#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208181.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_7208181
loop_
_publ_author_name
'Song, Li-Sha'
'Wang, Hong-Mei'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
'Zhu, Yu'
_publ_section_title
;
 The anion exchange reaction of bis(isoquinoline) ionic liquids:
 self-assembly, crystal structures and thermal properties of ten novel d10
 metal (Cu, Ag) halide/thiocyanate supramolecular polymers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4927
_journal_paper_doi               10.1039/c2ce25103e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Cu2 I4, C3 H7 N O, C24 H26 N2'
_chemical_formula_sum            'C27 H33 Cu2 I4 N3 O'
_chemical_formula_weight         1050.24
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-03-29
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                102.264(4)
_cell_angle_beta                 103.873(4)
_cell_angle_gamma                113.119(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2795(6)
_cell_length_b                   11.5483(5)
_cell_length_c                   14.8788(7)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3054
_cell_measurement_theta_min      2.9775
_cell_volume                     1625.26(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -30.00 48.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 30.0000 78

2 omega -15.00 39.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -60.0000 54

3 omega -2.00 32.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -37.0000 60.0000 34

4 omega -51.00 45.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -180.0000 96

5 omega -49.00 18.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 -90.0000 67

6 omega -87.00 -59.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 144.0000 -116.0000 28

7 omega -88.00 -33.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 144.0000 -10.0000 55

8 omega -75.00 -49.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 126.0000 -178.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176990000
_diffrn_orient_matrix_UB_12      0.0190601000
_diffrn_orient_matrix_UB_13      -0.0415220000
_diffrn_orient_matrix_UB_21      0.0274811000
_diffrn_orient_matrix_UB_22      0.0670138000
_diffrn_orient_matrix_UB_23      0.0315850000
_diffrn_orient_matrix_UB_31      0.0655820000
_diffrn_orient_matrix_UB_32      0.0142105000
_diffrn_orient_matrix_UB_33      -0.0034340000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13291
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0383
_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)+(0.0262P)²+2.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                5056
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           3
_cod_original_cell_volume        1625.26(13)
_cod_database_code               7208181
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Cu C H N I K Br'
_chemical_oxdiff_usercomment     NYY-20110302
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
I1 I 0.32083(4) 0.45173(4) 0.54246(3) 0.04584(11) Uani 1 1 d .
I2 I 0.73684(4) 0.69035(4) 0.77481(3) 0.04865(11) Uani 1 1 d .
I3 I 0.58504(4) 0.87571(4) 0.58920(3) 0.05102(12) Uani 1 1 d .
I4 I 0.45556(5) 0.84680(5) 0.84763(4) 0.06768(15) Uani 1 1 d .
Cu1 Cu 0.58065(9) 0.63607(9) 0.58360(6) 0.0632(2) Uani 1 1 d .
Cu2 Cu 0.57259(9) 0.79296(9) 0.73610(7) 0.0666(2) Uani 1 1 d .
O1 O 0.907(3) 0.361(3) 0.056(2) 0.395(15) Uiso 1 1 d .
N1 N -0.1048(5) 0.2826(5) 0.3591(4) 0.0589(15) Uani 1 1 d .
N2 N 0.4828(5) 0.7347(5) 0.2343(4) 0.0555(13) Uani 1 1 d .
N3 N 0.8849(8) 0.1777(10) -0.0155(6) 0.109(3) Uani 1 1 d .
C1 C 0.0099(6) 0.0277(6) 0.3214(5) 0.0571(17) Uani 1 1 d .
H1 H 0.0767 0.0646 0.2950 0.069 Uiso 1 1 calc R
C2 C -0.0168(7) -0.0914(6) 0.3345(6) 0.0643(19) Uani 1 1 d .
H2 H 0.0293 -0.1378 0.3151 0.077 Uiso 1 1 calc R
C3 C -0.1138(6) -0.1443(6) 0.3773(5) 0.0564(17) Uani 1 1 d .
H3 H -0.1304 -0.2254 0.3868 0.068 Uiso 1 1 calc R
C4 C -0.1845(5) -0.0808(6) 0.4053(4) 0.0473(14) Uani 1 1 d .
