#------------------------------------------------------------------------------
#$Date: 2021-01-08 05:13:00 +0200 (Fri, 08 Jan 2021) $
#$Revision: 260856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242034.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_7242034
loop_
_publ_author_name
'Lee, Soojin'
'Kim, Dongwon'
'Park, In-Hyeok'
'Jung, Ok-Sang'
_publ_section_title
;
 Unusual porous crystals via catenation of 1D ladders: unprecedented
 mixture effects on the adsorption of xylene isomers in a SCSC mode
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              40
_journal_page_last               46
_journal_paper_doi               10.1039/D0CE01458C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H54 Ag Cl N3 O13'
_chemical_formula_weight         1168.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.80(3)
_cell_angle_beta                 110.15(3)
_cell_angle_gamma                98.57(3)
_cell_formula_units_Z            2
_cell_length_a                   12.716(3)
_cell_length_b                   13.798(3)
_cell_length_c                   16.840(3)
_cell_measurement_reflns_used    48715
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     2686.6(12)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16825
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.971
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     1331
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1398P)²+1.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             8708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01458c2.cif
_cod_data_source_block           ClO4_O-x
_cod_original_cell_volume        2686.6(11)
_cod_database_code               7242034
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_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_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
Ag1 Ag 0.02934(3) 0.06851(3) 0.29618(3) 0.1016(2) Uani 1 1 d . U . . .
O1 O 0.5127(3) 0.6365(3) 0.6573(2) 0.0846(9) Uani 1 1 d . U . . .
C1 C 0.7755(4) 0.6382(3) 0.5667(3) 0.0700(10) Uani 1 1 d . U . . .
N2 N 0.2190(3) 0.0980(3) 0.3603(3) 0.0796(9) Uani 1 1 d . U . . .
O2 O 0.9425(2) 0.5607(2) 0.6006(2) 0.0763(7) Uani 1 1 d . U . . .
C2 C 0.7554(4) 0.6357(3) 0.4809(3) 0.0750(10) Uani 1 1 d . U . . .
H2 H 0.816467 0.637020 0.461425 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6455(4) 0.6312(3) 0.4223(3) 0.0752(10) Uani 1 1 d . U . . .
O3 O 0.6481(4) 0.7311(2) 0.3194(2) 0.0912(10) Uani 1 1 d . U . . .
N3 N 0.1343(3) 0.8797(3) -0.2481(3) 0.0822(10) Uani 1 1 d . U . . .
C4 C 0.5567(4) 0.6306(3) 0.4520(3) 0.0750(10) Uani 1 1 d . U . . .
H4 H 0.482385 0.627668 0.412733 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5752(4) 0.6343(3) 0.5389(3) 0.0689(9) Uani 1 1 d . U . . .
C6 C 0.6848(4) 0.6381(3) 0.5962(3) 0.0687(9) Uani 1 1 d . U . . .
H6 H 0.698527 0.640545 0.655080 0.082 Uiso 1 1 calc R U . . .
O6 O 0.6247(3) 0.1396(2) 0.5499(2) 0.0829(8) Uani 1 1 d . U . . .
C7 C 0.4747(4) 0.6317(3) 0.5663(3) 0.0725(10) Uani 1 1 d . U . . .
H7A H 0.439073 0.688429 0.551707 0.087 Uiso 1 1 calc R U . . .
H7AB H 0.417504 0.569797 0.535789 0.087 Uiso 1 1 calc R U . . .
O7 O 0.6335(3) 0.1025(4) 0.4199(3) 0.1063(12) Uani 1 1 d . U . . .
C8 C 0.6243(5) 0.6288(3) 0.3285(3) 0.0857(12) Uani 1 1 d . U . . .
H8A H 0.674617 0.591219 0.310501 0.103 Uiso 1 1 calc R U . . .
H8AB H 0.544533 0.596700 0.292650 0.103 Uiso 1 1 calc R U . . .
O8 O 0.5049(3) 0.8328(3) -0.0475(2) 0.0832(8) Uani 1 1 d . U . . .
O9 O 0.5526(3) 0.8792(4) -0.1546(3) 0.1016(11) Uani 1 1 d . U . . .
C9 C 0.8954(4) 0.6414(3) 0.6284(3) 0.0773(11) Uani 1 1 d . U . . .
H9A H 0.944982 0.705248 0.633177 0.093 Uiso 1 1 calc R U . . .
