#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507794.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_4507794
loop_
_publ_author_name
'Gee, William J.'
'Batten, Stuart R.'
_publ_section_title
;
 Cuprous Halide Complexes of a Variable Length Ligand: Helices, Cluster
 Chains, and Nets Containing Large Solvated Channels
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2335
_journal_paper_doi               10.1021/cg3018858
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C48 H72 Cu4 I4 N8 O8'
_chemical_formula_sum            'C48 H72 Cu4 I4 N8 O8'
_chemical_formula_weight         1650.90
_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                107.967(8)
_cell_angle_beta                 97.502(7)
_cell_angle_gamma                98.108(7)
_cell_formula_units_Z            2
_cell_length_a                   11.3584(13)
_cell_length_b                   14.054(2)
_cell_length_c                   19.535(3)
_cell_measurement_reflns_used    26701
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      1.11
_cell_volume                     2886.1(7)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Apex KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0488
_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)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                8549
_reflns_number_total             12328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018858_si_005.cif
_cod_data_source_block           4
_cod_original_cell_volume        2886.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507794
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
I4 I 0.66151(5) 0.25843(4) 0.41990(3) 0.01893(14) Uani 1 1 d .
I3 I 0.50362(5) 0.27116(4) 0.20691(3) 0.02062(14) Uani 1 1 d .
I2 I 0.32844(5) 0.01920(4) 0.27765(3) 0.01842(14) Uani 1 1 d .
I1 I 0.68835(5) 0.00577(4) 0.22358(3) 0.01868(14) Uani 1 1 d .
Cu1 Cu 0.56766(9) 0.06499(8) 0.33385(6) 0.0195(2) Uani 1 1 d .
Cu4 Cu 0.45033(9) 0.20766(8) 0.31782(6) 0.0210(2) Uani 1 1 d .
Cu3 Cu 0.67292(9) 0.20143(8) 0.27721(6) 0.0218(2) Uani 1 1 d .
Cu2 Cu 0.48054(9) 0.07367(8) 0.19492(6) 0.0202(2) Uani 1 1 d .
O7 O 0.0752(5) 0.2071(5) 0.6568(3) 0.0246(14) Uani 1 1 d .
N4 N 0.4028(6) -0.0146(5) 0.0914(4) 0.0194(16) Uani 1 1 d .
O8 O -0.0237(5) -0.0146(5) 0.5963(3) 0.0247(14) Uani 1 1 d .
N1 N 0.5884(6) -0.0220(5) 0.3995(4) 0.0142(14) Uani 1 1 d .
N3 N 0.3670(6) -0.3334(6) 0.0310(4) 0.0206(16) Uani 1 1 d .
N5 N 0.8311(6) 0.2906(6) 0.2749(4) 0.0228(17) Uani 1 1 d .
N8 N 0.0836(6) 0.2285(5) 0.4955(4) 0.0168(15) Uani 1 1 d .
N7 N 0.3536(6) 0.3046(5) 0.3780(4) 0.0199(16) Uani 1 1 d .
C39 C 0.2368(8) 0.4437(7) 0.4640(5) 0.025(2) Uani 1 1 d .
H39 H 0.1984 0.4910 0.4929 0.029 Uiso 1 1 calc R
C20 C 0.3741(7) -0.1152(7) 0.0732(5) 0.0213(19) Uani 1 1 d .
H20 H 0.3944 -0.1432 0.1094 0.026 Uiso 1 1 calc R
C22 C 0.2891(8) -0.1366(8) -0.0483(5) 0.029(2) Uani 1 1 d .
H22 H 0.2511 -0.1772 -0.0955 0.035 Uiso 1 1 calc R
C40 C 0.1865(8) 0.3407(7) 0.4383(5) 0.0214(19) Uani 1 1 d .
C19 C 0.2824(8) -0.2956(7) -0.0121(5) 0.030(2) Uani 1 1 d .
H19A H 0.2019 -0.3119 -0.0021 0.036 Uiso 1 1 calc R
H19B H 0.2803 -0.3299 -0.0637 0.036 Uiso 1 1 calc R
C44 C 0.1412(8) 0.2836(7) 0.5714(5) 0.023(2) Uani 1 1 d .
