#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:56:49 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243636.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_7243636
loop_
_publ_author_name
'Hu, Chu-Xing'
'Xuan, Ya-Hui'
'Jiang, Zi-Hao'
'Lu, Tao'
'Yang, Jie'
'Yuan, Hui'
'Tian, You-Ping'
'Sun, Zheng-Guang'
'Jiang, Xuan-Feng'
_publ_section_title
;
 Self-assembly of cuprous iodide cluster-based calix[4]resorcinarenes and
 photocatalytic properties
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7179
_journal_page_last               7185
_journal_paper_doi               10.1039/D1CE01069G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C360 H312 Cu15 I19 N24 O48 S24'
_chemical_formula_weight         9875.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   32.1757(18)
_cell_length_b                   32.1757(18)
_cell_length_c                   13.5257(11)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.111
_cell_measurement_theta_min      3.432
_cell_volume                     12126.8(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_number            6014
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        58.919
_diffrn_reflns_theta_max         58.919
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    11.594
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             4850
_platon_squeeze_details
;
;
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2253
_refine_ls_R_factor_gt           0.1534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0020P)²+402.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3230
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01069g2.cif
_cod_data_source_block           hcx-6
_cod_depositor_comments
'Adding full bibliography for 7243636--7243637.cif.'
_cod_original_cell_volume        12126.8(17)
_cod_database_code               7243636
_shelx_shelxl_version_number     2014/7
_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
I3 I 0.46015(18) 0.42095(18) 0.7500 0.1172(17) Uani 0.5 2 d S T P A 1
Cu1 Cu 0.69046(18) 0.39007(19) 0.6457(4) 0.0725(15) Uani 0.5 1 d . . P B 1
S1 S 0.7531(3) 0.6014(3) 0.4443(7) 0.131(3) Uani 1 1 d D U . . .
S2 S 0.6408(5) 0.6549(5) 0.4564(11) 0.118(4) Uani 0.5 1 d D U P A 1
O2 O 0.7905(8) 0.7086(7) 0.5915(16) 0.148(7) Uani 1 1 d . U . . .
O1 O 0.8705(7) 0.6706(7) 0.3376(16) 0.142(6) Uani 1 1 d . U . . .
S2A S 0.6039(7) 0.7069(7) 0.5845(16) 0.172(7) Uani 0.5 1 d . U P A 2
O3 O 0.7347(8) 0.7329(8) 0.5908(17) 0.165(7) Uani 1 1 d . U . . .
O4 O 0.6511(8) 0.7615(7) 0.3375(18) 0.164(7) Uani 1 1 d . U . . .
C3 C 0.8315(10) 0.6905(10) 0.461(2) 0.119(8) Uani 1 1 d . U . . .
C10 C 0.8188(11) 0.7217(12) 0.502(3) 0.141(9) Uani 1 1 d . U . . .
C11 C 0.7388(12) 0.6923(12) 0.580(3) 0.162(10) Uani 1 1 d . U . . .
H11A H 0.7273 0.6779 0.5158 0.195 Uiso 1 1 calc R U . . .
H11B H 0.7202 0.6689 0.6307 0.195 Uiso 1 1 calc R U . . .
C4 C 0.8617(11) 0.7031(12) 0.370(3) 0.135(8) Uani 1 1 d . U . . .
C9 C 0.8393(11) 0.7698(12) 0.467(3) 0.140(9) Uani 1 1 d . U . . .
C2 C 0.8110(9) 0.6416(9) 0.499(2) 0.121(8) Uani 1 1 d . U . . .
H2A H 0.8076 0.6418 0.5698 0.145 Uiso 1 1 calc R U . . .
H2B H 0.8329 0.6298 0.4844 0.145 Uiso 1 1 calc R U . . .
C23 C 0.6299(19) 0.7330(18) 0.2500 0.172(16) Uani 1 2 d S TU P . .
H23A H 0.5956 0.7208 0.2500 0.206 Uiso 1 2 calc R U P . .
H23B H 0.6351 0.7057 0.2500 0.206 Uiso 1 2 calc R U P . .
