#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:56:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219237.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_7219237
loop_
_publ_author_name
'Pan, Jie'
'Liu, Cai-Ping'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Qian, Jin-Jie'
'Su, Kong-Zhao'
'Wan, Xiu-Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 Diverse architectures and luminescence properties of two novel copper(i)
 coordination polymers assembled from
 2,6-bis[3-(pyrid-4-yl)-1,2,4-triazolyl]pyridine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1541
_journal_paper_doi               10.1039/C4CE02351J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C76 H44 Cu8 N36'
_chemical_formula_weight         1969.79
_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
_audit_update_record
;
2014-11-18 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                116.804(9)
_cell_angle_beta                 92.853(16)
_cell_angle_gamma                107.383(12)
_cell_formula_units_Z            2
_cell_length_a                   15.563(3)
_cell_length_b                   17.642(3)
_cell_length_c                   17.736(5)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5438
_cell_measurement_theta_min      2.6359
_cell_volume                     4049.4(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18483
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0510
_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)+(0.0664P)²+2.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                13159
_reflns_number_total             18483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02351j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219237--7219238.cif.
;
_cod_original_cell_volume        4049.4(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219237
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
Cu6 Cu 0.66343(3) 0.27538(3) 0.13500(3) 0.04194(12) Uani 1 1 d .
Cu3 Cu 0.66526(4) 0.17929(3) 0.23283(3) 0.04580(13) Uani 1 1 d .
Cu2 Cu 0.81773(3) 0.05885(3) 0.20773(3) 0.04439(13) Uani 1 1 d .
Cu4 Cu 0.83811(3) 0.25103(4) 0.24877(3) 0.04694(13) Uani 1 1 d .
Cu7 Cu 0.66775(3) 0.48743(3) 0.19102(4) 0.04592(13) Uani 1 1 d .
Cu5 Cu 0.77945(4) 0.41192(3) 0.30649(3) 0.04904(14) Uani 1 1 d .
Cu8 Cu 0.84483(3) -0.02396(4) 0.34127(4) 0.05160(14) Uani 1 1 d .
Cu1 Cu 0.74170(4) 0.13269(3) 0.35974(3) 0.05323(15) Uani 1 1 d .
N22 N 0.8730(2) 0.28685(19) 0.3669(2) 0.0374(7) Uani 1 1 d .
N25 N 0.8350(2) 0.4640(2) 0.2403(2) 0.0398(7) Uani 1 1 d .
N21 N 0.8426(2) 0.2437(2) 0.4132(2) 0.0383(7) Uani 1 1 d .
N24 N 0.9407(2) 0.4999(2) 0.1704(2) 0.0440(8) Uani 1 1 d .
N16 N 0.5657(2) 0.3114(2) 0.1746(2) 0.0412(7) Uani 1 1 d .
N17 N 0.5690(2) 0.4001(2) 0.2077(2) 0.0434(8) Uani 1 1 d .
N26 N 0.7934(2) 0.4801(2) 0.1823(2) 0.0388(7) Uani 1 1 d .
N23 N 0.9472(2) 0.4221(2) 0.3271(2) 0.0406(7) Uani 1 1 d .
C51 C 0.9222(3) 0.4767(2) 0.2311(3) 0.0393(8) Uani 1 1 d .
N20 N 0.9765(2) 0.3591(2) 0.4915(2) 0.0469(8) Uani 1 1 d .
C50 C 0.9871(3) 0.4674(2) 0.2867(3) 0.0420(9) Uani 1 1 d .
C52 C 0.8593(3) 0.5006(3) 0.1410(3) 0.0425(9) Uani 1 1 d .
N15 N 0.4296(2) 0.3145(2) 0.2095(2) 0.0472(8) Uani 1 1 d .
C45 C 0.9517(3) 0.3555(2) 0.4161(2) 0.0388(8) Uani 1 1 d .
C46 C 1.0010(3) 0.4152(2) 0.3832(3) 0.0420(9) Uani 1 1 d .
C44 C 0.9064(3) 0.2893(3) 0.4871(2) 0.0425(9) Uani 1 1 d .
C43 C 0.9013(3) 0.2649(3) 0.5560(3) 0.0498(10) Uani 1 1 d .
C57 C 0.7595(3) 0.4965(3) 0.0224(3) 0.0524(10) Uani 1 1 d .
H57 H 0.7063 0.4720 0.0379 0.063 Uiso 1 1 calc R
C47 C 1.0968(3) 0.4555(3) 0.4031(3) 0.0598(12) Uani 1 1 d .
H47 H 1.1329 0.4521 0.4440 0.072 Uiso 1 1 calc R
C53 C 0.8460(3) 0.5186(3) 0.0692(3) 0.0472(10) Uani 1 1 d .
C49 C 1.0820(3) 0.5064(3) 0.2998(3) 0.0589(12) Uani 1 1 d .
H49 H 1.1084 0.5354 0.2695 0.071 Uiso 1 1 calc R
C42 C 0.9783(4) 0.3033(3) 0.6228(3) 0.0635(13) Uani 1 1 d .
H42 H 1.0325 0.3455 0.6247 0.076 Uiso 1 1 calc R
N27 N 0.8251(4) 0.5458(4) -0.0744(3) 0.0804(14) Uani 1 1 d .