H44A H 0.0884 0.3272 0.5944 0.028 Uiso 1 1 calc R
H44B H 0.2156 0.3274 0.5719 0.028 Uiso 1 1 calc R
C42 C 0.0673(8) 0.3000(7) 0.4561(5) 0.024(2) Uani 1 1 d .
H42A H 0.0359 0.3562 0.4858 0.029 Uiso 1 1 calc R
H42B H 0.0090 0.2660 0.4111 0.029 Uiso 1 1 calc R
C24 C 0.3753(8) 0.0280(7) 0.0396(5) 0.0216(19) Uani 1 1 d .
H24 H 0.3948 0.0983 0.0513 0.026 Uiso 1 1 calc R
C38 C 0.3455(8) 0.4739(7) 0.4454(5) 0.025(2) Uani 1 1 d .
H38 H 0.3819 0.5425 0.4625 0.030 Uiso 1 1 calc R
C46 C 0.0897(8) 0.1383(7) 0.6961(5) 0.026(2) Uani 1 1 d .
H46A H 0.0930 0.1733 0.7478 0.032 Uiso 1 1 calc R
H46B H 0.1653 0.1149 0.6905 0.032 Uiso 1 1 calc R
C23 C 0.3177(8) -0.0330(8) -0.0318(5) 0.027(2) Uani 1 1 d .
H23 H 0.2991 -0.0034 -0.0674 0.033 Uiso 1 1 calc R
C45 C 0.1703(7) 0.2180(7) 0.6168(5) 0.024(2) Uani 1 1 d .
H45A H 0.1780 0.1516 0.5853 0.029 Uiso 1 1 calc R
H45B H 0.2465 0.2492 0.6505 0.029 Uiso 1 1 calc R
C47 C -0.0143(8) 0.0475(7) 0.6685(5) 0.028(2) Uani 1 1 d .
H47A H -0.0060 0.0062 0.6998 0.033 Uiso 1 1 calc R
H47B H -0.0893 0.0724 0.6733 0.033 Uiso 1 1 calc R
C41 C 0.2480(8) 0.2745(7) 0.3958(5) 0.0205(19) Uani 1 1 d .
H41 H 0.2144 0.2053 0.3785 0.025 Uiso 1 1 calc R
C21 C 0.3160(8) -0.1824(8) 0.0044(5) 0.025(2) Uani 1 1 d .
C43 C -0.0293(8) 0.1579(7) 0.4880(5) 0.0212(19) Uani 1 1 d .
H43A H -0.0938 0.1961 0.4969 0.025 Uiso 1 1 calc R
H43B H -0.0197 0.1248 0.5247 0.025 Uiso 1 1 calc R
C37 C 0.4000(8) 0.4044(7) 0.4024(5) 0.026(2) Uani 1 1 d .
H37 H 0.4721 0.4270 0.3895 0.031 Uiso 1 1 calc R
C3 C 0.6059(7) -0.1391(7) 0.4910(5) 0.0182(18) Uani 1 1 d .
H3 H 0.6098 -0.1778 0.5219 0.022 Uiso 1 1 calc R
C4 C 0.5490(7) -0.1830(7) 0.4182(5) 0.0191(18) Uani 1 1 d .
C5 C 0.5416(7) -0.1227(6) 0.3747(5) 0.0169(18) Uani 1 1 d .
H5 H 0.5027 -0.1527 0.3261 0.020 Uiso 1 1 calc R
C1 C 0.6460(7) 0.0205(7) 0.4691(5) 0.0183(18) Uani 1 1 d .
H1 H 0.6795 0.0898 0.4864 0.022 Uiso 1 1 calc R
O4 O 0.5873(5) -0.3821(5) 0.1021(3) 0.0212(13) Uani 1 1 d .
O1 O 0.1469(5) -0.3739(5) 0.2371(3) 0.0215(13) Uani 1 1 d .
O5 O 1.0977(6) -0.0615(5) 0.0858(4) 0.0343(17) Uani 1 1 d .
