#------------------------------------------------------------------------------
#$Date: 2019-03-18 09:35:25 +0200 (Mon, 18 Mar 2019) $
#$Revision: 214153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547320.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_1547320
loop_
_publ_author_name
'Heng-Yun Ye'
'Wei-Qiang Liao'
'Qionghua Zhou'
'Yi Zhang'
'Jinlan Wang'
'Yu-Meng You'
'Jin-Yun Wang'
'Zhong-Ning Chen'
'Peng-Fei Li'
'Da-Wei Fu'
'Songping D. Huang'
'and Ren-Gen Xiong'
_publ_section_title
;
 Dielectric and ferroelectric sensing based on molecular recognition in
 Cu(1,10-phenlothroline)2SeO4.(diol) systems
;
_journal_name_full               'Nature Communications'
_journal_page_first              14551
_journal_paper_doi               10.1038/ncomms14551
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C26 H22 Cu N4 O6 Se'
_chemical_formula_weight         628.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 120.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.934(8)
_cell_length_b                   36.37(2)
_cell_length_c                   13.179(8)
_cell_measurement_reflns_used    11005
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.5670
_cell_measurement_theta_min      2.1371
_cell_volume                     7382(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku satrun 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            86278
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.475
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         16511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+17.8646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11518
_reflns_number_total             16511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14551-s2.cif
_cod_data_source_block           glycol-T243K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2019-01-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H66 Cu3 N12 O18 Se3'
_cod_original_formula_weight         1886.92
_cod_original_formula_units_Z            4
_cod_database_code               1547320
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.23273(3) -0.26498(2) -0.72968(5) 0.01890(15) Uani 1 1 d . . . . .
Se2 Se 0.26364(4) -0.56782(2) -0.27054(5) 0.02394(17) Uani 1 1 d . . . . .
Se3 Se 0.26100(4) -0.59842(2) 0.23087(5) 0.02400(17) Uani 1 1 d . . . . .
C22 C 0.0968(4) -0.69634(18) -0.3774(6) 0.0263(14) Uani 1 1 d . . . . .
C24 C 0.4045(4) -0.46979(17) 0.3747(5) 0.0218(13) Uani 1 1 d . . . . .
C25 C 0.4180(4) -0.68253(19) -0.2267(5) 0.0255(14) Uani 1 1 d . . . . .
C26 C 0.4218(4) -0.69693(18) -0.1224(5) 0.0246(14) Uani 1 1 d . . . . .
C28 C 0.0335(4) -0.68907(19) -0.2509(6) 0.0276(14) Uani 1 1 d . . . . .
C31 C 0.4858(4) -0.6895(2) -0.2486(6) 0.0281(15) Uani 1 1 d . . . . .
C32 C 0.4710(4) -0.47824(18) 0.2523(5) 0.0256(14) Uani 1 1 d . . . . .
C33 C 0.0845(4) -0.13636(17) -0.8736(5) 0.0219(13) Uani 1 1 d . . . . .
C34 C 0.1005(4) -0.68177(18) -0.2736(5) 0.0251(14) Uani 1 1 d . . . . .
C35 C 0.1746(5) -0.6461(2) -0.1069(6) 0.0315(16) Uani 1 1 d . . . . .
H35A H 0.2218 -0.6306 -0.0588 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0834(4) -0.48436(19) 0.2242(5) 0.0259(14) Uani 1 1 d . . . . .
C38 C 0.0786(3) -0.46958(17) 0.1200(5) 0.0190(12) Uani 1 1 d . . . . .
C39 C -0.0432(4) -0.7250(2) -0.4339(6) 0.0344(17) Uani 1 1 d . . . . .
H39A H -0.0909 -0.7396 -0.4862 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0244(4) -0.71821(19) -0.4578(5) 0.0272(14) Uani 1 1 d . . . . .
C42 C 0.0187(4) -0.47698(18) 0.2511(5) 0.0251(14) Uani 1 1 d . . . . .
C43 C 0.0187(4) -0.14447(19) -0.7507(6) 0.0289(15) Uani 1 1 d . . . . .
C44 C 0.0942(5) -0.7226(2) -0.5717(6) 0.0397(18) Uani 1 1 d . . . . .
H44A H 0.0941 -0.7310 -0.6392 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4092(4) -0.13575(18) -0.6212(5) 0.0232(13) Uani 1 1 d . . . . .
C46 C 0.3295(4) -0.1883(2) -0.8902(6) 0.0342(17) Uani 1 1 d . . . . .
H46A H 0.2817 -0.2035 -0.9381 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4706(4) -0.14357(18) -0.7498(6) 0.0274(14) Uani 1 1 d . . . . .
