#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312704.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_4312704
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I)
 Halide Complexes as Mercurate(II) Anion Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8202
_journal_paper_doi               10.1021/ic034822j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C138 H136 Cl4 Cu2 Hg2 I6 O12 P4'
_chemical_formula_weight         3541.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.6360(10)
_cell_angle_beta                 90.8220(10)
_cell_angle_gamma                107.3610(10)
_cell_formula_units_Z            2
_cell_length_a                   16.17540(10)
_cell_length_b                   17.87850(10)
_cell_length_c                   25.1879(3)
_cell_measurement_temperature    200(2)
_cell_volume                     6694.86(11)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103511
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.5551
_exptl_absorpt_correction_T_min  0.2395
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         6.506
_refine_diff_density_min         -3.979
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         22689
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1160P)²+64.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                16595
_reflns_number_total             22689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_6.cif
_cod_data_source_block           10a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6694.86(10)
_cod_database_code               4312704
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71702(7) 3.39477(7) -0.22519(5) 0.0383(3) Uani 1 1 d . . .
Cu2 Cu 0.74766(8) 3.23826(8) -0.12578(6) 0.0517(3) Uani 1 1 d . A .
Hg1 Hg 0.78143(5) 3.64124(4) -0.07451(3) 0.0885(2) Uani 1 1 d . . .
Hg2 Hg 0.80071(6) 3.47064(4) -0.02176(3) 0.1013(3) Uani 1 1 d . . .
I1 I 0.74467(5) 3.56380(4) -0.18362(3) 0.0553(2) Uani 1 1 d . A .
I2 I 0.74017(7) 3.36867(5) -0.13304(4) 0.0738(3) Uani 1 1 d . A .
I3 I 0.8245(4) 3.7964(3) -0.0168(2) 0.0996(15) Uani 0.50 1 d P A 1
I7 I 0.8005(3) 3.7981(3) -0.0418(2) 0.0994(15) Uani 0.50 1 d P A 2
I4 I 0.79875(15) 3.33924(12) 0.00203(10) 0.0752(5) Uani 0.50 1 d P A 1
I8 I 0.77972(15) 3.35767(12) 0.03798(12) 0.0819(6) Uani 0.50 1 d P A 2
I5 I 0.93513(6) 3.59141(5) -0.04238(4) 0.0708(2) Uani 1 1 d . A .
I6 I 0.66016(5) 3.53909(4) -0.01513(3) 0.0563(2) Uani 1 1 d . A .
P1 P 0.86925(15) 3.20530(14) -0.13924(10) 0.0340(5) Uani 1 1 d . . .
P2 P 0.82621(14) 3.39350(12) -0.27976(9) 0.0282(5) Uani 1 1 d . . .
P3 P 0.62001(15) 3.14642(15) -0.12279(10) 0.0359(5) Uani 1 1 d . . .
P4 P 0.57722(15) 3.33792(13) -0.26150(9) 0.0301(5) Uani 1 1 d . . .
O1Q O 0.8696(4) 3.1468(4) -0.2003(3) 0.0371(14) Uani 1 1 d . B .
O2Q O 0.8300(4) 3.3091(3) -0.3226(2) 0.0302(13) Uani 1 1 d . B .
O1R O 0.8747(4) 2.9013(3) -0.2313(3) 0.0376(15) Uani 1 1 d . B .
O2R O 0.8569(5) 2.7823(5) -0.2935(4) 0.063(2) Uani 1 1 d . B .
O3R O 0.5712(4) 2.8253(4) -0.2157(3) 0.0369(14) Uani 1 1 d . B .
O4R O 0.5507(6) 2.7078(5) -0.2799(4) 0.069(2) Uani 1 1 d . B .
O1S O 0.5773(4) 3.0789(4) -0.1809(2) 0.0363(14) Uani 1 1 d . B .
O2S O 0.5520(4) 3.2455(3) -0.3023(2) 0.0318(13) Uani 1 1 d . B .
O1T O 0.5022(4) 3.2094(3) -0.4696(2) 0.0322(13) Uani 1 1 d . B .
O2T O 0.4821(5) 3.1285(4) -0.5557(3) 0.0503(18) Uani 1 1 d . B .
O3T O 0.8057(4) 3.2690(4) -0.4937(2) 0.0388(14) Uani 1 1 d . . .
C1Q C 0.8594(5) 3.1612(5) -0.2513(4) 0.0289(18) Uani 1 1 d . . .
C2Q C 0.8616(5) 3.0981(5) -0.2957(4) 0.0288(18) Uani 1 1 d . B .
C3Q C 0.8531(5) 3.1099(5) -0.3478(4) 0.0300(18) Uani 1 1 d . . .
H3QA H 0.8531 3.0668 -0.3789 0.036 Uiso 1 1 calc R B .
C4Q C 0.8447(5) 3.1798(5) -0.3571(4) 0.0268(17) Uani 1 1 d . B .
C5Q C 0.8413(5) 3.2409(4) -0.3107(3) 0.0248(17) Uani 1 1 d . . .
C6Q C 0.8492(5) 3.2329(5) -0.2578(4) 0.0290(18) Uani 1 1 d . B .
H6QA H 0.8476 3.2754 -0.2267 0.035 Uiso 1 1 calc R . .
C7Q C 0.8739(5) 3.0209(5) -0.2868(4) 0.0312(19) Uani 1 1 d . . .
H7QA H 0.9167 3.0383 -0.2535 0.037 Uiso 1 1 calc R B .
C8Q C 0.9133(6) 2.9748(5) -0.3345(4) 0.037(2) Uani 1 1 d . B .
H8QA H 0.8780 2.9645 -0.3695 0.045 Uiso 1 1 calc R . .
H8QB H 0.9112 2.9215 -0.3288 0.045 Uiso 1 1 calc R . .
C9Q C 1.0086(6) 3.0228(6) -0.3390(5) 0.052(3) Uani 1 1 d . . .
H9QA H 1.0256 2.9988 -0.3754 0.062 Uiso 1 1 calc R B .
H9QB H 1.0122 3.0797 -0.3372 0.062 Uiso 1 1 calc R . .
C1Q1 C 1.0732(4) 3.0235(5) -0.2942(4) 0.065(4) Uani 1 1 d G B .
C1Q2 C 1.0905(5) 3.0808(5) -0.2432(4) 0.073(4) Uani 1 1 d G . .
H1QA H 1.0613 3.1207 -0.2355 0.088 Uiso 1 1 calc R B .
C1Q3 C 1.1503(6) 3.0797(6) -0.2035(4) 0.117(7) Uani 1 1 d G B .
H1QB H 1.1620 3.1189 -0.1686 0.141 Uiso 1 1 calc R . .
C1Q4 C 1.1929(6) 3.0213(7) -0.2148(5) 0.127(9) Uani 1 1 d G . .
H1QC H 1.2338 3.0205 -0.1876 0.152 Uiso 1 1 calc R B .
C1Q5 C 1.1757(6) 2.9640(6) -0.2658(6) 0.108(7) Uani 1 1 d G B .
H1QD H 1.2048 2.9241 -0.2735 0.129 Uiso 1 1 calc R . .
C1Q6 C 1.1159(6) 2.9651(5) -0.3055(4) 0.084(5) Uani 1 1 d G . .
H1QE H 1.1041 2.9260 -0.3404 0.101 Uiso 1 1 calc R B .
C2Q1 C 0.9764(3) 3.2785(3) -0.1264(3) 0.038(2) Uani 1 1 d G B .
C2Q2 C 1.0490(4) 3.2527(4) -0.1237(4) 0.071(4) Uani 1 1 d G . .
H2QA H 1.0420 3.1968 -0.1279 0.085 Uiso 1 1 calc R B .
C2Q3 C 1.1320(3) 3.3088(5) -0.1150(4) 0.091(5) Uani 1 1 d G B .
H2QB H 1.1816 3.2912 -0.1132 0.110 Uiso 1 1 calc R . .
C2Q4 C 1.1423(3) 3.3907(5) -0.1089(4) 0.081(4) Uani 1 1 d G . .
H2QC H 1.1990 3.4290 -0.1030 0.097 Uiso 1 1 calc R B .
C2Q5 C 1.0697(5) 3.4164(3) -0.1116(4) 0.068(4) Uani 1 1 d G B .
H2QD H 1.0768 3.4723 -0.1074 0.082 Uiso 1 1 calc R . .
C2Q6 C 0.9867(4) 3.3603(4) -0.1203(3) 0.054(3) Uani 1 1 d G . .
H2QE H 0.9371 3.3779 -0.1221 0.064 Uiso 1 1 calc R B .