H4 H -0.2477 -0.1175 0.4344 0.057 Uiso 1 1 calc R
C5 C -0.1614(5) 0.0415(5) 0.3899(4) 0.0394(13) Uani 1 1 d .
C6 C -0.0627(5) 0.0956(5) 0.3475(4) 0.0423(13) Uani 1 1 d .
C7 C -0.0353(6) 0.2182(6) 0.3363(5) 0.0551(17) Uani 1 1 d .
H7 H 0.0338 0.2567 0.3121 0.066 Uiso 1 1 calc R
C8 C -0.2321(6) 0.1138(6) 0.4139(4) 0.0469(14) Uani 1 1 d .
H8 H -0.2987 0.0805 0.4413 0.056 Uiso 1 1 calc R
C9 C -0.2044(6) 0.2303(7) 0.3976(5) 0.0553(16) Uani 1 1 d .
H9 H -0.2533 0.2757 0.4125 0.066 Uiso 1 1 calc R
C10 C -0.0801(12) 0.4099(9) 0.3425(10) 0.143(5) Uani 1 1 d D
H10A H -0.1652 0.3928 0.2940 0.171 Uiso 1 1 calc R
H10B H -0.0681 0.4714 0.4035 0.171 Uiso 1 1 calc R
C11 C 0.0191(12) 0.4751(9) 0.3146(10) 0.142(5) Uani 1 1 d D
H11A H 0.0027 0.4177 0.2501 0.171 Uiso 1 1 calc R
H11B H 0.1040 0.4859 0.3593 0.171 Uiso 1 1 calc R
C12 C 0.0458(7) 0.6097(7) 0.3076(7) 0.076(2) Uani 1 1 d .
H12A H 0.0086 0.6499 0.3497 0.092 Uiso 1 1 calc R
H12B H -0.0014 0.5991 0.2403 0.092 Uiso 1 1 calc R
C13 C 0.1987(8) 0.7019(8) 0.3380(6) 0.078(2) Uani 1 1 d .
H13A H 0.2472 0.6982 0.3998 0.094 Uiso 1 1 calc R
H13B H 0.2132 0.7931 0.3495 0.094 Uiso 1 1 calc R
C14 C 0.2617(6) 0.6686(7) 0.2631(5) 0.0592(17) Uani 1 1 d .
H14A H 0.2390 0.5746 0.2451 0.071 Uiso 1 1 calc R
H14B H 0.2239 0.6847 0.2040 0.071 Uiso 1 1 calc R
C15 C 0.4142(7) 0.7531(8) 0.3057(5) 0.076(2) Uani 1 1 d .
H15A H 0.4355 0.8465 0.3292 0.091 Uiso 1 1 calc R
H15B H 0.4515 0.7314 0.3619 0.091 Uiso 1 1 calc R
C16 C 0.5295(6) 0.6470(6) 0.2286(5) 0.0509(15) Uani 1 1 d .
H16 H 0.5184 0.5956 0.2693 0.061 Uiso 1 1 calc R
C17 C 0.4989(7) 0.8119(7) 0.1769(6) 0.070(2) Uani 1 1 d .
H17 H 0.4659 0.8743 0.1825 0.085 Uiso 1 1 calc R
C18 C 0.5611(8) 0.8001(8) 0.1128(6) 0.075(2) Uani 1 1 d .
H18 H 0.5706 0.8541 0.0740 0.090 Uiso 1 1 calc R
C19 C 0.6127(6) 0.7074(7) 0.1027(5) 0.0571(17) Uani 1 1 d .
C20 C 0.5956(6) 0.6290(6) 0.1628(4) 0.0479(14) Uani 1 1 d .
C21 C 0.6443(7) 0.5333(7) 0.1574(6) 0.072(2) Uani 1 1 d .
H21 H 0.6328 0.4815 0.1979 0.086 Uiso 1 1 calc R
C22 C 0.7083(8) 0.5174(10) 0.0922(7) 0.093(3) Uani 1 1 d .
H22 H 0.7411 0.4548 0.0879 0.112 Uiso 1 1 calc R
C23 C 0.7243(8) 0.5966(11) 0.0315(6) 0.096(3) Uani 1 1 d .