O3 O 0.1186(6) -0.4160(5) 0.0683(4) 0.0328(16) Uani 1 1 d .
N2 N 0.3997(6) -0.3270(5) 0.3249(4) 0.0169(15) Uani 1 1 d .
C9 C 0.0589(8) -0.3524(8) 0.1881(5) 0.026(2) Uani 1 1 d .
H9A H 0.0874 -0.2861 0.1845 0.031 Uiso 1 1 calc R
H9B H -0.0157 -0.3501 0.2072 0.031 Uiso 1 1 calc R
C6 C 0.5016(8) -0.2974(7) 0.3855(5) 0.0198(18) Uani 1 1 d .
H6A H 0.5668 -0.3304 0.3686 0.024 Uiso 1 1 calc R
H6B H 0.4772 -0.3222 0.4237 0.024 Uiso 1 1 calc R
C28 C 1.0347(8) 0.3082(7) 0.2521(4) 0.0194(18) Uani 1 1 d .
C8 C 0.1941(8) -0.2855(7) 0.3015(5) 0.023(2) Uani 1 1 d .
H8A H 0.1288 -0.2644 0.3263 0.028 Uiso 1 1 calc R
H8B H 0.2313 -0.2296 0.2874 0.028 Uiso 1 1 calc R
C18 C 0.3926(8) -0.4319(6) 0.2755(5) 0.0201(19) Uani 1 1 d .
H18A H 0.3095 -0.4601 0.2506 0.024 Uiso 1 1 calc R
H18B H 0.4160 -0.4735 0.3044 0.024 Uiso 1 1 calc R
C33 C 1.0527(8) 0.0297(7) 0.1166(6) 0.028(2) Uani 1 1 d .
H33A H 1.0480 0.0400 0.1676 0.034 Uiso 1 1 calc R
H33B H 0.9724 0.0248 0.0902 0.034 Uiso 1 1 calc R
C2 C 0.6574(7) -0.0352(7) 0.5165(5) 0.0203(19) Uani 1 1 d .
H2 H 0.6987 -0.0039 0.5645 0.024 Uiso 1 1 calc R
C10 C 0.0349(8) -0.4313(7) 0.1141(5) 0.026(2) Uani 1 1 d .
H10A H 0.0358 -0.4973 0.1198 0.031 Uiso 1 1 calc R
H10B H -0.0458 -0.4329 0.0896 0.031 Uiso 1 1 calc R
C32 C 1.1403(8) 0.1179(7) 0.1103(5) 0.025(2) Uani 1 1 d .
H32A H 1.2203 0.1222 0.1369 0.030 Uiso 1 1 calc R
H32B H 1.1455 0.1064 0.0594 0.030 Uiso 1 1 calc R
C34 C 1.0571(8) -0.1399(7) 0.1131(5) 0.027(2) Uani 1 1 d .
H34A H 1.0795 -0.1143 0.1661 0.032 Uiso 1 1 calc R
H34B H 1.0984 -0.1959 0.0951 0.032 Uiso 1 1 calc R
C11 C 0.2367(8) -0.4283(8) 0.0924(5) 0.031(2) Uani 1 1 d .
H11A H 0.2316 -0.4903 0.1047 0.037 Uiso 1 1 calc R
H11B H 0.2743 -0.3716 0.1363 0.037 Uiso 1 1 calc R
C13 C 0.4826(7) -0.3345(8) 0.0049(5) 0.027(2) Uani 1 1 d .
H13A H 0.4921 -0.2860 -0.0210 0.033 Uiso 1 1 calc R
H13B H 0.4804 -0.4017 -0.0295 0.033 Uiso 1 1 calc R
C29 C 0.9242(7) 0.2504(7) 0.2523(5) 0.0208(19) Uani 1 1 d .
H29 H 0.9152 0.1798 0.2357 0.025 Uiso 1 1 calc R
C7 C 0.2870(8) -0.3116(7) 0.3523(5) 0.024(2) Uani 1 1 d .
H7A H 0.3062 -0.2571 0.3992 0.029 Uiso 1 1 calc R
H7B H 0.2514 -0.3732 0.3604 0.029 Uiso 1 1 calc R
C12 C 0.3148(8) -0.4337(8) 0.0351(5) 0.028(2) Uani 1 1 d .
