#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:34:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180268 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115415.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_7115415
loop_
_publ_author_name
'Jun-Hao Wang'
'Mian Li'
'Ji Zheng'
'Xiao-Chun Huang'
'Dan Li'
_publ_section_title
;
 A dual-emitting Cu6-Cu2-Cu6 cluster as a self-calibrated, wide-range
 luminescent molecular thermometer
;
_journal_name_full               Chem.Commun.
_journal_page_first              9115
_journal_paper_doi               10.1039/C4cc04100C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C57 H69 Cu7 I N15'
_chemical_formula_weight         1536.02
_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                102.410(4)
_cell_angle_beta                 99.703(4)
_cell_angle_gamma                99.900(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1825(3)
_cell_length_b                   16.4791(7)
_cell_length_c                   23.3979(11)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.9700
_cell_measurement_theta_min      2.8098
_cell_volume                     3327.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21474
_diffrn_reflns_theta_full        70.10
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.121
_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     739
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0527
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                8055
_reflns_number_total             12166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04100c2.cif
_cod_data_source_block           dimer-RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'ttriclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3327.7(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7115415
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
I1 I 1.32349(6) 0.39251(3) 0.43826(2) 0.07280(18) Uani 1 1 d .
Cu3 Cu 0.78513(12) 0.94894(6) 0.31092(5) 0.0589(3) Uani 1 1 d .
Cu1 Cu 0.67591(11) 0.77104(6) 0.21013(4) 0.0568(2) Uani 1 1 d .
Cu2 Cu 0.55574(12) 0.93429(6) 0.18897(4) 0.0610(3) Uani 1 1 d .
Cu6 Cu 1.13722(12) 0.97317(6) 0.23270(4) 0.0602(3) Uani 1 1 d .
Cu4 Cu 1.02087(12) 0.79427(6) 0.13828(4) 0.0610(3) Uani 1 1 d .
Cu5 Cu 0.93079(13) 0.96524(6) 0.10764(5) 0.0639(3) Uani 1 1 d .
Cu7 Cu 1.43916(11) 0.55315(6) 0.47725(4) 0.0542(2) Uani 1 1 d .
N11 N 1.3444(5) 0.6301(3) 0.4341(2) 0.0434(10) Uani 1 1 d .
N15 N 1.1624(6) 0.8036(3) 0.2075(2) 0.0540(12) Uani 1 1 d .
N13 N 0.8027(6) 0.7781(3) 0.2824(2) 0.0501(12) Uani 1 1 d .
N4 N 0.8949(7) 0.7889(4) 0.0658(2) 0.0589(14) Uani 1 1 d .
N2 N 0.5334(7) 0.7607(4) 0.1410(2) 0.0585(13) Uani 1 1 d .
N3 N 0.4852(7) 0.8311(4) 0.1318(2) 0.0578(13) Uani 1 1 d .
N9 N 0.9982(7) 1.0697(3) 0.1639(2) 0.0605(14) Uani 1 1 d .
N10 N 1.0804(7) 1.0703(3) 0.2181(3) 0.0600(14) Uani 1 1 d .
N12 N 0.8442(6) 0.8526(3) 0.3259(2) 0.0539(12) Uani 1 1 d .
N14 N 1.2121(6) 0.8812(3) 0.2474(2) 0.0548(13) Uani 1 1 d .
N7 N 0.6189(7) 1.0376(3) 0.2456(3) 0.0574(13) Uani 1 1 d .
N8 N 0.7133(7) 1.0428(3) 0.2984(3) 0.0592(14) Uani 1 1 d .
N6 N 0.9343(7) 1.4567(3) 0.3284(2) 0.0571(14) Uani 1 1 d .
N5 N 0.8721(7) 0.8619(4) 0.0512(3) 0.0622(14) Uani 1 1 d .
N1 N 0.2956(9) 0.5790(5) -0.1539(3) 0.082(2) Uani 1 1 d .