C48 C 1.1359(3) 0.5004(4) 0.3603(4) 0.0729(15) Uani 1 1 d .
H48 H 1.1998 0.5272 0.3718 0.087 Uiso 1 1 calc R
C54 C 0.9211(4) 0.5567(4) 0.0434(4) 0.0701(14) Uani 1 1 d .
H54 H 0.9806 0.5753 0.0738 0.084 Uiso 1 1 calc R
C39 C 0.8243(4) 0.2021(4) 0.5577(3) 0.0700(14) Uani 1 1 d .
H39 H 0.7709 0.1748 0.5150 0.084 Uiso 1 1 calc R
C56 C 0.7537(4) 0.5114(3) -0.0476(3) 0.0655(13) Uani 1 1 d .
H56 H 0.6952 0.4961 -0.0779 0.079 Uiso 1 1 calc R
C55 C 0.9070(4) 0.5672(5) -0.0291(4) 0.0860(19) Uani 1 1 d .
H55 H 0.9587 0.5909 -0.0469 0.103 Uiso 1 1 calc R
C41 C 0.9731(5) 0.2780(4) 0.6860(3) 0.0820(18) Uani 1 1 d .
H41 H 1.0244 0.3060 0.7311 0.098 Uiso 1 1 calc R
N32 N 0.9654(2) 0.1963(2) 0.1884(2) 0.0392(7) Uani 1 1 d .
N31 N 0.9332(2) 0.1004(2) 0.2796(2) 0.0417(7) Uani 1 1 d .
N34 N 0.8270(2) 0.2384(2) 0.1369(2) 0.0362(7) Uani 1 1 d .
C65 C 1.0380(3) 0.1918(3) 0.2279(3) 0.0415(9) Uani 1 1 d .
N35 N 0.7640(2) 0.2492(2) 0.08986(19) 0.0357(7) Uani 1 1 d .
N33 N 0.8858(2) 0.2479(2) 0.0278(2) 0.0415(7) Uani 1 1 d .
N30 N 0.9421(2) 0.0762(2) 0.3428(2) 0.0441(8) Uani 1 1 d .
N29 N 1.0826(2) 0.1597(2) 0.3436(2) 0.0503(9) Uani 1 1 d .
C69 C 0.9810(3) 0.2316(3) 0.1354(3) 0.0409(8) Uani 1 1 d .
C71 C 0.8018(3) 0.2542(2) 0.0248(2) 0.0371(8) Uani 1 1 d .
C66 C 1.1272(3) 0.2247(3) 0.2176(3) 0.0581(12) Uani 1 1 d .
H66 H 1.1764 0.2227 0.2477 0.070 Uiso 1 1 calc R
C72 C 0.7578(3) 0.2655(3) -0.0425(3) 0.0446(9) Uani 1 1 d .
C70 C 0.8983(3) 0.2383(2) 0.0983(2) 0.0369(8) Uani 1 1 d .
N19 N 0.9001(5) 0.2167(4) 0.6866(3) 0.0905(16) Uani 1 1 d .
C76 C 0.6647(3) 0.2478(3) -0.0599(3) 0.0550(11) Uani 1 1 d .
H76 H 0.6272 0.2287 -0.0279 0.066 Uiso 1 1 calc R
C73 C 0.8090(4) 0.2918(3) -0.0931(3) 0.0612(12) Uani 1 1 d .
H73 H 0.8721 0.3034 -0.0848 0.073 Uiso 1 1 calc R
N36 N 0.6752(4) 0.2842(3) -0.1734(3) 0.0842(15) Uani 1 1 d .
C67 C 1.1416(3) 0.2600(4) 0.1624(4) 0.0662(14) Uani 1 1 d .
H67 H 1.2005 0.2812 0.1538 0.079 Uiso 1 1 calc R
C75 C 0.6268(4) 0.2584(4) -0.1244(4) 0.0759(16) Uani 1 1 d .
H75 H 0.5638 0.2468 -0.1341 0.091 Uiso 1 1 calc R
C74 C 0.7649(5) 0.3010(4) -0.1571(3) 0.0789(17) Uani 1 1 d .
H74 H 0.8004 0.3201 -0.1903 0.095 Uiso 1 1 calc R
C40 C 0.8269(5) 0.1799(5) 0.6227(4) 0.099(2) Uani 1 1 d .
H40 H 0.7744 0.1367 0.6219 0.119 Uiso 1 1 calc R
N7 N 0.6589(2) 0.27743(19) 0.3344(2) 0.0387(7) Uani 1 1 d .
N8 N 0.6964(2) 0.36878(19) 0.3640(2) 0.0371(7) Uani 1 1 d .
N14 N 0.5147(2) 0.1289(2) 0.1404(2) 0.0381(7) Uani 1 1 d .
C64 C 1.0180(3) 0.1503(3) 0.2833(3) 0.0420(9) Uani 1 1 d .
N6 N 0.5885(2) 0.3436(2) 0.4374(2) 0.0450(8) Uani 1 1 d .
C62 C 1.0699(3) 0.1064(3) 0.4518(3) 0.0452(9) Uani 1 1 d .
C58 C 1.0236(3) 0.1132(3) 0.5178(3) 0.0481(10) Uani 1 1 d .
H58 H 0.9698 0.1261 0.5182 0.058 Uiso 1 1 calc R
C63 C 1.0319(3) 0.1139(3) 0.3784(3) 0.0448(9) Uani 1 1 d .
