#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005107.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_7005107
loop_
_publ_author_name
'Mishra, Shashank'
'Pfalzgraf, Liliane G Hubert'
'Jeanneau, Erwann'
'Chermette, Henry'
_publ_section_title
;
 From discrete [Y(DMF)8][Cu4(mu3-I)2(mu-I)3I2] ion pairs to extended
 [Y(DMF)6(H2O)2][Cu7(mu4-I)3(mu3-I)2(mu-I)4(I)]1infinity and
 [Y(DMF)6(H2O)3][Cu(I)7Cu(II)2(mu3-I)8(mu-I)6]2infinity arrays by
 H-bond templating in a confined solvent-free environment.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              410
_journal_page_last               413
_journal_paper_doi               10.1039/b616800k
_journal_year                    2007
_chemical_formula_moiety         'C18 H42 Cu7 I10 N6 O8 Y1'
_chemical_formula_sum            'C18 H42 Cu7 I10 N6 O8 Y'
_chemical_formula_weight         2273.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-04-07
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 114.768(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.761(5)
_cell_length_b                   13.862(5)
_cell_length_c                   21.330(5)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     5305(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND v3 (Brandenburg & Putz)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14017
_diffrn_reflns_theta_full        27.834
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         1.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.686
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.151
_refine_diff_density_max         13.75
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1134
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.026141
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.14 -0.453E-01 2.13 0.221 -0.695E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1597
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0969
_reflns_limit_h_max              24
_reflns_limit_h_min              -26
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4625
_reflns_number_total             13472
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            b616800k.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C18 H42 Cu7 I10 N6 O8 Y1'
_cod_database_code               7005107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.8942(3) 0.8503(4) 0.8066(3) 0.0978 1.0000 Uani . . . . . .
Cu2 Cu 0.7218(3) 0.9308(3) 0.8563(2) 0.0676 1.0000 Uani . . . . . .
Cu3 Cu 0.6781(2) 0.9377(4) 0.7121(2) 0.0696 1.0000 Uani . . . . . .
Cu4 Cu 0.5619(3) 0.8865(4) 0.8297(2) 0.0720 1.0000 Uani . . . . . .
Cu5 Cu 0.5188(2) 0.8851(3) 0.6838(2) 0.0680 1.0000 Uani . . . . . .
Cu6 Cu 0.6050(3) 1.0989(4) 0.8414(3) 0.0807 1.0000 Uani . . . . . .
Cu7 Cu 0.5656(3) 1.1044(4) 0.6928(2) 0.0750 1.0000 Uani . . . . . .
I1 I 1.00624(15) 0.7553(2) 0.81217(16) 0.0872 1.0000 Uani . . . . . .
I2 I 0.85943(12) 0.86801(17) 0.91007(11) 0.0606 1.0000 Uani . . . . . .
I3 I 0.79270(15) 0.8899(3) 0.68759(13) 0.0885 1.0000 Uani . . . . . .
I4 I 0.63865(10) 0.79002(14) 0.77231(10) 0.0478 1.0000 Uani . . . . . .
I5 I 0.66412(12) 0.97041(15) 0.94522(10) 0.0519 1.0000 Uani . . . . . .
I6 I 0.71109(11) 1.10246(14) 0.78996(10) 0.0469 1.0000 Uani . . . . . .
I7 I 0.56272(11) 0.97982(15) 0.59813(9) 0.0504 1.0000 Uani . . . . . .
I8 I 0.40806(11) 0.77006(15) 0.61583(10) 0.0550 1.0000 Uani . . . . . .
I9 I 0.47865(10) 1.02970(14) 0.74823(9) 0.0449 1.0000 Uani . . . . . .
I10 I 0.52305(12) 1.27268(15) 0.63730(10) 0.0546 1.0000 Uani . . . . . .
Y1 Y 0.20589(16) 0.5292(2) 0.20668(14) 0.0437 1.0000 Uani . . . . . .
O1 O 0.1709(13) 0.3607(16) 0.1881(11) 0.0612 1.0000 Uani . . . . . .
O2 O 0.3167(11) 0.6214(14) 0.2283(11) 0.0553 1.0000 Uani . . . . . .