C1 C 0.8489(16) 0.6453(16) 0.2500 0.144(13) Uani 1 2 d S TU P . .
H1A H 0.8497 0.6156 0.2500 0.172 Uiso 1 2 calc R U P . .
H1B H 0.8155 0.6370 0.2500 0.172 Uiso 1 2 calc R U P . .
C22 C 0.6472(11) 0.7085(11) 0.496(3) 0.166(9) Uani 1 1 d . U . . .
H22A H 0.6204 0.7118 0.4729 0.200 Uiso 0.5 1 calc R U P A 1
H22B H 0.6480 0.7099 0.5674 0.200 Uiso 0.5 1 calc R U P A 1
H22C H 0.6560 0.6860 0.5225 0.200 Uiso 0.5 1 calc R U P A 2
H22D H 0.6279 0.6929 0.4377 0.200 Uiso 0.5 1 calc R U P A 2
C15 C 0.7821(7) 0.8188(6) 0.3855(18) 0.156(10) Uani 1 1 d G U . . .
H15 H 0.8119 0.8425 0.3625 0.187 Uiso 1 1 calc R U . . .
C16 C 0.7405(10) 0.8097(8) 0.3360(13) 0.145(9) Uani 1 1 d DG U . . .
C17 C 0.6961(7) 0.7742(9) 0.3703(18) 0.156(9) Uani 1 1 d G U . . .
C18 C 0.6932(7) 0.7478(7) 0.4540(19) 0.146(9) Uani 1 1 d G U . . .
C19 C 0.7348(10) 0.7569(8) 0.5034(13) 0.153(9) Uani 1 1 d G U . . .
C14 C 0.7793(8) 0.7924(9) 0.4691(17) 0.156(10) Uani 1 1 d G U . . .
C8 C 0.8679(11) 0.7812(11) 0.380(2) 0.146(9) Uani 1 1 d . U . . .
H8 H 0.8778 0.8105 0.3492 0.175 Uiso 1 1 calc R U . . .
C5 C 0.8821(10) 0.7495(13) 0.340(2) 0.149(9) Uani 1 1 d D U . . .
N1 N 0.7119(8) 0.4570(6) 0.5886(16) 0.110(8) Uani 0.712(16) 1 d G U P B 1
C26 C 0.7546(8) 0.4963(9) 0.6201(15) 0.125(10) Uani 0.712(16) 1 d G U P B 1
H26 H 0.7740 0.4921 0.6654 0.151 Uiso 0.712(16) 1 calc R U P B 1
C25 C 0.7684(7) 0.5418(7) 0.584(2) 0.122(10) Uani 0.712(16) 1 d G U P B 1
H25 H 0.7970 0.5681 0.6049 0.147 Uiso 0.712(16) 1 calc R U P B 1
C24 C 0.7395(10) 0.5480(6) 0.516(2) 0.120(9) Uani 0.712(16) 1 d G U P B 1
C28 C 0.6968(9) 0.5087(9) 0.4847(17) 0.125(9) Uani 0.712(16) 1 d G U P B 1
H28 H 0.6774 0.5129 0.4394 0.150 Uiso 0.712(16) 1 calc R U P B 1
C27 C 0.6830(7) 0.4632(7) 0.5209(17) 0.105(8) Uani 0.712(16) 1 d G U P B 1
H27 H 0.6544 0.4369 0.4999 0.125 Uiso 0.712(16) 1 calc R U P B 1
C13 C 0.8230(12) 0.8045(12) 0.513(3) 0.163(10) Uani 1 1 d . U . . .
H13 H 0.8156 0.7949 0.5821 0.196 Uiso 1 1 calc R U . . .