H12A H 0.3804 -0.4676 0.0452 0.034 Uiso 1 1 calc R
H12B H 0.2667 -0.4752 -0.0123 0.034 Uiso 1 1 calc R
C27 C 1.0474(8) 0.4125(7) 0.2779(5) 0.030(2) Uani 1 1 d .
H27 H 1.1201 0.4537 0.2796 0.036 Uiso 1 1 calc R
C48 C 0.0648(8) -0.0769(7) 0.5878(5) 0.028(2) Uani 1 1 d .
H48A H 0.0689 -0.1090 0.6252 0.033 Uiso 1 1 calc R
H48B H 0.1436 -0.0359 0.5928 0.033 Uiso 1 1 calc R
C14 C 0.5898(8) -0.3090(7) 0.0653(5) 0.027(2) Uani 1 1 d .
H14A H 0.6632 -0.3055 0.0451 0.032 Uiso 1 1 calc R
H14B H 0.5914 -0.2424 0.1004 0.032 Uiso 1 1 calc R
C26 C 0.9506(9) 0.4560(8) 0.3015(6) 0.040(3) Uani 1 1 d .
H26 H 0.9572 0.5264 0.3181 0.048 Uiso 1 1 calc R
C25 C 0.8433(9) 0.3918(7) 0.2997(6) 0.033(2) Uani 1 1 d .
H25 H 0.7789 0.4204 0.3163 0.040 Uiso 1 1 calc R
O6 O 0.8720(5) -0.2011(5) 0.0179(3) 0.0215(14) Uani 1 1 d .
O2 O 0.5961(5) -0.4174(5) 0.2525(3) 0.0252(15) Uani 1 1 d .
N6 N 1.0979(6) 0.2139(6) 0.1406(4) 0.0181(15) Uani 1 1 d .
C17 C 0.4727(7) -0.4369(7) 0.2190(5) 0.0195(19) Uani 1 1 d .
H17A H 0.4522 -0.5038 0.1818 0.023 Uiso 1 1 calc R
H17B H 0.4594 -0.3869 0.1954 0.023 Uiso 1 1 calc R
C31 C 1.1370(8) 0.2913(7) 0.1090(5) 0.0222(19) Uani 1 1 d .
H31A H 1.2234 0.2975 0.1099 0.027 Uiso 1 1 calc R
H31B H 1.1233 0.3563 0.1394 0.027 Uiso 1 1 calc R
C16 C 0.6755(8) -0.4333(8) 0.2009(5) 0.025(2) Uani 1 1 d .
H16A H 0.6475 -0.5009 0.1649 0.030 Uiso 1 1 calc R
H16B H 0.7555 -0.4315 0.2262 0.030 Uiso 1 1 calc R
C35 C 0.9204(8) -0.1804(7) 0.0920(5) 0.024(2) Uani 1 1 d .
H35A H 0.9025 -0.2425 0.1037 0.029 Uiso 1 1 calc R
H35B H 0.8800 -0.1308 0.1215 0.029 Uiso 1 1 calc R
C36 C 0.9258(9) -0.2701(8) -0.0321(5) 0.030(2) Uani 1 1 d .
H36A H 0.9206 -0.3333 -0.0213 0.036 Uiso 1 1 calc R
H36B H 1.0106 -0.2414 -0.0268 0.036 Uiso 1 1 calc R
C15 C 0.6850(8) -0.3558(8) 0.1612(5) 0.029(2) Uani 1 1 d .
H15A H 0.6849 -0.2888 0.1951 0.034 Uiso 1 1 calc R
H15B H 0.7605 -0.3532 0.1431 0.034 Uiso 1 1 calc R
C30 C 1.1310(7) 0.2550(7) 0.2208(5) 0.0206(19) Uani 1 1 d .
H30A H 1.2076 0.3026 0.2350 0.025 Uiso 1 1 calc R
H30B H 1.1403 0.2000 0.2400 0.025 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'
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'
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
Cu3 I4 Cu1 60.58(4) . .