H23 H 0.7683 0.5855 -0.0126 0.115 Uiso 1 1 calc R
C24 C 0.6778(8) 0.6880(10) 0.0354(6) 0.085(2) Uani 1 1 d .
H24 H 0.6887 0.7381 -0.0062 0.101 Uiso 1 1 calc R
C25 C 0.8448(13) 0.0974(19) 0.0371(11) 0.234(10) Uani 1 1 d .
H25A H 0.7518 0.0277 0.0004 0.352 Uiso 1 1 calc R
H25B H 0.8489 0.1493 0.0985 0.352 Uiso 1 1 calc R
H25C H 0.9052 0.0581 0.0498 0.352 Uiso 1 1 calc R
C26 C 0.9091(12) 0.1362(12) -0.1044(9) 0.166(6) Uani 1 1 d .
H26A H 0.9748 0.1027 -0.0921 0.248 Uiso 1 1 calc R
H26B H 0.9448 0.2112 -0.1259 0.248 Uiso 1 1 calc R
H26C H 0.8239 0.0667 -0.1547 0.248 Uiso 1 1 calc R
C27 C 0.905(3) 0.320(3) -0.002(2) 0.292(15) Uiso 1 1 d .
H27 H 0.9135 0.3595 -0.0499 0.351 Uiso 1 1 calc R
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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu1 70.67(3) 2_666
Cu2 I2 Cu1 59.02(3) .
Cu2 I3 Cu1 59.34(3) .
I1 Cu1 I1 109.33(3) 2_666
I1 Cu1 I2 111.93(3) 2_666
I1 Cu1 I2 109.16(3) .
I1 Cu1 I3 114.57(3) 2_666
I1 Cu1 I3 109.13(3) .
I1 Cu1 Cu2 159.56(4) 2_666
I3 Cu1 I2 102.45(3) .
Cu2 Cu1 I1 91.04(3) .
Cu2 Cu1 I2 57.32(3) .
Cu2 Cu1 I3 57.41(3) .
I2 Cu2 Cu1 63.66(3) .
I3 Cu2 I2 111.85(3) .
I3 Cu2 Cu1 63.26(3) .
I4 Cu2 I2 123.23(4) .
I4 Cu2 I3 123.81(4) .
I4 Cu2 Cu1 152.64(5) .
C7 N1 C9 120.4(5) .
C7 N1 C10 121.7(5) .
C9 N1 C10 117.9(5) .
C16 N2 C15 120.3(6) .
C16 N2 C17 120.6(6) .
C17 N2 C15 119.0(6) .
C25 N3 C26 123.7(12) .
C25 N3 C27 130.6(16) .
C26 N3 C27 105.6(15) .
C2 C1 H1 119.9 .
C2 C1 C6 120.3(5) .
C6 C1 H1 119.9 .
C1 C2 H2 120.1 .
C1 C2 C3 119.7(6) .
C3 C2 H2 120.1 .
C2 C3 H3 119.0 .
C4 C3 C2 121.9(6) .
C4 C3 H3 119.0 .
C3 C4 H4 120.3 .
C3 C4 C5 119.5(5) .
C5 C4 H4 120.3 .
C6 C5 C4 118.7(5) .
C6 C5 C8 117.3(5) .
C8 C5 C4 124.0(5) .
C1 C6 C5 119.9(5) .
C7 C6 C1 121.1(5) .
C7 C6 C5 118.9(5) .
N1 C7 C6 121.8(5) .
N1 C7 H7 119.1 .
C6 C7 H7 119.1 .
C5 C8 H8 119.6 .
C9 C8 C5 120.8(5) .
C9 C8 H8 119.6 .
N1 C9 H9 119.7 .
C8 C9 N1 120.6(5) .
C8 C9 H9 119.7 .
N1 C10 H10A 106.4 .
N1 C10 H10B 106.4 .
H10A C10 H10B 106.5 .
C11 C10 N1 123.6(7) .
C11 C10 H10A 106.4 .
C11 C10 H10B 106.4 .
C10 C11 H11A 107.2 .
C10 C11 H11B 107.2 .
C10 C11 C12 120.7(7) .
H11A C11 H11B 106.8 .
C12 C11 H11A 107.2 .
C12 C11 H11B 107.2 .
C11 C12 H12A 109.3 .