C30 C 0.5611(17) 0.6282(16) 0.603(4) 0.103(13) Uani 0.25 1 d G U P A 1
H30 H 0.5646 0.6586 0.6074 0.123 Uiso 0.25 1 calc R U P A 1
C29 C 0.5910(8) 0.6203(10) 0.5412(19) 0.104(12) Uani 0.25 1 d DG U P A 1
C33 C 0.5857(13) 0.5748(10) 0.535(3) 0.106(13) Uani 0.25 1 d DG U P A 1
H33 H 0.6057 0.5695 0.4932 0.127 Uiso 0.25 1 calc R U P A 1
C32 C 0.5505(17) 0.5372(12) 0.590(4) 0.110(13) Uani 0.25 1 d G U P A 1
H32 H 0.5470 0.5067 0.5852 0.132 Uiso 0.25 1 calc R U P A 1
N2 N 0.5206(13) 0.5450(18) 0.651(3) 0.112(13) Uani 0.25 1 d DG U P A 1
C31 C 0.5259(16) 0.591(2) 0.658(4) 0.112(13) Uani 0.25 1 d G U P A 1
H31 H 0.5059 0.5958 0.6993 0.134 Uiso 0.25 1 calc R U P A 1
C21 C 0.7764(16) 0.8893(13) 0.2500 0.178(18) Uani 1 2 d DS TU P . .
H21A H 0.7746 0.9048 0.1909 0.266 Uiso 0.5 1 d R U P C -1
H21B H 0.8069 0.8905 0.2524 0.266 Uiso 0.5 1 d R U P C -1
H21C H 0.7733 0.9054 0.3067 0.266 Uiso 0.5 1 d R U P C -1
C7 C 0.9552(16) 0.8178(15) 0.2500 0.164(17) Uani 1 2 d S TU P . .
H7A H 0.9410 0.8373 0.2374 0.246 Uiso 0.5 1 d R U P D -1
H7B H 0.9783 0.8232 0.1994 0.246 Uiso 0.5 1 d R U P D -1
H7C H 0.9709 0.8260 0.3132 0.246 Uiso 0.5 1 d R U P D -1
C6 C 0.9134(16) 0.7613(17) 0.2500 0.156(14) Uani 1 2 d DS TU P . .
H6 H 0.9285 0.7414 0.2500 0.187 Uiso 1 2 calc R U P . .
C20 C 0.7355(15) 0.8359(12) 0.2500 0.140(13) Uani 1 2 d DS TU P . .
H20 H 0.7040 0.8336 0.2500 0.168 Uiso 1 2 calc R U P . .
C12 C 0.8712(13) 0.8583(13) 0.515(3) 0.217(16) Uani 1 1 d . U . . .
H12A H 0.8930 0.8590 0.5645 0.326 Uiso 1 1 d R U . . .
H12B H 0.8623 0.8819 0.5305 0.326 Uiso 1 1 d R U . . .
H12C H 0.8866 0.8653 0.4516 0.326 Uiso 1 1 d R U . . .
Cu2A Cu 0.4615(6) 0.4996(7) 0.7500 0.119(7) Uani 0.25 2 d DS TU P A 1
Cu2 Cu 0.4471(8) 0.4891(8) 0.648(2) 0.081(6) Uani 0.125 1 d . U P A 3
C6A C 0.5463(11) 0.6772(15) 0.542(4) 0.178(15) Uani 0.5 1 d G U P A 2
C7A C 0.5188(18) 0.6911(12) 0.597(3) 0.178(17) Uani 0.5 1 d G U P A 2
H7AA H 0.5330 0.7137 0.6469 0.214 Uiso 0.5 1 calc R U P A 2
C8A C 0.4701(17) 0.6711(16) 0.577(3) 0.169(17) Uani 0.5 1 d G U P A 2
H8A H 0.4517 0.6804 0.6140 0.203 Uiso 0.5 1 calc R U P A 2
N2A N 0.4489(11) 0.6373(14) 0.502(3) 0.170(15) Uani 0.5 1 d G U P A 2
C9A C 0.4764(18) 0.6234(13) 0.447(3) 0.165(17) Uani 0.5 1 d G U P A 2
H9A H 0.4622 0.6008 0.3971 0.198 Uiso 0.5 1 calc R U P A 2