C32 C 0.4819(3) 0.2641(3) 0.1769(3) 0.0412(9) Uani 1 1 d .
C31 C 0.4498(3) 0.1657(3) 0.1447(3) 0.0415(9) Uani 1 1 d .
C61 C 1.1518(3) 0.0906(4) 0.4568(3) 0.0615(12) Uani 1 1 d .
H61 H 1.1875 0.0896 0.4160 0.074 Uiso 1 1 calc R
C27 C 0.4867(3) 0.0379(2) 0.1051(2) 0.0382(8) Uani 1 1 d .
C68 C 1.0676(3) 0.2636(3) 0.1201(3) 0.0542(11) Uani 1 1 d .
H68 H 1.0754 0.2869 0.0821 0.065 Uiso 1 1 calc R
C33 C 0.4866(3) 0.3980(3) 0.2280(3) 0.0468(10) Uani 1 1 d .
C30 C 0.3559(3) 0.1128(3) 0.1159(3) 0.0508(11) Uani 1 1 d .
H30 H 0.3120 0.1399 0.1216 0.061 Uiso 1 1 calc R
N12 N 0.6978(2) 0.0040(2) 0.13785(19) 0.0372(7) Uani 1 1 d .
N13 N 0.6475(2) 0.0589(2) 0.1486(2) 0.0367(7) Uani 1 1 d .
N11 N 0.5512(2) -0.0854(2) 0.0669(2) 0.0420(7) Uani 1 1 d .
C13 C 0.5963(3) 0.2660(2) 0.3801(2) 0.0388(8) Uani 1 1 d .
C14 C 0.6523(3) 0.4063(2) 0.4256(2) 0.0377(8) Uani 1 1 d .
C25 C 0.6370(3) -0.0819(2) 0.0882(2) 0.0376(8) Uani 1 1 d .
C60 C 1.1797(3) 0.0763(3) 0.5230(3) 0.0580(12) Uani 1 1 d .
H60 H 1.2336 0.0640 0.5248 0.070 Uiso 1 1 calc R
C59 C 1.0576(3) 0.1009(3) 0.5827(3) 0.0477(10) Uani 1 1 d .
H59 H 1.0267 0.1079 0.6276 0.057 Uiso 1 1 calc R
C26 C 0.5613(3) 0.0032(2) 0.1055(2) 0.0376(8) Uani 1 1 d .
C28 C 0.3956(3) -0.0182(3) 0.0722(3) 0.0518(11) Uani 1 1 d .
H28 H 0.3791 -0.0811 0.0458 0.062 Uiso 1 1 calc R
C29 C 0.3297(3) 0.0200(3) 0.0791(4) 0.0614(13) Uani 1 1 d .
H29 H 0.2675 -0.0167 0.0589 0.074 Uiso 1 1 calc R
N3 N 0.7124(2) -0.06346(19) 0.2968(2) 0.0379(7) Uani 1 1 d .
N4 N 0.6798(2) 0.0056(2) 0.3166(2) 0.0394(7) Uani 1 1 d .
N5 N 0.5832(2) 0.1139(2) 0.3415(2) 0.0401(7) Uani 1 1 d .
N28 N 1.1318(2) 0.0796(2) 0.5847(2) 0.0512(9) Uani 1 1 d .
C6 C 0.6378(3) -0.1390(2) 0.2665(2) 0.0378(8) Uani 1 1 d .
C12 C 0.5395(3) 0.1733(3) 0.3612(3) 0.0424(9) Uani 1 1 d .
C8 C 0.5336(3) 0.0262(3) 0.3158(3) 0.0422(9) Uani 1 1 d .
C7 C 0.5881(3) -0.0326(3) 0.2977(3) 0.0399(8) Uani 1 1 d .
C10 C 0.3952(3) 0.0569(3) 0.3305(4) 0.0709(15) Uani 1 1 d .
H10 H 0.3319 0.0378 0.3272 0.085 Uiso 1 1 calc R
C11 C 0.4460(3) 0.1484(3) 0.3589(4) 0.0598(12) Uani 1 1 d .
H11 H 0.4177 0.1913 0.3757 0.072 Uiso 1 1 calc R
N2 N 0.5582(2) -0.1229(2) 0.2663(2) 0.0425(7) Uani 1 1 d .
C5 C 0.6427(3) -0.2295(2) 0.2373(2) 0.0382(8) Uani 1 1 d .
C24 C 0.6565(3) -0.1658(3) 0.0592(3) 0.0480(10) Uani 1 1 d .
C1 C 0.5623(3) -0.3053(3) 0.2128(3) 0.0438(9) Uani 1 1 d .
H1 H 0.5046 -0.3001 0.2121 0.053 Uiso 1 1 calc R
C34 C 0.4606(3) 0.4789(3) 0.2693(3) 0.0470(10) Uani 1 1 d .
C4 C 0.7250(3) -0.2447(3) 0.2335(3) 0.0496(10) Uani 1 1 d .
H4 H 0.7797 -0.1973 0.2454 0.060 Uiso 1 1 calc R
C9 C 0.4393(3) -0.0050(3) 0.3075(4) 0.0609(13) Uani 1 1 d .
