#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212700.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_7212700
loop_
_publ_author_name
'Stricker, Marion'
'Linder, Thomas'
'Oelkers, Benjamin'
'Sundermeyer, Jörg'
_publ_section_title
;
 Cu(i)/(ii) based catalytic ionic liquids, their metallo-laminate solid
 state structures and catalytic activities in oxidative methanol
 carbonylation
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              1589
_journal_paper_doi               10.1039/c003948a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C90 H168 Cu6 I6 N12'
_chemical_formula_sum            'C90 H168 Cu6 I6 N12'
_chemical_formula_weight         2561.07
_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                106.873(16)
_cell_angle_beta                 94.154(16)
_cell_angle_gamma                95.814(15)
_cell_formula_units_Z            1
_cell_length_a                   9.7553(12)
_cell_length_b                   13.5795(17)
_cell_length_c                   20.6572(30)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.05
_cell_volume                     2590.3(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                7029
_reflns_number_total             9463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003948a.txt
_cod_data_source_block           msb1_23
_cod_database_code               7212700
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
C101 C 0.7159(3) 0.2849(3) 0.38918(17) 0.0266(8) Uani 1 1 d .
H101 H 0.6326 0.2522 0.3636 0.032 Uiso 1 1 calc R
C102 C 0.8653(3) 0.3881(3) 0.46572(17) 0.0285(8) Uani 1 1 d .
H102 H 0.9044 0.4417 0.5039 0.034 Uiso 1 1 calc R
C103 C 0.9363(3) 0.3218(3) 0.42306(17) 0.0303(9) Uani 1 1 d .
H103 H 1.0318 0.3212 0.4264 0.036 Uiso 1 1 calc R
C104 C 0.8691(3) 0.1676(3) 0.31887(18) 0.0300(8) Uani 1 1 d .
H10A H 0.7817 0.1286 0.2956 0.036 Uiso 1 1 calc R
H10B H 0.9188 0.1223 0.3379 0.036 Uiso 1 1 calc R
C105 C 0.9537(3) 0.1998(3) 0.26737(18) 0.0287(8) Uani 1 1 d .
H10C H 0.9005 0.2392 0.2447 0.034 Uiso 1 1 calc R
H10D H 1.0378 0.2440 0.2908 0.034 Uiso 1 1 calc R
C106 C 0.9911(3) 0.1045(3) 0.21470(18) 0.0288(8) Uani 1 1 d .
H10E H 0.9068 0.0595 0.1926 0.035 Uiso 1 1 calc R
H10F H 1.0460 0.0664 0.2376 0.035 Uiso 1 1 calc R
C107 C 1.0725(4) 0.1327(3) 0.16060(17) 0.0286(8) Uani 1 1 d .
H10G H 1.0169 0.1698 0.1372 0.034 Uiso 1 1 calc R
H10H H 1.1560 0.1788 0.1828 0.034 Uiso 1 1 calc R
C108 C 1.1126(3) 0.0380(3) 0.10854(17) 0.0290(8) Uani 1 1 d .
H10I H 1.1688 0.0013 0.1320 0.035 Uiso 1 1 calc R
H10J H 1.0291 -0.0084 0.0867 0.035 Uiso 1 1 calc R
C109 C 1.1926(3) 0.0652(3) 0.05406(17) 0.0261(8) Uani 1 1 d .
H10K H 1.1356 0.1007 0.0300 0.031 Uiso 1 1 calc R
H10L H 1.2751 0.1127 0.0759 0.031 Uiso 1 1 calc R
C110 C 1.2353(3) -0.0291(3) 0.00277(17) 0.0286(8) Uani 1 1 d .
H11A H 1.2918 -0.0649 0.0268 0.034 Uiso 1 1 calc R
H11B H 1.1529 -0.0764 -0.0194 0.034 Uiso 1 1 calc R
C111 C 1.3161(3) -0.0010(3) -0.05112(17) 0.0277(8) Uani 1 1 d .
H11C H 1.3981 0.0467 -0.0288 0.033 Uiso 1 1 calc R
H11D H 1.2592 0.0346 -0.0751 0.033 Uiso 1 1 calc R
C112 C 1.3601(3) -0.0947(3) -0.10266(17) 0.0283(8) Uani 1 1 d .
H11E H 1.2780 -0.1419 -0.1256 0.034 Uiso 1 1 calc R
H11F H 1.4158 -0.1310 -0.0786 0.034 Uiso 1 1 calc R
C113 C 1.4430(3) -0.0656(3) -0.15593(18) 0.0292(8) Uani 1 1 d .
H11G H 1.3864 -0.0306 -0.1806 0.035 Uiso 1 1 calc R
H11H H 1.5239 -0.0171 -0.1329 0.035 Uiso 1 1 calc R
C114 C 1.4900(3) -0.1582(3) -0.20655(18) 0.0311(8) Uani 1 1 d .
H11I H 1.4092 -0.2067 -0.2297 0.037 Uiso 1 1 calc R
H11J H 1.5466 -0.1933 -0.1820 0.037 Uiso 1 1 calc R
C115 C 1.5728(4) -0.1281(3) -0.25943(19) 0.0401(10) Uani 1 1 d .