C10A C 0.5250(17) 0.6433(17) 0.467(3) 0.182(17) Uani 0.5 1 d G U P A 2
H10A H 0.5434 0.6340 0.4300 0.219 Uiso 0.5 1 calc R U P A 2
Cu1A Cu 0.6190(4) 0.3770(4) 0.5580(12) 0.219(6) Uani 0.5 1 d . . P B 2
C1AA C 0.5867(14) 0.6097(18) 0.509(5) 0.098(12) Uani 0.25 1 d DG U P A 3
C5AA C 0.559(2) 0.6194(14) 0.573(5) 0.099(13) Uani 0.25 1 d G U P A 3
H5AA H 0.5667 0.6510 0.5849 0.119 Uiso 0.25 1 calc R U P A 3
C4AA C 0.5189(18) 0.582(2) 0.618(4) 0.107(13) Uani 0.25 1 d G U P A 3
H4AA H 0.5002 0.5885 0.6610 0.129 Uiso 0.25 1 calc R U P A 3
N1AA N 0.5071(14) 0.5348(17) 0.600(4) 0.108(12) Uani 0.25 1 d G U P A 3
C3AA C 0.535(2) 0.5250(14) 0.537(5) 0.108(13) Uani 0.25 1 d G U P A 3
H3AA H 0.5270 0.4934 0.5244 0.129 Uiso 0.25 1 d R U P A 3
C2AA C 0.5748(18) 0.562(2) 0.491(4) 0.106(13) Uani 0.25 1 d G U P A 3
H2AA H 0.5935 0.5560 0.4482 0.127 Uiso 0.25 1 d R U P A 3
I4 I 0.3932(2) 0.43911(19) 0.4860(5) 0.0846(16) Uani 0.25 1 d . . P A 3
N1A N 0.6558(17) 0.4536(13) 0.543(4) 0.120(11) Uani 0.288(16) 1 d G U P B 2
C4A C 0.7028(19) 0.4813(12) 0.576(4) 0.117(11) Uani 0.288(16) 1 d G U P B 2
H4A H 0.7138 0.4706 0.6283 0.140 Uiso 0.288(16) 1 calc R U P B 2
C5A C 0.7333(16) 0.5250(10) 0.531(4) 0.124(10) Uani 0.288(16) 1 d DG U P B 2
H5A H 0.7648 0.5435 0.5530 0.148 Uiso 0.288(16) 1 calc R U P B 2
C1A C 0.7169(16) 0.5410(8) 0.453(4) 0.129(12) Uani 0.288(16) 1 d DG U P B 2
C2A C 0.6698(16) 0.5133(13) 0.420(4) 0.131(15) Uani 0.288(16) 1 d G U P B 2
H2AB H 0.6588 0.5241 0.3681 0.157 Uiso 0.288(16) 1 calc R U P B 2
C3A C 0.6393(14) 0.4697(15) 0.465(4) 0.121(13) Uani 0.288(16) 1 d G U P B 2
H3A H 0.6078 0.4512 0.4433 0.145 Uiso 0.288(16) 1 calc R U P B 2
I2 I 0.60885(9) 0.36634(9) 0.7500 0.1158(9) Uani 1 2 d S T P . .
I1 I 0.6667 0.3333 0.4860(3) 0.1269(12) Uani 1 3 d S T P . .
I5 I 0.39247(16) 0.51441(18) 0.7500 0.1074(15) Uani 0.5 2 d S T P . .
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'
H H 0.0000 0.0000 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
N1 Cu1 I2 110.7(7) . 3_665 ?
N1 Cu1 I1 104.1(7) . . ?
I2 Cu1 I1 113.9(2) 3_665 . ?
N1 Cu1 I2 105.0(7) . . ?
I2 Cu1 I2 113.8(2) 3_665 . ?
I1 Cu1 I2 108.57(19) . . ?
N1 Cu1 Cu1 138.3(7) . 2_655 ?
I2 Cu1 Cu1 111.06(18) 3_665 2_655 ?
I1 Cu1 Cu1 59.14(10) . 2_655 ?
I2 Cu1 Cu1 55.74(19) . 2_655 ?
N1 Cu1 Cu1 148.1(7) . 3_665 ?
I2 Cu1 Cu1 61.8(2) 3_665 3_665 ?
I1 Cu1 Cu1 59.14(10) . 3_665 ?