H9 H 0.4061 -0.0665 0.2869 0.073 Uiso 1 1 calc R
C38 C 0.5197(4) 0.5591(3) 0.3396(3) 0.0593(12) Uani 1 1 d .
H38 H 0.5775 0.5634 0.3615 0.071 Uiso 1 1 calc R
C20 C 0.5841(4) -0.2479(3) 0.0172(3) 0.0650(13) Uani 1 1 d .
H20 H 0.5243 -0.2492 0.0076 0.078 Uiso 1 1 calc R
C35 C 0.3759(3) 0.4775(3) 0.2376(4) 0.0620(12) Uani 1 1 d .
H35 H 0.3341 0.4250 0.1907 0.074 Uiso 1 1 calc R
C23 C 0.7429(4) -0.1698(4) 0.0707(3) 0.0659(13) Uani 1 1 d .
H23 H 0.7944 -0.1164 0.0995 0.079 Uiso 1 1 calc R
C36 C 0.3557(4) 0.5554(4) 0.2770(4) 0.0750(15) Uani 1 1 d .
H36 H 0.3000 0.5545 0.2544 0.090 Uiso 1 1 calc R
C15 C 0.6694(3) 0.5042(3) 0.4757(3) 0.0428(9) Uani 1 1 d .
C2 C 0.5714(3) -0.3880(3) 0.1897(3) 0.0472(10) Uani 1 1 d .
H2 H 0.5176 -0.4384 0.1714 0.057 Uiso 1 1 calc R
C19 C 0.7311(3) 0.5697(3) 0.4631(3) 0.0534(11) Uani 1 1 d .
H19 H 0.7671 0.5536 0.4225 0.064 Uiso 1 1 calc R
C3 C 0.7261(3) -0.3302(3) 0.2120(3) 0.0535(11) Uani 1 1 d .
H3 H 0.7827 -0.3379 0.2120 0.064 Uiso 1 1 calc R
N18 N 0.4116(4) 0.6320(3) 0.3459(3) 0.0795(14) Uani 1 1 d .
N10 N 0.6843(5) -0.3311(4) -0.0021(3) 0.0945(17) Uani 1 1 d .
C16 C 0.6201(4) 0.5349(3) 0.5379(3) 0.0697(14) Uani 1 1 d .
H16 H 0.5779 0.4940 0.5498 0.084 Uiso 1 1 calc R
C37 C 0.4913(5) 0.6328(4) 0.3767(4) 0.0765(16) Uani 1 1 d .
H37 H 0.5301 0.6854 0.4256 0.092 Uiso 1 1 calc R
C21 C 0.5996(5) -0.3282(4) -0.0109(4) 0.0858(19) Uani 1 1 d .
H21 H 0.5492 -0.3826 -0.0370 0.103 Uiso 1 1 calc R
C22 C 0.7529(5) -0.2531(4) 0.0395(4) 0.0840(18) Uani 1 1 d .
H22 H 0.8119 -0.2538 0.0486 0.101 Uiso 1 1 calc R
N1 N 0.6510(2) -0.4014(2) 0.1915(2) 0.0452(8) Uani 1 1 d .
N9 N 0.6902(3) 0.6891(3) 0.5700(3) 0.0744(13) Uani 1 1 d .
C18 C 0.7389(3) 0.6597(3) 0.5113(4) 0.0661(14) Uani 1 1 d .
H18 H 0.7813 0.7026 0.5018 0.079 Uiso 1 1 calc R
C17 C 0.6331(5) 0.6264(4) 0.5827(4) 0.0872(19) Uani 1 1 d .
H17 H 0.5990 0.6448 0.6247 0.105 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
N16 Cu6 N35 172.95(13) .
N16 Cu6 Cu5 87.86(11) .
N35 Cu6 Cu5 92.71(10) .
N16 Cu6 Cu3 95.32(10) .
N35 Cu6 Cu3 91.57(9) .
Cu5 Cu6 Cu3 73.58(3) .
N7 Cu3 N13 160.21(13) .
N7 Cu3 N14 100.84(13) .
N13 Cu3 N14 76.81(12) .
N7 Cu3 Cu4 94.86(10) .
N13 Cu3 Cu4 98.54(10) .
N14 Cu3 Cu4 142.96(8) .
N7 Cu3 Cu6 91.56(10) .
N13 Cu3 Cu6 104.94(10) .
N14 Cu3 Cu6 65.88(7) .
Cu4 Cu3 Cu6 80.47(2) .
N7 Cu3 Cu1 83.07(10) .
N13 Cu3 Cu1 85.35(9) .
N14 Cu3 Cu1 136.13(7) .
Cu4 Cu3 Cu1 78.70(3) .
Cu6 Cu3 Cu1 157.94(2) .
N31 Cu2 N12 172.64(13) .
N31 Cu2 Cu1 89.82(11) .
N12 Cu2 Cu1 89.24(10) .
N31 Cu2 Cu4 91.82(10) .
N12 Cu2 Cu4 94.91(9) .
Cu1 Cu2 Cu4 73.34(2) .
N34 Cu4 N22 167.05(13) .
N34 Cu4 Cu3 94.37(10) .
N22 Cu4 Cu3 96.87(10) .
N34 Cu4 Cu5 88.59(9) .
N22 Cu4 Cu5 87.48(9) .
Cu3 Cu4 Cu5 78.03(3) .