C20 C 0.7104(9) 1.4480(4) 0.3708(3) 0.0651(19) Uani 1 1 d .
H20A H 0.7584 1.5066 0.3892 0.098 Uiso 1 1 calc R
H20B H 0.6888 1.4196 0.4011 0.098 Uiso 1 1 calc R
H20C H 0.6177 1.4450 0.3435 0.098 Uiso 1 1 calc R
C40 C 1.2048(6) 0.6440(3) 0.4396(2) 0.0404(12) Uani 1 1 d .
C41 C 1.1356(6) 0.6930(3) 0.4064(3) 0.0411(12) Uani 1 1 d .
C50 C 0.9117(7) 0.8362(4) 0.3765(3) 0.0518(14) Uani 1 1 d .
C42 C 1.2127(6) 0.7285(4) 0.3690(3) 0.0425(12) Uani 1 1 d .
H42 H 1.1687 0.7625 0.3474 0.051 Uiso 1 1 calc R
C43 C 1.3551(6) 0.7145(3) 0.3628(3) 0.0432(12) Uani 1 1 d .
C49 C 0.9124(6) 0.7509(4) 0.3660(3) 0.0471(13) Uani 1 1 d .
C56 C 1.3203(7) 0.8746(4) 0.2915(3) 0.0499(14) Uani 1 1 d .
C23 C 0.8804(8) 1.2851(4) 0.2813(3) 0.0594(17) Uani 1 1 d .
H23 H 0.8620 1.2267 0.2650 0.071 Uiso 1 1 calc R
C48 C 0.8435(7) 0.7167(4) 0.3063(3) 0.0482(13) Uani 1 1 d .
C55 C 1.3405(7) 0.7905(4) 0.2802(3) 0.0484(13) Uani 1 1 d .
C29 C 0.7305(8) 1.1215(4) 0.3337(3) 0.0593(16) Uani 1 1 d .
C21 C 0.8141(8) 1.4056(4) 0.3370(3) 0.0532(15) Uani 1 1 d .
C12 C 0.4531(8) 0.6944(5) 0.0975(3) 0.0602(16) Uani 1 1 d .
C54 C 1.2390(8) 0.7494(4) 0.2274(3) 0.0508(14) Uani 1 1 d .
C44 C 1.4169(6) 0.6646(4) 0.3965(3) 0.0454(13) Uani 1 1 d .
C18 C 0.8388(8) 0.7234(4) 0.0166(3) 0.0587(16) Uani 1 1 d .
C10 C 0.3760(8) 0.8085(5) 0.0825(3) 0.0605(16) Uani 1 1 d .
C37 C 0.9974(9) 1.1506(4) 0.1625(3) 0.0619(17) Uani 1 1 d .
C46 C 0.9772(7) 0.7050(5) 0.4103(3) 0.0534(15) Uani 1 1 d .
H46A H 0.9110 0.6497 0.4034 0.064 Uiso 1 1 calc R
H46B H 0.9791 0.7370 0.4505 0.064 Uiso 1 1 calc R
C22 C 0.7817(8) 1.3175(4) 0.3147(3) 0.0564(16) Uani 1 1 d .
C3 C 0.3150(8) 0.6503(5) -0.0515(3) 0.0620(17) Uani 1 1 d .
C31 C 0.5782(8) 1.1119(4) 0.2481(3) 0.0587(16) Uani 1 1 d .
C25 C 1.0272(8) 1.4233(4) 0.2969(3) 0.0527(15) Uani 1 1 d .
C30 C 0.6448(8) 1.1675(4) 0.3042(3) 0.0571(15) Uani 1 1 d .
C35 C 1.1291(8) 1.1507(4) 0.2494(3) 0.0583(16) Uani 1 1 d .
C4 C 0.4644(8) 0.6850(5) -0.0482(3) 0.0638(18) Uani 1 1 d .