C48 C 0.4946(4) -0.71792(18) -0.0408(5) 0.0252(14) Uani 1 1 d . . . . .
C49 C 0.3999(4) -0.48378(17) 0.2688(5) 0.0217(13) Uani 1 1 d . . . . .
C50 C 0.0876(4) -0.15065(17) -0.7697(5) 0.0209(12) Uani 1 1 d . . . . .
C52 C -0.0395(4) -0.71036(19) -0.3347(5) 0.0288(15) Uani 1 1 d . . . . .
H52A H -0.0858 -0.7145 -0.3219 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0254(5) -0.7308(2) -0.5556(6) 0.0363(17) Uani 1 1 d . . . . .
H55A H -0.0211 -0.7450 -0.6122 0.044 Uiso 1 1 calc R U . . .
C56 C 0.0406(5) -0.6741(2) -0.1483(7) 0.0365(17) Uani 1 1 d . . . . .
H56A H -0.0026 -0.6785 -0.1296 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4957(5) -0.73011(19) 0.0590(6) 0.0335(16) Uani 1 1 d . . . . .
H57A H 0.5428 -0.7441 0.1155 0.040 Uiso 1 1 calc R U . . .
C58 C 0.1623(5) -0.7021(2) -0.4883(6) 0.0332(16) Uani 1 1 d . . . . .
H58A H 0.2087 -0.6968 -0.4998 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4051(4) -0.15087(17) -0.7247(5) 0.0219(13) Uani 1 1 d . . . . .
C62 C -0.0577(4) -0.4413(2) 0.0743(6) 0.0337(16) Uani 1 1 d . . . . .
H62A H -0.1065 -0.4271 0.0223 0.040 Uiso 1 1 calc R U . . .
C63 C 0.4780(4) -0.45036(19) 0.4573(5) 0.0277(14) Uani 1 1 d . . . . .
C64 C 0.4795(5) -0.4379(2) 0.5615(6) 0.0378(17) Uani 1 1 d . . . . .
H64A H 0.5281 -0.4252 0.6205 0.045 Uiso 1 1 calc R U . . .
C65 C 0.3436(4) -0.6477(2) -0.3954(6) 0.0313(15) Uani 1 1 d . . . . .
H65A H 0.2964 -0.6324 -0.4447 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0070(4) -0.44763(18) 0.0441(5) 0.0249(13) Uani 1 1 d . . . . .
C67 C 0.5633(4) -0.7249(2) -0.0649(6) 0.0319(16) Uani 1 1 d . . . . .
H67A H 0.6114 -0.7392 -0.0122 0.038 Uiso 1 1 calc R U . . .
C68 C 0.4103(5) -0.4445(2) 0.5746(6) 0.0369(17) Uani 1 1 d . . . . .
H68A H 0.4102 -0.4364 0.6423 0.044 Uiso 1 1 calc R U . . .
C69 C 0.5455(4) -0.4583(2) 0.3403(6) 0.0363(17) Uani 1 1 d . . . . .
H69A H 0.5928 -0.4541 0.3298 0.044 Uiso 1 1 calc R U . . .
C70 C 0.3582(4) -0.7021(2) -0.0089(6) 0.0327(16) Uani 1 1 d . . . . .
H70A H 0.3115 -0.6970 0.0024 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4802(4) -0.11475(19) -0.5437(6) 0.0294(15) Uani 1 1 d . . . . .
C72 C 0.5587(4) -0.71079(19) -0.1644(6) 0.0309(15) Uani 1 1 d . . . . .
H72A H 0.6047 -0.7152 -0.1778 0.037 Uiso 1 1 calc R U . . .
C73 C 0.3234(4) -0.5163(2) 0.0934(6) 0.0305(15) Uani 1 1 d . . . . .
H73A H 0.2733 -0.5293 0.0392 0.037 Uiso 1 1 calc R U . . .
C74 C 0.4799(5) -0.6745(2) -0.3495(7) 0.0384(18) Uani 1 1 d . . . . .
H74A H 0.5245 -0.6783 -0.3659 0.046 Uiso 1 1 calc R U . . .
C75 C 0.0103(4) -0.11741(19) -0.9572(6) 0.0318(15) Uani 1 1 d . . . . .
C76 C 0.3377(5) -0.4640(2) 0.4837(6) 0.0371(17) Uani 1 1 d . . . . .
H76A H 0.2896 -0.4682 0.4926 0.045 Uiso 1 1 calc R U . . .
C77 C 0.5476(4) -0.4457(2) 0.4365(6) 0.0341(17) Uani 1 1 d . . . . .
H77A H 0.5975 -0.4332 0.4933 0.041 Uiso 1 1 calc R U . . .