N34 Cu4 Cu2 100.90(9) .
N22 Cu4 Cu2 87.67(9) .
Cu3 Cu4 Cu2 78.41(2) .
Cu5 Cu4 Cu2 155.18(2) .
N17 Cu7 N26 122.91(12) .
N17 Cu7 N1 121.23(13) 1_565
N26 Cu7 N1 115.67(12) 1_565
N8 Cu5 N25 163.63(14) .
N8 Cu5 Cu6 93.30(10) .
N25 Cu5 Cu6 80.35(10) .
N8 Cu5 Cu4 91.12(9) .
N25 Cu5 Cu4 101.39(9) .
Cu6 Cu5 Cu4 73.62(2) .
N30 Cu8 N3 126.65(13) .
N30 Cu8 N28 120.89(14) 2_756
N3 Cu8 N28 110.80(14) 2_756
N21 Cu1 N4 155.98(14) .
N21 Cu1 N5 126.58(12) .
N4 Cu1 N5 76.34(12) .
N21 Cu1 Cu2 92.50(10) .
N4 Cu1 Cu2 79.58(10) .
N5 Cu1 Cu2 119.18(8) .
N21 Cu1 Cu3 92.16(9) .
N4 Cu1 Cu3 106.97(10) .
N5 Cu1 Cu3 62.02(8) .
Cu2 Cu1 Cu3 73.55(3) .
C45 N22 N21 106.3(3) .
C45 N22 Cu4 120.7(3) .
N21 N22 Cu4 131.4(2) .
C51 N25 N26 106.9(3) .
C51 N25 Cu5 123.9(3) .
N26 N25 Cu5 128.3(2) .
C44 N21 N22 105.1(3) .
C44 N21 Cu1 134.6(3) .
N22 N21 Cu1 119.4(2) .
C51 N24 C52 102.8(3) .
C32 N16 N17 105.6(3) .
C32 N16 Cu6 131.4(3) .
N17 N16 Cu6 123.0(2) .
C33 N17 N16 104.9(3) .
C33 N17 Cu7 133.8(3) .
N16 N17 Cu7 119.3(2) .
C52 N26 N25 104.7(3) .
C52 N26 Cu7 136.6(3) .
N25 N26 Cu7 117.8(2) .
C46 N23 C50 118.8(3) .
N24 C51 N25 112.6(3) .
N24 C51 C50 126.7(3) .
N25 C51 C50 120.6(3) .
C45 N20 C44 102.1(3) .
N23 C50 C49 122.6(4) .
N23 C50 C51 114.7(3) .
C49 C50 C51 122.6(4) .
N26 C52 N24 113.0(3) .
N26 C52 C53 125.0(4) .
N24 C52 C53 121.9(4) .
C32 N15 C33 101.9(3) .
N22 C45 N20 113.0(3) .
N22 C45 C46 119.0(3) .
N20 C45 C46 128.0(3) .
N23 C46 C47 122.5(4) .
N23 C46 C45 114.7(3) .
C47 C46 C45 122.7(4) .
N21 C44 N20 113.4(3) .
N21 C44 C43 123.4(4) .
N20 C44 C43 123.2(4) .
C39 C43 C42 116.5(4) .
C39 C43 C44 123.6(4) .
C42 C43 C44 119.9(4) .
C56 C57 C53 119.2(4) .
C56 C57 H57 120.4 .
C53 C57 H57 120.4 .
C48 C47 C46 117.6(4) .
C48 C47 H47 121.2 .
C46 C47 H47 121.2 .
C54 C53 C57 116.6(4) .
C54 C53 C52 120.0(4) .
C57 C53 C52 123.3(4) .
C50 C49 C48 117.2(4) .
C50 C49 H49 121.4 .
C48 C49 H49 121.4 .
C41 C42 C43 119.2(5) .
C41 C42 H42 120.4 .
C43 C42 H42 120.4 .
C56 N27 C55 115.6(4) .
C47 C48 C49 121.2(4) .
C47 C48 H48 119.4 .
C49 C48 H48 119.4 .
C53 C54 C55 119.1(5) .
C53 C54 H54 120.4 .
C55 C54 H54 120.4 .
C40 C39 C43 119.8(6) .
C40 C39 H39 120.1 .
C43 C39 H39 120.1 .
N27 C56 C57 124.8(5) .
N27 C56 H56 117.6 .
C57 C56 H56 117.6 .
N27 C55 C54 124.5(5) .
N27 C55 H55 117.7 .
C54 C55 H55 117.7 .
N19 C41 C42 124.2(6) .
N19 C41 H41 117.9 .
C42 C41 H41 117.9 .
C69 N32 C65 117.4(3) .
C64 N31 N30 105.6(3) .
C64 N31 Cu2 133.6(3) .
N30 N31 Cu2 120.7(2) .
C70 N34 N35 106.3(3) .
C70 N34 Cu4 120.5(2) .
N35 N34 Cu4 131.5(2) .
N32 C65 C66 122.5(4) .
N32 C65 C64 115.9(3) .
C66 C65 C64 121.6(4) .
C71 N35 N34 105.6(3) .
C71 N35 Cu6 133.7(2) .
N34 N35 Cu6 119.4(2) .
C71 N33 C70 102.7(3) .
C63 N30 N31 104.8(3) .
C63 N30 Cu8 131.4(3) .