H9AB H 0.894046 0.637619 0.685693 0.093 Uiso 1 1 calc R U . . .
C10 C 0.4307(4) 0.6269(3) 0.6920(3) 0.0763(11) Uani 1 1 d . U . . .
C12 C 0.2404(4) 0.6077(4) 0.6900(4) 0.0846(12) Uani 1 1 d . U . . .
H12 H 0.162042 0.603406 0.659117 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3162(4) 0.6209(3) 0.6484(3) 0.0792(11) Uani 1 1 d . U . . .
H11 H 0.289213 0.625912 0.589956 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2768(5) 0.6006(3) 0.7759(4) 0.0878(13) Uani 1 1 d . U . . .
C14 C 0.3934(5) 0.6089(4) 0.8197(4) 0.0885(13) Uani 1 1 d . U . . .
H14 H 0.420338 0.605574 0.878497 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4701(4) 0.6217(4) 0.7797(3) 0.0867(13) Uani 1 1 d . U . . .
H15 H 0.548632 0.626907 0.810738 0.104 Uiso 1 1 calc R U . . .
C16 C 0.1936(6) 0.5804(4) 0.8184(5) 0.1049(17) Uani 1 1 d . U . . .
H16A H 0.232753 0.608112 0.880378 0.126 Uiso 1 1 calc R U . A 6
H16B H 0.132413 0.616611 0.796198 0.126 Uiso 1 1 calc R U . A 6
C23 C 0.8928(3) 0.4650(3) 0.5999(3) 0.0693(9) Uani 1 1 d . U . . .
C24 C 0.9175(4) 0.3882(4) 0.5514(3) 0.0755(10) Uani 1 1 d . U . . .
H24 H 0.965210 0.403165 0.520776 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8721(4) 0.2907(4) 0.5482(3) 0.0808(11) Uani 1 1 d . U . . .
H25 H 0.889484 0.239213 0.515315 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8015(4) 0.2662(3) 0.5920(3) 0.0761(11) Uani 1 1 d . U . . .
C27 C 0.7788(4) 0.3427(4) 0.6405(3) 0.0808(11) Uani 1 1 d . U . . .
H27 H 0.732487 0.327343 0.672113 0.097 Uiso 1 1 calc R U . . .
C28 C 0.8225(4) 0.4416(4) 0.6439(3) 0.0759(11) Uani 1 1 d . U . . .
H28 H 0.804136 0.492832 0.676236 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7511(4) 0.1584(4) 0.5892(4) 0.0911(13) Uani 1 1 d . U . . .
H29A H 0.779644 0.113213 0.555251 0.109 Uiso 1 1 calc R U . . .
H29B H 0.774831 0.145235 0.647913 0.109 Uiso 1 1 calc R U . . .
C30 C 0.5802(4) 0.1163(3) 0.4654(3) 0.0796(11) Uani 1 1 d . U . . .
C31 C 0.4529(4) 0.1086(3) 0.4309(3) 0.0741(10) Uani 1 1 d . U . . .
C32 C 0.3962(5) 0.0950(4) 0.3430(3) 0.0869(12) Uani 1 1 d . U . . .
H32 H 0.436369 0.088423 0.305647 0.104 Uiso 1 1 calc R U . . .
C33 C 0.2811(5) 0.0913(4) 0.3107(4) 0.0895(13) Uani 1 1 d . U . . .
H33 H 0.243671 0.083573 0.250663 0.107 Uiso 1 1 calc R U . . .
C34 C 0.2736(4) 0.1120(3) 0.4447(3) 0.0765(11) Uani 1 1 d . U . . .
H34 H 0.231339 0.118133 0.480559 0.092 Uiso 1 1 calc R U . . .
C35 C 0.3898(4) 0.1179(3) 0.4826(3) 0.0751(10) Uani 1 1 d . U . . .
H35 H 0.425597 0.128100 0.542942 0.090 Uiso 1 1 calc R U . . .
C36 C 0.6405(4) 0.7471(3) 0.2390(3) 0.0783(11) Uani 1 1 d . U . . .
C37 C 0.6675(6) 0.8457(4) 0.2329(3) 0.0945(14) Uani 1 1 d . U . . .
H37 H 0.689959 0.896842 0.282112 0.113 Uiso 1 1 calc R U . . .
C38 C 0.6616(5) 0.8690(4) 0.1552(3) 0.0898(13) Uani 1 1 d . U . . .