O3 O 0.3061(10) 0.4645(14) 0.2970(9) 0.0498 1.0000 Uani D . . . . .
O4 O 0.1584(12) 0.4724(15) 0.2821(10) 0.0836 1.0000 Uani D . . . . .
O5 O 0.2452(7) 0.4563(15) 0.1300(8) 0.0539 1.0000 Uani D . . . . .
O6 O 0.0806(13) 0.5412(19) 0.1402(7) 0.0782 1.0000 Uani D . . . . .
O7 O 0.1838(9) 0.6481(12) 0.1189(9) 0.0642 1.0000 Uani D . . . . .
O8 O 0.1946(9) 0.6578(14) 0.2660(11) 0.0560 1.0000 Uani D . . . . .
N1 N 0.3812(13) 0.3771(17) 0.3893(11) 0.0587 1.0000 Uani D U . . . .
N2 N 0.0961(13) 0.4375(15) 0.3489(9) 0.0640 1.0000 Uani D U . . . .
N3 N 0.2996(9) 0.4182(18) 0.0584(9) 0.0580 1.0000 Uani D U . . . .
N4 N -0.0460(14) 0.528(2) 0.0887(8) 0.0656 1.0000 Uani D U . . . .
N5 N 0.1356(11) 0.7796(15) 0.0512(9) 0.0626 1.0000 Uani D U . . . .
N6 N 0.2567(10) 0.7424(17) 0.3669(12) 0.0595 1.0000 Uani D U . . . .
C1 C 0.3197(17) 0.389(2) 0.3322(14) 0.0687 1.0000 Uani D U . . . .
C2 C 0.393(3) 0.282(3) 0.429(2) 0.1083 1.0000 Uani D U . . . .
C3 C 0.442(2) 0.449(3) 0.420(2) 0.1088 1.0000 Uani D U . . . .
C4 C 0.1069(16) 0.488(2) 0.3006(12) 0.0694 1.0000 Uani D U . . . .
C5 C 0.038(2) 0.453(3) 0.3695(17) 0.1121 1.0000 Uani D U . . . .
C6 C 0.146(2) 0.357(2) 0.3850(16) 0.1079 1.0000 Uani D U . . . .
C7 C 0.2876(11) 0.477(2) 0.1001(11) 0.0638 1.0000 Uani D U . . . .
C8 C 0.2661(16) 0.322(3) 0.0409(17) 0.1055 1.0000 Uani D U . . . .
C9 C 0.3505(14) 0.459(3) 0.0299(17) 0.1104 1.0000 Uani D U . . . .
C10 C 0.0240(17) 0.491(3) 0.1118(9) 0.0747 1.0000 Uani D U . . . .
C11 C -0.106(3) 0.457(3) 0.0567(11) 0.1166 1.0000 Uani D U . . . .
C12 C -0.063(3) 0.633(3) 0.0943(12) 0.1146 1.0000 Uani D U . . . .
C13 C 0.1350(15) 0.7136(19) 0.1018(12) 0.0703 1.0000 Uani D U . . . .
C14 C 0.0776(18) 0.857(2) 0.0326(17) 0.1062 1.0000 Uani D U . . . .
C15 C 0.1869(18) 0.779(3) 0.0171(15) 0.0967 1.0000 Uani D U . . . .
C16 C 0.2087(13) 0.737(2) 0.2988(16) 0.0686 1.0000 Uani D U . . . .
C17 C 0.2941(15) 0.656(3) 0.404(2) 0.0885 1.0000 Uani D U . . . .
C18 C 0.2695(15) 0.838(3) 0.3995(19) 0.0791 1.0000 Uani D U . . . .
H11 H 0.2820 0.3345 0.3165 0.0901 1.0000 Uiso . . . . . .
H21 H 0.4413 0.2869 0.4702 0.1338 1.0000 Uiso . . . . . .
H22 H 0.3512 0.2748 0.4431 0.1338 1.0000 Uiso . . . . . .
H23 H 0.3932 0.2300 0.3981 0.1338 1.0000 Uiso . . . . . .