C3Q1 C 0.8788(10) 3.1329(7) -0.1022(7) 0.033(10) Uiso 0.50 1 d PG B 1
C3Q2 C 0.9328(10) 3.1579(7) -0.0534(7) 0.068(7) Uiso 0.50 1 d PG B 1
H3QB H 0.9667 3.2134 -0.0395 0.081 Uiso 0.50 1 calc PR B 1
C3Q3 C 0.9372(10) 3.1016(10) -0.0250(6) 0.075(7) Uiso 0.50 1 d PG B 1
H3QC H 0.9741 3.1187 0.0083 0.089 Uiso 0.50 1 calc PR B 1
C3Q4 C 0.8877(11) 3.0204(9) -0.0454(7) 0.072(7) Uiso 0.50 1 d PG B 1
H3QD H 0.8907 2.9820 -0.0261 0.087 Uiso 0.50 1 calc PR B 1
C3Q5 C 0.8337(9) 2.9954(6) -0.0942(6) 0.052(5) Uiso 0.50 1 d PG B 1
H3QE H 0.7998 2.9399 -0.1082 0.062 Uiso 0.50 1 calc PR B 1
C3Q6 C 0.8292(8) 3.0517(8) -0.1226(5) 0.039(4) Uiso 0.50 1 d PG B 1
H3QF H 0.7923 3.0346 -0.1560 0.047 Uiso 0.50 1 calc PR B 1
C3QA C 0.8762(11) 3.1401(11) -0.0970(7) 0.041(12) Uiso 0.50 1 d PG B 2
C3QB C 0.8915(12) 3.0659(11) -0.1165(6) 0.071(7) Uiso 0.50 1 d PG B 2
H3QG H 0.8988 3.0470 -0.1544 0.085 Uiso 0.50 1 calc PR B 2
C3QC C 0.8962(13) 3.0195(9) -0.0806(8) 0.088(9) Uiso 0.50 1 d PG B 2
H3QH H 0.9067 2.9688 -0.0939 0.105 Uiso 0.50 1 calc PR B 2
C3QD C 0.8856(13) 3.0472(11) -0.0251(7) 0.079(8) Uiso 0.50 1 d PG B 2
H3QI H 0.8888 3.0154 -0.0006 0.094 Uiso 0.50 1 calc PR B 2
C3QE C 0.8703(13) 3.1213(11) -0.0057(6) 0.082(8) Uiso 0.50 1 d PG B 2
H3QJ H 0.8630 3.1403 0.0322 0.099 Uiso 0.50 1 calc PR B 2
C3QF C 0.8656(12) 3.1678(9) -0.0416(8) 0.069(7) Uiso 0.50 1 d PG B 2
H3QK H 0.8551 3.2185 -0.0283 0.083 Uiso 0.50 1 calc PR B 2
C4Q1 C 0.9396(3) 3.4465(4) -0.2561(3) 0.036(2) Uani 1 1 d G . .
C4Q2 C 0.9637(4) 3.4992(4) -0.2035(3) 0.054(3) Uani 1 1 d G . .
H4QA H 0.9206 3.5057 -0.1791 0.065 Uiso 1 1 calc R . .
C4Q3 C 1.0508(5) 3.5423(4) -0.1866(3) 0.071(4) Uani 1 1 d G . .
H4QB H 1.0673 3.5783 -0.1506 0.085 Uiso 1 1 calc R . .
C4Q4 C 1.1139(3) 3.5328(5) -0.2223(4) 0.081(5) Uani 1 1 d G . .
H4QC H 1.1735 3.5623 -0.2107 0.098 Uiso 1 1 calc R . .
C4Q5 C 1.0898(4) 3.4802(6) -0.2750(4) 0.086(5) Uani 1 1 d G . .
H4QD H 1.1329 3.4737 -0.2994 0.103 Uiso 1 1 calc R . .
C4Q6 C 1.0026(4) 3.4370(5) -0.2919(3) 0.055(3) Uani 1 1 d G . .
H4QE H 0.9862 3.4010 -0.3279 0.066 Uiso 1 1 calc R . .
C5Q1 C 0.8023(4) 3.4420(3) -0.3302(2) 0.0316(19) Uani 1 1 d G . .
C5Q2 C 0.8343(4) 3.5260(3) -0.3208(2) 0.043(2) Uani 1 1 d G . .
H5QA H 0.8750 3.5578 -0.2898 0.052 Uiso 1 1 calc R . .
C5Q3 C 0.8069(5) 3.5634(3) -0.3567(3) 0.051(3) Uani 1 1 d G . .
H5QB H 0.8288 3.6208 -0.3502 0.062 Uiso 1 1 calc R . .
C5Q4 C 0.7474(5) 3.5168(4) -0.4020(3) 0.059(3) Uani 1 1 d G . .
H5QC H 0.7287 3.5424 -0.4265 0.071 Uiso 1 1 calc R . .
C5Q5 C 0.7153(5) 3.4328(4) -0.4114(3) 0.067(4) Uani 1 1 d G . .
H5QD H 0.6747 3.4010 -0.4424 0.080 Uiso 1 1 calc R . .
C5Q6 C 0.7428(5) 3.3954(2) -0.3755(3) 0.052(3) Uani 1 1 d G . .
H5QE H 0.7208 3.3380 -0.3820 0.063 Uiso 1 1 calc R . .
C1R C 0.7932(5) 2.9045(5) -0.2479(4) 0.0316(19) Uani 1 1 d . . .
C2R C 0.7893(5) 2.9653(4) -0.2728(3) 0.0260(17) Uani 1 1 d . B .
C3R C 0.7072(5) 2.9734(5) -0.2807(3) 0.0255(17) Uani 1 1 d . . .
H3RA H 0.7022 3.0127 -0.2987 0.031 Uiso 1 1 calc R B .
C4R C 0.6323(5) 2.9271(5) -0.2637(3) 0.0261(17) Uani 1 1 d . B .
C5R C 0.6417(5) 2.8681(5) -0.2398(4) 0.0318(19) Uani 1 1 d . . .
C6R C 0.7209(6) 2.8561(5) -0.2319(4) 0.034(2) Uani 1 1 d . B .
H6RA H 0.7251 2.8147 -0.2156 0.041 Uiso 1 1 calc R . .
C7R C 0.5439(5) 2.9409(5) -0.2670(4) 0.0279(17) Uani 1 1 d . . .
H7RA H 0.5218 2.9420 -0.2300 0.034 Uiso 1 1 calc R B .
C8R C 0.4760(5) 2.8704(5) -0.3092(4) 0.0321(19) Uani 1 1 d . B .
H8RA H 0.4903 2.8731 -0.3469 0.039 Uiso 1 1 calc R . .
H8RB H 0.4799 2.8181 -0.3047 0.039 Uiso 1 1 calc R . .
C9R C 0.3819(6) 2.8719(6) -0.3032(5) 0.044(2) Uani 1 1 d . . .
H9RA H 0.3791 2.9261 -0.3043 0.053 Uiso 1 1 calc R B .
H9RB H 0.3435 2.8310 -0.3349 0.053 Uiso 1 1 calc R . .
C1R1 C 0.3481(5) 2.8543(4) -0.2497(3) 0.047(3) Uani 1 1 d G B .
C1R2 C 0.3593(5) 2.9171(3) -0.2019(3) 0.059(3) Uani 1 1 d G . .
H1RA H 0.3864 2.9719 -0.2024 0.071 Uiso 1 1 calc R B .
C1R3 C 0.3308(6) 2.8997(6) -0.1532(3) 0.084(4) Uani 1 1 d G B .
H1RB H 0.3384 2.9426 -0.1206 0.101 Uiso 1 1 calc R . .
C1R4 C 0.2911(7) 2.8196(6) -0.1524(4) 0.108(6) Uani 1 1 d G . .
H1RC H 0.2717 2.8077 -0.1192 0.130 Uiso 1 1 calc R B .
C1R5 C 0.2800(8) 2.7568(4) -0.2002(5) 0.134(9) Uani 1 1 d G B .
H1RD H 0.2529 2.7020 -0.1997 0.161 Uiso 1 1 calc R . .
C1R6 C 0.3085(6) 2.7742(4) -0.2489(4) 0.091(5) Uani 1 1 d G . .
H1RE H 0.3009 2.7313 -0.2815 0.109 Uiso 1 1 calc R B .
C10R C 0.8955(6) 2.8318(6) -0.2541(4) 0.042(2) Uani 1 1 d D . .