C78 C 0.1399(4) -0.4653(2) 0.0043(5) 0.0316(16) Uani 1 1 d . . . . .
H78A H 0.1850 -0.4709 -0.0095 0.038 Uiso 1 1 calc R U . . .
C79 C 0.1647(4) -0.18378(19) -0.5951(5) 0.0277(14) Uani 1 1 d . . . . .
H79A H 0.2144 -0.1971 -0.5415 0.033 Uiso 1 1 calc R U . . .
C80 C 0.4150(5) -0.1088(2) -0.4247(6) 0.0410(19) Uani 1 1 d . . . . .
H80A H 0.4154 -0.0999 -0.3575 0.049 Uiso 1 1 calc R U . . .
C82 C -0.0554(4) -0.1240(2) -0.8371(7) 0.0390(18) Uani 1 1 d . . . . .
H82A H -0.1016 -0.1195 -0.8242 0.047 Uiso 1 1 calc R U . . .
C83 C 0.1597(4) -0.5225(2) 0.3893(6) 0.0333(16) Uani 1 1 d . . . . .
H83A H 0.2060 -0.5386 0.4349 0.040 Uiso 1 1 calc R U . . .
C84 C -0.0531(4) -0.4541(2) 0.1716(6) 0.0344(17) Uani 1 1 d . . . . .
H84A H -0.0967 -0.4483 0.1885 0.041 Uiso 1 1 calc R U . . .
C85 C 0.1489(5) -0.1308(2) -0.9865(6) 0.0362(17) Uani 1 1 d . . . . .
H85A H 0.1955 -0.1358 -0.9981 0.043 Uiso 1 1 calc R U . . .
C86 C 0.1125(4) -0.6527(2) -0.0746(7) 0.0355(17) Uani 1 1 d . . . . .
H86A H 0.1194 -0.6429 -0.0044 0.043 Uiso 1 1 calc R U . . .
C87 C 0.5484(4) -0.1072(2) -0.5700(6) 0.0340(17) Uani 1 1 d . . . . .
H87A H 0.5964 -0.0928 -0.5180 0.041 Uiso 1 1 calc R U . . .
C88 C 0.0258(4) -0.1593(2) -0.6450(6) 0.0317(16) Uani 1 1 d . . . . .
H88A H -0.0186 -0.1557 -0.6279 0.038 Uiso 1 1 calc R U . . .
C89 C 0.4274(6) -0.7218(2) 0.0765(7) 0.0417(19) Uani 1 1 d . . . . .
H89A H 0.4286 -0.7294 0.1455 0.050 Uiso 1 1 calc R U . . .
C90 C 0.0033(5) -0.4346(2) -0.0619(6) 0.0372(18) Uani 1 1 d . . . . .
H90A H -0.0439 -0.4204 -0.1173 0.045 Uiso 1 1 calc R U . . .
C91 C 0.4635(5) -0.49225(19) 0.1478(6) 0.0316(15) Uani 1 1 d . . . . .
H91A H 0.5088 -0.4887 0.1326 0.038 Uiso 1 1 calc R U . . .
C92 C 0.3462(5) -0.1304(2) -0.5062(6) 0.0316(16) Uani 1 1 d . . . . .
H92A H 0.3009 -0.1358 -0.4922 0.038 Uiso 1 1 calc R U . . .
C93 C -0.0603(4) -0.1110(2) -0.9371(6) 0.0339(17) Uani 1 1 d . . . . .
H93A H -0.1095 -0.0978 -0.9929 0.041 Uiso 1 1 calc R U . . .
C94 C 0.5429(4) -0.1211(2) -0.6693(6) 0.0351(16) Uani 1 1 d . . . . .
H94A H 0.5870 -0.1158 -0.6857 0.042 Uiso 1 1 calc R U . . .
C95 C 0.0097(5) -0.1039(2) -1.0583(5) 0.0357(17) Uani 1 1 d . . . . .
H95A H -0.0377 -0.0901 -1.1152 0.043 Uiso 1 1 calc R U . . .
C96 C 0.0701(5) -0.4435(2) -0.0799(5) 0.0341(16) Uani 1 1 d . . . . .
H96A H 0.0695 -0.4351 -0.1478 0.041 Uiso 1 1 calc R U . . .
C97 C 0.3899(4) -0.5111(2) 0.0678(6) 0.0337(16) Uani 1 1 d . . . . .
H97A H 0.3842 -0.5204 -0.0025 0.040 Uiso 1 1 calc R U . . .
C98 C 0.0985(5) -0.1787(2) -0.5704(6) 0.0325(16) Uani 1 1 d . . . . .