H31 H 0.4823 0.4224 0.4644 0.1370 1.0000 Uiso . . . . . .
H32 H 0.4221 0.5098 0.4328 0.1370 1.0000 Uiso . . . . . .
H33 H 0.4642 0.4654 0.3878 0.1370 1.0000 Uiso . . . . . .
H41 H 0.0742 0.5405 0.2782 0.0887 1.0000 Uiso . . . . . .
H51 H 0.0471 0.4012 0.4111 0.1409 1.0000 Uiso . . . . . .
H52 H 0.0431 0.5162 0.3933 0.1409 1.0000 Uiso . . . . . .
H53 H -0.0097 0.4401 0.3349 0.1409 1.0000 Uiso . . . . . .
H61 H 0.1341 0.3271 0.4199 0.1377 1.0000 Uiso . . . . . .
H62 H 0.2008 0.3831 0.4086 0.1377 1.0000 Uiso . . . . . .
H63 H 0.1467 0.3082 0.3500 0.1377 1.0000 Uiso . . . . . .
H71 H 0.3122 0.5404 0.1092 0.0833 1.0000 Uiso . . . . . .
H81 H 0.2842 0.2904 0.0075 0.1336 1.0000 Uiso . . . . . .
H82 H 0.2827 0.2821 0.0833 0.1336 1.0000 Uiso . . . . . .
H83 H 0.2113 0.3274 0.0183 0.1336 1.0000 Uiso . . . . . .
H91 H 0.3574 0.4102 -0.0017 0.1368 1.0000 Uiso . . . . . .
H92 H 0.3998 0.4736 0.0686 0.1368 1.0000 Uiso . . . . . .
H93 H 0.3285 0.5190 0.0036 0.1368 1.0000 Uiso . . . . . .
H101 H 0.0289 0.4191 0.1063 0.0901 1.0000 Uiso . . . . . .
H111 H -0.1572 0.5034 0.0417 0.1403 1.0000 Uiso . . . . . .
H112 H -0.1100 0.4134 0.0894 0.1403 1.0000 Uiso . . . . . .
H113 H -0.1089 0.4331 0.0144 0.1403 1.0000 Uiso . . . . . .
H121 H -0.1137 0.6455 0.0747 0.1385 1.0000 Uiso . . . . . .
H122 H -0.0364 0.6516 0.1449 0.1385 1.0000 Uiso . . . . . .
H123 H -0.0354 0.6711 0.0698 0.1385 1.0000 Uiso . . . . . .
H131 H 0.0981 0.7182 0.1210 0.0885 1.0000 Uiso . . . . . .
H141 H 0.0800 0.8963 -0.0045 0.1308 1.0000 Uiso . . . . . .
H142 H 0.0831 0.8920 0.0732 0.1308 1.0000 Uiso . . . . . .
H143 H 0.0261 0.8216 0.0127 0.1308 1.0000 Uiso . . . . . .
H151 H 0.1762 0.8300 -0.0163 0.1217 1.0000 Uiso . . . . . .
H152 H 0.2399 0.7839 0.0541 0.1217 1.0000 Uiso . . . . . .
H153 H 0.1834 0.7131 -0.0064 0.1217 1.0000 Uiso . . . . . .
H161 H 0.1831 0.7973 0.2742 0.0878 1.0000 Uiso . . . . . .
H171 H 0.3278 0.6748 0.4545 0.1123 1.0000 Uiso . . . . . .
H172 H 0.3257 0.6275 0.3836 0.1123 1.0000 Uiso . . . . . .
H173 H 0.2571 0.6083 0.4057 0.1123 1.0000 Uiso . . . . . .
H181 H 0.3064 0.8326 0.4499 0.1017 1.0000 Uiso . . . . . .
H182 H 0.2909 0.8836 0.3762 0.1017 1.0000 Uiso . . . . . .