H4 H 0.5214 0.7216 -0.0124 0.077 Uiso 1 1 calc R
C39 C 1.1311(8) 0.6015(5) 0.4809(3) 0.0580(16) Uani 1 1 d .
H39A H 1.0564 0.5519 0.4579 0.087 Uiso 1 1 calc R
H39B H 1.0834 0.6403 0.5041 0.087 Uiso 1 1 calc R
H39C H 1.2062 0.5850 0.5073 0.087 Uiso 1 1 calc R
C16 C 0.8023(8) 0.8419(5) -0.0069(3) 0.0636(17) Uani 1 1 d .
C6 C 0.4413(10) 0.6124(5) -0.1493(3) 0.0694(19) Uani 1 1 d .
C24 C 1.0031(8) 1.3359(4) 0.2714(3) 0.0542(15) Uani 1 1 d .
C26 C 1.1613(9) 1.4851(4) 0.2911(4) 0.0688(19) Uani 1 1 d .
H26A H 1.1563 1.5419 0.3102 0.103 Uiso 1 1 calc R
H26B H 1.1606 1.4807 0.2494 0.103 Uiso 1 1 calc R
H26C H 1.2528 1.4721 0.3098 0.103 Uiso 1 1 calc R
C11 C 0.3498(8) 0.7218(5) 0.0590(3) 0.0594(16) Uani 1 1 d .
C27 C 0.6473(9) 1.2613(4) 0.3254(4) 0.0658(18) Uani 1 1 d .
H27A H 0.5556 1.2731 0.3047 0.079 Uiso 1 1 calc R
H27B H 0.6481 1.2749 0.3679 0.079 Uiso 1 1 calc R
C36 C 1.0795(8) 1.2038(4) 0.2158(3) 0.0581(16) Uani 1 1 d .
C52 C 1.4363(7) 0.7522(4) 0.3201(3) 0.0520(14) Uani 1 1 d .
H52A H 1.5239 0.7956 0.3433 0.062 Uiso 1 1 calc R
H52B H 1.4724 0.7079 0.2955 0.062 Uiso 1 1 calc R
C5 C 0.5331(8) 0.6668(5) -0.0969(3) 0.0622(17) Uani 1 1 d .
C45 C 1.5666(8) 0.6426(5) 0.3909(4) 0.0664(19) Uani 1 1 d .
H45A H 1.5924 0.6090 0.4184 0.100 Uiso 1 1 calc R
H45B H 1.6430 0.6940 0.4002 0.100 Uiso 1 1 calc R
H45C H 1.5602 0.6108 0.3507 0.100 Uiso 1 1 calc R
C14 C 0.6966(9) 0.7039(6) -0.0921(3) 0.073(2) Uani 1 1 d .
H14A H 0.7037 0.7402 -0.1196 0.088 Uiso 1 1 calc R
H14B H 0.7466 0.6580 -0.1048 0.088 Uiso 1 1 calc R
C2 C 0.2329(9) 0.5964(5) -0.1072(4) 0.072(2) Uani 1 1 d .
C33 C 1.1105(9) 1.3004(4) 0.2356(4) 0.0667(19) Uani 1 1 d .
H33A H 1.2127 1.3210 0.2595 0.080 Uiso 1 1 calc R
H33B H 1.1060 1.3225 0.2002 0.080 Uiso 1 1 calc R
C19 C 0.8375(10) 0.6333(5) 0.0200(4) 0.079(2) Uani 1 1 d .
H19A H 0.9198 0.6326 0.0512 0.119 Uiso 1 1 calc R
H19B H 0.8485 0.6004 -0.0176 0.119 Uiso 1 1 calc R
H19C H 0.7434 0.6091 0.0287 0.119 Uiso 1 1 calc R
C53 C 1.2075(11) 0.6580(5) 0.1945(4) 0.072(2) Uani 1 1 d .