C11 C12 H12B 109.3 .
C11 C12 C13 111.6(7) .
H12A C12 H12B 108.0 .
C13 C12 H12A 109.3 .
C13 C12 H12B 109.3 .
C12 C13 H13A 108.7 .
C12 C13 H13B 108.7 .
C12 C13 C14 114.3(7) .
H13A C13 H13B 107.6 .
C14 C13 H13A 108.7 .
C14 C13 H13B 108.7 .
C13 C14 H14A 109.7 .
C13 C14 H14B 109.7 .
H14A C14 H14B 108.2 .
C15 C14 C13 109.7(6) .
C15 C14 H14A 109.7 .
C15 C14 H14B 109.7 .
N2 C15 C14 113.1(6) .
N2 C15 H15A 109.0 .
N2 C15 H15B 109.0 .
C14 C15 H15A 109.0 .
C14 C15 H15B 109.0 .
H15A C15 H15B 107.8 .
N2 C16 H16 119.3 .
N2 C16 C20 121.4(6) .
C20 C16 H16 119.3 .
N2 C17 H17 119.4 .
C18 C17 N2 121.1(7) .
C18 C17 H17 119.4 .
C17 C18 H18 119.5 .
C17 C18 C19 121.0(6) .
C19 C18 H18 119.5 .
C18 C19 C24 124.2(7) .
C20 C19 C18 117.1(6) .
C20 C19 C24 118.7(7) .
C16 C20 C19 118.7(6) .
C16 C20 C21 120.4(6) .
C19 C20 C21 120.9(6) .
C20 C21 H21 120.4 .
C22 C21 C20 119.2(8) .
C22 C21 H21 120.4 .
C21 C22 H22 120.3 .
C21 C22 C23 119.4(8) .
C23 C22 H22 120.3 .
C22 C23 H23 119.0 .
C24 C23 C22 122.0(8) .
C24 C23 H23 119.0 .
C19 C24 H24 120.1 .
C23 C24 C19 119.7(8) .
C23 C24 H24 120.1 .
N3 C25 H25A 109.5 .
N3 C25 H25B 109.5 .
N3 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
N3 C26 H26A 109.5 .
N3 C26 H26B 109.5 .
N3 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
O1 C27 N3 113(4) .
O1 C27 H27 123.4 .
N3 C27 H27 123.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6186(9) 2_666
I1 Cu1 2.6800(9) .
I2 Cu1 2.7500(10) .
I2 Cu2 2.5827(9) .
I3 Cu1 2.7314(9) .
I3 Cu2 2.5768(9) .
I4 Cu2 2.4777(9) .
Cu1 I1 2.6187(9) 2_666
Cu1 Cu2 2.6309(12) .
O1 C27 0.87(4) .
N1 C7 1.326(7) .
N1 C9 1.370(7) .
N1 C10 1.471(9) .
N2 C15 1.483(8) .
N2 C16 1.310(7) .
N2 C17 1.351(8) .
N3 C25 1.352(16) .
N3 C26 1.435(12) .
N3 C27 1.53(3) .
C1 H1 0.9300 .
C1 C2 1.356(8) .
C1 C6 1.402(7) .
C2 H2 0.9300 .
C2 C3 1.396(8) .
C3 H3 0.9300 .
C3 C4 1.355(8) .
C4 H4 0.9300 .
C4 C5 1.412(8) .
C5 C6 1.408(7) .
C5 C8 1.412(7) .
C6 C7 1.382(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C8 C9 1.346(8) .
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.299(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.495(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.514(10) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.518(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.487(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16 0.9300 .
C16 C20 1.394(8) .
C17 H17 0.9300 .
C17 C18 1.327(10) .
C18 H18 0.9300 .
C18 C19 1.404(10) .
C19 C20 1.395(8) .
C19 C24 1.406(10) .
C20 C21 1.411(9) .
C21 H21 0.9300 .
C21 C22 1.364(11) .
C22 H22 0.9300 .
C22 C23 1.409(13) .
C23 H23 0.9300 .
C23 C24 1.348(12) .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9300 .
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_4
I1 Cu1 Cu2 I2 112.24(3) . .
I1 Cu1 Cu2 I2 -63.19(12) 2_666 .