H183 H 0.2221 0.8660 0.3983 0.1017 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu5 . I9 . Cu4 . 63.64(14) yes
Cu5 . I9 . Cu7 . 71.65(15) yes
Cu4 . I9 . Cu7 . 103.79(16) yes
Cu5 . I9 . Cu6 . 105.28(16) yes
Cu4 . I9 . Cu6 . 69.65(16) yes
Cu7 . I9 . Cu6 . 67.08(16) yes
Cu4 . I5 . Cu2 . 68.88(14) yes
Cu4 . I5 . Cu6 . 68.58(15) yes
Cu2 . I5 . Cu6 . 73.58(16) yes
I9 . Cu5 . Cu4 . 57.62(14) yes
I9 . Cu5 . Cu3 . 102.68(17) yes
Cu4 . Cu5 . Cu3 . 88.30(17) yes
I9 . Cu5 . I7 . 103.28(17) yes
Cu4 . Cu5 . I7 . 134.9(2) yes
Cu3 . Cu5 . I7 . 53.95(12) yes
I9 . Cu5 . I4 . 111.39(16) yes
Cu4 . Cu5 . I4 . 57.59(13) yes
Cu3 . Cu5 . I4 . 55.97(13) yes
I7 . Cu5 . I4 . 106.22(16) yes
I9 . Cu5 . I8 . 112.11(17) yes
Cu4 . Cu5 . I8 . 114.08(19) yes
Cu3 . Cu5 . I8 . 144.9(2) yes
I7 . Cu5 . I8 . 110.97(17) yes
I4 . Cu5 . I8 . 112.35(18) yes
Cu5 . Cu4 . I5 . 139.6(2) yes
Cu5 . Cu4 . I9 . 58.74(14) yes
I5 . Cu4 . I9 . 106.95(18) yes
Cu5 . Cu4 . I10 3_646 110.94(19) yes
I5 . Cu4 . I10 3_646 109.45(17) yes
I9 . Cu4 . I10 3_646 109.34(18) yes
Cu5 . Cu4 . Cu2 . 91.00(17) yes
I5 . Cu4 . Cu2 . 54.63(13) yes
I9 . Cu4 . Cu2 . 106.20(18) yes
I10 3_646 Cu4 . Cu2 . 144.2(2) yes
Cu5 . Cu4 . Cu6 . 92.40(19) yes
I5 . Cu4 . Cu6 . 55.54(14) yes
I9 . Cu4 . Cu6 . 54.23(14) yes
I10 3_646 Cu4 . Cu6 . 138.8(2) yes
Cu2 . Cu4 . Cu6 . 63.61(16) yes
Cu5 . Cu4 . I4 . 57.74(13) yes
I5 . Cu4 . I4 . 106.38(17) yes
I9 . Cu4 . I4 . 112.58(17) yes
I10 3_646 Cu4 . I4 . 111.95(19) yes
Cu2 . Cu4 . I4 . 55.94(13) yes
Cu6 . Cu4 . I4 . 109.22(19) yes
Cu4 . Cu2 . I5 . 56.49(13) yes
Cu4 . Cu2 . Cu3 . 89.05(18) yes
I5 . Cu2 . Cu3 . 138.2(2) yes
Cu4 . Cu2 . Cu6 . 58.43(15) yes
I5 . Cu2 . Cu6 . 53.91(13) yes
Cu3 . Cu2 . Cu6 . 89.33(18) yes
Cu4 . Cu2 . I6 . 103.34(17) yes
I5 . Cu2 . I6 . 103.12(17) yes
Cu3 . Cu2 . I6 . 58.99(14) yes
Cu6 . Cu2 . I6 . 54.41(14) yes
Cu4 . Cu2 . I4 . 55.29(13) yes
I5 . Cu2 . I4 . 107.51(17) yes
Cu3 . Cu2 . I4 . 58.50(14) yes
Cu6 . Cu2 . I4 . 104.33(17) yes
I6 . Cu2 . I4 . 113.17(16) yes
Cu4 . Cu2 . I2 . 145.6(2) yes
I5 . Cu2 . I2 . 115.79(17) yes
Cu3 . Cu2 . I2 . 106.02(18) yes
Cu6 . Cu2 . I2 . 149.2(2) yes
I6 . Cu2 . I2 . 110.96(18) yes
I4 . Cu2 . I2 . 106.45(17) yes
Cu5 . Cu3 . Cu2 . 91.56(18) yes