H98A H 0.1043 -0.1888 -0.5011 0.039 Uiso 1 1 calc R U . . .
C99 C 0.3911(4) -0.1817(2) -0.9231(6) 0.0353(17) Uani 1 1 d . . . . .
H99A H 0.3847 -0.1925 -0.9919 0.042 Uiso 1 1 calc R U . . .
C100 C 0.4077(5) -0.6539(2) -0.4255(7) 0.0370(17) Uani 1 1 d . . . . .
H10A H 0.4013 -0.6442 -0.4956 0.044 Uiso 1 1 calc R U . . .
C101 C 0.4613(4) -0.1592(2) -0.8540(6) 0.0321(16) Uani 1 1 d . . . . .
H10B H 0.5026 -0.1543 -0.8760 0.039 Uiso 1 1 calc R U . . .
C102 C 0.4821(4) -0.1003(2) -0.4418(5) 0.0331(16) Uani 1 1 d . . . . .
H10C H 0.5283 -0.0854 -0.3878 0.040 Uiso 1 1 calc R U . . .
C103 C 0.0783(5) -0.1111(2) -1.0725(6) 0.044(2) Uani 1 1 d . . . . .
H10D H 0.0779 -0.1027 -1.1402 0.052 Uiso 1 1 calc R U . . .
C106 C 0.0977(5) -0.5152(2) 0.4239(6) 0.0384(18) Uani 1 1 d . . . . .
H10E H 0.1047 -0.5255 0.4937 0.046 Uiso 1 1 calc R U . . .
C108 C 0.0277(4) -0.49298(19) 0.3543(6) 0.0298(15) Uani 1 1 d . . . . .
H10H H -0.0141 -0.4885 0.3754 0.036 Uiso 1 1 calc R U . . .
N1 N 0.3419(3) -0.14396(15) -0.6038(4) 0.0237(11) Uani 1 1 d . . . . .
N2 N 0.1596(3) -0.17031(16) -0.6927(4) 0.0260(12) Uani 1 1 d . . . . .
N3 N 0.1698(3) -0.66077(15) -0.2027(5) 0.0280(12) Uani 1 1 d . . . . .
N4 N 0.3467(3) -0.66209(15) -0.3018(5) 0.0253(12) Uani 1 1 d . . . . .
N5 N 0.1652(3) -0.68956(16) -0.3912(5) 0.0286(12) Uani 1 1 d . . . . .
N6 N 0.3543(3) -0.69002(15) -0.1065(5) 0.0270(12) Uani 1 1 d . . . . .
N7 N 0.3287(3) -0.50326(14) 0.1927(4) 0.0187(10) Uani 1 1 d . . . . .
N8 N 0.1449(3) -0.47814(14) 0.1022(4) 0.0218(11) Uani 1 1 d . . . . .
N15 N 0.1535(3) -0.50682(15) 0.2933(4) 0.0224(11) Uani 1 1 d . . . . .
N20 N 0.3348(3) -0.47670(14) 0.3864(4) 0.0242(11) Uani 1 1 d . . . . .
N29 N 0.3366(3) -0.17346(16) -0.7918(5) 0.0272(12) Uani 1 1 d . . . . .
N30 N 0.1529(3) -0.14273(15) -0.8881(4) 0.0267(12) Uani 1 1 d . . . . .
Cu2 Cu 0.23922(5) -0.50919(3) 0.23942(6) 0.0254(2) Uani 1 1 d . . . . .
Cu5 Cu 0.25737(4) -0.65730(2) -0.25329(6) 0.0227(2) Uani 1 1 d . . . . .
Cu6 Cu 0.24941(4) -0.17568(2) -0.74032(6) 0.0230(2) Uani 1 1 d . . . . .
O16 O 0.1853(5) -0.35945(17) -0.6999(6) 0.0638(18) Uani 1 1 d . . . . .
H16C H 0.1748 -0.3392 -0.7369 0.077 Uiso 1 1 d R U . . .
O15 O 0.2958(4) -0.35391(16) -0.8139(5) 0.0488(14) Uani 1 1 d . . . . .
H15C H 0.3033 -0.3334 -0.7791 0.059 Uiso 1 1 d R U . . .
O14 O 0.2997(4) -0.47281(18) -0.3060(6) 0.0626(18) Uani 1 1 d . . . . .
H14C H 0.3129 -0.4929 -0.2676 0.075 Uiso 1 1 d R U . . .
O13 O 0.1917(4) -0.48013(16) -0.1894(5) 0.0470(14) Uani 1 1 d . . . . .
H13C H 0.1864 -0.5002 -0.2256 0.056 Uiso 1 1 d R U . . .