H53A H 1.1165 0.6282 0.2023 0.109 Uiso 1 1 calc R
H53B H 1.2905 0.6333 0.2077 0.109 Uiso 1 1 calc R
H53C H 1.1952 0.6535 0.1523 0.109 Uiso 1 1 calc R
C47 C 0.8152(10) 0.6279(5) 0.2702(4) 0.075(2) Uani 1 1 d .
H47A H 0.7164 0.5982 0.2712 0.113 Uiso 1 1 calc R
H47B H 0.8900 0.6001 0.2865 0.113 Uiso 1 1 calc R
H47C H 0.8207 0.6276 0.2296 0.113 Uiso 1 1 calc R
C32 C 0.4795(11) 1.1278(6) 0.1958(4) 0.081(2) Uani 1 1 d .
H32A H 0.5381 1.1675 0.1794 0.121 Uiso 1 1 calc R
H32B H 0.3980 1.1510 0.2087 0.121 Uiso 1 1 calc R
H32C H 0.4390 1.0753 0.1658 0.121 Uiso 1 1 calc R
C17 C 0.7796(8) 0.7549(5) -0.0307(3) 0.0607(17) Uani 1 1 d .
C51 C 0.9746(11) 0.9057(5) 0.4334(4) 0.085(3) Uani 1 1 d .
H51A H 0.9813 0.9602 0.4243 0.128 Uiso 1 1 calc R
H51B H 1.0736 0.9003 0.4510 0.128 Uiso 1 1 calc R
H51C H 0.9091 0.9009 0.4610 0.128 Uiso 1 1 calc R
C57 C 1.3918(10) 0.9476(5) 0.3428(4) 0.075(2) Uani 1 1 d .
H57A H 1.3859 0.9995 0.3311 0.113 Uiso 1 1 calc R
H57B H 1.4960 0.9461 0.3558 0.113 Uiso 1 1 calc R
H57C H 1.3403 0.9448 0.3750 0.113 Uiso 1 1 calc R
C13 C 0.4786(12) 0.6048(5) 0.0940(4) 0.086(3) Uani 1 1 d .
H13A H 0.5751 0.6076 0.1187 0.129 Uiso 1 1 calc R
H13B H 0.4768 0.5772 0.0533 0.129 Uiso 1 1 calc R
H13C H 0.4001 0.5730 0.1079 0.129 Uiso 1 1 calc R
C8 C 0.2424(9) 0.6694(6) 0.0026(4) 0.075(2) Uani 1 1 d .
H8A H 0.1624 0.6989 -0.0068 0.090 Uiso 1 1 calc R
H8B H 0.1963 0.6159 0.0097 0.090 Uiso 1 1 calc R
C34 C 1.2205(11) 1.1721(6) 0.3122(4) 0.083(2) Uani 1 1 d .
H34A H 1.1896 1.1275 0.3310 0.124 Uiso 1 1 calc R
H34B H 1.2045 1.2248 0.3344 0.124 Uiso 1 1 calc R
H34C H 1.3259 1.1776 0.3114 0.124 Uiso 1 1 calc R
C15 C 0.7569(13) 0.9070(7) -0.0368(4) 0.095(3) Uani 1 1 d .
H15A H 0.6520 0.9067 -0.0376 0.142 Uiso 1 1 calc R
H15B H 0.7723 0.8944 -0.0771 0.142 Uiso 1 1 calc R
H15C H 0.8171 0.9621 -0.0152 0.142 Uiso 1 1 calc R
C9 C 0.3020(11) 0.8718(6) 0.0591(4) 0.086(3) Uani 1 1 d .
H9A H 0.2839 0.9123 0.0918 0.129 Uiso 1 1 calc R
H9B H 0.2076 0.8430 0.0320 0.129 Uiso 1 1 calc R
H9C H 0.3669 0.9008 0.0382 0.129 Uiso 1 1 calc R
C38 C 0.9106(12) 1.1728(6) 0.1103(4) 0.091(3) Uani 1 1 d .