C11R C 0.9707(6) 2.8283(6) -0.2203(4) 0.047(2) Uiso 0.50 1 d PD B 1
H11A H 1.0195 2.8285 -0.2442 0.056 Uiso 0.50 1 calc PR B 1
C12R C 1.0073(13) 2.8931(11) -0.1665(7) 0.052(5) Uiso 0.50 1 d PD B 1
H12A H 1.0302 2.9464 -0.1748 0.062 Uiso 0.50 1 calc PR B 1
H12B H 0.9591 2.8958 -0.1431 0.062 Uiso 0.50 1 calc PR B 1
C13R C 1.0784(16) 2.8803(16) -0.1341(13) 0.083(8) Uiso 0.50 1 d PD B 1
H13A H 1.0932 2.9218 -0.0981 0.099 Uiso 0.50 1 calc PR B 1
H13B H 1.1310 2.8876 -0.1543 0.099 Uiso 0.50 1 calc PR B 1
C14R C 1.052(2) 2.7966(14) -0.1247(11) 0.085(9) Uiso 0.50 1 d PD B 1
H14A H 1.1040 2.7871 -0.1104 0.102 Uiso 0.50 1 calc PR B 1
H14B H 1.0107 2.7953 -0.0958 0.102 Uiso 0.50 1 calc PR B 1
C15R C 1.0099(18) 2.7285(17) -0.1747(10) 0.078(8) Uiso 0.50 1 d PD B 1
H15A H 0.9821 2.6785 -0.1632 0.094 Uiso 0.50 1 calc PR B 1
H15B H 1.0553 2.7182 -0.1988 0.094 Uiso 0.50 1 calc PR B 1
C16R C 0.9426(13) 2.7466(10) -0.2067(10) 0.055(5) Uiso 0.50 1 d PD B 1
H16A H 0.8913 2.7438 -0.1855 0.067 Uiso 0.50 1 calc PR B 1
H16B H 0.9239 2.7031 -0.2418 0.067 Uiso 0.50 1 calc PR B 1
C11A C 0.9707(6) 2.8283(6) -0.2203(4) 0.047(2) Uiso 0.50 1 d PD B 2
H11B H 1.0171 2.8820 -0.2137 0.056 Uiso 0.50 1 calc PR B 2
C12A C 0.9420(17) 2.8193(18) -0.1644(8) 0.076(7) Uiso 0.50 1 d PD B 2
H12C H 0.9244 2.8671 -0.1456 0.091 Uiso 0.50 1 calc PR B 2
H12D H 0.8904 2.7703 -0.1701 0.091 Uiso 0.50 1 calc PR B 2
C13A C 1.012(2) 2.812(2) -0.1278(13) 0.113(13) Uiso 0.50 1 d PD B 2
H13C H 1.0570 2.8653 -0.1139 0.136 Uiso 0.50 1 calc PR B 2
H13D H 0.9862 2.7943 -0.0957 0.136 Uiso 0.50 1 calc PR B 2
C14A C 1.051(2) 2.7507(18) -0.1602(10) 0.074(7) Uiso 0.50 1 d PD B 2
H14C H 1.0083 2.6962 -0.1648 0.088 Uiso 0.50 1 calc PR B 2
H14X H 1.1024 2.7533 -0.1371 0.088 Uiso 0.50 1 calc PR B 2
C15A C 1.0798(14) 2.7553(17) -0.2163(9) 0.069(7) Uiso 0.50 1 d PD B 2
H15C H 1.1328 2.8024 -0.2123 0.082 Uiso 0.50 1 calc PR B 2
H15D H 1.0939 2.7053 -0.2346 0.082 Uiso 0.50 1 calc PR B 2
C16A C 1.0086(13) 2.7640(11) -0.2513(8) 0.052(5) Uiso 0.50 1 d PD B 2
H16C H 0.9617 2.7111 -0.2634 0.063 Uiso 0.50 1 calc PR B 2
H16D H 1.0323 2.7786 -0.2846 0.063 Uiso 0.50 1 calc PR B 2
C17R C 0.5385(6) 2.7420(6) -0.2361(4) 0.043(2) Uani 1 1 d D . .
C18R C 0.4996(13) 2.7063(10) -0.1903(7) 0.043(6) Uiso 0.50 1 d PD B 1
H18A H 0.4568 2.7323 -0.1720 0.051 Uiso 0.50 1 calc PR B 1
C19R C 0.4629(17) 2.6151(11) -0.2094(10) 0.057(6) Uiso 0.50 1 d PD B 1
H19A H 0.5116 2.5923 -0.2172 0.068 Uiso 0.50 1 calc PR B 1
H19B H 0.4258 2.5999 -0.2445 0.068 Uiso 0.50 1 calc PR B 1
C20R C 0.4100(19) 2.5763(19) -0.1691(11) 0.075(9) Uiso 0.50 1 d PD B 1
H20A H 0.3665 2.6038 -0.1558 0.090 Uiso 0.50 1 calc PR B 1
H20B H 0.3793 2.5180 -0.1865 0.090 Uiso 0.50 1 calc PR B 1
C21R C 0.474(2) 2.5862(19) -0.1225(15) 0.110(12) Uiso 0.50 1 d PD B 1
H21A H 0.5093 2.5492 -0.1348 0.133 Uiso 0.50 1 calc PR B 1
H21X H 0.4428 2.5710 -0.0915 0.133 Uiso 0.50 1 calc PR B 1
C22R C 0.534(2) 2.6721(19) -0.1032(12) 0.108(11) Uiso 0.50 1 d PD B 1
H22A H 0.5828 2.6738 -0.0784 0.129 Uiso 0.50 1 calc PR B 1
H22X H 0.5015 2.7066 -0.0815 0.129 Uiso 0.50 1 calc PR B 1
C23R C 0.5695(14) 2.7067(15) -0.1497(9) 0.061(6) Uiso 0.50 1 d PD B 1
H23A H 0.6056 2.6747 -0.1695 0.074 Uiso 0.50 1 calc PR B 1
H23B H 0.6077 2.7633 -0.1341 0.074 Uiso 0.50 1 calc PR B 1
C18A C 0.4755(17) 2.7060(13) -0.1998(9) 0.057(7) Uiso 0.50 1 d PD B 2
H18X H 0.4275 2.7271 -0.2081 0.069 Uiso 0.50 1 calc PR B 2
C19A C 0.494(2) 2.7486(18) -0.1392(9) 0.091(9) Uiso 0.50 1 d PD B 2
H19C H 0.4907 2.8045 -0.1326 0.110 Uiso 0.50 1 calc PR B 2
H19D H 0.5540 2.7525 -0.1264 0.110 Uiso 0.50 1 calc PR B 2
C20A C 0.429(2) 2.7014(17) -0.1077(15) 0.105(11) Uiso 0.50 1 d PD B 2
H20C H 0.4428 2.7288 -0.0678 0.126 Uiso 0.50 1 calc PR B 2
H20D H 0.3702 2.7020 -0.1186 0.126 Uiso 0.50 1 calc PR B 2
C21A C 0.428(2) 2.6147(17) -0.1178(14) 0.103(11) Uiso 0.50 1 d PD B 2
H21B H 0.4878 2.6102 -0.1182 0.124 Uiso 0.50 1 calc PR B 2
H21Y H 0.3970 2.5885 -0.0905 0.124 Uiso 0.50 1 calc PR B 2
C22A C 0.379(3) 2.581(3) -0.1739(13) 0.126(17) Uiso 0.50 1 d PD B 2
H22B H 0.3221 2.5903 -0.1718 0.152 Uiso 0.50 1 calc PR B 2
H22Y H 0.3690 2.5216 -0.1857 0.152 Uiso 0.50 1 calc PR B 2
C23A C 0.426(2) 2.6181(13) -0.2166(13) 0.077(9) Uiso 0.50 1 d PD B 2
H23C H 0.4670 2.5881 -0.2311 0.092 Uiso 0.50 1 calc PR B 2
H23Y H 0.3825 2.6086 -0.2476 0.092 Uiso 0.50 1 calc PR B 2
C1S C 0.5683(5) 3.0924(5) -0.2322(3) 0.0279(17) Uani 1 1 d . . .
C2S C 0.5506(5) 3.0240(5) -0.2769(3) 0.0251(17) Uani 1 1 d . B .
C3S C 0.5352(5) 3.0338(5) -0.3285(3) 0.0260(17) Uani 1 1 d . . .
H3SA H 0.5242 2.9879 -0.3595 0.031 Uiso 1 1 calc R B .
C4S C 0.5350(5) 3.1077(5) -0.3373(3) 0.0256(17) Uani 1 1 d . B .
C5S C 0.5544(5) 3.1739(5) -0.2913(3) 0.0248(16) Uani 1 1 d . . .
C6S C 0.5716(5) 3.1685(5) -0.2384(4) 0.0302(18) Uani 1 1 d . B .
H6SA H 0.5851 3.2150 -0.2075 0.036 Uiso 1 1 calc R . .
C7S C 0.5114(5) 3.1171(5) -0.3934(3) 0.0266(17) Uani 1 1 d . . .
H7SA H 0.4752 3.1546 -0.3870 0.032 Uiso 1 1 calc R B .
C8S C 0.4557(6) 3.0365(5) -0.4348(4) 0.0320(19) Uani 1 1 d . B .