Cu3 I4 Cu4 60.74(4) . .
Cu1 I4 Cu4 57.68(3) . .
Cu2 I3 Cu3 58.00(3) . .
Cu2 I3 Cu4 59.14(4) . .
Cu3 I3 Cu4 61.56(4) . .
Cu4 I2 Cu1 59.08(3) . .
Cu4 I2 Cu2 59.58(4) . .
Cu1 I2 Cu2 62.68(3) . .
Cu3 I1 Cu1 60.88(4) . .
Cu3 I1 Cu2 57.79(3) . .
Cu1 I1 Cu2 62.63(3) . .
N1 Cu1 Cu4 140.5(2) . .
N1 Cu1 I1 109.2(2) . .
Cu4 Cu1 I1 110.15(5) . .
N1 Cu1 I4 105.80(19) . .
Cu4 Cu1 I4 62.50(4) . .
I1 Cu1 I4 110.98(4) . .
N1 Cu1 I2 104.48(18) . .
Cu4 Cu1 I2 59.23(3) . .
I1 Cu1 I2 108.47(4) . .
I4 Cu1 I2 117.43(4) . .
N1 Cu1 Cu3 147.88(19) . .
Cu4 Cu1 Cu3 62.01(4) . .
I1 Cu1 Cu3 59.21(4) . .
I4 Cu1 Cu3 59.46(4) . .
I2 Cu1 Cu3 107.63(4) . .
N1 Cu1 Cu2 147.92(19) . .
Cu4 Cu1 Cu2 58.23(4) . .
I1 Cu1 Cu2 59.38(3) . .
I4 Cu1 Cu2 106.25(4) . .
I2 Cu1 Cu2 58.68(3) . .
Cu3 Cu1 Cu2 56.26(4) . .
N7 Cu4 Cu1 137.1(2) . .
N7 Cu4 I2 109.0(2) . .
Cu1 Cu4 I2 61.69(4) . .
N7 Cu4 Cu2 152.4(2) . .
Cu1 Cu4 Cu2 64.25(4) . .
I2 Cu4 Cu2 61.46(4) . .
N7 Cu4 I3 108.9(2) . .
Cu1 Cu4 I3 112.69(5) . .
I2 Cu4 I3 114.89(4) . .
Cu2 Cu4 I3 60.30(4) . .
N7 Cu4 Cu3 142.2(2) . .
Cu1 Cu4 Cu3 60.37(4) . .
I2 Cu4 Cu3 108.26(5) . .
Cu2 Cu4 Cu3 57.56(4) . .
I3 Cu4 Cu3 59.14(3) . .
N7 Cu4 I4 98.6(2) . .
Cu1 Cu4 I4 59.82(3) . .
I2 Cu4 I4 117.24(4) . .
Cu2 Cu4 I4 108.76(5) . .
I3 Cu4 I4 106.78(4) . .
Cu3 Cu4 I4 58.13(3) . .
N5 Cu3 Cu2 143.5(2) . .
N5 Cu3 I1 109.3(2) . .
Cu2 Cu3 I1 62.25(4) . .
N5 Cu3 I4 103.2(2) . .
Cu2 Cu3 I4 112.89(5) . .
I1 Cu3 I4 112.01(4) . .
N5 Cu3 I3 102.7(2) . .
Cu2 Cu3 I3 60.96(4) . .
I1 Cu3 I3 118.76(4) . .
I4 Cu3 I3 109.36(4) . .
N5 Cu3 Cu1 146.2(2) . .
Cu2 Cu3 Cu1 63.84(4) . .
I1 Cu3 Cu1 59.91(4) . .
I4 Cu3 Cu1 59.96(4) . .
I3 Cu3 Cu1 110.41(4) . .
N5 Cu3 Cu4 143.6(2) . .
Cu2 Cu3 Cu4 59.30(4) . .
I1 Cu3 Cu4 107.14(4) . .
I4 Cu3 Cu4 61.13(4) . .
I3 Cu3 Cu4 59.30(3) . .
Cu1 Cu3 Cu4 57.62(4) . .
N4 Cu2 Cu3 144.9(2) . .