H38A H 0.9509 1.1547 0.0756 0.136 Uiso 1 1 calc R
H38B H 0.9190 1.2333 0.1189 0.136 Uiso 1 1 calc R
H38C H 0.8061 1.1447 0.1029 0.136 Uiso 1 1 calc R
C7 C 0.4996(13) 0.5907(7) -0.2054(4) 0.105(4) Uani 1 1 d .
H7A H 0.5812 0.5622 -0.1985 0.158 Uiso 1 1 calc R
H7B H 0.5353 0.6419 -0.2168 0.158 Uiso 1 1 calc R
H7C H 0.4196 0.5539 -0.2369 0.158 Uiso 1 1 calc R
C1 C 0.0673(11) 0.5551(7) -0.1153(5) 0.099(3) Uani 1 1 d .
H1A H 0.0261 0.5272 -0.1568 0.148 Uiso 1 1 calc R
H1B H 0.0126 0.5979 -0.1024 0.148 Uiso 1 1 calc R
H1C H 0.0583 0.5140 -0.0919 0.148 Uiso 1 1 calc R
C28 C 0.8321(12) 1.1480(6) 0.3952(4) 0.090(3) Uani 1 1 d .
H28A H 0.7715 1.1489 0.4249 0.135 Uiso 1 1 calc R
H28B H 0.8935 1.2038 0.4012 0.135 Uiso 1 1 calc R
H28C H 0.8961 1.1082 0.3988 0.135 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
Cu7 I1 Cu7 59.59(3) 2_866 .
N8 Cu3 N12 175.6(3) . .
N8 Cu3 Cu2 60.42(18) . .
N12 Cu3 Cu2 119.33(17) . .
N8 Cu3 Cu1 119.92(18) . .
N12 Cu3 Cu1 59.98(17) . .
Cu2 Cu3 Cu1 59.50(3) . .
N13 Cu1 N2 174.5(3) . .
N13 Cu1 Cu2 119.25(16) . .
N2 Cu1 Cu2 60.97(17) . .
N13 Cu1 Cu3 59.65(16) . .
N2 Cu1 Cu3 120.53(17) . .
Cu2 Cu1 Cu3 59.66(3) . .
N7 Cu2 N3 177.9(3) . .
N7 Cu2 Cu1 121.21(16) . .
N3 Cu2 Cu1 60.27(16) . .
N7 Cu2 Cu3 60.37(16) . .
N3 Cu2 Cu3 121.05(17) . .
Cu1 Cu2 Cu3 60.84(3) . .
N14 Cu6 N10 174.7(3) . .
N14 Cu6 Cu4 60.65(16) . .
N10 Cu6 Cu4 121.85(17) . .
N14 Cu6 Cu5 121.91(17) . .
N10 Cu6 Cu5 60.09(17) . .
Cu4 Cu6 Cu5 61.83(3) . .
N15 Cu4 N4 174.4(3) . .
N15 Cu4 Cu6 60.94(16) . .
N4 Cu4 Cu6 118.25(18) . .
N15 Cu4 Cu5 119.56(16) . .
N4 Cu4 Cu5 59.15(17) . .
Cu6 Cu4 Cu5 59.13(3) . .
N5 Cu5 N9 177.6(3) . .
N5 Cu5 Cu6 117.91(18) . .
N9 Cu5 Cu6 61.35(17) . .
N5 Cu5 Cu4 58.96(18) . .
N9 Cu5 Cu4 120.38(17) . .
Cu6 Cu5 Cu4 59.04(3) . .
N11 Cu7 Cu7 174.70(16) . 2_866
N11 Cu7 I1 122.76(14) . 2_866
Cu7 Cu7 I1 60.44(4) 2_866 2_866
N11 Cu7 I1 116.65(14) . .