H11K H 1.5999 -0.1893 -0.2900 0.060 Uiso 1 1 calc R
H11L H 1.6540 -0.0813 -0.2369 0.060 Uiso 1 1 calc R
H11M H 1.5166 -0.0949 -0.2847 0.060 Uiso 1 1 calc R
C201 C 0.1380(3) 0.3937(3) 0.59168(17) 0.0264(8) Uani 1 1 d .
H201 H 0.1988 0.4535 0.5968 0.032 Uiso 1 1 calc R
C202 C 0.0424(3) 0.2365(3) 0.55898(18) 0.0298(8) Uani 1 1 d .
H202 H 0.0254 0.1657 0.5366 0.036 Uiso 1 1 calc R
C203 C -0.0377(3) 0.2904(3) 0.60290(18) 0.0309(8) Uani 1 1 d .
H203 H -0.1190 0.2640 0.6162 0.037 Uiso 1 1 calc R
C204 C -0.0291(4) 0.4819(3) 0.66794(19) 0.0343(9) Uani 1 1 d .
H20A H -0.0935 0.5074 0.6406 0.041 Uiso 1 1 calc R
H20B H 0.0478 0.5364 0.6871 0.041 Uiso 1 1 calc R
C205 C -0.1011(3) 0.4585(3) 0.72513(18) 0.0299(8) Uani 1 1 d .
H20C H -0.0389 0.4283 0.7506 0.036 Uiso 1 1 calc R
H20D H -0.1820 0.4077 0.7060 0.036 Uiso 1 1 calc R
C206 C -0.1457(4) 0.5550(3) 0.77332(18) 0.0305(8) Uani 1 1 d .
H20E H -0.2049 0.5868 0.7476 0.037 Uiso 1 1 calc R
H20F H -0.0644 0.6046 0.7940 0.037 Uiso 1 1 calc R
C207 C -0.2236(4) 0.5295(3) 0.82924(18) 0.0299(8) Uani 1 1 d .
H20G H -0.3063 0.4817 0.8083 0.036 Uiso 1 1 calc R
H20H H -0.1655 0.4947 0.8532 0.036 Uiso 1 1 calc R
C208 C -0.2652(3) 0.6237(3) 0.88032(17) 0.0288(8) Uani 1 1 d .
H20I H -0.3231 0.6588 0.8564 0.035 Uiso 1 1 calc R
H20J H -0.1826 0.6714 0.9016 0.035 Uiso 1 1 calc R
C209 C -0.3435(3) 0.5971(3) 0.93561(18) 0.0291(8) Uani 1 1 d .
H20K H -0.4262 0.5494 0.9142 0.035 Uiso 1 1 calc R
H20L H -0.2856 0.5616 0.9593 0.035 Uiso 1 1 calc R
C210 C -0.3855(3) 0.6905(3) 0.98726(18) 0.0296(8) Uani 1 1 d .
H21A H -0.4428 0.7263 0.9637 0.036 Uiso 1 1 calc R
H21B H -0.3028 0.7378 1.0091 0.036 Uiso 1 1 calc R
C211 C -0.4646(3) 0.6627(3) 1.04170(17) 0.0293(8) Uani 1 1 d .
H21C H -0.4072 0.6272 1.0655 0.035 Uiso 1 1 calc R
H21D H -0.5470 0.6150 1.0199 0.035 Uiso 1 1 calc R
C212 C -0.5074(3) 0.7568(3) 1.09336(18) 0.0285(8) Uani 1 1 d .
H21E H -0.4249 0.8040 1.1156 0.034 Uiso 1 1 calc R
H21F H -0.5638 0.7928 1.0694 0.034 Uiso 1 1 calc R
C213 C -0.5884(3) 0.7292(3) 1.14750(18) 0.0295(8) Uani 1 1 d .
H21G H -0.6698 0.6807 1.1253 0.035 Uiso 1 1 calc R
H21H H -0.5312 0.6948 1.1722 0.035 Uiso 1 1 calc R
C214 C -0.6339(4) 0.8232(3) 1.19790(19) 0.0326(8) Uani 1 1 d .
H21I H -0.6901 0.8583 1.1732 0.039 Uiso 1 1 calc R
H21J H -0.5526 0.8713 1.2208 0.039 Uiso 1 1 calc R
C215 C -0.7170(4) 0.7941(4) 1.25122(19) 0.0406(10) Uani 1 1 d .
H21K H -0.7434 0.8556 1.2816 0.061 Uiso 1 1 calc R
H21L H -0.6610 0.7608 1.2766 0.061 Uiso 1 1 calc R
H21M H -0.7986 0.7475 1.2289 0.061 Uiso 1 1 calc R
C301 C 0.5888(3) -0.0433(3) 0.37882(18) 0.0287(8) Uani 1 1 d .
H301 H 0.5041 -0.0762 0.3549 0.034 Uiso 1 1 calc R
C302 C 0.7430(3) 0.0648(3) 0.44980(18) 0.0313(8) Uani 1 1 d .
H302 H 0.7849 0.1221 0.4850 0.038 Uiso 1 1 calc R
C303 C 0.8103(3) -0.0082(3) 0.41227(18) 0.0296(8) Uani 1 1 d .
H303 H 0.9053 -0.0112 0.4164 0.035 Uiso 1 1 calc R
C304 C 0.7351(4) -0.1705(3) 0.31319(18) 0.0305(8) Uani 1 1 d .