Cu5 . Cu3 . Cu7 . 61.84(16) yes
Cu2 . Cu3 . Cu7 . 92.57(18) yes
Cu5 . Cu3 . I6 . 106.54(17) yes
Cu2 . Cu3 . I6 . 58.78(14) yes
Cu7 . Cu3 . I6 . 55.67(13) yes
Cu5 . Cu3 . I7 . 55.93(13) yes
Cu2 . Cu3 . I7 . 140.5(2) yes
Cu7 . Cu3 . I7 . 54.10(13) yes
I6 . Cu3 . I7 . 105.76(17) yes
Cu5 . Cu3 . I4 . 55.27(13) yes
Cu2 . Cu3 . I4 . 58.29(14) yes
Cu7 . Cu3 . I4 . 107.05(18) yes
I6 . Cu3 . I4 . 112.79(16) yes
I7 . Cu3 . I4 . 107.42(17) yes
Cu5 . Cu3 . I3 . 144.3(2) yes
Cu2 . Cu3 . I3 . 108.28(18) yes
Cu7 . Cu3 . I3 . 142.4(2) yes
I6 . Cu3 . I3 . 109.07(19) yes
I7 . Cu3 . I3 . 111.23(17) yes
I4 . Cu3 . I3 . 110.49(19) yes
Cu3 . Cu7 . I9 . 102.14(18) yes
Cu3 . Cu7 . Cu6 . 89.21(18) yes
I9 . Cu7 . Cu6 . 55.93(14) yes
Cu3 . Cu7 . I6 . 55.24(13) yes
I9 . Cu7 . I6 . 109.06(17) yes
Cu6 . Cu7 . I6 . 57.66(14) yes
Cu3 . Cu7 . I7 . 53.18(13) yes
I9 . Cu7 . I7 . 105.89(18) yes
Cu6 . Cu7 . I7 . 136.2(2) yes
I6 . Cu7 . I7 . 104.50(18) yes
Cu3 . Cu7 . I10 . 143.7(2) yes
I9 . Cu7 . I10 . 113.95(19) yes
Cu6 . Cu7 . I10 . 114.0(2) yes
I6 . Cu7 . I10 . 112.91(19) yes
I7 . Cu7 . I10 . 109.88(17) yes
Cu2 . Cu6 . Cu4 . 57.96(15) yes
Cu2 . Cu6 . Cu7 . 88.86(18) yes
Cu4 . Cu6 . Cu7 . 89.87(18) yes
Cu2 . Cu6 . I5 . 52.51(13) yes
Cu4 . Cu6 . I5 . 55.89(14) yes
Cu7 . Cu6 . I5 . 137.1(2) yes
Cu2 . Cu6 . I9 . 103.06(18) yes
Cu4 . Cu6 . I9 . 56.11(14) yes
Cu7 . Cu6 . I9 . 57.00(14) yes
I5 . Cu6 . I9 . 109.06(19) yes
Cu2 . Cu6 . I8 3_656 143.6(2) yes
Cu4 . Cu6 . I8 3_656 148.0(2) yes
Cu7 . Cu6 . I8 3_656 109.6(2) yes
I5 . Cu6 . I8 3_656 112.83(19) yes
I9 . Cu6 . I8 3_656 113.3(2) yes
Cu2 . Cu6 . I6 . 54.03(13) yes
Cu4 . Cu6 . I6 . 102.62(18) yes
Cu7 . Cu6 . I6 . 57.90(15) yes
I5 . Cu6 . I6 . 101.50(18) yes
I9 . Cu6 . I6 . 110.25(18) yes
I8 3_656 Cu6 . I6 . 109.2(2) yes
Cu7 . I6 . Cu6 . 64.44(15) yes
Cu7 . I6 . Cu3 . 69.09(15) yes
Cu6 . I6 . Cu3 . 101.52(15) yes
Cu7 . I6 . Cu2 . 103.20(15) yes
Cu6 . I6 . Cu2 . 71.56(15) yes
Cu3 . I6 . Cu2 . 62.23(14) yes
Cu5 . I7 . Cu7 . 72.96(15) yes
Cu5 . I7 . Cu3 . 70.12(14) yes
Cu7 . I7 . Cu3 . 72.72(16) yes
Cu3 . I4 . Cu2 . 63.22(14) yes
Cu3 . I4 . Cu5 . 68.75(14) yes
Cu2 . I4 . Cu5 . 103.03(15) yes
Cu3 . I4 . Cu4 . 99.81(16) yes
Cu2 . I4 . Cu4 . 68.77(15) yes