I2 Cu1 Cu1 106.10(17) . 3_665 ?
Cu1 Cu1 Cu1 59.999(1) 2_655 3_665 ?
N1 Cu1 Cu1 112.1(6) . 10_557 ?
I2 Cu1 Cu1 56.59(13) 3_665 10_557 ?
I1 Cu1 Cu1 143.68(12) . 10_557 ?
I2 Cu1 Cu1 58.90(12) . 10_557 ?
Cu1 Cu1 Cu1 90.000(1) 2_655 10_557 ?
Cu1 Cu1 Cu1 89.999(1) 3_665 10_557 ?
C1A S1 C2 131.5(15) . . ?
C2 S1 C24 97.7(13) . . ?
C22 S2 C29 92.6(17) . . ?
C10 O2 C11 117(2) . . ?
C4 O1 C1 120(3) . . ?
C6A S2A C22 113(2) . . ?
C11 O3 C19 117(2) . . ?
C17 O4 C23 123(3) . . ?
C10 C3 C2 121(3) . . ?
C10 C3 C4 121(3) . . ?
C2 C3 C4 117(3) . . ?
C3 C10 C9 121(3) . . ?
C3 C10 O2 119(3) . . ?
C9 C10 O2 118(3) . . ?
O3 C11 O2 106(3) . . ?
O3 C11 H11A 110.5 . . ?
O2 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
O2 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O1 C4 C5 128(3) . . ?
O1 C4 C3 116(3) . . ?
C5 C4 C3 116(3) . . ?
C8 C9 C10 116(3) . . ?
C8 C9 C13 123(3) . . ?
C10 C9 C13 120(3) . . ?
C3 C2 S1 112.4(19) . . ?
C3 C2 H2A 109.1 . . ?
S1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O4 C23 O4 110(4) . 10_556 ?
O4 C23 H23A 109.6 . . ?
O4 C23 H23A 109.6 10_556 . ?
O4 C23 H23B 109.6 . . ?
O4 C23 H23B 109.6 10_556 . ?
H23A C23 H23B 108.1 . . ?
O1 C1 O1 115(4) 10_556 . ?
O1 C1 H1A 108.6 10_556 . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.6 10_556 . ?
O1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C18 C22 S2 108(2) . . ?
C18 C22 S2A 134(2) . . ?
C18 C22 H22A 110.2 . . ?
S2 C22 H22A 110.2 . . ?
C18 C22 H22B 110.2 . . ?
S2 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C18 C22 H22C 103.7 . . ?
S2A C22 H22C 103.7 . . ?
C18 C22 H22D 103.7 . . ?
S2A C22 H22D 103.7 . . ?
H22C C22 H22D 105.4 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C20 112(3) . . ?
C15 C16 C20 128(3) . . ?
O4 C17 C16 130(2) . . ?
O4 C17 C18 110(2) . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C22 116(2) . . ?
C17 C18 C22 124(3) . . ?
C14 C19 C18 120.0 . . ?
C14 C19 O3 117(2) . . ?
C18 C19 O3 123(2) . . ?
C13 C14 C19 125(3) . . ?
C13 C14 C15 115(3) . . ?
C19 C14 C15 120.0 . . ?
C9 C8 C5 122(3) . . ?
C9 C8 H8 119.0 . . ?
C5 C8 H8 119.0 . . ?
C4 C5 C8 122(3) . . ?
C4 C5 C6 114(4) . . ?
C8 C5 C6 123(4) . . ?
C26 N1 C27 120.0 . . ?
C26 N1 Cu1 120.0(13) . . ?
C27 N1 Cu1 120.0(13) . . ?
C25 C26 N1 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 C26 H26 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C28 C24 C25 120.0 . . ?
C28 C24 S1 110.8(16) . . ?
C25 C24 S1 128.5(16) . . ?
C24 C28 C27 120.0 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 N1 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C27 H27 120.0 . . ?
C14 C13 C9 106(3) . . ?
C14 C13 C12 126(3) . . ?
C9 C13 C12 106(3) . . ?
C14 C13 H13 105.4 . . ?