H38 H 0.680259 0.936417 0.151791 0.108 Uiso 1 1 calc R U . . .
C39 C 0.6290(5) 0.7962(4) 0.0822(3) 0.0834(12) Uani 1 1 d . U . . .
C40 C 0.6035(7) 0.6986(4) 0.0901(4) 0.112(2) Uani 1 1 d . U . . .
H40 H 0.580949 0.647747 0.040735 0.134 Uiso 1 1 calc R U . . .
C41 C 0.6097(5) 0.6722(4) 0.1675(3) 0.0963(15) Uani 1 1 d . U . . .
H41 H 0.593255 0.604574 0.171153 0.116 Uiso 1 1 calc R U . . .
C42 C 0.6231(5) 0.8238(5) -0.0025(3) 0.0926(14) Uani 1 1 d . U . . .
H42A H 0.676243 0.887447 0.007438 0.111 Uiso 1 1 calc R U . . .
H42B H 0.643477 0.771997 -0.036880 0.111 Uiso 1 1 calc R U . . .
C43 C 0.4829(4) 0.8599(4) -0.1237(3) 0.0782(11) Uani 1 1 d . U . . .
C44 C 0.3595(4) 0.8631(3) -0.1658(3) 0.0738(10) Uani 1 1 d . U . . .
C45 C 0.3190(4) 0.8770(3) -0.2503(3) 0.0774(11) Uani 1 1 d . U . . .
H45 H 0.368028 0.881253 -0.281181 0.093 Uiso 1 1 calc R U . . .
C46 C 0.2072(4) 0.8844(4) -0.2884(3) 0.0806(11) Uani 1 1 d . U . . .
H46 H 0.181061 0.893269 -0.345802 0.097 Uiso 1 1 calc R U . . .
C47 C 0.1725(5) 0.8631(4) -0.1668(4) 0.0879(13) Uani 1 1 d . U . . .
H47 H 0.120965 0.856783 -0.138112 0.106 Uiso 1 1 calc R U . . .
C48 C 0.2832(4) 0.8550(4) -0.1242(3) 0.0821(12) Uani 1 1 d . U . . .
H48 H 0.306752 0.844032 -0.067383 0.099 Uiso 1 1 calc R U . . .
C1A C 0.2225(8) 0.7045(8) 1.0910(6) 0.129(3) Uani 0.543(6) 1 d G U P B -1
C2A C 0.2965(9) 0.6808(7) 1.1648(7) 0.124(3) Uani 0.543(6) 1 d G U P B -1
C3A C 0.3801(8) 0.7558(9) 1.2282(6) 0.143(4) Uani 0.543(6) 1 d G U P B -1
H3A H 0.430098 0.739810 1.278058 0.171 Uiso 0.543(6) 1 calc R U P B -1
C4A C 0.3897(9) 0.8546(8) 1.2178(7) 0.152(4) Uani 0.543(6) 1 d G U P B -1
H4A H 0.446245 0.905358 1.260662 0.183 Uiso 0.543(6) 1 calc R U P B -1
C5A C 0.3158(11) 0.8783(6) 1.1440(9) 0.157(4) Uani 0.543(6) 1 d G U P B -1
H5A H 0.322272 0.945108 1.136995 0.188 Uiso 0.543(6) 1 calc R U P B -1
C6A C 0.2322(9) 0.8033(9) 1.0806(6) 0.140(4) Uani 0.543(6) 1 d G U P B -1
H6A H 0.182151 0.819309 1.030723 0.168 Uiso 0.543(6) 1 calc R U P B -1
C7A C 0.1236(17) 0.6214(15) 1.0253(11) 0.157(5) Uani 0.543(6) 1 d . U P B -1
H7AA H 0.091414 0.644339 0.971762 0.235 Uiso 0.543(6) 1 calc R U P B -1
H7AC H 0.064644 0.605793 1.048597 0.235 Uiso 0.543(6) 1 calc R U P B -1
H7AD H 0.152660 0.561957 1.014143 0.235 Uiso 0.543(6) 1 calc R U P B -1
C8A C 0.2867(15) 0.5712(13) 1.1700(12) 0.146(4) Uani 0.543(6) 1 d . U P B -1
H8AA H 0.272173 0.531665 1.113636 0.218 Uiso 0.543(6) 1 calc R U P B -1
H8AC H 0.223943 0.549904 1.188244 0.218 Uiso 0.543(6) 1 calc R U P B -1
H8AD H 0.357570 0.561938 1.211361 0.218 Uiso 0.543(6) 1 calc R U P B -1
C1B C 0.3397(11) 0.8256(7) 1.1390(10) 0.146(4) Uani 0.457(6) 1 d G U P B -2