H8SA H 0.4487 3.0470 -0.4711 0.038 Uiso 1 1 calc R . .
H8SB H 0.4877 2.9963 -0.4394 0.038 Uiso 1 1 calc R . .
C9S C 0.3667(6) 2.9999(6) -0.4180(4) 0.043(2) Uani 1 1 d . . .
H9SA H 0.3737 2.9871 -0.3825 0.052 Uiso 1 1 calc R B .
H9SB H 0.3369 2.9481 -0.4459 0.052 Uiso 1 1 calc R . .
C1S1 C 0.3094(4) 3.0547(4) -0.4116(3) 0.044(2) Uani 1 1 d G B .
C1S2 C 0.2925(5) 3.0920(5) -0.3593(3) 0.065(3) Uani 1 1 d G . .
H1SA H 0.3154 3.0820 -0.3277 0.077 Uiso 1 1 calc R B .
C1S3 C 0.2422(5) 3.1440(5) -0.3530(3) 0.085(5) Uani 1 1 d G B .
H1SB H 0.2306 3.1694 -0.3172 0.103 Uiso 1 1 calc R . .
C1S4 C 0.2087(5) 3.1586(5) -0.3991(5) 0.076(4) Uani 1 1 d G . .
H1SC H 0.1743 3.1941 -0.3949 0.091 Uiso 1 1 calc R B .
C1S5 C 0.2255(5) 3.1213(5) -0.4515(4) 0.075(4) Uani 1 1 d G B .
H1SD H 0.2026 3.1314 -0.4830 0.091 Uiso 1 1 calc R . .
C1S6 C 0.2759(5) 3.0694(5) -0.4577(3) 0.056(3) Uani 1 1 d G . .
H1SE H 0.2874 3.0439 -0.4935 0.067 Uiso 1 1 calc R B .
C2S1 C 0.5321(3) 3.1833(4) -0.0958(3) 0.038(2) Uani 1 1 d G B .
C2S2 C 0.5528(4) 3.2627(4) -0.0628(3) 0.068(4) Uani 1 1 d G . .
H2SA H 0.6114 3.2973 -0.0570 0.081 Uiso 1 1 calc R B .
C2S3 C 0.4879(5) 3.2914(4) -0.0381(4) 0.089(5) Uani 1 1 d G B .
H2SB H 0.5021 3.3457 -0.0155 0.106 Uiso 1 1 calc R . .
C2S4 C 0.4023(5) 3.2407(5) -0.0464(4) 0.070(4) Uani 1 1 d G . .
H2SC H 0.3579 3.2604 -0.0296 0.084 Uiso 1 1 calc R B .
C2S5 C 0.3815(3) 3.1613(5) -0.0795(4) 0.062(3) Uani 1 1 d G B .
H2SD H 0.3229 3.1266 -0.0852 0.074 Uiso 1 1 calc R . .
C2S6 C 0.4464(4) 3.1326(3) -0.1042(3) 0.052(3) Uani 1 1 d G . .
H2SE H 0.4322 3.0783 -0.1267 0.063 Uiso 1 1 calc R B .
C3S1 C 0.6314(14) 3.0747(10) -0.0850(8) 0.063(15) Uiso 0.50 1 d PG B 1
C3S2 C 0.5876(12) 2.9917(10) -0.1034(6) 0.060(6) Uiso 0.50 1 d PG B 1
H3SB H 0.5558 2.9696 -0.1388 0.072 Uiso 0.50 1 calc PR B 1
C3S3 C 0.5903(12) 2.9412(8) -0.0700(8) 0.082(8) Uiso 0.50 1 d PG B 1
H3SC H 0.5604 2.8846 -0.0825 0.098 Uiso 0.50 1 calc PR B 1
C3S4 C 0.6369(13) 2.9737(12) -0.0182(8) 0.079(10) Uiso 0.50 1 d PG B 1
H3SD H 0.6388 2.9392 0.0046 0.095 Uiso 0.50 1 calc PR B 1
C3S5 C 0.6807(12) 3.0567(12) 0.0001(7) 0.087(9) Uiso 0.50 1 d PG B 1
H3SE H 0.7125 3.0788 0.0355 0.104 Uiso 0.50 1 calc PR B 1
C3S6 C 0.6779(13) 3.1071(9) -0.0333(8) 0.084(8) Uiso 0.50 1 d PG B 1
H3SF H 0.7079 3.1638 -0.0207 0.100 Uiso 0.50 1 calc PR B 1
C3SA C 0.6196(12) 3.0740(8) -0.0837(6) 0.027(8) Uiso 0.50 1 d PG B 2
C3SB C 0.5881(13) 3.0740(11) -0.0327(7) 0.088(9) Uiso 0.50 1 d PG B 2
H3SG H 0.5625 3.1142 -0.0154 0.106 Uiso 0.50 1 calc PR B 2
C3SC C 0.5941(15) 3.0153(14) -0.0070(7) 0.104(11) Uiso 0.50 1 d PG B 2
H3SH H 0.5726 3.0154 0.0279 0.125 Uiso 0.50 1 calc PR B 2
C3SD C 0.6316(15) 2.9566(13) -0.0323(9) 0.105(14) Uiso 0.50 1 d PG B 2
H3SI H 0.6357 2.9165 -0.0147 0.126 Uiso 0.50 1 calc PR B 2
C3SE C 0.6631(13) 2.9565(10) -0.0834(9) 0.083(8) Uiso 0.50 1 d PG B 2
H3SJ H 0.6888 2.9163 -0.1007 0.100 Uiso 0.50 1 calc PR B 2
C3SF C 0.6571(11) 3.0152(9) -0.1091(6) 0.054(5) Uiso 0.50 1 d PG B 2
H3SK H 0.6787 3.0151 -0.1440 0.065 Uiso 0.50 1 calc PR B 2
C4S1 C 0.4946(3) 3.3311(4) -0.2138(2) 0.035(2) Uani 1 1 d G . .
C4S2 C 0.4152(4) 3.2693(4) -0.2257(3) 0.052(3) Uani 1 1 d G . .
H4SA H 0.4040 3.2272 -0.2592 0.063 Uiso 1 1 calc R . .
C4S3 C 0.3523(3) 3.2692(4) -0.1887(3) 0.066(3) Uani 1 1 d G . .
H4SB H 0.2981 3.2270 -0.1969 0.080 Uiso 1 1 calc R . .
C4S4 C 0.3687(4) 3.3308(5) -0.1398(3) 0.072(4) Uani 1 1 d G . .
H4SC H 0.3257 3.3307 -0.1145 0.087 Uiso 1 1 calc R . .
C4S5 C 0.4480(5) 3.3926(5) -0.1279(2) 0.074(4) Uani 1 1 d G . .
H4SD H 0.4592 3.4347 -0.0945 0.089 Uiso 1 1 calc R . .
C4S6 C 0.5110(3) 3.3927(4) -0.1649(3) 0.050(3) Uani 1 1 d G . .
H4SE H 0.5652 3.4349 -0.1568 0.060 Uiso 1 1 calc R . .
C5S1 C 0.5356(4) 3.3813(3) -0.3098(3) 0.039(2) Uani 1 1 d G . .
C5S2 C 0.4621(4) 3.3358(3) -0.3462(3) 0.055(3) Uani 1 1 d G . .
H5SA H 0.4335 3.2808 -0.3466 0.066 Uiso 1 1 calc R . .
C5S3 C 0.4303(5) 3.3707(5) -0.3820(3) 0.069(4) Uani 1 1 d G . .
H5SB H 0.3800 3.3395 -0.4069 0.083 Uiso 1 1 calc R . .
C5S4 C 0.4720(6) 3.4510(5) -0.3815(3) 0.075(4) Uani 1 1 d G . .
H5SC H 0.4502 3.4749 -0.4060 0.090 Uiso 1 1 calc R . .
C5S5 C 0.5455(6) 3.4966(4) -0.3451(4) 0.082(5) Uani 1 1 d G . .
H5SD H 0.5740 3.5515 -0.3447 0.099 Uiso 1 1 calc R . .
C5S6 C 0.5773(4) 3.4617(3) -0.3092(3) 0.059(3) Uani 1 1 d G . .
H5SE H 0.6276 3.4928 -0.2843 0.071 Uiso 1 1 calc R . .
C1T C 0.5818(6) 3.1966(5) -0.4593(3) 0.0291(18) Uani 1 1 d . . .
C2T C 0.5903(5) 3.1564(5) -0.4202(3) 0.0276(17) Uani 1 1 d . B .
C3T C 0.6735(5) 3.1547(5) -0.4070(3) 0.0277(17) Uani 1 1 d . . .
H3TA H 0.6812 3.1282 -0.3799 0.033 Uiso 1 1 calc R B .
C4T C 0.7467(6) 3.1904(5) -0.4322(4) 0.0308(18) Uani 1 1 d . B .