C9 C13 H13 105.4 . . ?
C12 C13 H13 105.4 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 C33 120.0 . . ?
C30 C29 S2 137.9(15) . . ?
C33 C29 S2 102.1(15) . . ?
C32 C33 C29 120.0 . . ?
C32 C33 H33 120.0 . . ?
C29 C33 H33 120.0 . . ?
C33 C32 N2 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C32 H32 120.0 . . ?
C31 N2 C32 120.0 . . ?
C31 N2 Cu2A 106(3) . . ?
C32 N2 Cu2A 134(3) . . ?
N2 C31 C30 120.0 . . ?
N2 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.7 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.4 . . ?
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 . . ?
C5 C6 C5 108(4) 10_556 . ?
C5 C6 C7 111(3) 10_556 . ?
C5 C6 C7 111(3) . . ?
C5 C6 H6 108.9 10_556 . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C16 C20 C16 102(3) . 10_556 ?
C16 C20 C21 111(2) . . ?
C16 C20 C21 111(3) 10_556 . ?
C16 C20 H20 110.9 . . ?
C16 C20 H20 110.9 10_556 . ?
C21 C20 H20 110.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 Cu2A N2 75(3) 10_557 . ?
N2 Cu2A I5 116(3) 10_557 . ?
N2 Cu2A I5 115.7(18) . . ?
N2 Cu2A I3 104(3) 10_557 . ?
N2 Cu2A I3 104.2(18) . . ?
I5 Cu2A I3 128.7(7) . . ?
N1AA Cu2 C2AA 96.0(19) . 7_666 ?
N1AA Cu2 I5 121(2) . . ?
C2AA Cu2 I5 128(3) 7_666 . ?
N1AA Cu2 Cu2 110(2) . 10_557 ?
C2AA Cu2 Cu2 143(3) 7_666 10_557 ?
I5 Cu2 Cu2 58.9(6) . 10_557 ?
N1AA Cu2 I4 106(2) . . ?
C2AA Cu2 I4 23(4) 7_666 . ?
I5 Cu2 I4 105.6(8) . . ?
Cu2 Cu2 I4 142.6(5) 10_557 . ?
C7A C6A C10A 120.0 . . ?
C7A C6A S2A 109(4) . . ?
C10A C6A S2A 131(4) . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N2A C8A H8A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C9A N2A Cu1A 118(3) . 7_666 ?
C8A N2A Cu1A 119(3) . 7_666 ?
N2A C9A C10A 120.0 . . ?
N2A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C6A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C6A C10A H10A 120.0 . . ?
N1A Cu1A N2A 97(4) . 7_666 ?
N1A Cu1A I2 101.8(16) . . ?
N2A Cu1A I2 108(7) 7_666 . ?
N1A Cu1A I1 115.4(16) . . ?
N2A Cu1A I1 122(5) 7_666 . ?
I2 Cu1A I1 110.6(5) . . ?
C5AA C1AA C2AA 120.0 . . ?
C5AA C1AA I4 132(2) . 7_666 ?
C2AA C1AA I4 33(2) . 7_666 ?
C1AA C5AA C4AA 120.0 . . ?
C1AA C5AA H5AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
N1AA C4AA C5AA 120.0 . . ?
N1AA C4AA H4AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C3AA N1AA C4AA 120.0 . . ?
C3AA N1AA Cu2 125(4) . . ?
C4AA N1AA Cu2 114(4) . . ?
C2AA C3AA N1AA 120.0 . . ?
C2AA C3AA I4 31(2) . 7_666 ?
N1AA C3AA I4 130(2) . 7_666 ?
C2AA C3AA H3AA 120.0 . . ?
N1AA C3AA H3AA 120.0 . . ?
I4 C3AA H3AA 102.0 7_666 . ?
I4 C2AA C3AA 108(4) 7_666 . ?
I4 C2AA C1AA 104(5) 7_666 . ?
C3AA C2AA C1AA 120.0 . . ?
I4 C2AA Cu2 99(3) 7_666 7_666 ?
C3AA C2AA Cu2 86(3) . 7_666 ?