N4 Cu2 Cu4 145.8(2) . .
Cu3 Cu2 Cu4 63.13(4) . .
N4 Cu2 I3 109.8(2) . .
Cu3 Cu2 I3 61.04(4) . .
Cu4 Cu2 I3 60.56(4) . .
N4 Cu2 I2 104.0(2) . .
Cu3 Cu2 I2 110.75(5) . .
Cu4 Cu2 I2 58.96(4) . .
I3 Cu2 I2 112.93(4) . .
N4 Cu2 I1 105.1(2) . .
Cu3 Cu2 I1 59.96(4) . .
Cu4 Cu2 I1 108.31(4) . .
I3 Cu2 I1 116.74(4) . .
I2 Cu2 I1 107.26(4) . .
N4 Cu2 Cu1 142.7(2) . .
Cu3 Cu2 Cu1 59.91(4) . .
Cu4 Cu2 Cu1 57.52(4) . .
I3 Cu2 Cu1 107.47(4) . .
I2 Cu2 Cu1 58.64(3) . .
I1 Cu2 Cu1 57.99(3) . .
C46 O7 C45 112.8(7) . .
C20 N4 C24 118.4(8) . .
C20 N4 Cu2 121.0(6) . .
C24 N4 Cu2 120.5(6) . .
C47 O8 C48 112.6(7) . .
C1 N1 C5 118.4(7) . .
C1 N1 Cu1 120.5(6) . .
C5 N1 Cu1 121.1(5) . .
C19 N3 C13 111.4(8) . .
C19 N3 C12 112.5(7) . .
C13 N3 C12 111.9(7) . .
C29 N5 C25 118.8(8) . .
C29 N5 Cu3 121.8(6) . .
C25 N5 Cu3 119.4(6) . .
C44 N8 C42 110.1(7) . .
C44 N8 C43 113.2(7) . .
C42 N8 C43 112.4(7) . .
C37 N7 C41 117.6(8) . .
C37 N7 Cu4 118.0(6) . .
C41 N7 Cu4 124.5(6) . .
C38 C39 C40 117.9(9) . .
C38 C39 H39 121.1 . .
C40 C39 H39 121.1 . .
N4 C20 C21 125.6(9) . .
N4 C20 H20 117.2 . .
C21 C20 H20 117.2 . .
C23 C22 C21 121.3(9) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C41 C40 C39 118.2(9) . .
C41 C40 C42 120.1(8) . .
C39 C40 C42 121.8(8) . .
N3 C19 C21 112.5(7) . .
N3 C19 H19A 109.1 . .
C21 C19 H19A 109.1 . .
N3 C19 H19B 109.1 . .
C21 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
N8 C44 C45 115.3(7) . .
N8 C44 H44A 108.4 . .
C45 C44 H44A 108.4 . .
N8 C44 H44B 108.4 . .
C45 C44 H44B 108.4 . .
H44A C44 H44B 107.5 . .
N8 C42 C40 110.8(7) . .
N8 C42 H42A 109.5 . .
C40 C42 H42A 109.5 . .
N8 C42 H42B 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
N4 C24 C23 120.7(9) . .
N4 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C37 C38 C39 120.6(9) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
O7 C46 C47 110.8(7) . .
O7 C46 H46A 109.5 . .
C47 C46 H46A 109.5 . .
O7 C46 H46B 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C22 C23 C24 119.1(9) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
O7 C45 C44 109.0(7) . .
O7 C45 H45A 109.9 . .
C44 C45 H45A 109.9 . .
O7 C45 H45B 109.9 . .
C44 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
O8 C47 C46 115.6(8) . .
O8 C47 H47A 108.4 . .
C46 C47 H47A 108.4 . .
O8 C47 H47B 108.4 . .
C46 C47 H47B 108.4 . .
H47A C47 H47B 107.4 . .
N7 C41 C40 123.5(8) . .
N7 C41 H41 118.3 . .
C40 C41 H41 118.3 . .
C20 C21 C22 115.0(9) . .
C20 C21 C19 123.0(8) . .
C22 C21 C19 122.1(9) . .
N8 C43 C48 112.0(7) . 2_556
N8 C43 H43A 109.2 . .