H1B H 0.385580 0.886953 1.141724 0.176 Uiso 0.457(6) 1 calc R U P B -2
C2B C 0.2566(12) 0.8236(8) 1.1754(9) 0.147(4) Uani 0.457(6) 1 d G U P B -2
H2B H 0.246389 0.883629 1.202682 0.177 Uiso 0.457(6) 1 calc R U P B -2
C3B C 0.1887(10) 0.7329(10) 1.1714(8) 0.136(4) Uani 0.457(6) 1 d G U P B -2
H3B H 0.132579 0.731566 1.196039 0.163 Uiso 0.457(6) 1 calc R U P B -2
C4B C 0.2039(9) 0.6442(8) 1.1311(8) 0.125(4) Uani 0.457(6) 1 d G U P B -2
C5B C 0.2869(10) 0.6462(7) 1.0948(8) 0.125(3) Uani 0.457(6) 1 d G U P B -2
C6B C 0.3548(9) 0.7369(9) 1.0987(9) 0.127(3) Uani 0.457(6) 1 d G U P B -2
H6B H 0.410960 0.738209 1.074123 0.153 Uiso 0.457(6) 1 calc R U P B -2
C7B C 0.308(2) 0.5469(16) 1.0521(13) 0.155(6) Uani 0.457(6) 1 d . U P B -2
H7BA H 0.380918 0.560243 1.044595 0.232 Uiso 0.457(6) 1 calc R U P B -2
H7BB H 0.246998 0.520362 0.996346 0.232 Uiso 0.457(6) 1 calc R U P B -2
H7BC H 0.310021 0.498449 1.089047 0.232 Uiso 0.457(6) 1 calc R U P B -2
C8B C 0.126(2) 0.552(2) 1.1235(16) 0.178(8) Uani 0.457(6) 1 d . U P B -2
H8BA H 0.062049 0.538864 1.068792 0.268 Uiso 0.457(6) 1 calc R U P B -2
H8BB H 0.098561 0.559015 1.170464 0.268 Uiso 0.457(6) 1 calc R U P B -2
H8BC H 0.166351 0.497547 1.126139 0.268 Uiso 0.457(6) 1 calc R U P B -2
C1C C 0.1103(11) 0.1355(9) 0.0783(7) 0.132(3) Uani 0.5 1 d G U P C -3
C2C C -0.0019(9) 0.1471(9) 0.0414(6) 0.140(3) Uani 0.5 1 d DG U P C -3
C3C C -0.0267(9) 0.2418(11) 0.0505(7) 0.146(4) Uani 0.5 1 d G U P C -3
H3C H -0.102590 0.249725 0.025574 0.175 Uiso 0.5 1 calc R U P C -3
C4C C 0.0606(12) 0.3248(8) 0.0964(8) 0.154(4) Uani 0.5 1 d G U P C -3
H4C H 0.043823 0.388859 0.102549 0.185 Uiso 0.5 1 calc R U P C -3
C5C C 0.1728(11) 0.3132(9) 0.1333(8) 0.157(5) Uani 0.5 1 d G U P C -3
H5C H 0.231887 0.369283 0.164310 0.188 Uiso 0.5 1 calc R U P C -3
C6C C 0.1977(8) 0.2185(11) 0.1242(8) 0.149(4) Uani 0.5 1 d G U P C -3
H6C H 0.273539 0.210571 0.149098 0.178 Uiso 0.5 1 calc R U P C -3
C8C C -0.072(2) 0.0417(14) -0.0075(11) 0.198(10) Uani 0.5 1 d D U P C -3
H8C1 H -0.079492 0.000882 0.033524 0.297 Uiso 0.5 1 calc R U P C -3
H8C2 H -0.032442 0.011265 -0.041302 0.297 Uiso 0.5 1 calc R U P C -3
H8C3 H -0.147020 0.046375 -0.045678 0.297 Uiso 0.5 1 calc R U P C -3
C7C C 0.111(3) 0.0337(18) 0.0530(14) 0.177(7) Uani 0.5 1 d . U P C -3
H7C1 H 0.165069 0.012395 0.100107 0.265 Uiso 0.5 1 calc R U P C -3
H7C2 H 0.132385 0.025178 0.003016 0.265 Uiso 0.5 1 calc R U P C -3
H7C3 H 0.034641 -0.006480 0.038383 0.265 Uiso 0.5 1 calc R U P C -3
Cl1D Cl 0.1196(3) 0.2405(4) 0.1316(2) 0.1171(12) Uani 0.479(3) 1 d . U P D -4
O1D O 0.0856(10) 0.1444(11) 0.1545(8) 0.144(3) Uani 0.479(3) 1 d . U P D -4
O3D O 0.0507(14) 0.3030(13) 0.1532(10) 0.169(4) Uani 0.479(3) 1 d . U P D -4