C109 C 0.1967(6) -0.4498(3) -0.2542(8) 0.058(2) Uani 1 1 d . . . . .
H10I H 0.1836 -0.4272 -0.2257 0.070 Uiso 1 1 calc R U . . .
H10J H 0.1519 -0.4527 -0.3376 0.070 Uiso 1 1 calc R U . . .
C110 C 0.2821(6) -0.4454(3) -0.2454(8) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.2840 -0.4213 -0.2772 0.071 Uiso 1 1 calc R U . . .
H11B H 0.3279 -0.4458 -0.1618 0.071 Uiso 1 1 calc R U . . .
C301 C 0.2907(6) -0.3822(2) -0.7464(8) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.3347 -0.3779 -0.6633 0.059 Uiso 1 1 calc R U . . .
H30B H 0.3049 -0.4054 -0.7702 0.059 Uiso 1 1 calc R U . . .
C302 C 0.2055(6) -0.3860(2) -0.7561(8) 0.054(2) Uani 1 1 d . . . . .
H30C H 0.1606 -0.3859 -0.8401 0.064 Uiso 1 1 calc R U . . .
H30D H 0.2034 -0.4101 -0.7240 0.064 Uiso 1 1 calc R U . . .
O4 O 0.1488(3) -0.29151(13) -0.8115(4) 0.0289(10) Uani 1 1 d . . . . .
O2 O 0.2414(3) -0.25642(13) -0.6036(3) 0.0286(10) Uani 1 1 d . . . . .
O1 O 0.2149(3) -0.22612(13) -0.8060(4) 0.0343(11) Uani 1 1 d . . . . .
O6 O 0.3444(3) -0.54028(13) -0.1933(4) 0.0310(11) Uani 1 1 d . . . . .
O9 O 0.3467(3) -0.62369(13) 0.3130(4) 0.0316(11) Uani 1 1 d . . . . .
O3 O 0.3209(3) -0.28406(14) -0.7120(4) 0.0360(12) Uani 1 1 d . . . . .
O7 O 0.2539(3) -0.57705(14) -0.3987(4) 0.0389(12) Uani 1 1 d . . . . .
O5 O 0.2864(3) -0.60620(13) -0.1925(4) 0.0343(11) Uani 1 1 d . . . . .
O8 O 0.1738(3) -0.54963(14) -0.2896(4) 0.0382(12) Uani 1 1 d . . . . .
O10 O 0.1738(3) -0.62007(15) 0.2089(4) 0.0412(13) Uani 1 1 d . . . . .
O11 O 0.2540(3) -0.58937(14) 0.1040(4) 0.0365(12) Uani 1 1 d . . . . .
O12 O 0.2727(3) -0.55971(14) 0.3032(4) 0.0408(12) Uani 1 1 d . . . . .
O17 O 0.2066(4) -0.68981(16) 0.3115(6) 0.0577(17) Uani 1 1 d . . . . .
H17C H 0.1966 -0.6692 0.2764 0.069 Uiso 1 1 d R U . . .
O18 O 0.3176(4) -0.69115(17) 0.2009(6) 0.0607(17) Uani 1 1 d . . . . .
H18C H 0.3260 -0.6712 0.2387 0.073 Uiso 1 1 d R U . . .
C10 C 0.3008(7) -0.7197(2) 0.2577(10) 0.064(3) Uani 1 1 d . . . . .
H10K H 0.3445 -0.7191 0.3422 0.077 Uiso 1 1 calc R U . . .
H10L H 0.3063 -0.7433 0.2261 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2127(7) -0.7173(2) 0.2427(10) 0.064(3) Uani 1 1 d . . . . .
H11E H 0.1699 -0.7126 0.1594 0.077 Uiso 1 1 calc R U . . .
H11F H 0.1983 -0.7410 0.2640 0.077 Uiso 1 1 calc R U . . .
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'
Se Se -0.0929 2.2259 '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
O2 Se1 O3 111.0(2) . .
O2 Se1 O4 111.1(2) . .
O3 Se1 O4 109.9(3) . .
O2 Se1 O1 110.1(2) . .
O3 Se1 O1 108.6(3) . .
O4 Se1 O1 105.9(2) . .
O6 Se2 O8 109.8(3) . .
O6 Se2 O7 111.2(2) . .
O8 Se2 O7 110.3(3) . .
O6 Se2 O5 105.9(2) . .
O8 Se2 O5 110.2(3) . .
O7 Se2 O5 109.2(2) . .
O9 Se3 O10 109.6(3) . .
O9 Se3 O11 110.0(2) . .
O10 Se3 O11 110.3(2) . .
O9 Se3 O12 107.4(2) . .