C5T C 0.7330(6) 3.2276(5) -0.4719(3) 0.0292(18) Uani 1 1 d . B .
C6T C 0.6510(6) 3.2311(5) -0.4859(4) 0.036(2) Uani 1 1 d . B .
H6TA H 0.6428 3.2568 -0.5134 0.043 Uiso 1 1 calc R . .
C7T C 0.8374(6) 3.1916(5) -0.4149(4) 0.0316(19) Uani 1 1 d . . .
H7TA H 0.8780 3.2466 -0.4137 0.038 Uiso 1 1 calc R B .
C8T C 0.8654(7) 3.1289(6) -0.4593(4) 0.042(2) Uani 1 1 d . B .
H8TA H 0.8317 3.0736 -0.4575 0.050 Uiso 1 1 calc R . .
H8TB H 0.8498 3.1341 -0.4961 0.050 Uiso 1 1 calc R . .
C9T C 0.9625(7) 3.1376(7) -0.4540(5) 0.052(3) Uani 1 1 d . . .
H9TA H 0.9807 3.1429 -0.4151 0.063 Uiso 1 1 calc R B .
H9TB H 0.9712 3.0872 -0.4768 0.063 Uiso 1 1 calc R . .
C1T1 C 1.0209(5) 3.2091(5) -0.4710(3) 0.056(3) Uani 1 1 d G B .
C1T2 C 1.0628(6) 3.2817(6) -0.4316(4) 0.084(4) Uani 1 1 d G . .
H1TA H 1.0550 3.2864 -0.3937 0.101 Uiso 1 1 calc R B .
C1T3 C 1.1161(6) 3.3474(5) -0.4477(6) 0.119(8) Uani 1 1 d G B .
H1TB H 1.1447 3.3970 -0.4208 0.143 Uiso 1 1 calc R . .
C1T4 C 1.1275(6) 3.3405(7) -0.5031(7) 0.176(16) Uani 1 1 d G . .
H1TC H 1.1639 3.3854 -0.5141 0.211 Uiso 1 1 calc R B .
C1T5 C 1.0856(7) 3.2679(9) -0.5424(5) 0.107(7) Uani 1 1 d G B .
H1TD H 1.0934 3.2632 -0.5803 0.128 Uiso 1 1 calc R . .
C1T6 C 1.0323(6) 3.2022(6) -0.5264(3) 0.080(4) Uani 1 1 d G . .
H1TE H 1.0037 3.1526 -0.5533 0.096 Uiso 1 1 calc R B .
C10T C 0.4627(6) 3.1781(5) -0.5222(4) 0.035(2) Uani 1 1 d D . .
C11T C 0.3954(5) 3.2175(4) -0.5308(3) 0.0331(19) Uani 1 1 d D B .
H11C H 0.3615 3.2225 -0.4979 0.040 Uiso 1 1 calc R . .
C12T C 0.3331(6) 3.1672(5) -0.5821(4) 0.043(2) Uani 1 1 d D . .
H12E H 0.3667 3.1580 -0.6143 0.052 Uiso 1 1 calc R B .
H12F H 0.3004 3.1136 -0.5769 0.052 Uiso 1 1 calc R . .
C13T C 0.2695(6) 3.2106(6) -0.5932(5) 0.053(3) Uani 1 1 d D B .
H13E H 0.2316 3.1783 -0.6275 0.063 Uiso 1 1 calc R . .
H13F H 0.2321 3.2153 -0.5625 0.063 Uiso 1 1 calc R . .
C14T C 0.3177(7) 3.2944(6) -0.5986(5) 0.057(3) Uani 1 1 d D . .
H14D H 0.3506 3.2892 -0.6315 0.068 Uiso 1 1 calc R B .
H14E H 0.2751 3.3223 -0.6042 0.068 Uiso 1 1 calc R . .
C15T C 0.3797(7) 3.3453(6) -0.5486(5) 0.059(3) Uani 1 1 d D B .
H15E H 0.3465 3.3561 -0.5164 0.071 Uiso 1 1 calc R . .
H15F H 0.4127 3.3981 -0.5548 0.071 Uiso 1 1 calc R . .
C16T C 0.4424(6) 3.3022(5) -0.5366(5) 0.045(2) Uani 1 1 d D . .
H16E H 0.4797 3.3351 -0.5021 0.054 Uiso 1 1 calc R B .
H16F H 0.4806 3.2977 -0.5669 0.054 Uiso 1 1 calc R . .
C17T C 0.8071(9) 3.2600(9) -0.5470(7) 0.086(4) Uiso 0.50 1 d PD C -1
O4T O 0.7662(11) 3.1819(10) -0.5768(7) 0.063(4) Uiso 0.50 1 d P C -1
C18T C 0.8840(10) 3.3019(10) -0.5717(7) 0.037(4) Uiso 0.50 1 d PD C -1
H18B H 0.9360 3.3234 -0.5439 0.044 Uiso 0.50 1 calc PR C -1
C19T C 0.9069(17) 3.2569(14) -0.6255(9) 0.072(7) Uiso 0.50 1 d PD C -1
H19E H 0.9341 3.2166 -0.6192 0.086 Uiso 0.50 1 calc PR C -1
H19F H 0.8536 3.2273 -0.6511 0.086 Uiso 0.50 1 calc PR C -1
C20T C 0.9692(17) 3.3166(16) -0.6504(14) 0.086(9) Uiso 0.50 1 d PD C -1
H20E H 1.0238 3.3435 -0.6256 0.104 Uiso 0.50 1 calc PR C -1
H20F H 0.9835 3.2871 -0.6861 0.104 Uiso 0.50 1 calc PR C -1
C21T C 0.9310(19) 3.3798(15) -0.6592(10) 0.073(7) Uiso 0.50 1 d PD C -1
H21C H 0.8762 3.3533 -0.6838 0.088 Uiso 0.50 1 calc PR C -1
H21D H 0.9721 3.4170 -0.6770 0.088 Uiso 0.50 1 calc PR C -1
C22T C 0.9135(15) 3.4270(13) -0.6045(9) 0.061(6) Uiso 0.50 1 d PD C -1
H22C H 0.8884 3.4689 -0.6102 0.073 Uiso 0.50 1 calc PR C -1
H22D H 0.9689 3.4551 -0.5807 0.073 Uiso 0.50 1 calc PR C -1
C23T C 0.8510(13) 3.3712(12) -0.5762(10) 0.057(6) Uiso 0.50 1 d PD C -1
H23D H 0.8446 3.4027 -0.5389 0.068 Uiso 0.50 1 calc PR C -1
H23E H 0.7930 3.3489 -0.5976 0.068 Uiso 0.50 1 calc PR C -1
C17B C 0.8071(9) 3.2600(9) -0.5470(7) 0.086(4) Uiso 0.50 1 d P C -2
O4TB O 0.7360(14) 3.2391(13) -0.5788(9) 0.090(6) Uiso 0.50 1 d P C -2
C18B C 0.8798(11) 3.3313(9) -0.5560(7) 0.041(5) Uiso 0.50 1 d PD C -2
H18C H 0.9342 3.3211 -0.5450 0.049 Uiso 0.50 1 calc PR C -2
C19B C 0.8849(13) 3.3282(13) -0.6165(7) 0.057(6) Uiso 0.50 1 d PD C -2
H19G H 0.8837 3.2728 -0.6373 0.068 Uiso 0.50 1 calc PR C -2
H19H H 0.8331 3.3386 -0.6306 0.068 Uiso 0.50 1 calc PR C -2
C20B C 0.9657(14) 3.3891(11) -0.6270(11) 0.061(6) Uiso 0.50 1 d PD C -2
H20G H 1.0173 3.3748 -0.6170 0.073 Uiso 0.50 1 calc PR C -2
H20H H 0.9639 3.3859 -0.6668 0.073 Uiso 0.50 1 calc PR C -2
C21B C 0.9750(17) 3.4747(12) -0.5948(8) 0.063(6) Uiso 0.50 1 d PD C -2
H21E H 0.9266 3.4918 -0.6068 0.076 Uiso 0.50 1 calc PR C -2
H21F H 1.0306 3.5124 -0.6008 0.076 Uiso 0.50 1 calc PR C -2
C22B C 0.9731(13) 3.4757(13) -0.5347(8) 0.059(6) Uiso 0.50 1 d PD C -2
H22E H 1.0238 3.4615 -0.5230 0.070 Uiso 0.50 1 calc PR C -2
H22F H 0.9786 3.5315 -0.5124 0.070 Uiso 0.50 1 calc PR C -2
C23B C 0.8912(12) 3.4177(9) -0.5229(9) 0.048(5) Uiso 0.50 1 d PD C -2
H23F H 0.8404 3.4337 -0.5322 0.057 Uiso 0.50 1 calc PR C -2
H23G H 0.8939 3.4207 -0.4831 0.057 Uiso 0.50 1 calc PR C -2
C200 C 1.1835(12) 3.3391(14) -0.2479(8) 0.113(6) Uani 1 1 d . . .