I1 Cu1 Cu2 I3 -112.17(3) . .
I1 Cu1 Cu2 I3 72.41(12) 2_666 .
I1 Cu1 Cu2 I4 0.30(10) . .
I1 Cu1 Cu2 I4 -175.13(8) 2_666 .
I2 Cu1 Cu2 I3 135.59(3) . .
I2 Cu1 Cu2 I4 -111.94(10) . .
I3 Cu1 Cu2 I2 -135.59(3) . .
I3 Cu1 Cu2 I4 112.47(10) . .
Cu1 I1 Cu1 I1 0.0 2_666 2_666
Cu1 I1 Cu1 I2 -122.74(5) 2_666 .
Cu1 I1 Cu1 I3 126.02(5) 2_666 .
Cu1 I1 Cu1 Cu2 -178.31(5) 2_666 .
Cu1 I2 Cu2 I3 -42.32(3) . .
Cu1 I2 Cu2 I4 149.36(6) . .
Cu1 I3 Cu2 I2 42.50(3) . .
Cu1 I3 Cu2 I4 -149.25(6) . .
Cu2 I2 Cu1 I1 160.37(5) . 2_666
Cu2 I2 Cu1 I1 -78.45(3) . .
Cu2 I2 Cu1 I3 37.14(3) . .
Cu2 I3 Cu1 I1 -158.53(5) . 2_666
Cu2 I3 Cu1 I1 78.52(4) . .
Cu2 I3 Cu1 I2 -37.10(3) . .
N1 C10 C11 C12 -174.6(11) . .
N2 C16 C20 C19 0.5(9) . .
N2 C16 C20 C21 -179.5(6) . .
N2 C17 C18 C19 -0.3(12) . .
C1 C2 C3 C4 0.9(11) . .
C1 C6 C7 N1 178.8(6) . .
C2 C1 C6 C5 1.6(10) . .
C2 C1 C6 C7 178.9(7) . .
C2 C3 C4 C5 0.9(10) . .
C3 C4 C5 C6 -1.4(9) . .
C3 C4 C5 C8 178.3(6) . .
C4 C5 C6 C1 0.2(9) . .
C4 C5 C6 C7 -177.2(6) . .
C4 C5 C8 C9 179.7(6) . .
C5 C6 C7 N1 -3.9(10) . .
C5 C8 C9 N1 -1.3(10) . .
C6 C1 C2 C3 -2.2(11) . .
C6 C5 C8 C9 -0.7(9) . .
C7 N1 C9 C8 0.8(10) . .
C7 N1 C10 C11 -7.3(19) . .
C8 C5 C6 C1 -179.5(6) . .
C8 C5 C6 C7 3.2(9) . .
C9 N1 C7 C6 1.9(11) . .
C9 N1 C10 C11 173.8(12) . .
C10 N1 C7 C6 -177.0(9) . .
C10 N1 C9 C8 179.7(8) . .
C10 C11 C12 C13 143.8(13) . .
C11 C12 C13 C14 73.6(10) . .
C12 C13 C14 C15 -172.6(6) . .
C13 C14 C15 N2 -175.2(6) . .
C15 N2 C16 C20 -179.3(5) . .
C15 N2 C17 C18 179.2(7) . .
C16 N2 C15 C14 -92.6(8) . .
C16 N2 C17 C18 0.7(11) . .
C16 C20 C21 C22 179.8(6) . .
C17 N2 C15 C14 88.9(8) . .
C17 N2 C16 C20 -0.8(9) . .
C17 C18 C19 C20 0.0(11) . .
C17 C18 C19 C24 179.0(7) . .
C18 C19 C20 C16 -0.1(9) . .
C18 C19 C20 C21 180.0(6) . .
C18 C19 C24 C23 179.8(8) . .
C19 C20 C21 C22 -0.2(10) . .
C20 C19 C24 C23 -1.2(11) . .
C20 C21 C22 C23 -0.1(11) . .
C21 C22 C23 C24 -0.2(13) . .
C22 C23 C24 C19 0.9(13) . .
C24 C19 C20 C16 -179.2(6) . .
C24 C19 C20 C21 0.8(9) . .
C25 N3 C27 O1 14(5) . .
C26 N3 C27 O1 -170(4) . .