O10 Se3 O12 109.8(3) . .
O11 Se3 O12 109.7(2) . .
N5 C22 C40 123.0(6) . .
N5 C22 C34 117.3(6) . .
C40 C22 C34 119.6(5) . .
N20 C24 C63 124.0(5) . .
N20 C24 C49 116.3(5) . .
C63 C24 C49 119.7(5) . .
N4 C25 C31 122.3(6) . .
N4 C25 C26 117.2(5) . .
C31 C25 C26 120.4(6) . .
N6 C26 C48 122.2(6) . .
N6 C26 C25 118.1(6) . .
C48 C26 C25 119.7(5) . .
C56 C28 C34 117.8(6) . .
C56 C28 C52 123.3(6) . .
C34 C28 C52 118.8(6) . .
C74 C31 C25 118.3(6) . .
C74 C31 C72 123.1(6) . .
C25 C31 C72 118.6(6) . .
C91 C32 C49 117.2(6) . .
C91 C32 C69 123.8(6) . .
C49 C32 C69 119.0(6) . .
N30 C33 C75 122.6(6) . .
N30 C33 C50 118.4(5) . .
C75 C33 C50 119.0(6) . .
N3 C34 C28 123.1(6) . .
N3 C34 C22 116.5(5) . .
C28 C34 C22 120.4(6) . .
N3 C35 C86 122.9(7) . .
N15 C36 C42 122.5(6) . .
N15 C36 C38 116.2(5) . .
C42 C36 C38 121.2(5) . .
N8 C38 C66 124.6(5) . .
N8 C38 C36 116.7(5) . .
C66 C38 C36 118.7(5) . .
C52 C39 C40 120.6(6) . .
C55 C40 C39 124.8(7) . .
C55 C40 C22 116.0(6) . .
C39 C40 C22 119.2(6) . .
C36 C42 C108 117.7(6) . .
C36 C42 C84 118.3(6) . .
C108 C42 C84 124.0(6) . .
C50 C43 C88 117.8(6) . .
C50 C43 C82 119.0(6) . .
C88 C43 C82 123.2(6) . .
C58 C44 C55 119.4(6) . .
N1 C45 C71 123.5(6) . .
N1 C45 C60 117.0(5) . .
C71 C45 C60 119.5(6) . .
N29 C46 C99 121.9(6) . .
C60 C47 C101 117.3(6) . .
C60 C47 C94 118.8(6) . .
C101 C47 C94 123.9(6) . .
C57 C48 C26 117.1(6) . .
C57 C48 C67 123.8(6) . .
C26 C48 C67 119.1(6) . .
N7 C49 C32 123.0(5) . .
N7 C49 C24 117.7(5) . .
C32 C49 C24 119.2(5) . .
N2 C50 C43 122.5(6) . .
N2 C50 C33 117.2(5) . .
C43 C50 C33 120.3(5) . .
C39 C52 C28 121.4(6) . .
C40 C55 C44 120.8(7) . .
C86 C56 C28 119.1(6) . .
C48 C57 C89 120.3(7) . .
N5 C58 C44 122.4(6) . .
N29 C60 C47 123.2(6) . .
N29 C60 C45 116.0(5) . .
C47 C60 C45 120.7(5) . .
C84 C62 C66 123.7(7) . .
C24 C63 C77 118.7(6) . .
C24 C63 C64 117.0(6) . .
C77 C63 C64 124.1(6) . .
C68 C64 C63 119.7(7) . .
N4 C65 C100 123.5(7) . .
C38 C66 C62 118.1(6) . .
C38 C66 C90 116.7(6) . .
C62 C66 C90 125.1(6) . .
C72 C67 C48 120.3(6) . .
C64 C68 C76 118.8(6) . .
C77 C69 C32 120.3(6) . .
N6 C70 C89 122.8(6) . .
C45 C71 C102 117.8(6) . .
C45 C71 C87 119.7(6) . .
C102 C71 C87 122.5(6) . .
C67 C72 C31 121.8(6) . .
N7 C73 C97 122.6(6) . .
C100 C74 C31 119.4(6) . .
C33 C75 C95 117.2(6) . .
C33 C75 C93 120.5(6) . .
C95 C75 C93 122.3(6) . .
N20 C76 C68 123.2(6) . .
C69 C77 C63 123.1(6) . .
N8 C78 C96 123.4(6) . .
N2 C79 C98 122.0(6) . .
C102 C80 C92 120.5(7) . .
C93 C82 C43 121.4(6) . .
N15 C83 C106 121.5(6) . .
C62 C84 C42 119.8(6) . .
N30 C85 C103 122.2(7) . .
C56 C86 C35 118.8(7) . .