N31 N30 Cu8 120.7(2) .
C63 N29 C64 101.9(3) .
N32 C69 C68 123.3(4) .
N32 C69 C70 113.7(3) .
C68 C69 C70 122.9(3) .
N33 C71 N35 112.5(3) .
N33 C71 C72 122.8(3) .
N35 C71 C72 124.6(3) .
C67 C66 C65 119.2(4) .
C67 C66 H66 120.4 .
C65 C66 H66 120.4 .
C73 C72 C76 117.1(4) .
C73 C72 C71 120.2(4) .
C76 C72 C71 122.6(4) .
N34 C70 N33 112.8(3) .
N34 C70 C69 120.2(3) .
N33 C70 C69 126.9(3) .
C41 N19 C40 116.5(5) .
C75 C76 C72 120.2(5) .
C75 C76 H76 119.9 .
C72 C76 H76 119.9 .
C72 C73 C74 118.8(5) .
C72 C73 H73 120.6 .
C74 C73 H73 120.6 .
C75 N36 C74 116.6(5) .
C66 C67 C68 119.0(4) .
C66 C67 H67 120.5 .
C68 C67 H67 120.5 .
N36 C75 C76 123.5(5) .
N36 C75 H75 118.3 .
C76 C75 H75 118.3 .
N36 C74 C73 123.8(5) .
N36 C74 H74 118.1 .
C73 C74 H74 118.1 .
N19 C40 C39 123.8(7) .
N19 C40 H40 118.1 .
C39 C40 H40 118.1 .
C13 N7 N8 106.1(3) .
C13 N7 Cu3 122.1(2) .
N8 N7 Cu3 130.1(2) .
C14 N8 N7 105.6(3) .
C14 N8 Cu5 134.8(2) .
N7 N8 Cu5 119.1(2) .
C31 N14 C27 117.8(3) .
C31 N14 Cu3 133.9(3) .
C27 N14 Cu3 102.0(2) .
N31 C64 N29 113.4(3) .
N31 C64 C65 122.8(3) .
N29 C64 C65 123.8(4) .
C13 N6 C14 102.3(3) .
C58 C62 C61 117.3(4) .
C58 C62 C63 120.7(4) .
C61 C62 C63 122.0(4) .
C59 C58 C62 119.6(4) .
C59 C58 H58 120.2 .
C62 C58 H58 120.2 .
N30 C63 N29 114.3(3) .
N30 C63 C62 121.8(4) .
N29 C63 C62 123.9(4) .
N16 C32 N15 113.9(3) .
N16 C32 C31 122.7(3) .
N15 C32 C31 123.3(3) .
N14 C31 C30 122.0(3) .
N14 C31 C32 116.9(3) .
C30 C31 C32 121.0(3) .
C60 C61 C62 119.3(4) .
C60 C61 H61 120.4 .
C62 C61 H61 120.4 .
N14 C27 C28 122.9(3) .
N14 C27 C26 114.5(3) .
C28 C27 C26 122.5(3) .
C67 C68 C69 118.5(4) .
C67 C68 H68 120.7 .
C69 C68 H68 120.7 .
N17 C33 N15 113.7(3) .
N17 C33 C34 124.0(4) .
N15 C33 C34 122.3(4) .
C29 C30 C31 118.8(4) .
C29 C30 H30 120.6 .
C31 C30 H30 120.6 .
C25 N12 N13 105.2(3) .
C25 N12 Cu2 136.0(2) .
N13 N12 Cu2 117.4(2) .
C26 N13 N12 106.2(3) .
C26 N13 Cu3 117.5(2) .
N12 N13 Cu3 132.8(2) .
C25 N11 C26 102.6(3) .
N7 C13 N6 113.5(3) .
N7 C13 C12 120.0(3) .
N6 C13 C12 126.4(3) .
N8 C14 N6 112.5(3) .
N8 C14 C15 125.0(3) .
N6 C14 C15 122.5(3) .
N11 C25 N12 113.0(3) .
N11 C25 C24 120.5(3) .
N12 C25 C24 126.5(3) .
N28 C60 C61 122.5(4) .
N28 C60 H60 118.8 .
C61 C60 H60 118.8 .
N28 C59 C58 123.4(4) .
N28 C59 H59 118.3 .
C58 C59 H59 118.3 .
N13 C26 N11 113.1(3) .
N13 C26 C27 121.7(3) .
N11 C26 C27 125.2(3) .
C29 C28 C27 118.9(4) .
C29 C28 H28 120.5 .
C27 C28 H28 120.5 .
C28 C29 C30 119.5(4) .
C28 C29 H29 120.3 .
C30 C29 H29 120.3 .
C6 N3 N4 105.5(3) .
C6 N3 Cu8 137.9(2) .
N4 N3 Cu8 114.8(2) .
C7 N4 N3 106.3(3) .
C7 N4 Cu1 122.1(2) .
N3 N4 Cu1 131.6(2) .
C12 N5 C8 118.8(3) .
C12 N5 Cu1 132.7(3) .
C8 N5 Cu1 107.9(2) .
C59 N28 C60 117.7(4) .
C59 N28 Cu8 120.8(3) 2_756
C60 N28 Cu8 119.9(3) 2_756
N3 C6 N2 112.9(3) .
N3 C6 C5 123.0(3) .
N2 C6 C5 124.1(3) .