O4D O 0.2338(13) 0.2772(18) 0.1746(13) 0.220(7) Uani 0.479(3) 1 d . U P D -4
O2D O 0.0945(15) 0.2235(13) 0.0454(8) 0.169(4) Uani 0.479(3) 1 d . U P D -4
Cl1E Cl 0.0068(14) -0.0012(15) 0.4913(9) 0.0970(15) Uani 0.521(3) 1 d . U P D
-5
O1E O -0.1096(13) -0.0226(18) 0.4404(13) 0.232(8) Uani 0.521(3) 1 d . U P D -5
O2E O 0.0399(14) 0.1184(10) 0.5055(13) 0.186(5) Uani 0.521(3) 1 d . U P D -5
O3E O -0.003(2) -0.0168(17) 0.5685(8) 0.224(9) Uani 0.521(3) 1 d . U P D -5
O4E O 0.0729(12) -0.0305(11) 0.4747(17) 0.199(7) Uani 0.521(3) 1 d . U P D -5
C18 C 0.1197(8) 0.3122(5) 0.8331(6) 0.084(2) Uani 0.534(6) 1 d G U P E 6
C19 C 0.0729(10) 0.2753(7) 0.7445(5) 0.093(4) Uani 0.534(6) 1 d G U P E 6
H19 H 0.075881 0.318531 0.706348 0.111 Uiso 0.534(6) 1 calc R U P E 6
C20 C 0.0218(10) 0.1746(8) 0.7123(4) 0.093(3) Uani 0.534(6) 1 d G U P E 6
H20 H -0.009793 0.149655 0.652409 0.112 Uiso 0.534(6) 1 calc R U P E 6
N1 N 0.0175(10) 0.1107(6) 0.7688(6) 0.088(4) Uani 0.534(6) 1 d G U P E 6
C21 C 0.0643(8) 0.1476(5) 0.8574(6) 0.095(3) Uani 0.534(6) 1 d G U P E 6
H21 H 0.061323 0.104398 0.895572 0.114 Uiso 0.534(6) 1 calc R U P E 6
C22 C 0.1154(7) 0.2483(5) 0.8896(4) 0.092(2) Uani 0.534(6) 1 d G U P E 6
H22 H 0.146998 0.273274 0.949513 0.110 Uiso 0.534(6) 1 calc R U P E 6
C17 C 0.1766(10) 0.4197(9) 0.8691(8) 0.095(2) Uani 0.534(6) 1 d . U P E 6
O4 O 0.1421(17) 0.4776(17) 0.8075(13) 0.099(4) Uani 0.534(6) 1 d . U P E 6
O13 O 0.2450(9) 0.4512(8) 0.9409(6) 0.134(3) Uani 0.534(6) 1 d . U P E 6
N1J N 0.0256(15) 0.1083(11) 0.7612(11) 0.089(3) Uani 0.466(6) 1 d . U P E -7
C1J C 0.0861(10) 0.4282(9) 0.8231(8) 0.084(2) Uani 0.466(6) 1 d . U P E -7
C2J C 0.0646(11) 0.3185(9) 0.8011(9) 0.078(2) Uani 0.466(6) 1 d . U P E -7
C3J C 0.0159(12) 0.2600(9) 0.8445(9) 0.101(3) Uani 0.466(6) 1 d . U P E -7
H3J H -0.002448 0.289733 0.890226 0.121 Uiso 0.466(6) 1 calc R U P E -7
C4J C -0.0059(14) 0.1565(10) 0.8201(11) 0.102(3) Uani 0.466(6) 1 d . U P E -7
H4J H -0.045693 0.118192 0.846968 0.123 Uiso 0.466(6) 1 calc R U P E -7
C5J C 0.0687(14) 0.1663(12) 0.7231(10) 0.093(3) Uani 0.466(6) 1 d . U P E -7
H5J H 0.087987 0.135771 0.678084 0.111 Uiso 0.466(6) 1 calc R U P E -7
C6J C 0.0906(18) 0.2706(13) 0.7406(11) 0.087(3) Uani 0.466(6) 1 d . U P E -7
H6J H 0.124135 0.306480 0.708695 0.105 Uiso 0.466(6) 1 calc R U P E -7
O1J O 0.0438(10) 0.4724(7) 0.8635(8) 0.125(3) Uani 0.466(6) 1 d . U P E -7
O2J O 0.1616(17) 0.4679(18) 0.7923(15) 0.085(3) Uani 0.466(6) 1 d . U P E -7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1798 0.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.6522 1.3843 '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
N3 Ag1 N2 151.61(15) 2_565 . ?