C94 C87 C71 120.3(6) . .
C98 C88 C43 118.0(6) . .
C70 C89 C57 118.8(6) . .
C96 C90 C66 118.6(6) . .
C97 C91 C32 120.2(6) . .
N1 C92 C80 122.7(6) . .
C82 C93 C75 119.7(6) . .
C87 C94 C47 121.0(6) . .
C103 C95 C75 119.4(7) . .
C90 C96 C78 119.6(6) . .
C91 C97 C73 118.6(6) . .
C88 C98 C79 121.0(6) . .
C101 C99 C46 119.7(6) . .
C74 C100 C65 118.5(6) . .
C99 C101 C47 119.5(6) . .
C80 C102 C71 118.3(6) . .
C95 C103 C85 119.9(7) . .
C108 C106 C83 119.3(6) . .
C106 C108 C42 120.0(6) . .
C92 N1 C45 117.2(5) . .
C92 N1 Cu6 131.8(4) . .
C45 N1 Cu6 111.0(4) . .
C79 N2 C50 118.7(5) . .
C79 N2 Cu6 126.4(4) . .
C50 N2 Cu6 114.9(4) . .
C35 N3 C34 118.2(6) . .
C35 N3 Cu5 127.6(5) . .
C34 N3 Cu5 114.1(4) . .
C65 N4 C25 118.0(5) . .
C65 N4 Cu5 127.3(5) . .
C25 N4 Cu5 114.7(4) . .
C58 N5 C22 118.3(6) . .
C58 N5 Cu5 130.8(5) . .
C22 N5 Cu5 110.8(4) . .
C70 N6 C26 118.8(6) . .
C70 N6 Cu5 131.6(4) . .
C26 N6 Cu5 109.6(4) . .
C73 N7 C49 118.3(5) . .
C73 N7 Cu2 126.2(4) . .
C49 N7 Cu2 115.5(4) . .
C78 N8 C38 117.1(5) . .
C78 N8 Cu2 131.2(4) . .
C38 N8 Cu2 111.7(4) . .
C83 N15 C36 118.8(5) . .
C83 N15 Cu2 127.6(4) . .
C36 N15 Cu2 113.4(4) . .
C76 N20 C24 117.3(5) . .
C76 N20 Cu2 132.1(5) . .
C24 N20 Cu2 110.6(4) . .
C46 N29 C60 118.4(5) . .
C46 N29 Cu6 127.2(4) . .
C60 N29 Cu6 113.9(4) . .
C85 N30 C33 118.7(6) . .
C85 N30 Cu6 132.0(5) . .
C33 N30 Cu6 109.2(4) . .
O12 Cu2 N15 90.6(2) . .
O12 Cu2 N7 96.5(2) . .
N15 Cu2 N7 171.0(2) . .
O12 Cu2 N8 144.3(2) . .
N15 Cu2 N8 81.61(19) . .
N7 Cu2 N8 95.59(19) . .
O12 Cu2 N20 101.4(2) . .
N15 Cu2 N20 93.4(2) . .
N7 Cu2 N20 79.91(19) . .
N8 Cu2 N20 113.8(2) . .
O5 Cu5 N3 90.7(2) . .
O5 Cu5 N4 97.0(2) . .
N3 Cu5 N4 171.4(2) . .
O5 Cu5 N5 143.8(2) . .
N3 Cu5 N5 81.2(2) . .
N4 Cu5 N5 94.5(2) . .
O5 Cu5 N6 103.2(2) . .
N3 Cu5 N6 94.3(2) . .
N4 Cu5 N6 80.3(2) . .
N5 Cu5 N6 112.5(2) . .
O1 Cu6 N29 90.7(2) . .
O1 Cu6 N2 96.0(2) . .
N29 Cu6 N2 172.0(3) . .
O1 Cu6 N1 145.8(2) . .
N29 Cu6 N1 81.6(2) . .
N2 Cu6 N1 95.0(2) . .
O1 Cu6 N30 101.0(2) . .
N29 Cu6 N30 94.3(2) . .
N2 Cu6 N30 80.2(2) . .
N1 Cu6 N30 112.7(2) . .
O13 C109 C110 114.5(7) . .
O14 C110 C109 113.6(8) . .
O15 C301 C302 114.8(7) . .
O16 C302 C301 115.7(8) . .
Se1 O1 Cu6 126.8(2) . .
Se2 O5 Cu5 127.5(2) . .
Se3 O12 Cu2 128.6(3) . .
O18 C10 C11 113.0(8) . .
O17 C11 C10 112.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 O2 1.618(4) .
Se1 O3 1.630(4) .
Se1 O4 1.642(4) .