N5 C12 C11 122.4(4) .
N5 C12 C13 115.8(3) .
C11 C12 C13 121.7(4) .
N5 C8 C9 122.2(4) .
N5 C8 C7 114.5(3) .
C9 C8 C7 123.2(3) .
N4 C7 N2 112.9(3) .
N4 C7 C8 118.7(3) .
N2 C7 C8 128.4(3) .
C9 C10 C11 119.7(4) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C12 C11 C10 118.1(4) .
C12 C11 H11 121.0 .
C10 C11 H11 121.0 .
C7 N2 C6 102.4(3) .
C4 C5 C1 116.8(3) .
C4 C5 C6 122.8(3) .
C1 C5 C6 120.4(3) .
C20 C24 C23 116.2(4) .
C20 C24 C25 118.7(4) .
C23 C24 C25 125.1(4) .
C2 C1 C5 117.9(4) .
C2 C1 H1 121.0 .
C5 C1 H1 121.0 .
C38 C34 C35 117.9(4) .
C38 C34 C33 121.4(4) .
C35 C34 C33 120.7(4) .
C5 C4 C3 120.1(4) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C8 C9 C10 118.6(4) .
C8 C9 H9 120.7 .
C10 C9 H9 120.7 .
C37 C38 C34 119.0(5) .
C37 C38 H38 120.5 .
C34 C38 H38 120.5 .
C21 C20 C24 120.5(5) .
C21 C20 H20 119.8 .
C24 C20 H20 119.8 .
C36 C35 C34 118.6(5) .
C36 C35 H35 120.7 .
C34 C35 H35 120.7 .
C24 C23 C22 119.8(5) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
N18 C36 C35 123.6(5) .
N18 C36 H36 118.2 .
C35 C36 H36 118.2 .
C16 C15 C19 115.9(4) .
C16 C15 C14 119.9(4) .
C19 C15 C14 124.2(4) .
N1 C2 C1 125.2(4) .
N1 C2 H2 117.4 .
C1 C2 H2 117.4 .
C15 C19 C18 119.4(4) .
C15 C19 H19 120.3 .
C18 C19 H19 120.3 .
N1 C3 C4 123.4(4) .
N1 C3 H3 118.3 .
C4 C3 H3 118.3 .
C37 N18 C36 117.7(4) .
C22 N10 C21 116.8(5) .
C15 C16 C17 120.2(5) .
C15 C16 H16 119.9 .
C17 C16 H16 119.9 .
N18 C37 C38 123.2(5) .
N18 C37 H37 118.4 .
C38 C37 H37 118.4 .
N10 C21 C20 122.7(6) .
N10 C21 H21 118.7 .
C20 C21 H21 118.7 .
N10 C22 C23 123.9(6) .
N10 C22 H22 118.0 .
C23 C22 H22 118.0 .
C3 N1 C2 116.3(3) .
C3 N1 Cu7 117.5(3) 1_545
C2 N1 Cu7 124.8(3) 1_545
C17 N9 C18 115.3(4) .
N9 C18 C19 124.7(5) .
N9 C18 H18 117.7 .
C19 C18 H18 117.7 .
N9 C17 C16 124.5(5) .
N9 C17 H17 117.8 .
C16 C17 H17 117.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu6 N16 1.868(3) .
Cu6 N35 1.878(3) .
Cu6 Cu5 2.9259(11) .
Cu6 Cu3 2.9261(9) .
Cu3 N7 1.886(3) .
Cu3 N13 1.888(3) .
Cu3 N14 2.455(3) .
Cu3 Cu4 2.5466(9) .
Cu3 Cu1 3.0240(10) .
Cu2 N31 1.880(3) .
Cu2 N12 1.888(3) .
Cu2 Cu1 2.9047(10) .
Cu2 Cu4 3.0386(9) .
Cu4 N34 1.887(3) .
Cu4 N22 1.890(3) .
Cu4 Cu5 2.9932(9) .
Cu7 N17 1.966(3) .
Cu7 N26 2.007(3) .
Cu7 N1 2.051(3) 1_565
Cu5 N8 1.880(3) .
Cu5 N25 1.890(3) .
Cu8 N30 1.941(3) .
Cu8 N3 1.959(3) .
Cu8 N28 2.036(3) 2_756
Cu1 N21 1.881(3) .
Cu1 N4 1.905(3) .
Cu1 N5 2.374(3) .
N22 C45 1.335(5) .
N22 N21 1.366(4) .
N25 C51 1.339(5) .
N25 N26 1.365(4) .
N21 C44 1.339(5) .
N24 C51 1.330(5) .
N24 C52 1.351(5) .
N16 C32 1.335(5) .
N16 N17 1.385(4) .
N17 C33 1.343(5) .
N26 C52 1.344(5) .
N23 C46 1.338(5) .
N23 C50 1.343(5) .
C51 C50 1.471(6) .
N20 C45 1.341(5) .
N20 C44 1.347(5) .
C50 C49 1.387(6) .
C52 C53 1.463(6) .
N15 C32 1.343(5) .
N15 C33 1.348(5) .
C45 C46 1.468(5) .
C46 C47 1.393(6) .
C44 C43 1.465(5) .
C43 C39 1.379(7) .
C43 C42 1.397(6) .
C57 C56 1.383(6) .
C57 C53 1.391(6) .