Cu7 Cu7 I1 59.97(4) 2_866 .
I1 Cu7 I1 120.41(3) 2_866 .
C44 N11 C40 119.8(4) . .
C44 N11 Cu7 119.1(4) . .
C40 N11 Cu7 121.0(4) . .
C54 N15 N14 108.1(5) . .
C54 N15 Cu4 133.5(4) . .
N14 N15 Cu4 118.2(4) . .
C48 N13 N12 108.3(5) . .
C48 N13 Cu1 130.2(5) . .
N12 N13 Cu1 120.2(4) . .
C18 N4 N5 108.4(5) . .
C18 N4 Cu4 130.5(5) . .
N5 N4 Cu4 119.8(4) . .
C12 N2 N3 108.0(5) . .
C12 N2 Cu1 133.1(5) . .
N3 N2 Cu1 118.6(4) . .
C10 N3 N2 108.7(6) . .
C10 N3 Cu2 130.7(5) . .
N2 N3 Cu2 120.2(4) . .
C37 N9 N10 107.9(5) . .
C37 N9 Cu5 134.5(5) . .
N10 N9 Cu5 117.3(4) . .
C35 N10 N9 108.0(5) . .
C35 N10 Cu6 129.7(5) . .
N9 N10 Cu6 121.1(4) . .
C50 N12 N13 107.7(5) . .
C50 N12 Cu3 131.8(4) . .
N13 N12 Cu3 120.0(4) . .
C56 N14 N15 108.1(5) . .
C56 N14 Cu6 131.6(4) . .
N15 N14 Cu6 120.2(4) . .
C31 N7 N8 108.6(6) . .
C31 N7 Cu2 131.7(5) . .
N8 N7 Cu2 119.3(4) . .
C29 N8 N7 107.7(5) . .
C29 N8 Cu3 132.4(5) . .
N7 N8 Cu3 119.8(4) . .
C25 N6 C21 119.7(5) . .
C16 N5 N4 108.0(6) . .
C16 N5 Cu5 130.8(5) . .
N4 N5 Cu5 121.1(4) . .
C2 N1 C6 119.9(6) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N11 C40 C41 120.6(5) . .
N11 C40 C39 116.2(4) . .
C41 C40 C39 123.2(5) . .
C42 C41 C40 118.5(5) . .
C42 C41 C46 120.9(5) . .
C40 C41 C46 120.6(5) . .
N12 C50 C49 109.3(6) . .
N12 C50 C51 121.5(6) . .
C49 C50 C51 129.2(6) . .
C41 C42 C43 121.5(5) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C44 C43 C42 117.1(5) . .
C44 C43 C52 122.2(5) . .
C42 C43 C52 120.7(5) . .
C50 C49 C48 105.3(5) . .
C50 C49 C46 127.1(6) . .
C48 C49 C46 127.6(6) . .
N14 C56 C55 109.0(5) . .
N14 C56 C57 120.9(6) . .
C55 C56 C57 130.0(6) . .
C24 C23 C22 122.6(6) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
N13 C48 C49 109.3(5) . .
N13 C48 C47 121.6(6) . .
C49 C48 C47 129.1(6) . .
C54 C55 C56 104.5(5) . .
C54 C55 C52 127.5(6) . .
C56 C55 C52 127.6(6) . .
N8 C29 C30 109.8(6) . .
N8 C29 C28 120.7(6) . .
C30 C29 C28 129.6(7) . .
N6 C21 C22 122.6(6) . .
N6 C21 C20 116.7(6) . .
C22 C21 C20 120.6(7) . .
N2 C12 C11 109.3(6) . .
N2 C12 C13 121.9(7) . .
C11 C12 C13 128.8(7) . .
N15 C54 C55 110.2(5) . .
N15 C54 C53 121.3(6) . .
C55 C54 C53 128.5(6) . .
N11 C44 C43 122.4(5) . .