H30A H 0.6466 -0.2105 0.2923 0.037 Uiso 1 1 calc R
H30B H 0.7871 -0.2133 0.3334 0.037 Uiso 1 1 calc R
C305 C 0.8491(3) -0.2382(3) 0.20534(18) 0.0289(8) Uani 1 1 d .
H30C H 0.7639 -0.2829 0.1844 0.035 Uiso 1 1 calc R
H30D H 0.9053 -0.2765 0.2276 0.035 Uiso 1 1 calc R
C306 C 0.8147(4) -0.1426(3) 0.25852(18) 0.0303(8) Uani 1 1 d .
H30E H 0.7596 -0.1038 0.2362 0.036 Uiso 1 1 calc R
H30F H 0.9000 -0.0984 0.2800 0.036 Uiso 1 1 calc R
C307 C 0.9272(4) -0.2108(3) 0.14983(18) 0.0303(8) Uani 1 1 d .
H30G H 0.8693 -0.1748 0.1266 0.036 Uiso 1 1 calc R
H30H H 1.0103 -0.1636 0.1712 0.036 Uiso 1 1 calc R
C308 C 0.9681(3) -0.3044(3) 0.09759(18) 0.0284(8) Uani 1 1 d .
H30I H 0.8851 -0.3514 0.0759 0.034 Uiso 1 1 calc R
H30J H 1.0255 -0.3408 0.1208 0.034 Uiso 1 1 calc R
C309 C 1.0471(3) -0.2760(3) 0.04282(18) 0.0293(8) Uani 1 1 d .
H30K H 0.9892 -0.2406 0.0191 0.035 Uiso 1 1 calc R
H30L H 1.1293 -0.2281 0.0646 0.035 Uiso 1 1 calc R
C310 C 1.0903(3) -0.3698(3) -0.00894(18) 0.0286(8) Uani 1 1 d .
H31A H 1.0081 -0.4177 -0.0308 0.034 Uiso 1 1 calc R
H31B H 1.1481 -0.4052 0.0147 0.034 Uiso 1 1 calc R
C311 C 1.1693(3) -0.3410(3) -0.06337(18) 0.0300(8) Uani 1 1 d .
H31C H 1.2513 -0.2931 -0.0413 0.036 Uiso 1 1 calc R
H31D H 1.1113 -0.3055 -0.0869 0.036 Uiso 1 1 calc R
C312 C 1.2132(3) -0.4341(3) -0.11559(18) 0.0296(8) Uani 1 1 d .
H31E H 1.1313 -0.4820 -0.1378 0.035 Uiso 1 1 calc R
H31F H 1.2711 -0.4698 -0.0922 0.035 Uiso 1 1 calc R
C313 C 1.2925(4) -0.4041(3) -0.16972(18) 0.0306(8) Uani 1 1 d .
H31G H 1.2345 -0.3682 -0.1930 0.037 Uiso 1 1 calc R
H31H H 1.3743 -0.3560 -0.1474 0.037 Uiso 1 1 calc R
C314 C 1.3372(4) -0.4961(3) -0.22226(19) 0.0349(9) Uani 1 1 d .
H31I H 1.2556 -0.5436 -0.2455 0.042 Uiso 1 1 calc R
H31J H 1.3943 -0.5327 -0.1992 0.042 Uiso 1 1 calc R
C315 C 1.4183(4) -0.4633(4) -0.2748(2) 0.0431(10) Uani 1 1 d .
H31K H 1.4442 -0.5236 -0.3067 0.065 Uiso 1 1 calc R
H31L H 1.5002 -0.4174 -0.2521 0.065 Uiso 1 1 calc R
H31M H 1.3616 -0.4283 -0.2984 0.065 Uiso 1 1 calc R
N101 N 0.7262(3) 0.3641(2) 0.44394(14) 0.0252(6) Uani 1 1 d .
N102 N 0.8415(2) 0.2562(2) 0.37430(14) 0.0237(6) Uani 1 1 d .
N201 N 0.1535(3) 0.3021(2) 0.55213(14) 0.0268(7) Uani 1 1 d .
N202 N 0.0228(3) 0.3913(2) 0.62429(14) 0.0262(7) Uani 1 1 d .
N301 N 0.6044(3) 0.0440(2) 0.42959(14) 0.0269(7) Uani 1 1 d .
N302 N 0.7115(3) -0.0784(2) 0.36615(14) 0.0253(6) Uani 1 1 d .
Cu1 Cu 0.57118(4) 0.41916(4) 0.49739(2) 0.03631(13) Uani 1 1 d .
Cu2 Cu 0.30224(4) 0.26721(4) 0.49038(2) 0.03626(13) Uani 1 1 d .
Cu3 Cu 0.45871(4) 0.12688(4) 0.46643(2) 0.03274(12) Uani 1 1 d .
I1 I 0.344460(19) 0.396292(19) 0.414864(11) 0.02676(7) Uani 1 1 d .
I2 I 0.53752(2) 0.281978(19) 0.573229(11) 0.02805(7) Uani 1 1 d .
I3 I 0.21621(2) 0.07650(2) 0.403882(12) 0.03451(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'
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'
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
N101 C101 N102 111.5(3) . .