C48 C43 H43A 109.2 2_556 .
N8 C43 H43B 109.2 . .
C48 C43 H43B 109.2 2_556 .
H43A C43 H43B 107.9 . .
N7 C37 C38 122.3(9) . .
N7 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C4 C3 C2 118.3(8) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 119.2(8) . .
C5 C4 C6 120.1(8) . .
C3 C4 C6 120.6(8) . .
N1 C5 C4 122.8(8) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N1 C1 C2 122.3(8) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C15 O4 C14 112.4(7) . .
C9 O1 C8 110.9(7) . .
C34 O5 C33 112.8(8) . .
C11 O3 C10 114.0(7) . .
C6 N2 C7 110.5(7) . .
C6 N2 C18 111.4(6) . .
C7 N2 C18 112.9(6) . .
O1 C9 C10 111.1(8) . .
O1 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
O1 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N2 C6 C4 114.1(7) . .
N2 C6 H6A 108.7 . .
C4 C6 H6A 108.7 . .
N2 C6 H6B 108.7 . .
C4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C27 C28 C29 117.5(8) . .
C27 C28 C30 123.0(8) . .
C29 C28 C30 119.4(8) . .
O1 C8 C7 109.2(7) . .
O1 C8 H8A 109.8 . .
C7 C8 H8A 109.8 . .
O1 C8 H8B 109.8 . .
C7 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
N2 C18 C17 112.8(7) . .
N2 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
N2 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O5 C33 C32 107.3(7) . .
O5 C33 H33A 110.3 . .
C32 C33 H33A 110.3 . .
O5 C33 H33B 110.3 . .
C32 C33 H33B 110.3 . .
H33A C33 H33B 108.5 . .
C1 C2 C3 119.0(8) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
O3 C10 C9 114.8(7) . .
O3 C10 H10A 108.6 . .
C9 C10 H10A 108.6 . .
O3 C10 H10B 108.6 . .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
N6 C32 C33 109.7(7) . .
N6 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
N6 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
O5 C34 C35 114.0(7) . .
O5 C34 H34A 108.7 . .
C35 C34 H34A 108.7 . .
O5 C34 H34B 108.7 . .
C35 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
O3 C11 C12 112.2(8) . .
O3 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
O3 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N3 C13 C14 113.2(8) . .
N3 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
N5 C29 C28 123.7(9) . .
N5 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
N2 C7 C8 114.2(8) . .
N2 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N3 C12 C11 114.3(8) . .
N3 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
N3 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C28 C27 C26 119.5(8) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
O8 C48 C43 108.2(7) . 2_556
O8 C48 H48A 110.1 . .
C43 C48 H48A 110.1 2_556 .
O8 C48 H48B 110.1 . .
C43 C48 H48B 110.1 2_556 .
H48A C48 H48B 108.4 . .
O4 C14 C13 112.2(7) . .
O4 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
O4 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C27 C26 C25 118.8(10) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
N5 C25 C26 121.6(9) . .
N5 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C35 O6 C36 114.8(7) . .
C17 O2 C16 113.0(6) . .
C31 N6 C30 110.3(7) . .
C31 N6 C32 113.8(7) . .
C30 N6 C32 111.9(7) . .
O2 C17 C18 110.4(7) . .
O2 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
O2 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
N6 C31 C36 114.2(7) . 2_755
N6 C31 H31A 108.7 . .
C36 C31 H31A 108.7 2_755 .
N6 C31 H31B 108.7 . .
C36 C31 H31B 108.7 2_755 .
H31A C31 H31B 107.6 . .
O2 C16 C15 114.3(8) . .
O2 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
O2 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
O6 C35 C34 114.6(8) . .
O6 C35 H35A 108.6 . .
C34 C35 H35A 108.6 . .
O6 C35 H35B 108.6 . .
C34 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
O6 C36 C31 110.4(8) . 2_755
O6 C36 H36A 109.6 . .
C31 C36 H36A 109.6 2_755 .
O6 C36 H36B 109.6 . .
C31 C36 H36B 109.6 2_755 .
H36A C36 H36B 108.1 . .