N11 C44 C45 116.3(5) . .
C43 C44 C45 121.2(6) . .
N4 C18 C17 109.0(6) . .
N4 C18 C19 120.7(7) . .
C17 C18 C19 130.2(6) . .
N3 C10 C11 109.4(6) . .
N3 C10 C9 122.0(7) . .
C11 C10 C9 128.5(7) . .
N9 C37 C36 109.3(6) . .
N9 C37 C38 122.0(7) . .
C36 C37 C38 128.6(7) . .
C49 C46 C41 113.5(5) . .
C49 C46 H46A 108.9 . .
C41 C46 H46A 108.9 . .
C49 C46 H46B 108.9 . .
C41 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C21 C22 C23 116.0(7) . .
C21 C22 C27 121.8(6) . .
C23 C22 C27 122.2(6) . .
C4 C3 C2 116.6(7) . .
C4 C3 C8 121.3(6) . .
C2 C3 C8 122.0(7) . .
N7 C31 C30 109.4(6) . .
N7 C31 C32 121.7(7) . .
C30 C31 C32 128.9(6) . .
N6 C25 C24 122.2(6) . .
N6 C25 C26 116.0(5) . .
C24 C25 C26 121.8(6) . .
C29 C30 C31 104.4(6) . .
C29 C30 C27 126.1(7) . .
C31 C30 C27 128.7(7) . .
N10 C35 C36 109.7(6) . .
N10 C35 C34 120.6(7) . .
C36 C35 C34 129.6(6) . .
C3 C4 C5 122.0(6) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N5 C16 C17 109.6(7) . .
N5 C16 C15 121.9(7) . .
C17 C16 C15 128.4(7) . .
N1 C6 C5 123.0(7) . .
N1 C6 C7 115.5(7) . .
C5 C6 C7 121.5(8) . .
C23 C24 C25 116.9(6) . .
C23 C24 C33 122.4(6) . .
C25 C24 C33 120.7(6) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C10 C11 C12 104.5(6) . .
C10 C11 C8 128.0(7) . .
C12 C11 C8 127.4(7) . .
C22 C27 C30 113.0(6) . .
C22 C27 H27A 109.0 . .
C30 C27 H27A 109.0 . .
C22 C27 H27B 109.0 . .
C30 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C37 C36 C35 105.0(6) . .
C37 C36 C33 128.8(7) . .
C35 C36 C33 126.1(7) . .
C55 C52 C43 113.8(5) . .
C55 C52 H52A 108.8 . .
C43 C52 H52A 108.8 . .
C55 C52 H52B 108.8 . .
C43 C52 H52B 108.8 . .
H52A C52 H52B 107.7 . .
C6 C5 C4 116.2(7) . .
C6 C5 C14 122.6(7) . .
C4 C5 C14 121.2(6) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C5 C14 C17 114.6(6) . .
C5 C14 H14A 108.6 . .
C17 C14 H14A 108.6 . .
C5 C14 H14B 108.6 . .
C17 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
N1 C2 C3 122.3(7) . .
N1 C2 C1 117.1(7) . .
C3 C2 C1 120.6(8) . .
C24 C33 C36 115.0(6) . .
C24 C33 H33A 108.5 . .
C36 C33 H33A 108.5 . .
C24 C33 H33B 108.5 . .
C36 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C16 C17 C18 105.0(6) . .
C16 C17 C14 128.0(7) . .
C18 C17 C14 126.8(7) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C8 C3 114.3(6) . .
C11 C8 H8A 108.7 . .
C3 C8 H8A 108.7 . .
C11 C8 H8B 108.7 . .
C3 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu7 2.5644(10) 2_866
I1 Cu7 2.5763(11) .
Cu3 N8 1.841(5) .
Cu3 N12 1.845(5) .
Cu3 Cu2 3.1844(14) .
Cu3 Cu1 3.2222(14) .
Cu1 N13 1.853(5) .