N101 C101 H101 124.2 . .
N102 C101 H101 124.2 . .
C103 C102 N101 109.4(3) . .
C103 C102 H102 125.3 . .
N101 C102 H102 125.3 . .
C102 C103 N102 106.7(3) . .
C102 C103 H103 126.6 . .
N102 C103 H103 126.6 . .
N102 C104 C105 112.8(3) . .
N102 C104 H10A 109.0 . .
C105 C104 H10A 109.0 . .
N102 C104 H10B 109.0 . .
C105 C104 H10B 109.0 . .
H10A C104 H10B 107.8 . .
C106 C105 C104 110.5(3) . .
C106 C105 H10C 109.5 . .
C104 C105 H10C 109.5 . .
C106 C105 H10D 109.5 . .
C104 C105 H10D 109.5 . .
H10C C105 H10D 108.1 . .
C105 C106 C107 112.5(3) . .
C105 C106 H10E 109.1 . .
C107 C106 H10E 109.1 . .
C105 C106 H10F 109.1 . .
C107 C106 H10F 109.1 . .
H10E C106 H10F 107.8 . .
C108 C107 C106 112.8(3) . .
C108 C107 H10G 109.0 . .
C106 C107 H10G 109.0 . .
C108 C107 H10H 109.0 . .
C106 C107 H10H 109.0 . .
H10G C107 H10H 107.8 . .
C109 C108 C107 113.2(3) . .
C109 C108 H10I 108.9 . .
C107 C108 H10I 108.9 . .
C109 C108 H10J 108.9 . .
C107 C108 H10J 108.9 . .
H10I C108 H10J 107.7 . .
C110 C109 C108 113.3(3) . .
C110 C109 H10K 108.9 . .
C108 C109 H10K 108.9 . .
C110 C109 H10L 108.9 . .
C108 C109 H10L 108.9 . .
H10K C109 H10L 107.7 . .
C111 C110 C109 112.9(3) . .
C111 C110 H11A 109.0 . .
C109 C110 H11A 109.0 . .
C111 C110 H11B 109.0 . .
C109 C110 H11B 109.0 . .
H11A C110 H11B 107.8 . .
C110 C111 C112 113.4(3) . .
C110 C111 H11C 108.9 . .
C112 C111 H11C 108.9 . .
C110 C111 H11D 108.9 . .
C112 C111 H11D 108.9 . .
H11C C111 H11D 107.7 . .
C111 C112 C113 113.1(3) . .
C111 C112 H11E 109.0 . .
C113 C112 H11E 109.0 . .
C111 C112 H11F 109.0 . .
C113 C112 H11F 109.0 . .
H11E C112 H11F 107.8 . .
C114 C113 C112 113.4(3) . .
C114 C113 H11G 108.9 . .
C112 C113 H11G 108.9 . .
C114 C113 H11H 108.9 . .
C112 C113 H11H 108.9 . .
H11G C113 H11H 107.7 . .
C113 C114 C115 112.9(3) . .
C113 C114 H11I 109.0 . .
C115 C114 H11I 109.0 . .
C113 C114 H11J 109.0 . .
C115 C114 H11J 109.0 . .
H11I C114 H11J 107.8 . .
C114 C115 H11K 109.5 . .
C114 C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
C114 C115 H11M 109.5 . .
H11K C115 H11M 109.5 . .
H11L C115 H11M 109.5 . .
N201 C201 N202 111.9(3) . .
N201 C201 H201 124.1 . .
N202 C201 H201 124.1 . .
C203 C202 N201 109.6(4) . .
C203 C202 H202 125.2 . .
N201 C202 H202 125.2 . .
C202 C203 N202 107.0(3) . .
C202 C203 H203 126.5 . .
N202 C203 H203 126.5 . .
N202 C204 C205 112.6(3) . .
N202 C204 H20A 109.1 . .
C205 C204 H20A 109.1 . .
N202 C204 H20B 109.1 . .
C205 C204 H20B 109.1 . .
H20A C204 H20B 107.8 . .
C204 C205 C206 112.3(3) . .
C204 C205 H20C 109.1 . .
C206 C205 H20C 109.1 . .
C204 C205 H20D 109.1 . .
C206 C205 H20D 109.1 . .
H20C C205 H20D 107.9 . .
C205 C206 C207 111.8(3) . .
C205 C206 H20E 109.3 . .
C207 C206 H20E 109.3 . .
C205 C206 H20F 109.3 . .
C207 C206 H20F 109.3 . .
H20E C206 H20F 107.9 . .
C208 C207 C206 113.9(3) . .
C208 C207 H20G 108.8 . .
C206 C207 H20G 108.8 . .
C208 C207 H20H 108.8 . .
C206 C207 H20H 108.8 . .
H20G C207 H20H 107.7 . .
C207 C208 C209 113.3(3) . .
C207 C208 H20I 108.9 . .
C209 C208 H20I 108.9 . .
C207 C208 H20J 108.9 . .
C209 C208 H20J 108.9 . .
H20I C208 H20J 107.7 . .
C210 C209 C208 114.0(3) . .
C210 C209 H20K 108.8 . .
C208 C209 H20K 108.8 . .
C210 C209 H20L 108.8 . .