Se1 O1 1.668(5) .
Se2 O6 1.620(4) .
Se2 O8 1.638(4) .
Se2 O7 1.642(4) .
Se2 O5 1.656(5) .
Se3 O9 1.636(4) .
Se3 O10 1.638(5) .
Se3 O11 1.644(4) .
Se3 O12 1.652(5) .
C22 N5 1.351(7) .
C22 C40 1.425(9) .
C22 C34 1.436(9) .
C24 N20 1.361(7) .
C24 C63 1.397(8) .
C24 C49 1.448(8) .
C25 N4 1.368(8) .
C25 C31 1.410(8) .
C25 C26 1.440(8) .
C26 N6 1.353(7) .
C26 C48 1.416(9) .
C28 C56 1.401(9) .
C28 C34 1.405(8) .
C28 C52 1.432(9) .
C31 C74 1.390(9) .
C31 C72 1.433(9) .
C32 C91 1.408(9) .
C32 C49 1.414(8) .
C32 C69 1.439(9) .
C33 N30 1.356(8) .
C33 C75 1.399(9) .
C33 C50 1.439(8) .
C34 N3 1.346(8) .
C35 N3 1.332(8) .
C35 C86 1.402(9) .
C36 N15 1.380(8) .
C36 C42 1.402(8) .
C36 C38 1.435(8) .
C38 N8 1.362(7) .
C38 C66 1.404(8) .
C39 C52 1.381(10) .
C39 C40 1.422(9) .
C40 C55 1.376(9) .
C42 C108 1.410(9) .
C42 C84 1.438(9) .
C43 C50 1.398(8) .
C43 C88 1.438(9) .
C43 C82 1.438(10) .
C44 C58 1.370(9) .
C44 C55 1.387(10) .
C45 N1 1.372(7) .
C45 C71 1.384(8) .
C45 C60 1.436(8) .
C46 N29 1.349(8) .
C46 C99 1.399(9) .
C47 C60 1.399(8) .
C47 C101 1.415(9) .
C47 C94 1.438(9) .
C48 C57 1.379(9) .
C48 C67 1.444(9) .
C49 N7 1.352(7) .
C50 N2 1.366(8) .
C56 C86 1.388(10) .
C57 C89 1.390(10) .
C58 N5 1.335(8) .
C60 N29 1.361(8) .
C62 C84 1.327(10) .
C62 C66 1.426(9) .
C63 C77 1.419(9) .
C63 C64 1.432(9) .
C64 C68 1.360(10) .
C65 N4 1.315(8) .
C65 C100 1.412(9) .
C66 C90 1.443(9) .
C67 C72 1.371(10) .
C68 C76 1.426(10) .
C69 C77 1.329(10) .
C70 N6 1.328(8) .
C70 C89 1.374(10) .
C71 C102 1.426(9) .
C71 C87 1.457(9) .
C73 N7 1.349(8) .
C73 C97 1.410(9) .
C74 C100 1.384(10) .
C75 C95 1.416(9) .
C75 C93 1.438(9) .
C76 N20 1.337(8) .
C78 N8 1.330(7) .
C78 C96 1.416(9) .
C79 N2 1.334(8) .
C79 C98 1.395(9) .
C80 C102 1.368(10) .
C80 C92 1.392(10) .
C82 C93 1.361(10) .
C83 N15 1.338(8) .
C83 C106 1.427(9) .
C85 N30 1.334(8) .
C85 C103 1.390(11) .
C87 C94 1.357(10) .
C88 C98 1.361(9) .
C90 C96 1.374(10) .
C91 C97 1.378(10) .
C92 N1 1.342(8) .
C95 C103 1.360(10) .
C99 C101 1.382(10) .
C106 C108 1.374(10) .
N1 Cu6 2.065(5) .
N2 Cu6 2.017(5) .
N3 Cu5 1.999(5) .
N4 Cu5 2.013(5) .
N5 Cu5 2.082(6) .
N6 Cu5 2.176(6) .
N7 Cu2 2.002(5) .
N8 Cu2 2.067(5) .
N15 Cu2 1.998(5) .
N20 Cu2 2.165(5) .
N29 Cu6 2.000(5) .
N30 Cu6 2.184(5) .
Cu2 O12 1.981(5) .
Cu5 O5 1.985(5) .
Cu6 O1 1.987(5) .
O16 C302 1.375(10) .
O15 C301 1.394(9) .
O14 C110 1.411(11) .
O13 C109 1.426(10) .
C109 C110 1.484(12) .
C301 C302 1.472(13) .
O17 C11 1.391(10) .
O18 C10 1.400(10) .
C10 C11 1.492(15) .