O4 C15 C16 110.6(7) . .
O4 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
N6 C30 C28 110.0(6) . .
N6 C30 H30A 109.7 . .
C28 C30 H30A 109.7 . .
N6 C30 H30B 109.7 . .
C28 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I4 Cu3 2.6786(14) .
I4 Cu1 2.6922(13) .
I4 Cu4 2.7622(12) .
I3 Cu2 2.6841(13) .
I3 Cu3 2.6863(12) .
I3 Cu4 2.6908(13) .
I2 Cu4 2.6357(12) .
I2 Cu1 2.7008(12) .
I2 Cu2 2.7021(13) .
I1 Cu3 2.6639(13) .
I1 Cu1 2.6830(13) .
I1 Cu2 2.7232(12) .
Cu1 N1 2.041(7) .
Cu1 Cu4 2.6317(15) .
Cu1 Cu3 2.7088(15) .
Cu1 Cu2 2.8101(15) .
Cu4 N7 2.054(8) .
Cu4 Cu2 2.6525(16) .
Cu4 Cu3 2.7518(16) .
Cu3 N5 2.054(7) .
Cu3 Cu2 2.6035(15) .
Cu2 N4 2.021(7) .
O7 C46 1.421(11) .
O7 C45 1.431(10) .
N4 C20 1.327(11) .
N4 C24 1.350(11) .
O8 C47 1.391(11) .
O8 C48 1.417(11) .
N1 C1 1.338(10) .
N1 C5 1.348(10) .
N3 C19 1.458(11) .
N3 C13 1.469(11) .
N3 C12 1.481(12) .
N5 C29 1.330(11) .
N5 C25 1.333(12) .
N8 C44 1.457(10) .
N8 C42 1.458(11) .
N8 C43 1.467(10) .
N7 C37 1.336(11) .
N7 C41 1.339(11) .
C39 C38 1.380(13) .
C39 C40 1.385(12) .
C39 H39 0.9300 .
C20 C21 1.393(12) .
C20 H20 0.9300 .
C22 C23 1.371(14) .
C22 C21 1.395(13) .
C22 H22 0.9300 .
C40 C41 1.379(12) .
C40 C42 1.519(12) .
C19 C21 1.503(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C44 C45 1.504(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C24 C23 1.406(12) .
C24 H24 0.9300 .
C38 C37 1.357(13) .
C38 H38 0.9300 .
C46 C47 1.516(12) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C23 H23 0.9300 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C41 H41 0.9300 .
C43 C48 1.526(12) 2_556
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C37 H37 0.9300 .
C3 C4 1.388(11) .
C3 C2 1.398(12) .
C3 H3 0.9300 .
C4 C5 1.376(11) .
C4 C6 1.522(12) .
C5 H5 0.9300 .
C1 C2 1.391(11) .
C1 H1 0.9300 .
O4 C15 1.409(10) .
O4 C14 1.423(11) .
O1 C9 1.420(10) .
O1 C8 1.444(11) .
O5 C34 1.411(11) .
O5 C33 1.434(11) .
O3 C11 1.416(10) .
O3 C10 1.425(11) .
N2 C6 1.454(10) .
N2 C7 1.470(11) .
N2 C18 1.476(11) .
C9 C10 1.490(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C28 C27 1.374(13) .
C28 C29 1.397(12) .
C28 C30 1.501(12) .
C8 C7 1.514(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C18 C17 1.510(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C33 C32 1.524(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C2 H2 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C32 N6 1.471(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 C35 1.532(12) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C11 C12 1.506(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C14 1.498(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C29 H29 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C27 C26 1.394(14) .
C27 H27 0.9300 .
C48 C43 1.526(12) 2_556
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C26 C25 1.401(13) .
C26 H26 0.9300 .
C25 H25 0.9300 .
O6 C35 1.403(10) .
O6 C36 1.415(11) .
O2 C17 1.417(9) .
O2 C16 1.426(11) .
N6 C31 1.453(11) .
N6 C30 1.467(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C31 C36 1.497(12) 2_755
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C16 C15 1.519(13) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C31 1.497(12) 2_755
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