C208 C209 H20L 108.8 . .
H20K C209 H20L 107.6 . .
C209 C210 C211 113.4(3) . .
C209 C210 H21A 108.9 . .
C211 C210 H21A 108.9 . .
C209 C210 H21B 108.9 . .
C211 C210 H21B 108.9 . .
H21A C210 H21B 107.7 . .
C210 C211 C212 113.3(3) . .
C210 C211 H21C 108.9 . .
C212 C211 H21C 108.9 . .
C210 C211 H21D 108.9 . .
C212 C211 H21D 108.9 . .
H21C C211 H21D 107.7 . .
C213 C212 C211 113.5(3) . .
C213 C212 H21E 108.9 . .
C211 C212 H21E 108.9 . .
C213 C212 H21F 108.9 . .
C211 C212 H21F 108.9 . .
H21E C212 H21F 107.7 . .
C214 C213 C212 113.2(3) . .
C214 C213 H21G 108.9 . .
C212 C213 H21G 108.9 . .
C214 C213 H21H 108.9 . .
C212 C213 H21H 108.9 . .
H21G C213 H21H 107.7 . .
C213 C214 C215 112.6(3) . .
C213 C214 H21I 109.1 . .
C215 C214 H21I 109.1 . .
C213 C214 H21J 109.1 . .
C215 C214 H21J 109.1 . .
H21I C214 H21J 107.8 . .
C214 C215 H21K 109.5 . .
C214 C215 H21L 109.5 . .
H21K C215 H21L 109.5 . .
C214 C215 H21M 109.5 . .
H21K C215 H21M 109.5 . .
H21L C215 H21M 109.5 . .
N301 C301 N302 111.3(3) . .
N301 C301 H301 124.4 . .
N302 C301 H301 124.4 . .
C303 C302 N301 110.7(3) . .
C303 C302 H302 124.6 . .
N301 C302 H302 124.7 . .
C302 C303 N302 106.4(3) . .
C302 C303 H303 126.8 . .
N302 C303 H303 126.8 . .
N302 C304 C306 111.7(3) . .
N302 C304 H30A 109.3 . .
C306 C304 H30A 109.3 . .
N302 C304 H30B 109.3 . .
C306 C304 H30B 109.3 . .
H30A C304 H30B 107.9 . .
C306 C305 C307 112.5(3) . .
C306 C305 H30C 109.1 . .
C307 C305 H30C 109.1 . .
C306 C305 H30D 109.1 . .
C307 C305 H30D 109.1 . .
H30C C305 H30D 107.8 . .
C305 C306 C304 112.3(3) . .
C305 C306 H30E 109.1 . .
C304 C306 H30E 109.1 . .
C305 C306 H30F 109.1 . .
C304 C306 H30F 109.1 . .
H30E C306 H30F 107.9 . .
C308 C307 C305 113.7(3) . .
C308 C307 H30G 108.8 . .
C305 C307 H30G 108.8 . .
C308 C307 H30H 108.8 . .
C305 C307 H30H 108.8 . .
H30G C307 H30H 107.7 . .
C307 C308 C309 113.2(3) . .
C307 C308 H30I 108.9 . .
C309 C308 H30I 108.9 . .
C307 C308 H30J 108.9 . .
C309 C308 H30J 108.9 . .
H30I C308 H30J 107.7 . .
C310 C309 C308 113.2(3) . .
C310 C309 H30K 108.9 . .
C308 C309 H30K 108.9 . .
C310 C309 H30L 108.9 . .
C308 C309 H30L 108.9 . .
H30K C309 H30L 107.7 . .
C309 C310 C311 113.0(3) . .
C309 C310 H31A 109.0 . .
C311 C310 H31A 109.0 . .
C309 C310 H31B 109.0 . .
C311 C310 H31B 109.0 . .
H31A C310 H31B 107.8 . .
C310 C311 C312 113.7(3) . .
C310 C311 H31C 108.8 . .
C312 C311 H31C 108.8 . .
C310 C311 H31D 108.8 . .
C312 C311 H31D 108.8 . .
H31C C311 H31D 107.7 . .
C311 C312 C313 113.1(3) . .
C311 C312 H31E 109.0 . .
C313 C312 H31E 109.0 . .
C311 C312 H31F 109.0 . .
C313 C312 H31F 109.0 . .
H31E C312 H31F 107.8 . .
C314 C313 C312 113.8(3) . .
C314 C313 H31G 108.8 . .
C312 C313 H31G 108.8 . .
C314 C313 H31H 108.8 . .
C312 C313 H31H 108.8 . .
H31G C313 H31H 107.7 . .
C313 C314 C315 112.4(3) . .
C313 C314 H31I 109.1 . .
C315 C314 H31I 109.1 . .
C313 C314 H31J 109.1 . .
C315 C314 H31J 109.1 . .
H31I C314 H31J 107.9 . .
C314 C315 H31K 109.5 . .
C314 C315 H31L 109.5 . .
H31K C315 H31L 109.5 . .
C314 C315 H31M 109.5 . .
H31K C315 H31M 109.5 . .
H31L C315 H31M 109.5 . .
C101 N101 C102 105.6(3) . .
C101 N101 Cu1 127.1(2) . .
C102 N101 Cu1 126.0(2) . .