N3 Ag1 N1 105.5(15) 2_565 2_556 ?
N2 Ag1 N1 102.1(15) . 2_556 ?
N3 Ag1 O3E 95.9(6) 2_565 2_556 ?
N2 Ag1 O3E 91.5(5) . 2_556 ?
N3 Ag1 O1D 87.6(3) 2_565 . ?
N2 Ag1 O1D 82.7(3) . . ?
C10 O1 C7 116.9(3) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 C9 119.4(4) . . ?
C6 C1 C9 120.8(4) . . ?
C34 N2 C33 117.6(4) . . ?
C34 N2 Ag1 123.8(3) . . ?
C33 N2 Ag1 118.3(3) . . ?
C23 O2 C9 117.9(3) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 C8 120.6(4) . . ?
C2 C3 C8 120.3(4) . . ?
C36 O3 C8 117.1(4) . . ?
C46 N3 C47 117.4(4) . . ?
C46 N3 Ag1 122.2(3) . 2_565 ?
C47 N3 Ag1 118.8(3) . 2_565 ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C7 122.5(4) . . ?
C4 C5 C7 118.5(4) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C30 O6 C29 115.7(4) . . ?
O1 C7 C5 109.2(3) . . ?
O1 C7 H7A 109.8 . . ?
C5 C7 H7A 109.8 . . ?
O1 C7 H7AB 109.8 . . ?
C5 C7 H7AB 109.8 . . ?
H7A C7 H7AB 108.3 . . ?
O3 C8 C3 106.8(4) . . ?
O3 C8 H8A 110.4 . . ?
C3 C8 H8A 110.4 . . ?
O3 C8 H8AB 110.4 . . ?
C3 C8 H8AB 110.4 . . ?
H8A C8 H8AB 108.6 . . ?
C43 O8 C42 115.9(4) . . ?
O2 C9 C1 112.1(4) . . ?
O2 C9 H9A 109.2 . . ?
C1 C9 H9A 109.2 . . ?
O2 C9 H9AB 109.2 . . ?
C1 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
O1 C10 C11 125.5(5) . . ?
O1 C10 C15 115.2(4) . . ?
C11 C10 C15 119.3(4) . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C12 C13 C14 117.5(5) . . ?
C12 C13 C16 121.0(5) . . ?
C14 C13 C16 121.4(6) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
O4 C16 C13 116.0(7) . . ?
C13 C16 O2J 99.3(8) . . ?
O4 C16 H16A 108.3 . . ?
C13 C16 H16A 108.3 . . ?
O4 C16 H16B 108.3 . . ?
C13 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C28 C23 O2 124.4(4) . . ?
C28 C23 C24 119.2(4) . . ?
O2 C23 C24 116.4(4) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C29 119.9(4) . . ?
C25 C26 C29 122.0(5) . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 119.9(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O6 C29 C26 109.7(4) . . ?
O6 C29 H29A 109.7 . . ?
C26 C29 H29A 109.7 . . ?
O6 C29 H29B 109.7 . . ?
C26 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O7 C30 O6 124.8(5) . . ?
O7 C30 C31 123.2(5) . . ?
O6 C30 C31 112.0(4) . . ?
C32 C31 C35 117.9(4) . . ?
C32 C31 C30 118.4(4) . . ?
C35 C31 C30 123.6(4) . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N2 C33 C32 123.1(5) . . ?
N2 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N2 C34 C35 122.9(4) . . ?
N2 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C34 C35 C31 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C31 C35 H35 120.4 . . ?
O3 C36 C41 124.2(4) . . ?
O3 C36 C37 115.7(4) . . ?