C1AA C2AA Cu2 137(3) . 7_666 ?
I4 C2AA H2AA 56.0 7_666 . ?
C3AA C2AA H2AA 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
Cu2 C2AA H2AA 49.5 7_666 . ?
C2AA I4 C1AA 43(4) 7_666 7_666 ?
C2AA I4 C3AA 41(3) 7_666 7_666 ?
C1AA I4 C3AA 74(3) 7_666 7_666 ?
C2AA I4 Cu2 58(7) 7_666 . ?
C1AA I4 Cu2 94(2) 7_666 . ?
C3AA I4 Cu2 65(3) 7_666 . ?
C4A N1A C3A 120.0 . . ?
C4A N1A Cu1A 120(3) . . ?
C3A N1A Cu1A 114(3) . . ?
C5A C4A N1A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
N1A C4A H4A 120.0 . . ?
C1A C5A C4A 120.0 . . ?
C1A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C2A C1A C5A 120.0 . . ?
C2A C1A S1 128(2) . . ?
C5A C1A S1 107.8(16) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2AB 120.0 . . ?
C3A C2A H2AB 120.0 . . ?
C2A C3A N1A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N1A C3A H3A 120.0 . . ?
Cu1 I2 Cu1 66.8(3) 2_655 11_657 ?
Cu1A I2 Cu1A 165.3(6) . 10_557 ?
Cu1 I2 Cu1 62.5(2) 2_655 . ?
Cu1 I2 Cu1 96.1(2) 11_657 . ?
Cu1 I2 Cu1 96.1(2) 2_655 10_557 ?
Cu1 I2 Cu1 62.5(2) 11_657 10_557 ?
Cu1 I2 Cu1 62.2(2) . 10_557 ?
Cu1 I1 Cu1 61.72(19) 3_665 2_655 ?
Cu1 I1 Cu1 61.72(19) 3_665 . ?
Cu1 I1 Cu1 61.7(2) 2_655 . ?
Cu1A I1 Cu1A 108.0(4) 2_655 3_665 ?
Cu1A I1 Cu1A 108.0(4) 2_655 . ?
Cu1A I1 Cu1A 108.0(4) 3_665 . ?
Cu2 I5 Cu2 62.2(11) 10_557 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu2A 2.51(2) . ?
Cu1 N1 2.054(16) . ?
Cu1 I2 2.563(6) 3_665 ?
Cu1 I1 2.681(7) . ?
Cu1 I2 2.732(6) . ?
Cu1 Cu1 2.750(9) 2_655 ?
Cu1 Cu1 2.750(9) 3_665 ?
Cu1 Cu1 2.822(12) 10_557 ?
S1 C1A 1.698(19) . ?
S1 C2 1.81(2) . ?
S1 C24 1.826(18) . ?
S2 C22 1.72(3) . ?
S2 C29 1.828(18) . ?
O2 C10 1.45(3) . ?
O2 C11 1.48(3) . ?
O1 C4 1.29(3) . ?
O1 C1 1.41(3) . ?
S2A C6A 1.71(4) . ?
S2A C22 1.82(4) . ?
O3 C11 1.38(3) . ?
O3 C19 1.41(3) . ?
O4 C17 1.37(2) . ?
O4 C23 1.44(3) . ?
C3 C10 1.37(4) . ?
C3 C2 1.46(3) . ?
C3 C4 1.50(4) . ?
C10 C9 1.43(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C5 1.36(4) . ?
C9 C8 1.42(4) . ?
C9 C13 1.58(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C23 O4 1.44(3) 10_556 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C1 O1 1.41(3) 10_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 C18 1.50(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 C20 1.493(17) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C14 C13 1.39(3) . ?
C8 C5 1.42(4) . ?
C8 H8 0.9300 . ?
C5 C6 1.505(14) . ?
N1 C26 1.3900 . ?
N1 C27 1.3900 . ?
C26 C25 1.3900 . ?
C26 H26 0.9300 . ?
C25 C24 1.3900 . ?
C25 H25 0.9300 . ?
C24 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C13 C12 1.65(4) . ?