C103 N102 C101 106.7(3) . .
C103 N102 C104 126.6(3) . .
C101 N102 C104 126.6(3) . .
C201 N201 C202 105.5(3) . .
C201 N201 Cu2 126.8(2) . .
C202 N201 Cu2 127.6(3) . .
C201 N202 C203 106.0(3) . .
C201 N202 C204 125.2(3) . .
C203 N202 C204 128.6(3) . .
C301 N301 C302 105.3(3) . .
C301 N301 Cu3 127.1(2) . .
C302 N301 Cu3 127.6(2) . .
C301 N302 C303 106.3(3) . .
C301 N302 C304 126.8(3) . .
C303 N302 C304 126.9(3) . .
N101 Cu1 I1 110.00(9) . .
N101 Cu1 I1 110.80(9) . 2_666
I1 Cu1 I1 118.46(2) . 2_666
N101 Cu1 Cu1 132.95(10) . 2_666
I1 Cu1 Cu1 59.48(2) . 2_666
I1 Cu1 Cu1 58.98(3) 2_666 2_666
N101 Cu1 I2 100.61(9) . .
I1 Cu1 I2 108.95(2) . .
I1 Cu1 I2 106.44(3) 2_666 .
Cu1 Cu1 I2 126.43(3) 2_666 .
N201 Cu2 Cu3 134.20(9) . .
N201 Cu2 I1 113.62(9) . .
Cu3 Cu2 I1 112.18(3) . .
N201 Cu2 I3 106.51(9) . .
Cu3 Cu2 I3 58.16(3) . .
I1 Cu2 I3 107.26(3) . .
N201 Cu2 I2 105.72(9) . .
Cu3 Cu2 I2 58.73(2) . .
I1 Cu2 I2 108.89(2) . .
I3 Cu2 I2 115.00(2) . .
N301 Cu3 Cu2 161.50(10) . .
N301 Cu3 I3 118.15(9) . .
Cu2 Cu3 I3 64.34(3) . .
N301 Cu3 I2 115.46(9) . .
Cu2 Cu3 I2 64.41(3) . .
I3 Cu3 I2 126.352(19) . .
Cu1 I1 Cu1 61.54(2) . 2_666
Cu1 I1 Cu2 72.36(2) . .
Cu1 I1 Cu2 105.59(3) 2_666 .
Cu3 I2 Cu2 56.862(19) . .
Cu3 I2 Cu1 92.45(3) . .
Cu2 I2 Cu1 69.72(2) . .
Cu3 I3 Cu2 57.504(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C101 N101 1.305(4) .
C101 N102 1.353(4) .
C101 H101 0.9300 .
C102 C103 1.350(5) .
C102 N101 1.373(4) .
C102 H102 0.9300 .
C103 N102 1.357(4) .
C103 H103 0.9300 .
C104 N102 1.464(4) .
C104 C105 1.526(5) .
C104 H10A 0.9700 .
C104 H10B 0.9700 .
C105 C106 1.526(5) .
C105 H10C 0.9700 .
C105 H10D 0.9700 .
C106 C107 1.530(4) .
C106 H10E 0.9700 .
C106 H10F 0.9700 .
C107 C108 1.524(5) .
C107 H10G 0.9700 .
C107 H10H 0.9700 .
C108 C109 1.524(4) .
C108 H10I 0.9700 .
C108 H10J 0.9700 .
C109 C110 1.523(5) .
C109 H10K 0.9700 .
C109 H10L 0.9700 .
C110 C111 1.523(4) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.526(5) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 C113 1.529(5) .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C113 C114 1.520(5) .
C113 H11G 0.9700 .
C113 H11H 0.9700 .
C114 C115 1.528(5) .
C114 H11I 0.9700 .
C114 H11J 0.9700 .
C115 H11K 0.9600 .
C115 H11L 0.9600 .
C115 H11M 0.9600 .
C201 N201 1.306(5) .
C201 N202 1.354(4) .
C201 H201 0.9300 .
C202 C203 1.343(5) .
C202 N201 1.373(5) .
C202 H202 0.9300 .
C203 N202 1.367(5) .
C203 H203 0.9300 .
C204 N202 1.461(4) .
C204 C205 1.511(5) .
C204 H20A 0.9700 .
C204 H20B 0.9700 .
C205 C206 1.523(5) .
C205 H20C 0.9700 .
C205 H20D 0.9700 .
C206 C207 1.529(5) .
C206 H20E 0.9700 .
C206 H20F 0.9700 .
C207 C208 1.516(5) .
C207 H20G 0.9700 .
C207 H20H 0.9700 .
C208 C209 1.526(4) .
C208 H20I 0.9700 .
C208 H20J 0.9700 .
C209 C210 1.516(5) .
C209 H20K 0.9700 .
C209 H20L 0.9700 .
C210 C211 1.522(5) .
C210 H21A 0.9700 .
C210 H21B 0.9700 .
C211 C212 1.526(5) .
C211 H21C 0.9700 .
C211 H21D 0.9700 .
C212 C213 1.525(4) .
C212 H21E 0.9700 .
C212 H21F 0.9700 .
C213 C214 1.523(5) .
C213 H21G 0.9700 .
C213 H21H 0.9700 .
C214 C215 1.531(5) .
