 Cl2 1.783(10) . ?
Cl1 Cl1 1.62(9) 2_546 ?
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 Cu1 I1 Cu1 128.30(13) . . . 2_556 ?
N1 Cu1 I1 Cu1 -123.88(14) . . . 2_556 ?
I1 Cu1 I1 Cu1 0.0 2_556 . . 2_556 ?
N3 Cu1 N1 C1 0.9(6) . . . . ?
I1 Cu1 N1 C1 121.7(6) 2_556 . . . ?
I1 Cu1 N1 C1 -109.0(6) . . . . ?
Cu1 Cu1 N1 C1 -170.9(5) 2_556 . . . ?
N3 Cu1 N1 C2 169.9(5) . . . . ?
I1 Cu1 N1 C2 -69.3(6) 2_556 . . . ?
I1 Cu1 N1 C2 60.0(6) . . . . ?
Cu1 Cu1 N1 C2 -1.9(6) 2_556 . . . ?
N1 Cu1 N3 C15 -114.7(5) . . . . ?
I1 Cu1 N3 C15 127.0(4) 2_556 . . . ?
I1 Cu1 N3 C15 -4.5(5) . . . . ?
Cu1 Cu1 N3 C15 56.8(5) 2_556 . . . ?
N1 Cu1 N3 C16 51.9(5) . . . . ?
I1 Cu1 N3 C16 -66.5(4) 2_556 . . . ?
I1 Cu1 N3 C16 162.0(4) . . . . ?
Cu1 Cu1 N3 C16 -136.7(4) 2_556 . . . ?
C2 N1 C1 N2 -1.2(8) . . . . ?
Cu1 N1 C1 N2 169.7(4) . . . . ?
C7 N2 C1 N1 1.1(8) . . . . ?
C8 N2 C1 N1 -177.1(6) . . . . ?
C1 N1 C2 C3 179.8(9) . . . . ?
Cu1 N1 C2 C3 8.8(12) . . . . ?
C1 N1 C2 C7 0.8(8) . . . . ?
Cu1 N1 C2 C7 -170.2(4) . . . . ?
N1 C2 C3 C4 179.2(9) . . . . ?
C7 C2 C3 C4 -1.8(13) . . . . ?
C2 C3 C4 C5 2.9(16) . . . . ?
C3 C4 C5 C6 -2.0(16) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C5 C6 C7 N2 180.0(7) . . . . ?
C5 C6 C7 C2 1.1(10) . . . . ?
C1 N2 C7 C6 -179.5(7) . . . . ?
C8 N2 C7 C6 -1.3(11) . . . . ?
C1 N2 C7 C2 -0.5(7) . . . . ?
C8 N2 C7 C2 177.7(6) . . . . ?
C3 C2 C7 C6 -0.2(11) . . . . ?
N1 C2 C7 C6 179.0(6) . . . . ?
C3 C2 C7 N2 -179.3(7) . . . . ?
N1 C2 C7 N2 -0.2(7) . . . . ?
C1 N2 C8 C14 62.9(8) . . . 2_545 ?
C7 N2 C8 C14 -114.9(6) . . . 2_545 ?
C1 N2 C8 C9 -116.4(7) . . . . ?
C7 N2 C8 C9 65.8(8) . . . . ?
C14 C8 C9 C10 179.1(5) 2_545 . . . ?
N2 C8 C9 C10 -1.7(8) . . . . ?
C14 C8 C9 C14 -0.2(9) 2_545 . . . ?
N2 C8 C9 C14 179.1(5) . . . . ?
C8 C9 C10 C11 -178.8(6) . . . . ?
C14 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C10 C11 C12 C13 1.6(10) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C8 179.1(5) . . . 2_545 ?
C12 C13 C14 C9 -0.8(8) . . . . ?
C8 C9 C14 C8 0.2(8) . . . 2_545 ?
C10 C9 C14 C8 -179.1(5) . . . 2_545 ?
C8 C9 C14 C13 -179.9(5) . . . . ?
C10 C9 C14 C13 0.8(7) . . . . ?
C16 N3 C15 N4 -1.0(6) . . . . ?
Cu1 N3 C15 N4 167.9(3) . . . . ?
C21 N4 C15 N3 0.4(6) . . . . ?
C22 N4 C15 N3 177.3(5) . . . . ?
C15 N3 C16 C17 -179.1(5) . . . . ?
Cu1 N3 C16 C17 12.1(8) . . . . ?
C15 N3 C16 C21 1.2(6) . . . . ?
Cu1 N3 C16 C21 -167.6(4) . . . . ?
N3 C16 C17 C18 -178.7(5) . . . . ?
C21 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C19 C20 C21 N4 179.8(6) . . . . ?
C19 C20 C21 C16 0.6(8) . . . . ?
C15 N4 C21 C20 -179.0(6) . . . . ?
C22 N4 C21 C20 4.2(9) . . . . ?
C15 N4 C21 C16 0.3(6) . . . . ?
C22 N4 C21 C16 -176.5(5) . . . . ?
C17 C16 C21 C20 -1.3(8) . . . . ?
N3 C16 C21 C20 178.5(5) . . . . ?
C17 C16 C21 N4 179.3(5) . . . . ?
N3 C16 C21 N4 -0.9(6) . . . . ?
C15 N4 C22 C28 99.3(6) . . . . ?
C21 N4 C22 C28 -84.5(7) . . . . ?
C15 N4 C22 C23 -79.9(7) . . . . ?
C21 N4 C22 C23 96.4(6) . . . . ?
C28 C22 C23 C24 178.5(5) . . . 2_455 ?
N4 C22 C23 C24 -2.4(8) . . . 2_455 ?
C28 C22 C23 C28 -1.5(9) . . . 2_455 ?
N4 C22 C23 C28 177.6(5) . . . 2_455 ?
C23 C24 C25 C26 0.3(9) 2_455 . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C28 0.1(9) . . . . ?
C23 C22 C28 C27 -178.3(5) . . . . ?
N4 C22 C28 C27 2.6(8) . . . . ?
C23 C22 C28 C23 1.5(9) . . . 2_455 ?
N4 C22 C28 C23 -177.6(5) . . . 2_455 ?
C26 C27 C28 C22 -179.1(5) . . . . ?
C26 C27 C28 C23 1.2(8) . . . 2_455 ?
Cl2' C29 Cl1 Cl1 17(13) . . . 2_546 ?
Cl1' C29 Cl1 Cl1 104(13) . . . 2_546 ?
Cl3 C29 Cl1 Cl1 160(10) . . . 2_546 ?
Cl2 C29 Cl1 Cl1 41(13) . . . 2_546 ?