C13 H13 0.9800 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C29 C33 1.3900 . ?
C33 C32 1.3900 . ?
C33 H33 0.9300 . ?
C32 N2 1.3900 . ?
C32 H32 0.9300 . ?
N2 C31 1.3900 . ?
N2 Cu2A 2.181(16) . ?
C31 H31 0.9300 . ?
C21 C20 1.557(19) . ?
C21 H21A 0.9598 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9600 . ?
C7 C6 1.63(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C6 C5 1.505(14) 10_556 ?
C6 H6 0.9800 . ?
C20 C16 1.49(2) 10_556 ?
C20 H20 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9600 . ?
Cu2A N2 2.18(3) 10_557 ?
Cu2A I5 2.49(2) . ?
Cu2 N1AA 1.86(3) . ?
Cu2 C2AA 2.37(13) 7_666 ?
Cu2 I5 2.66(2) . ?
Cu2 Cu2 2.75(5) 10_557 ?
Cu2 I4 2.76(3) . ?
C6A C7A 1.3900 . ?
C6A C10A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9300 . ?
C8A N2A 1.3900 . ?
C8A H8A 0.9300 . ?
N2A C9A 1.3900 . ?
N2A Cu1A 2.15(3) 7_666 ?
C9A C10A 1.3900 . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
Cu1A N1A 2.14(4) . ?
Cu1A N2A 2.2(3) 7_666 ?
Cu1A I2 2.618(16) . ?
Cu1A I1 2.728(12) . ?
C1AA C5AA 1.3900 . ?
C1AA C2AA 1.3900 . ?
C1AA I4 1.98(7) 7_666 ?
C5AA C4AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C4AA N1AA 1.3900 . ?
C4AA H4AA 0.9300 . ?
N1AA C3AA 1.3900 . ?
C3AA C2AA 1.3900 . ?
C3AA I4 2.02(6) 7_666 ?
C3AA H3AA 0.9299 . ?
C2AA I4 1.10(6) 7_666 ?
C2AA Cu2 2.37(6) 7_666 ?
C2AA H2AA 0.9299 . ?
I4 C2AA 1.10(14) 7_666 ?
I4 C1AA 1.98(7) 7_666 ?
I4 C3AA 2.02(9) 7_666 ?
N1A C4A 1.3900 . ?
N1A C3A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C1A 1.3900 . ?
C5A H5A 0.9300 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AB 0.9300 . ?
C3A H3A 0.9300 . ?
I2 Cu1 2.563(6) 2_655 ?
I2 Cu1 2.563(6) 11_657 ?
I2 Cu1A 2.618(16) 10_557 ?
I2 Cu1 2.732(6) 10_557 ?
I1 Cu1 2.681(7) 3_665 ?
I1 Cu1 2.681(7) 2_655 ?
I1 Cu1A 2.727(12) 2_655 ?
I1 Cu1A 2.727(13) 3_665 ?
I5 Cu2 2.66(2) 10_557 ?
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 -0.003 720 270 ' '
2 -0.056 0.275 0.250 86 34 ' '
3 -0.099 0.330 0.750 161 42 ' '
4 0.099 0.670 0.250 161 51 ' '
5 0.056 0.725 0.750 86 45 ' '
6 0.155 0.476 0.250 9 1 ' '
7 0.333 0.667 0.750 300 84 ' '
8 0.330 0.429 0.250 161 41 ' '
9 0.275 0.331 0.750 86 31 ' '
10 0.331 0.056 0.250 86 36 ' '
11 0.429 1.099 0.750 161 45 ' '
12 0.321 0.845 0.250 9 2 ' '
13 0.571 0.901 0.250 161 48 ' '
14 0.667 0.333 0.250 300 81 ' '
15 0.476 0.321 0.750 9 2 ' '
16 0.524 0.679 0.250 9 1 ' '
17 0.670 0.571 0.750 161 51 ' '
18 0.669 0.944 0.750 86 42 ' '
19 0.725 0.669 0.250 86 48 ' '
20 0.679 0.155 0.750 9 1 ' '
21 0.845 0.524 0.750 9 1 ' '