C41 C36 C37 120.1(5) . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.5(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 117.5(5) . . ?
C40 C39 C42 122.1(5) . . ?
C38 C39 C42 120.4(5) . . ?
C39 C40 C41 122.7(5) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C36 C41 C40 118.3(5) . . ?
C36 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
O8 C42 C39 106.7(4) . . ?
O8 C42 H42A 110.4 . . ?
C39 C42 H42A 110.4 . . ?
O8 C42 H42B 110.4 . . ?
C39 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
O9 C43 O8 124.4(5) . . ?
O9 C43 C44 123.9(4) . . ?
O8 C43 C44 111.7(4) . . ?
C48 C44 C45 117.7(5) . . ?
C48 C44 C43 123.2(4) . . ?
C45 C44 C43 119.0(4) . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
N3 C46 C45 123.1(4) . . ?
N3 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
N3 C47 C48 122.9(5) . . ?
N3 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C44 119.2(5) . . ?
C47 C48 H48 120.4 . . ?
C44 C48 H48 120.4 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 119.0(11) . . ?
C6A C1A C7A 120.7(11) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C8A 122.3(11) . . ?
C1A C2A C8A 117.6(11) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
C1A C7A H7AD 109.5 . . ?
H7AA C7A H7AD 109.5 . . ?
H7AC C7A H7AD 109.5 . . ?
C2A C8A H8AA 109.5 . . ?
C2A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
C2A C8A H8AD 109.5 . . ?
H8AA C8A H8AD 109.5 . . ?
H8AC C8A H8AD 109.5 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C8B 121.8(15) . . ?
C3B C4B C8B 118.0(15) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C7B 120.7(11) . . ?
C6B C5B C7B 119.2(11) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C7C 107.3(15) . . ?
C6C C1C C7C 132.5(15) . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C C8C 134.9(14) . . ?
C1C C2C C8C 105.0(14) . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C2C C8C H8C1 109.5 . . ?
C2C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C2C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
O2D Cl1D O4D 110.0(12) . . ?
O2D Cl1D O3D 110.1(10) . . ?
O4D Cl1D O3D 113.5(14) . . ?
O2D Cl1D O1D 107.8(10) . . ?
O4D Cl1D O1D 109.9(11) . . ?
O3D Cl1D O1D 105.4(8) . . ?
Cl1D O1D Ag1 139.3(8) . . ?
O4E Cl1E O3E 117(2) . . ?
O4E Cl1E O1E 126.0(17) . . ?
O3E Cl1E O1E 98.0(12) . . ?
O4E Cl1E O2E 107.1(14) . . ?
O3E Cl1E O2E 103.5(13) . . ?
O1E Cl1E O2E 102.6(16) . . ?
C19 C18 C22 120.0 . . ?
C19 C18 C17 120.9(7) . . ?
C22 C18 C17 119.1(7) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N1 C20 C19 120.0 . . ?
N1 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 N1 C21 120.0 . . ?
N1 C21 C22 120.0 . . ?
N1 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C18 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18 C22 H22 120.0 . . ?
O13 C17 O4 124.5(14) . . ?
O13 C17 C18 124.4(12) . . ?
O4 C17 C18 111.0(12) . . ?
C17 O4 C16 124.1(17) . . ?
C5J N1J C4J 112.9(14) . . ?
O1J C1J O2J 125.9(14) . . ?
O1J C1J C2J 124.0(11) . . ?
O2J C1J C2J 110.1(12) . . ?
C6J C2J C3J 115.9(13) . . ?
C6J C2J C1J 122.8(12) . . ?
C3J C2J C1J 121.3(11) . . ?
C2J C3J C4J 119.4(12) . . ?
C2J C3J H3J 120.3 . . ?
C4J C3J H3J 120.3 . . ?
N1J C4J C3J 124.2(13) . . ?
N1J C4J H4J 117.9 . . ?
C3J C4J H4J 117.9 . . ?
N1J C5J C6J 127.0(16) . . ?
N1J C5J H5J 116.5 . . ?
C6J C5J H5J 116.5 . . ?
C2J C6J C5J 120.2(15) . . ?
C2J C6J H6J 119.9 . . ?
C5J C6J H6J 119.9 . . ?
C1J O2J C16 112.4(12) . . ?
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
Ag1 N3 2.222(4) 2_565 ?
Ag1 N2 2.223(4) . ?
Ag1 N1 2.46(4) 2_556 ?