H20I H 1.2111 3.3144 -0.2246 0.136 Uiso 1 1 calc R . .
H20J H 1.1728 3.3874 -0.2233 0.136 Uiso 1 1 calc R . .
Cl20 Cl 1.2560(3) 3.3713(3) -0.2931(3) 0.1203(17) Uani 1 1 d . . .
Cl21 Cl 1.0850(4) 3.2703(3) -0.2775(3) 0.1217(18) Uani 1 1 d . . .
C100 C 0.6333(10) 3.3863(11) -0.6202(7) 0.093(5) Uani 1 1 d . . .
H10A H 0.5727 3.3783 -0.6339 0.112 Uiso 1 1 calc R . .
H10B H 0.6404 3.3319 -0.6248 0.112 Uiso 1 1 calc R . .
Cl10 Cl 0.7056(3) 3.4392(3) -0.6595(2) 0.1141(16) Uani 1 1 d . . .
Cl11 Cl 0.6516(3) 3.4383(3) -0.55136(18) 0.0973(12) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
P4 Cu1 P2 120.40(10) . . ?
P4 Cu1 I2 111.96(7) . . ?
P2 Cu1 I2 115.71(8) . . ?
P4 Cu1 I1 106.94(7) . . ?
P2 Cu1 I1 101.47(7) . . ?
I2 Cu1 I1 96.09(5) . . ?
P1 Cu2 P3 122.33(11) . . ?
P1 Cu2 I2 120.87(8) . . ?
P3 Cu2 I2 115.57(8) . . ?
I7 Hg1 I3 16.21(14) . . ?
I7 Hg1 I1 118.84(12) . . ?
I3 Hg1 I1 133.79(11) . . ?
I7 Hg1 I6 115.45(12) . . ?
I3 Hg1 I6 109.37(13) . . ?
I1 Hg1 I6 107.10(3) . . ?
I7 Hg1 I5 115.74(12) . . ?
I3 Hg1 I5 102.37(11) . . ?
I1 Hg1 I5 102.81(3) . . ?
I6 Hg1 I5 93.36(3) . . ?
I4 Hg2 I5 130.76(7) . . ?
I4 Hg2 I8 20.60(6) . . ?
I5 Hg2 I8 136.79(6) . . ?
I4 Hg2 I6 126.27(7) . . ?
I5 Hg2 I6 102.28(3) . . ?
I8 Hg2 I6 112.44(7) . . ?
I4 Hg2 I2 85.75(6) . . ?
I5 Hg2 I2 100.37(4) . . ?
I8 Hg2 I2 102.33(6) . . ?
I6 Hg2 I2 93.42(4) . . ?
Hg1 I1 Cu1 122.40(4) . . ?
Cu2 I2 Cu1 121.77(6) . . ?
Cu2 I2 Hg2 101.86(5) . . ?
Cu1 I2 Hg2 134.90(4) . . ?
Hg2 I5 Hg1 79.79(3) . . ?
Hg2 I6 Hg1 79.01(3) . . ?
O1Q P1 C3QA 100.8(7) . . ?
O1Q P1 C2Q1 103.5(4) . . ?
C3QA P1 C2Q1 102.7(6) . . ?
O1Q P1 C3Q1 95.5(6) . . ?
C3QA P1 C3Q1 5.5(9) . . ?
C2Q1 P1 C3Q1 103.1(5) . . ?
O1Q P1 Cu2 114.3(3) . . ?
C3QA P1 Cu2 108.8(6) . . ?
C2Q1 P1 Cu2 123.8(2) . . ?
C3Q1 P1 Cu2 112.4(6) . . ?
O2Q P2 C5Q1 97.8(3) . . ?
O2Q P2 C4Q1 102.5(3) . . ?
C5Q1 P2 C4Q1 104.2(3) . . ?
O2Q P2 Cu1 121.3(2) . . ?
C5Q1 P2 Cu1 102.8(2) . . ?
C4Q1 P2 Cu1 123.8(2) . . ?
O1S P3 C2S1 104.8(3) . . ?
O1S P3 C3SA 96.0(5) . . ?
C2S1 P3 C3SA 101.4(6) . . ?
O1S P3 C3S1 96.6(6) . . ?
C2S1 P3 C3S1 106.9(7) . . ?
C3SA P3 C3S1 6.0(10) . . ?
O1S P3 Cu2 115.8(3) . . ?
C2S1 P3 Cu2 118.1(2) . . ?
C3SA P3 Cu2 117.5(6) . . ?
C3S1 P3 Cu2 112.2(7) . . ?
O2S P4 C4S1 103.7(3) . . ?
O2S P4 C5S1 96.2(3) . . ?
C4S1 P4 C5S1 101.5(3) . . ?
O2S P4 Cu1 116.0(2) . . ?
C4S1 P4 Cu1 117.2(2) . . ?
C5S1 P4 Cu1 119.0(2) . . ?
C1Q O1Q P1 128.6(5) . . ?
C5Q O2Q P2 128.5(5) . . ?
C10R O1R C1R 118.0(7) . . ?
C17R O3R C5R 118.6(7) . . ?
C1S O1S P3 127.5(5) . . ?
C5S O2S P4 130.2(5) . . ?
C10T O1T C1T 117.3(7) . . ?
C17T O3T C5T 121.3(8) . . ?
C2Q C1Q C6Q 122.2(8) . . ?
C2Q C1Q O1Q 114.2(7) . . ?
C6Q C1Q O1Q 123.6(8) . . ?
C1Q C2Q C3Q 116.6(7) . . ?
C1Q C2Q C7Q 120.6(8) . . ?
C3Q C2Q C7Q 122.8(8) . . ?
C4Q C3Q C2Q 124.1(8) . . ?
C3Q C4Q C5Q 116.7(8) . . ?
C3Q C4Q C7T 122.9(8) . . ?
C5Q C4Q C7T 120.4(7) . . ?
C6Q C5Q O2Q 123.9(7) . . ?
C6Q C5Q C4Q 121.9(7) . . ?
O2Q C5Q C4Q 114.2(7) . . ?
C5Q C6Q C1Q 118.4(8) . . ?
C2Q C7Q C2R 111.5(6) . . ?
C2Q C7Q C8Q 113.5(7) . . ?
C2R C7Q C8Q 111.8(7) . . ?
C7Q C8Q C9Q 112.0(8) . . ?
C1Q1 C9Q C8Q 113.9(8) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q 121.7(7) . . ?
C1Q6 C1Q1 C9Q 118.3(7) . . ?
C1Q1 C1Q2 C1Q3 120.0 . . ?
C1Q4 C1Q3 C1Q2 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P1 119.8(4) . . ?
C2Q6 C2Q1 P1 120.2(4) . . ?
C2Q3 C2Q2 C2Q1 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q4 C2Q5 C2Q6 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P1 121.1(8) . . ?
C3Q6 C3Q1 P1 118.9(8) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q2 C3Q3 C3Q4 120.0 . . ?
C3Q3 C3Q4 C3Q5 120.0 . . ?
C3Q6 C3Q5 C3Q4 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C3QB C3QA C3QF 120.0 . . ?
C3QB C3QA P1 124.0(11) . . ?
C3QF C3QA P1 116.0(11) . . ?
C3QA C3QB C3QC 120.0 . . ?
C3QB C3QC C3QD 120.0 . . ?
C3QE C3QD C3QC 120.0 . . ?
C3QF C3QE C3QD 120.0 . . ?
C3QE C3QF C3QA 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P2 120.5(4) . . ?
C4Q6 C4Q1 P2 119.5(4) . . ?
C4Q3 C4Q2 C4Q1 120.0 . . ?
C4Q2 C4Q3 C4Q4 120.0 . . ?
C4Q5 C4Q4 C4Q3 120.0 . . ?
C4Q6 C4Q5 C4Q4 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P2 120.7(3) . . ?
C5Q6 C5Q1 P2 118.9(3) . . ?
C5Q1 C5Q2 C5Q3 120.0 . . ?
C5Q4 C5Q3 C5Q2 120.0 . . ?
C5Q3 C5Q4 C5Q5 120.0 . . ?
C5Q6 C5Q5 C5Q4 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
C6R C1R O1R 118.3(7) . . ?
C6R C1R C2R 122.1(7) . . ?
O1R C1R C2R 118.9(7) . . ?
C3R C2R C1R 116.2(7) . . ?
C3R C2R C7Q 124.4(7) . . ?
C1R C2R C7Q 119.4(7) . . ?
C4R C3R C2R 123.7(7) . . ?
C5R C4R C3R 116.3(7) . . ?