C57 H57 0.9300 .
C47 C48 1.368(7) .
C47 H47 0.9300 .
C53 C54 1.376(6) .
C49 C48 1.392(7) .
C49 H49 0.9300 .
C42 C41 1.378(7) .
C42 H42 0.9300 .
N27 C56 1.319(7) .
N27 C55 1.322(8) .
C48 H48 0.9300 .
C54 C55 1.396(7) .
C54 H54 0.9300 .
C39 C40 1.378(7) .
C39 H39 0.9300 .
C56 H56 0.9300 .
C55 H55 0.9300 .
C41 N19 1.319(8) .
C41 H41 0.9300 .
N32 C69 1.338(5) .
N32 C65 1.341(5) .
N31 C64 1.328(5) .
N31 N30 1.383(4) .
N34 C70 1.332(5) .
N34 N35 1.367(4) .
C65 C66 1.392(6) .
C65 C64 1.464(5) .
N35 C71 1.347(5) .
N33 C71 1.345(5) .
N33 C70 1.348(5) .
N30 C63 1.332(5) .
N29 C63 1.332(5) .
N29 C64 1.348(5) .
C69 C68 1.389(5) .
C69 C70 1.475(5) .
C71 C72 1.464(5) .
C66 C67 1.373(6) .
C66 H66 0.9300 .
C72 C73 1.373(6) .
C72 C76 1.376(6) .
N19 C40 1.330(8) .
C76 C75 1.371(6) .
C76 H76 0.9300 .
C73 C74 1.393(7) .
C73 H73 0.9300 .
N36 C75 1.322(7) .
N36 C74 1.325(8) .
C67 C68 1.376(6) .
C67 H67 0.9300 .
C75 H75 0.9300 .
C74 H74 0.9300 .
C40 H40 0.9300 .
N7 C13 1.325(5) .
N7 N8 1.363(4) .
N8 C14 1.341(5) .
N14 C31 1.343(5) .
N14 C27 1.344(5) .
N6 C13 1.334(5) .
N6 C14 1.350(5) .
C62 C58 1.383(6) .
C62 C61 1.391(6) .
C62 C63 1.478(5) .
C58 C59 1.374(6) .
C58 H58 0.9300 .
C32 C31 1.465(5) .
C31 C30 1.395(5) .
C61 C60 1.383(6) .
C61 H61 0.9300 .
C27 C28 1.374(5) .
C27 C26 1.467(5) .
C68 H68 0.9300 .
C33 C34 1.473(5) .
C30 C29 1.372(6) .
C30 H30 0.9300 .
N12 C25 1.351(5) .
N12 N13 1.374(4) .
N13 C26 1.335(5) .
N11 C25 1.344(5) .
N11 C26 1.346(5) .
C13 C12 1.477(5) .
C14 C15 1.471(5) .
C25 C24 1.465(5) .
C60 N28 1.345(6) .
C60 H60 0.9300 .
C59 N28 1.321(5) .
C59 H59 0.9300 .
C28 C29 1.369(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
N3 C6 1.335(4) .
N3 N4 1.367(4) .
N4 C7 1.333(5) .
N5 C12 1.342(5) .
N5 C8 1.347(5) .
N28 Cu8 2.036(3) 2_756
C6 N2 1.351(5) .
C6 C5 1.468(5) .
C12 C11 1.380(6) .
C8 C9 1.379(6) .
C8 C7 1.467(5) .
C7 N2 1.341(5) .
C10 C9 1.379(6) .
C10 C11 1.397(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C5 C4 1.384(5) .
C5 C1 1.402(5) .
C24 C20 1.375(6) .
C24 C23 1.378(6) .
C1 C2 1.381(5) .
C1 H1 0.9300 .
C34 C38 1.385(6) .
C34 C35 1.396(6) .
C4 C3 1.386(5) .
C4 H4 0.9300 .
C9 H9 0.9300 .
C38 C37 1.386(6) .
C38 H38 0.9300 .
C20 C21 1.376(7) .
C20 H20 0.9300 .
C35 C36 1.374(7) .
C35 H35 0.9300 .
C23 C22 1.379(7) .
C23 H23 0.9300 .
C36 N18 1.334(7) .
C36 H36 0.9300 .
C15 C16 1.376(6) .
C15 C19 1.378(6) .
C2 N1 1.330(5) .
C2 H2 0.9300 .
C19 C18 1.384(6) .
C19 H19 0.9300 .
C3 N1 1.320(5) .
C3 H3 0.9300 .
N18 C37 1.324(7) .
N10 C22 1.306(8) .
N10 C21 1.338(8) .
C16 C17 1.382(7) .
C16 H16 0.9300 .
C37 H37 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
N1 Cu7 2.051(3) 1_545
N9 C17 1.311(7) .
N9 C18 1.324(7) .
C18 H18 0.9300 .
C17 H17 0.9300 .
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 0.000 0.000 0.000 370 69 ' '
2 0.187 0.345 0.649 9 1 ' '
3 0.500 1.000 0.500 186 37 ' '
4 0.307 0.271 0.610 10 1 ' '
5 0.444 0.516 0.011 11 1 ' '
6 0.563 0.482 0.988 10 1 ' '
7 0.694 0.728 0.390 10 1 ' '
8 0.813 0.654 0.351 9 1 ' '