Cu5 . I4 . Cu4 . 64.67(15) yes
Cu5 . I8 . Cu6 3_646 123.28(17) yes
Cu2 . I2 . Cu1 . 104.85(17) yes
Cu4 3_656 I10 . Cu7 . 122.93(16) yes
Cu3 . I3 . Cu1 . 103.95(19) yes
O5 . Y1 . O2 . 79.6(7) yes
O5 . Y1 . O1 . 67.7(7) yes
O2 . Y1 . O1 . 135.9(7) yes
O5 . Y1 . O3 . 89.7(3) yes
O2 . Y1 . O3 . 69.5(7) yes
O1 . Y1 . O3 . 81.2(8) yes
O5 . Y1 . O8 . 152.1(6) yes
O2 . Y1 . O8 . 76.6(6) yes
O1 . Y1 . O8 . 140.1(6) yes
O3 . Y1 . O8 . 95.3(7) yes
O5 . Y1 . O4 . 134.1(7) yes
O2 . Y1 . O4 . 130.4(6) yes
O1 . Y1 . O4 . 67.3(6) yes
O3 . Y1 . O4 . 75.0(7) yes
O8 . Y1 . O4 . 73.4(6) yes
O5 . Y1 . O7 . 75.7(6) yes
O2 . Y1 . O7 . 68.7(6) yes
O1 . Y1 . O7 . 126.2(6) yes
O3 . Y1 . O7 . 137.6(6) yes
O8 . Y1 . O7 . 82.3(6) yes
O5 . Y1 . O6 . 101.0(6) yes
O2 . Y1 . O6 . 137.9(7) yes
O1 . Y1 . O6 . 78.9(9) yes
O3 . Y1 . O6 . 151.7(6) yes
O8 . Y1 . O6 . 87.4(8) yes
O4 . Y1 . O7 . 141.7(8) yes
O4 . Y1 . O6 . 78.8(6) yes
O7 . Y1 . O6 . 70.7(6) yes
I2 . Cu1 . I3 . 116.8(2) yes
I2 . Cu1 . I1 . 123.3(2) yes
I3 . Cu1 . I1 . 117.7(2) yes
Y1 . O5 . C7 . 138(2) yes
Y1 . O3 . C1 . 137(2) yes
Y1 . O8 . C16 . 160.9(9) yes
Y1 . O4 . C4 . 141(2) yes
Y1 . O7 . C13 . 126(2) yes
Y1 . O6 . C10 . 142(2) yes
C1 . N1 . C2 . 119(3) yes
C1 . N1 . C3 . 126(3) yes
C2 . N1 . C3 . 115(3) yes
C7 . N3 . C8 . 123(3) yes
C7 . N3 . C9 . 113(3) yes
C8 . N3 . C9 . 123(3) yes
C13 . N5 . C15 . 127(3) yes
C13 . N5 . C14 . 114(3) yes
C15 . N5 . C14 . 119(3) yes
C16 . N6 . C18 . 117(3) yes
C16 . N6 . C17 . 120(3) yes
C18 . N6 . C17 . 122(3) yes
C10 . N4 . C12 . 124(3) yes
C10 . N4 . C11 . 114(3) yes
C12 . N4 . C11 . 121(3) yes
N3 . C7 . O5 . 123(3) yes
N3 . C7 . H71 . 118.6 no
O5 . C7 . H71 . 118.1 no
N1 . C1 . O3 . 123(3) yes
N1 . C1 . H11 . 118.7 no
O3 . C1 . H11 . 118.7 no
N3 . C8 . H81 . 108.6 no
N3 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 108.4 no
N3 . C8 . H83 . 110.3 no
H81 . C8 . H83 . 108.9 no
H82 . C8 . H83 . 111.0 no
N6 . C16 . O8 . 122(3) yes
N6 . C16 . H161 . 118.8 no
O8 . C16 . H161 . 119.2 no
N5 . C13 . O7 . 116(3) yes
N5 . C13 . H131 . 121.5 no
O7 . C13 . H131 . 122.6 no
N4 . C10 . O6 . 122(3) yes
N4 . C10 . H101 . 117.7 no
O6 . C10 . H101 . 120.0 no
N5 . C15 . H151 . 111.9 no
N5 . C15 . H152 . 108.3 no