C5R C4R C7R 119.5(7) . . ?
C3R C4R C7R 124.2(7) . . ?
C6R C5R C4R 122.6(8) . . ?
C6R C5R O3R 117.3(7) . . ?
C4R C5R O3R 119.5(7) . . ?
C1R C6R C5R 119.0(7) . . ?
C4R C7R C2S 112.5(6) . . ?
C4R C7R C8R 112.7(7) . . ?
C2S C7R C8R 111.8(7) . . ?
C9R C8R C7R 113.5(7) . . ?
C1R1 C9R C8R 113.0(8) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 120.8(6) . . ?
C1R6 C1R1 C9R 119.2(6) . . ?
C1R3 C1R2 C1R1 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R5 C1R4 C1R3 120.0 . . ?
C1R4 C1R5 C1R6 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O1R 123.1(8) . . ?
O2R C10R C11R 126.4(9) . . ?
O1R C10R C11R 110.4(8) . . ?
C10R C11R C12R 119.9(10) . . ?
C10R C11R C16R 107.1(10) . . ?
C12R C11R C16R 107.1(13) . . ?
C13R C12R C11R 115.3(17) . . ?
C12R C13R C14R 112(2) . . ?
C15R C14R C13R 115(2) . . ?
C14R C15R C16R 113(2) . . ?
C15R C16R C11R 116.2(17) . . ?
C14A C13A C12A 109(3) . . ?
C13A C14A C15A 120(3) . . ?
C16A C15A C14A 110(2) . . ?
O4R C17R O3R 122.4(8) . . ?
O4R C17R C18A 125.8(12) . . ?
O3R C17R C18A 111.0(11) . . ?
O4R C17R C18R 128.3(11) . . ?
O3R C17R C18R 108.7(10) . . ?
C18A C17R C18R 17.3(13) . . ?
C19R C18R C23R 94.6(18) . . ?
C19R C18R C17R 111.8(14) . . ?
C23R C18R C17R 111.4(15) . . ?
C18R C19R C20R 115(2) . . ?
C21R C20R C19R 105(3) . . ?
C20R C21R C22R 111(3) . . ?
C21R C22R C23R 113(3) . . ?
C22R C23R C18R 113(2) . . ?
C23A C18A C17R 120.2(18) . . ?
C23A C18A C19A 118(2) . . ?
C17R C18A C19A 115.7(17) . . ?
C18A C19A C20A 109(2) . . ?
C21A C20A C19A 113(3) . . ?
C22A C21A C20A 99(3) . . ?
C21A C22A C23A 113(3) . . ?
C18A C23A C22A 118(3) . . ?
O1S C1S C2S 115.4(7) . . ?
O1S C1S C6S 122.2(8) . . ?
C2S C1S C6S 122.2(8) . . ?
C3S C2S C1S 117.2(7) . . ?
C3S C2S C7R 123.1(7) . . ?
C1S C2S C7R 119.6(7) . . ?
C2S C3S C4S 123.4(8) . . ?
C5S C4S C3S 116.6(7) . . ?
C5S C4S C7S 120.0(7) . . ?
C3S C4S C7S 123.4(7) . . ?
C4S C5S O2S 114.2(7) . . ?
C4S C5S C6S 122.9(7) . . ?
O2S C5S C6S 122.9(7) . . ?
C5S C6S C1S 117.6(8) . . ?
C2T C7S C4S 112.9(6) . . ?
C2T C7S C8S 109.0(7) . . ?
C4S C7S C8S 114.1(7) . . ?
C9S C8S C7S 114.3(7) . . ?
C8S C9S C1S1 114.0(7) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S 119.7(6) . . ?
C1S6 C1S1 C9S 120.3(6) . . ?
C1S1 C1S2 C1S3 120.0 . . ?
C1S4 C1S3 C1S2 120.0 . . ?
C1S5 C1S4 C1S3 120.0 . . ?
C1S4 C1S5 C1S6 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 118.2(4) . . ?
C2S6 C2S1 P3 121.6(4) . . ?
C2S3 C2S2 C2S1 120.0 . . ?
C2S2 C2S3 C2S4 120.0 . . ?
C2S3 C2S4 C2S5 120.0 . . ?
C2S6 C2S5 C2S4 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 122.4(11) . . ?
C3S6 C3S1 P3 117.2(11) . . ?
C3S1 C3S2 C3S3 120.0 . . ?
C3S2 C3S3 C3S4 120.0 . . ?
C3S3 C3S4 C3S5 120.0 . . ?
C3S6 C3S5 C3S4 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C3SB C3SA C3SF 120.0 . . ?
C3SB C3SA P3 126.4(10) . . ?
C3SF C3SA P3 113.5(10) . . ?
C3SA C3SB C3SC 120.0 . . ?
C3SD C3SC C3SB 120.0 . . ?
C3SC C3SD C3SE 120.0 . . ?
C3SD C3SE C3SF 120.0 . . ?
C3SE C3SF C3SA 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 122.4(3) . . ?
C4S6 C4S1 P4 117.5(3) . . ?
C4S1 C4S2 C4S3 120.0 . . ?
C4S2 C4S3 C4S4 120.0 . . ?
C4S5 C4S4 C4S3 120.0 . . ?
C4S4 C4S5 C4S6 120.0 . . ?
C4S5 C4S6 C4S1 120.0 . . ?
C5S2 C5S1 C5S6 120.0 . . ?
C5S2 C5S1 P4 120.9(4) . . ?
C5S6 C5S1 P4 119.1(4) . . ?
C5S1 C5S2 C5S3 120.0 . . ?
C5S4 C5S3 C5S2 120.0 . . ?
C5S3 C5S4 C5S5 120.0 . . ?
C5S6 C5S5 C5S4 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C6T C1T C2T 122.5(8) . . ?
C6T C1T O1T 117.5(7) . . ?
C2T C1T O1T 119.8(7) . . ?
C1T C2T C3T 116.8(8) . . ?
C1T C2T C7S 120.4(7) . . ?
C3T C2T C7S 122.8(7) . . ?
C2T C3T C4T 123.0(7) . . ?
C5T C4T C3T 117.0(8) . . ?
C5T C4T C7T 121.0(8) . . ?
C3T C4T C7T 121.9(7) . . ?
C4T C5T C6T 121.8(8) . . ?
C4T C5T O3T 117.6(8) . . ?
C6T C5T O3T 120.3(7) . . ?
C1T C6T C5T 118.9(8) . . ?
C4T C7T C4Q 112.2(7) . . ?
C4T C7T C8T 109.7(7) . . ?
C4Q C7T C8T 113.0(7) . . ?
C9T C8T C7T 114.9(8) . . ?
C1T1 C9T C8T 114.6(8) . . ?
C1T2 C1T1 C1T6 120.0 . . ?
C1T2 C1T1 C9T 120.4(8) . . ?
C1T6 C1T1 C9T 119.6(8) . . ?
C1T1 C1T2 C1T3 120.0 . . ?
C1T2 C1T3 C1T4 120.0 . . ?
C1T5 C1T4 C1T3 120.0 . . ?
C1T4 C1T5 C1T6 120.0 . . ?
C1T5 C1T6 C1T1 120.0 . . ?
O2T C10T O1T 123.1(7) . . ?
O2T C10T C11T 126.1(8) . . ?
O1T C10T C11T 110.8(7) . . ?
C10T C11T C16T 108.1(7) . . ?
C10T C11T C12T 111.1(7) . . ?
C16T C11T C12T 110.3(7) . . ?
C13T C12T C11T 110.8(7) . . ?
C14T C13T C12T 110.7(8) . . ?
C15T C14T C13T 112.1(8) . . ?
C14T C15T C16T 110.7(9) . . ?
C15T C16T C11T 112.1(8) . . ?
O3T C17T O4T 112.3(12) . . ?
O3T C17T C18T 122.7(14) . . ?
O4T C17T C18T 113.6(15) . . ?
C17T C18T C19T 118.8(16) . . ?
C17T C18T C23T 95.3(12) . . ?
C19T C18T C23T 113.6(17) . . ?
C20T C19T C18T 109(2) . . ?
C21T C20T C19T 111(2) . . ?
C20T C21T C22T 109(2) . . ?
C21T C22T C23T 111(2) . . ?
C18T C23T C22T 110.6(16) . . ?
C23B C18B C19B 109.6(15) . . ?
C20B C19B C18B 112.9(17) . . ?
C21B C20B C19B 112.6(19) . . ?
C20B C21B C22B 107.2(19) . . ?
C23B C22B C21B 113.1(18) . . ?
C22B C23B C18B 111.0(15) . . ?
Cl21 C200 Cl20 115.6(12) . . ?
Cl11 C100 Cl10 111.5(9) . . ?
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
Cu1 P4 2.254(3) . ?
Cu1 P2 2.255(2) . ?