C214 H21I 0.9700 .
C214 H21J 0.9700 .
C215 H21K 0.9600 .
C215 H21L 0.9600 .
C215 H21M 0.9600 .
C301 N301 1.322(5) .
C301 N302 1.348(4) .
C301 H301 0.9300 .
C302 C303 1.332(5) .
C302 N301 1.362(4) .
C302 H302 0.9300 .
C303 N302 1.378(4) .
C303 H303 0.9300 .
C304 N302 1.454(5) .
C304 C306 1.529(5) .
C304 H30A 0.9700 .
C304 H30B 0.9700 .
C305 C306 1.522(5) .
C305 C307 1.533(5) .
C305 H30C 0.9700 .
C305 H30D 0.9700 .
C306 H30E 0.9700 .
C306 H30F 0.9700 .
C307 C308 1.519(5) .
C307 H30G 0.9700 .
C307 H30H 0.9700 .
C308 C309 1.531(4) .
C308 H30I 0.9700 .
C308 H30J 0.9700 .
C309 C310 1.525(5) .
C309 H30K 0.9700 .
C309 H30L 0.9700 .
C310 C311 1.526(4) .
C310 H31A 0.9700 .
C310 H31B 0.9700 .
C311 C312 1.526(5) .
C311 H31C 0.9700 .
C311 H31D 0.9700 .
C312 C313 1.530(5) .
C312 H31E 0.9700 .
C312 H31F 0.9700 .
C313 C314 1.524(5) .
C313 H31G 0.9700 .
C313 H31H 0.9700 .
C314 C315 1.528(5) .
C314 H31I 0.9700 .
C314 H31J 0.9700 .
C315 H31K 0.9600 .
C315 H31L 0.9600 .
C315 H31M 0.9600 .
N101 Cu1 2.014(3) .
N201 Cu2 2.004(3) .
N301 Cu3 1.962(3) .
Cu1 I1 2.6270(11) .
Cu1 I1 2.6405(9) 2_666
Cu1 Cu1 2.6949(13) 2_666
Cu1 I2 2.7709(9) .
Cu2 Cu3 2.5214(10) .
Cu2 I1 2.6851(8) .
Cu2 I3 2.6945(9) .
Cu2 I2 2.7158(11) .
Cu3 I3 2.5396(12) .
Cu3 I2 2.5736(8) .
I1 Cu1 2.6405(9) 2_666
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
N101 C102 C103 N102 0.2(4) . .
N102 C104 C105 C106 174.6(3) . .
C104 C105 C106 C107 178.3(3) . .
C105 C106 C107 C108 179.0(3) . .
C106 C107 C108 C109 179.5(3) . .
C107 C108 C109 C110 178.8(3) . .
C108 C109 C110 C111 -179.6(3) . .
C109 C110 C111 C112 179.7(3) . .
C110 C111 C112 C113 -179.1(3) . .
C111 C112 C113 C114 178.7(3) . .
C112 C113 C114 C115 -179.9(3) . .
N201 C202 C203 N202 0.0(4) . .
N202 C204 C205 C206 175.9(3) . .
C204 C205 C206 C207 177.7(3) . .
C205 C206 C207 C208 177.6(3) . .
C206 C207 C208 C209 179.7(3) . .
C207 C208 C209 C210 179.8(3) . .
C208 C209 C210 C211 179.4(3) . .
C209 C210 C211 C212 -179.7(3) . .
C210 C211 C212 C213 179.2(3) . .
C211 C212 C213 C214 -178.6(3) . .
C212 C213 C214 C215 179.1(3) . .
N301 C302 C303 N302 0.1(4) . .
C307 C305 C306 C304 179.2(3) . .
N302 C304 C306 C305 176.0(3) . .
C306 C305 C307 C308 177.7(3) . .
C305 C307 C308 C309 -179.5(3) . .
C307 C308 C309 C310 179.0(3) . .
C308 C309 C310 C311 -179.9(3) . .
C309 C310 C311 C312 -180.0(3) . .
C310 C311 C312 C313 -179.9(3) . .
C311 C312 C313 C314 180.0(3) . .
C312 C313 C314 C315 -179.0(3) . .
N102 C101 N101 C102 0.0(4) . .
N102 C101 N101 Cu1 -167.5(2) . .
C103 C102 N101 C101 -0.1(4) . .
C103 C102 N101 Cu1 167.5(3) . .
C102 C103 N102 C101 -0.1(4) . .
C102 C103 N102 C104 -176.6(3) . .
N101 C101 N102 C103 0.1(4) . .
N101 C101 N102 C104 176.6(3) . .
C105 C104 N102 C103 -66.9(5) . .
C105 C104 N102 C101 117.3(4) . .
N202 C201 N201 C202 0.3(4) . .
N202 C201 N201 Cu2 177.0(2) . .
C203 C202 N201 C201 -0.2(4) . .
C203 C202 N201 Cu2 -176.8(2) . .
N201 C201 N202 C203 -0.3(4) . .
N201 C201 N202 C204 -175.1(3) . .
C202 C203 N202 C201 0.2(4) . .
C202 C203 N202 C204 174.7(3) . .
C205 C204 N202 C201 -147.9(3) . .
C205 C204 N202 C203 38.6(5) . .