Cu1 N2 1.857(5) .
Cu1 Cu2 3.1794(13) .
Cu2 N7 1.849(6) .
Cu2 N3 1.857(6) .
Cu6 N14 1.841(5) .
Cu6 N10 1.848(5) .
Cu6 Cu4 3.1679(14) .
Cu6 Cu5 3.1707(14) .
Cu4 N15 1.858(5) .
Cu4 N4 1.860(5) .
Cu4 Cu5 3.2567(14) .
Cu5 N5 1.847(6) .
Cu5 N9 1.860(5) .
Cu7 N11 2.005(4) .
Cu7 Cu7 2.5543(15) 2_866
Cu7 I1 2.5644(10) 2_866
N11 C44 1.349(8) .
N11 C40 1.361(7) .
N15 C54 1.340(8) .
N15 N14 1.363(7) .
N13 C48 1.333(8) .
N13 N12 1.364(7) .
N4 C18 1.353(8) .
N4 N5 1.358(8) .
N2 C12 1.329(9) .
N2 N3 1.358(8) .
N3 C10 1.331(9) .
N9 C37 1.343(9) .
N9 N10 1.359(8) .
N10 C35 1.326(8) .
N12 C50 1.346(8) .
N14 C56 1.343(8) .
N7 C31 1.334(8) .
N7 N8 1.362(8) .
N8 C29 1.347(9) .
N6 C25 1.331(9) .
N6 C21 1.341(9) .
N5 C16 1.346(9) .
N1 C2 1.320(12) .
N1 C6 1.333(11) .
C20 C21 1.505(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C40 C41 1.392(7) .
C40 C39 1.494(9) .
C41 C42 1.376(8) .
C41 C46 1.516(8) .
C50 C49 1.376(9) .
C50 C51 1.508(10) .
C42 C43 1.392(8) .
C42 H42 0.9300 .
C43 C44 1.383(8) .
C43 C52 1.516(9) .
C49 C48 1.383(9) .
C49 C46 1.510(8) .
C56 C55 1.405(9) .
C56 C57 1.469(10) .
C23 C24 1.367(10) .
C23 C22 1.394(10) .
C23 H23 0.9300 .
C48 C47 1.478(10) .
C55 C54 1.374(9) .
C55 C52 1.487(8) .
C29 C30 1.384(10) .
C29 C28 1.507(11) .
C21 C22 1.393(8) .
C12 C11 1.398(10) .
C12 C13 1.521(11) .
C54 C53 1.491(9) .
C44 C45 1.499(9) .
C18 C17 1.389(11) .
C18 C19 1.503(11) .
C10 C11 1.378(11) .
C10 C9 1.488(11) .
C37 C36 1.369(10) .
C37 C38 1.492(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C22 C27 1.501(11) .
C3 C4 1.375(11) .
C3 C2 1.415(10) .
C3 C8 1.526(12) .
C31 C30 1.398(10) .
C31 C32 1.495(10) .
C25 C24 1.399(8) .
C25 C26 1.502(10) .
C30 C27 1.514(9) .
C35 C36 1.381(10) .
C35 C34 1.500(11) .
C4 C5 1.395(11) .
C4 H4 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C16 C17 1.388(11) .
C16 C15 1.481(12) .
C6 C5 1.392(9) .
C6 C7 1.496(12) .
C24 C33 1.511(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C11 C8 1.495(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C36 C33 1.520(9) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C5 C14 1.496(11) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C14 C17 1.498(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C2 C1 1.518(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.155 0.097 0.805 30 1 ' '
2 0.500 0.000 0.500 244 51 ' '
3 0.163 0.286 0.840 9 0 ' '
4 0.371 -0.003 0.915 29 2 ' '
5 0.636 -0.001 0.090 31 2 ' '
6 0.851 0.899 0.198 29 1 ' '
7 0.837 0.714 0.160 9 0 ' '