H151 . C15 . H152 . 110.9 no
N5 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 110.1 no
H152 . C15 . H153 . 106.2 no
N3 . C9 . H91 . 109.2 no
N3 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
N3 . C9 . H93 . 109.6 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N1 . C2 . H21 . 107.1 no
N1 . C2 . H22 . 107.5 no
H21 . C2 . H22 . 110.8 no
N1 . C2 . H23 . 107.4 no
H21 . C2 . H23 . 111.8 no
H22 . C2 . H23 . 111.9 no
N6 . C18 . H181 . 110.2 no
N6 . C18 . H182 . 111.1 no
H181 . C18 . H182 . 107.7 no
N6 . C18 . H183 . 111.4 no
H181 . C18 . H183 . 107.6 no
H182 . C18 . H183 . 108.6 no
N1 . C3 . H31 . 109.6 no
N1 . C3 . H32 . 110.2 no
H31 . C3 . H32 . 106.7 no
N1 . C3 . H33 . 111.3 no
H31 . C3 . H33 . 109.1 no
H32 . C3 . H33 . 109.9 no
N6 . C17 . H171 . 108.3 no
N6 . C17 . H172 . 110.5 no
H171 . C17 . H172 . 108.3 no
N6 . C17 . H173 . 110.4 no
H171 . C17 . H173 . 107.7 no
H172 . C17 . H173 . 111.5 no
N5 . C14 . H141 . 108.9 no
N5 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 114.4 no
N5 . C14 . H143 . 106.6 no
H141 . C14 . H143 . 107.5 no
H142 . C14 . H143 . 109.1 no
N4 . C12 . H121 . 111.7 no
N4 . C12 . H122 . 106.9 no
H121 . C12 . H122 . 114.2 no
N4 . C12 . H123 . 105.6 no
H121 . C12 . H123 . 112.3 no
H122 . C12 . H123 . 105.6 no
N4 . C11 . H111 . 101.7 no
N4 . C11 . H112 . 112.7 no
H111 . C11 . H112 . 103.3 no
N4 . C11 . H113 . 113.2 no
H111 . C11 . H113 . 104.0 no
H112 . C11 . H113 . 119.3 no
C4 . N2 . C6 . 121(3) yes
C4 . N2 . C5 . 125(3) yes
C6 . N2 . C5 . 114(3) yes
N2 . C4 . O4 . 124(3) yes
N2 . C4 . H41 . 119.4 no
O4 . C4 . H41 . 116.1 no
N2 . C6 . H61 . 114.0 no
N2 . C6 . H62 . 108.7 no
H61 . C6 . H62 . 108.2 no
N2 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 111.4 no
H62 . C6 . H63 . 104.5 no
N2 . C5 . H51 . 105.9 no
N2 . C5 . H52 . 111.6 no
H51 . C5 . H52 . 102.5 no
N2 . C5 . H53 . 114.0 no
H51 . C5 . H53 . 106.6 no
H52 . C5 . H53 . 115.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I9 . Cu5 . 2.729(5) yes
I9 . Cu4 . 2.696(5) yes
I9 . Cu7 . 2.668(5) yes
I9 . Cu6 . 2.635(5) yes
I5 . Cu4 . 2.708(5) yes
I5 . Cu2 . 2.648(5) yes
I5 . Cu6 . 2.697(6) yes
Cu5 . Cu4 . 2.860(6) yes
Cu5 . Cu3 . 3.035(6) yes
Cu5 . I7 . 2.673(5) yes