N302 C301 N301 C302 0.0(4) . .
N302 C301 N301 Cu3 178.9(2) . .
C303 C302 N301 C301 -0.1(4) . .
C303 C302 N301 Cu3 -179.0(3) . .
N301 C301 N302 C303 0.1(4) . .
N301 C301 N302 C304 -178.4(3) . .
C302 C303 N302 C301 -0.1(4) . .
C302 C303 N302 C304 178.4(3) . .
C306 C304 N302 C301 111.6(4) . .
C306 C304 N302 C303 -66.6(5) . .
C101 N101 Cu1 I1 -34.4(3) . .
C102 N101 Cu1 I1 160.5(3) . .
C101 N101 Cu1 I1 -167.3(3) . 2_666
C102 N101 Cu1 I1 27.6(3) . 2_666
C101 N101 Cu1 Cu1 -100.9(3) . 2_666
C102 N101 Cu1 Cu1 94.1(3) . 2_666
C101 N101 Cu1 I2 80.4(3) . .
C102 N101 Cu1 I2 -84.6(3) . .
C201 N201 Cu2 Cu3 134.2(3) . .
C202 N201 Cu2 Cu3 -49.9(3) . .
C201 N201 Cu2 I1 -46.5(3) . .
C202 N201 Cu2 I1 129.4(3) . .
C201 N201 Cu2 I3 -164.4(3) . .
C202 N201 Cu2 I3 11.5(3) . .
C201 N201 Cu2 I2 72.8(3) . .
C202 N201 Cu2 I2 -111.3(3) . .
C301 N301 Cu3 Cu2 -100.5(4) . .
C302 N301 Cu3 Cu2 78.2(4) . .
C301 N301 Cu3 I3 -7.5(4) . .
C302 N301 Cu3 I3 171.2(3) . .
C301 N301 Cu3 I2 174.4(3) . .
C302 N301 Cu3 I2 -6.9(3) . .
N201 Cu2 Cu3 N301 -175.5(3) . .
I1 Cu2 Cu3 N301 5.2(3) . .
I3 Cu2 Cu3 N301 102.3(3) . .
I2 Cu2 Cu3 N301 -94.1(3) . .
N201 Cu2 Cu3 I3 82.12(12) . .
I1 Cu2 Cu3 I3 -97.12(3) . .
I2 Cu2 Cu3 I3 163.588(19) . .
N201 Cu2 Cu3 I2 -81.47(12) . .
I1 Cu2 Cu3 I2 99.29(3) . .
I3 Cu2 Cu3 I2 -163.588(19) . .
N101 Cu1 I1 Cu1 -128.84(10) . 2_666
I1 Cu1 I1 Cu1 0.0 2_666 2_666
I2 Cu1 I1 Cu1 121.76(3) . 2_666
N101 Cu1 I1 Cu2 111.62(10) . .
I1 Cu1 I1 Cu2 -119.54(3) 2_666 .
Cu1 Cu1 I1 Cu2 -119.54(3) 2_666 .
I2 Cu1 I1 Cu2 2.221(15) . .
N201 Cu2 I1 Cu1 115.27(10) . .
Cu3 Cu2 I1 Cu1 -65.33(4) . .
I3 Cu2 I1 Cu1 -127.300(19) . .
I2 Cu2 I1 Cu1 -2.265(16) . .
N201 Cu2 I1 Cu1 62.70(9) . 2_666
Cu3 Cu2 I1 Cu1 -117.89(3) . 2_666
I3 Cu2 I1 Cu1 -179.866(13) . 2_666
I2 Cu2 I1 Cu1 -54.83(2) . 2_666
N301 Cu3 I2 Cu2 159.48(11) . .
I3 Cu3 I2 Cu2 -18.43(2) . .
N301 Cu3 I2 Cu1 95.72(10) . .
Cu2 Cu3 I2 Cu1 -63.75(2) . .
I3 Cu3 I2 Cu1 -82.19(3) . .
N201 Cu2 I2 Cu3 132.56(10) . .
I1 Cu2 I2 Cu3 -105.01(3) . .
I3 Cu2 I2 Cu3 15.358(18) . .
N201 Cu2 I2 Cu1 -120.25(10) . .
Cu3 Cu2 I2 Cu1 107.19(3) . .
I1 Cu2 I2 Cu1 2.182(15) . .
I3 Cu2 I2 Cu1 122.55(3) . .
N101 Cu1 I2 Cu3 -64.64(9) . .
I1 Cu1 I2 Cu3 50.963(19) . .
I1 Cu1 I2 Cu3 179.764(14) 2_666 .
Cu1 Cu1 I2 Cu3 116.51(4) 2_666 .
N101 Cu1 I2 Cu2 -117.84(9) . .
I1 Cu1 I2 Cu2 -2.231(15) . .
I1 Cu1 I2 Cu2 126.570(19) 2_666 .
Cu1 Cu1 I2 Cu2 63.31(4) 2_666 .
N301 Cu3 I3 Cu2 -159.42(11) . .
I2 Cu3 I3 Cu2 18.45(2) . .
N201 Cu2 I3 Cu3 -132.21(9) . .
I1 Cu2 I3 Cu3 105.81(2) . .
I2 Cu2 I3 Cu3 -15.454(18) . .