Ag1 O3E 2.591(10) 2_556 ?
Ag1 O1D 2.989(10) . ?
O1 C10 1.359(5) . ?
O1 C7 1.428(6) . ?
C1 C2 1.372(7) . ?
C1 C6 1.405(6) . ?
C1 C9 1.511(6) . ?
N2 C34 1.321(6) . ?
N2 C33 1.337(7) . ?
O2 C23 1.374(5) . ?
O2 C9 1.437(6) . ?
C2 C3 1.392(7) . ?
C2 H2 0.9400 . ?
C3 C4 1.382(7) . ?
C3 C8 1.504(7) . ?
O3 C36 1.374(6) . ?
O3 C8 1.439(6) . ?
N3 C46 1.322(6) . ?
N3 C47 1.351(7) . ?
C4 C5 1.392(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(6) . ?
C5 C7 1.497(6) . ?
C6 H6 0.9400 . ?
O6 C30 1.310(6) . ?
O6 C29 1.479(6) . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
O7 C30 1.200(6) . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
O8 C43 1.333(5) . ?
O8 C42 1.464(6) . ?
O9 C43 1.188(6) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C10 C11 1.371(7) . ?
C10 C15 1.403(7) . ?
C12 C11 1.378(7) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9400 . ?
C11 H11 0.9400 . ?
C13 C14 1.389(8) . ?
C13 C16 1.482(7) . ?
C14 C15 1.367(7) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 O4 1.43(2) . ?
C16 O2J 1.51(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C23 C28 1.374(6) . ?
C23 C24 1.389(7) . ?
C24 C25 1.369(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.374(7) . ?
C26 C29 1.517(7) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.501(7) . ?
C31 C32 1.377(7) . ?
C31 C35 1.378(6) . ?
C32 C33 1.365(8) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C41 1.374(7) . ?
C36 C37 1.379(7) . ?
C37 C38 1.370(7) . ?
C37 H37 0.9400 . ?
C38 C39 1.372(7) . ?
C38 H38 0.9400 . ?
C39 C40 1.371(8) . ?
C39 C42 1.507(7) . ?
C40 C41 1.380(8) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.493(7) . ?
C44 C48 1.378(7) . ?
C44 C45 1.388(6) . ?
C45 C46 1.370(7) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.371(7) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.55(2) . ?
C2A C3A 1.3900 . ?
C2A C8A 1.515(19) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9400 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9400 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A H7AA 0.9700 . ?
C7A H7AC 0.9700 . ?
C7A H7AD 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AC 0.9700 . ?
C8A H8AD 0.9700 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9400 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9400 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9400 . ?
C4B C5B 1.3900 . ?
C4B C8B 1.45(2) . ?
C5B C6B 1.3900 . ?
C5B C7B 1.56(2) . ?
C6B H6B 0.9400 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B H7BC 0.9700 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B H8BC 0.9700 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C7C 1.41(3) . ?
C2C C3C 1.3900 . ?
C2C C8C 1.540(10) . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9400 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9400 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9400 . ?
C6C H6C 0.9400 . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C8C H8C3 0.9700 . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C7C H7C3 0.9700 . ?
Cl1D O2D 1.353(12) . ?
Cl1D O4D 1.359(15) . ?
Cl1D O3D 1.416(16) . ?
Cl1D O1D 1.475(14) . ?
Cl1E O4E 1.087(19) . ?
Cl1E O3E 1.388(10) . ?
Cl1E O1E 1.39(2) . ?
Cl1E O2E 1.60(2) . ?
C18 C19 1.3900 . ?
C18 C22 1.3900 . ?
C18 C17 1.491(13) . ?
C19 C20 1.3900 . ?
C19 H19 0.9400 . ?
C20 N1 1.3900 . ?
C20 H20 0.9400 . ?
N1 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C17 O13 1.194(14) . ?
C17 O4 1.39(3) . ?
N1J C5J 1.267(19) . ?
N1J C4J 1.33(2) . ?
C1J O1J 1.167(13) . ?
C1J O2J 1.32(2) . ?
C1J C2J 1.469(17) . ?
C2J C6J 1.30(2) . ?
C2J C3J 1.375(16) . ?
C3J C4J 1.388(19) . ?
C3J H3J 0.9400 . ?
C4J H4J 0.9400 . ?
C5J C6J 1.39(2) . ?
C5J H5J 0.9400 . ?
C6J H6J 0.9400 . ?