Cu5 . I4 . 2.676(5) yes
Cu5 . I8 . 2.603(5) yes
Cu4 . I10 3_646 2.608(5) yes
Cu4 . Cu2 . 3.030(7) yes
Cu4 . Cu6 . 3.045(7) yes
Cu4 . I4 . 2.672(5) yes
Cu2 . Cu3 . 2.826(6) yes
Cu2 . Cu6 . 3.201(7) yes
Cu2 . I6 . 2.731(5) yes
Cu2 . I4 . 2.693(5) yes
Cu2 . I2 . 2.618(5) yes
Cu3 . Cu7 . 3.112(7) yes
Cu3 . I6 . 2.737(5) yes
Cu3 . I7 . 2.609(5) yes
Cu3 . I4 . 2.699(5) yes
Cu3 . I3 . 2.614(5) yes
Cu7 . Cu6 . 2.930(7) yes
Cu7 . I6 . 2.751(5) yes
Cu7 . I7 . 2.640(5) yes
Cu7 . I10 . 2.592(5) yes
Cu6 . I8 3_656 2.593(5) yes
Cu6 . I6 . 2.744(6) yes
I2 . Cu1 . 2.583(7) yes
I3 . Cu1 . 2.550(6) yes
Y1 . O5 . 2.32(2) yes
Y1 . O2 . 2.41(2) yes
Y1 . O1 . 2.42(2) yes
Y1 . O3 . 2.289(19) yes
Y1 . O8 . 2.249(19) yes
Y1 . O4 . 2.31(2) yes
Y1 . O7 . 2.39(2) yes
Y1 . O6 . 2.29(2) yes
I1 . Cu1 . 2.536(6) yes
O5 . C7 . 1.28(3) yes
O3 . C1 . 1.25(3) yes
O8 . C16 . 1.27(3) yes
O4 . C4 . 1.25(3) yes
O7 . C13 . 1.26(3) yes
O6 . C10 . 1.24(3) yes
N1 . C1 . 1.32(3) yes
N1 . C2 . 1.53(4) yes
N1 . C3 . 1.49(4) yes
N3 . C7 . 1.30(3) yes
N3 . C8 . 1.46(4) yes
N3 . C9 . 1.49(4) yes
N5 . C13 . 1.42(3) yes
N5 . C15 . 1.48(4) yes
N5 . C14 . 1.49(4) yes
N6 . C16 . 1.36(3) yes
N6 . C18 . 1.47(4) yes
N6 . C17 . 1.46(4) yes
N4 . C10 . 1.36(3) yes
N4 . C12 . 1.51(4) yes
N4 . C11 . 1.47(4) yes
C7 . H71 . 0.986 no
C1 . H11 . 1.012 no
C8 . H81 . 1.020 no
C8 . H82 . 0.994 no
C8 . H83 . 0.987 no
C16 . H161 . 1.005 no
C13 . H131 . 0.977 no
C10 . H101 . 1.010 no
C15 . H151 . 0.967 no
C15 . H152 . 1.016 no
C15 . H153 . 1.026 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 0.999 no
C2 . H21 . 0.992 no
C2 . H22 . 0.991 no
C2 . H23 . 0.979 no
C18 . H181 . 1.018 no
C18 . H182 . 1.005 no
C18 . H183 . 1.006 no
C3 . H31 . 1.022 no
C3 . H32 . 1.013 no
C3 . H33 . 0.982 no
C17 . H171 . 1.030 no
C17 . H172 . 0.984 no
C17 . H173 . 0.991 no
C14 . H141 . 0.982 no
C14 . H142 . 0.961 no
C14 . H143 . 1.042 no
C12 . H121 . 0.930 no
C12 . H122 . 1.015 no
C12 . H123 . 1.036 no
C11 . H111 . 1.126 no
C11 . H112 . 0.952 no
C11 . H113 . 0.941 no
N2 . C4 . 1.33(3) yes
N2 . C6 . 1.47(4) yes
N2 . C5 . 1.41(4) yes
C4 . H41 . 0.958 no
C6 . H61 . 0.963 no
C6 . H62 . 1.051 no
C6 . H63 . 1.014 no
C5 . H51 . 1.095 no
C5 . H52 . 0.997 no
C5 . H53 . 0.939 no