Cu1 I2 2.5242(15) . ?
Cu1 I1 2.8301(13) . ?
Cu2 P1 2.223(3) . ?
Cu2 P3 2.238(3) . ?
Cu2 I2 2.4223(15) . ?
Hg1 I7 2.635(5) . ?
Hg1 I3 2.659(6) . ?
Hg1 I1 2.7135(10) . ?
Hg1 I6 2.9574(10) . ?
Hg1 I5 3.0427(12) . ?
Hg2 I4 2.559(2) . ?
Hg2 I5 2.7307(12) . ?
Hg2 I8 2.757(2) . ?
Hg2 I6 2.8743(11) . ?
Hg2 I2 2.9005(12) . ?
P1 O1Q 1.628(7) . ?
P1 C3QA 1.790(13) . ?
P1 C2Q1 1.799(5) . ?
P1 C3Q1 1.815(10) . ?
P2 O2Q 1.637(6) . ?
P2 C5Q1 1.805(5) . ?
P2 C4Q1 1.806(5) . ?
P3 O1S 1.631(7) . ?
P3 C2S1 1.811(5) . ?
P3 C3SA 1.813(12) . ?
P3 C3S1 1.826(14) . ?
P4 O2S 1.637(6) . ?
P4 C4S1 1.807(5) . ?
P4 C5S1 1.816(5) . ?
O1Q C1Q 1.390(10) . ?
O2Q C5Q 1.388(9) . ?
O1R C10R 1.372(12) . ?
O1R C1R 1.400(10) . ?
O2R C10R 1.168(12) . ?
O3R C17R 1.376(12) . ?
O3R C5R 1.411(10) . ?
O4R C17R 1.170(13) . ?
O1S C1S 1.387(10) . ?
O2S C5S 1.387(9) . ?
O1T C10T 1.364(11) . ?
O1T C1T 1.405(10) . ?
O2T C10T 1.181(11) . ?
O3T C17T 1.312(17) . ?
O3T C5T 1.393(10) . ?
C1Q C2Q 1.383(12) . ?
C1Q C6Q 1.389(11) . ?
C2Q C3Q 1.392(12) . ?
C2Q C7Q 1.522(11) . ?
C3Q C4Q 1.372(11) . ?
C4Q C5Q 1.399(11) . ?
C4Q C7T 1.531(12) . ?
C5Q C6Q 1.384(12) . ?
C7Q C2R 1.536(11) . ?
C7Q C8Q 1.538(13) . ?
C8Q C9Q 1.546(13) . ?
C9Q C1Q1 1.521(14) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C2Q1 C2Q2 1.3900 . ?
C2Q1 C2Q6 1.3900 . ?
C2Q2 C2Q3 1.3900 . ?
C2Q3 C2Q4 1.3900 . ?
C2Q4 C2Q5 1.3900 . ?
C2Q5 C2Q6 1.3900 . ?
C3Q1 C3Q2 1.3900 . ?
C3Q1 C3Q6 1.3900 . ?
C3Q2 C3Q3 1.3900 . ?
C3Q3 C3Q4 1.3900 . ?
C3Q4 C3Q5 1.3900 . ?
C3Q5 C3Q6 1.3900 . ?
C3QA C3QB 1.3900 . ?
C3QA C3QF 1.3900 . ?
C3QB C3QC 1.3900 . ?
C3QC C3QD 1.3900 . ?
C3QD C3QE 1.3900 . ?
C3QE C3QF 1.3900 . ?
C4Q1 C4Q2 1.3900 . ?
C4Q1 C4Q6 1.3900 . ?
C4Q2 C4Q3 1.3900 . ?
C4Q3 C4Q4 1.3900 . ?
C4Q4 C4Q5 1.3900 . ?
C4Q5 C4Q6 1.3900 . ?
C5Q1 C5Q2 1.3900 . ?
C5Q1 C5Q6 1.3900 . ?
C5Q2 C5Q3 1.3900 . ?
C5Q3 C5Q4 1.3900 . ?
C5Q4 C5Q5 1.3900 . ?
C5Q5 C5Q6 1.3900 . ?
C1R C6R 1.365(12) . ?
C1R C2R 1.401(11) . ?
C2R C3R 1.395(11) . ?
C3R C4R 1.390(11) . ?
C4R C5R 1.383(11) . ?
C4R C7R 1.526(11) . ?
C5R C6R 1.381(12) . ?
C7R C2S 1.539(11) . ?
C7R C8R 1.546(12) . ?
C8R C9R 1.538(13) . ?
C9R C1R1 1.532(12) . ?
C1R1 C1R2 1.3900 . ?
C1R1 C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C10R C11R 1.501(9) . ?
C11R C12R 1.516(13) . ?
C11R C16R 1.523(13) . ?
C12R C13R 1.504(14) . ?
C13R C14R 1.511(14) . ?
C14R C15R 1.495(14) . ?
C15R C16R 1.501(14) . ?
C12A C13A 1.503(14) . ?
C13A C14A 1.501(14) . ?
C14A C15A 1.508(14) . ?
C15A C16A 1.508(14) . ?
C17R C18A 1.490(13) . ?
C17R C18R 1.512(13) . ?
C18R C19R 1.504(13) . ?
C18R C23R 1.511(14) . ?
C19R C20R 1.506(14) . ?
C20R C21R 1.496(14) . ?
C21R C22R 1.498(14) . ?
C22R C23R 1.504(14) . ?
C18A C23A 1.480(14) . ?
C18A C19A 1.505(14) . ?
C19A C20A 1.514(14) . ?
C20A C21A 1.503(14) . ?
C21A C22A 1.496(14) . ?
C22A C23A 1.499(14) . ?
C1S C2S 1.389(12) . ?
C1S C6S 1.393(12) . ?
C2S C3S 1.384(11) . ?
C3S C4S 1.394(11) . ?
C4S C5S 1.385(12) . ?
C4S C7S 1.521(11) . ?
C5S C6S 1.391(12) . ?
C7S C2T 1.520(11) . ?
C7S C8S 1.554(12) . ?
C8S C9S 1.509(13) . ?
C9S C1S1 1.521(11) . ?
C1S1 C1S2 1.3900 . ?
C1S1 C1S6 1.3900 . ?
C1S2 C1S3 1.3900 . ?
C1S3 C1S4 1.3900 . ?
C1S4 C1S5 1.3900 . ?
C1S5 C1S6 1.3900 . ?
C2S1 C2S2 1.3900 . ?
C2S1 C2S6 1.3900 . ?
C2S2 C2S3 1.3900 . ?
C2S3 C2S4 1.3900 . ?
C2S4 C2S5 1.3900 . ?
C2S5 C2S6 1.3900 . ?
C3S1 C3S2 1.3900 . ?
C3S1 C3S6 1.3900 . ?
C3S2 C3S3 1.3900 . ?
C3S3 C3S4 1.3900 . ?
C3S4 C3S5 1.3900 . ?
C3S5 C3S6 1.3900 . ?
C3SA C3SB 1.3900 . ?
C3SA C3SF 1.3900 . ?
C3SB C3SC 1.3900 . ?
C3SC C3SD 1.3900 . ?
C3SD C3SE 1.3900 . ?
C3SE C3SF 1.3900 . ?
C4S1 C4S2 1.3900 . ?
C4S1 C4S6 1.3900 . ?
C4S2 C4S3 1.3900 . ?
C4S3 C4S4 1.3900 . ?
C4S4 C4S5 1.3900 . ?
C4S5 C4S6 1.3900 . ?
C5S1 C5S2 1.3900 . ?
C5S1 C5S6 1.3900 . ?
C5S2 C5S3 1.3900 . ?
C5S3 C5S4 1.3900 . ?
C5S4 C5S5 1.3900 . ?
C5S5 C5S6 1.3900 . ?
C1T C6T 1.378(13) . ?
C1T C2T 1.387(11) . ?
C2T C3T 1.392(12) . ?
C3T C4T 1.409(12) . ?
C4T C5T 1.383(12) . ?
C4T C7T 1.516(12) . ?
C5T C6T 1.392(13) . ?
C7T C8T 1.546(12) . ?
C8T C9T 1.533(15) . ?
C9T C1T1 1.508(13) . ?
C1T1 C1T2 1.3900 . ?
C1T1 C1T6 1.3900 . ?
C1T2 C1T3 1.3900 . ?
C1T3 C1T4 1.3900 . ?
C1T4 C1T5 1.3900 . ?
C1T5 C1T6 1.3900 . ?
C10T C11T 1.503(9) . ?
C11T C16T 1.524(9) . ?
C11T C12T 1.526(10) . ?
C12T C13T 1.520(10) . ?
C13T C14T 1.511(11) . ?
C14T C15T 1.503(11) . ?
C15T C16T 1.511(10) . ?
C17T O4T 1.36(2) . ?
C17T C18T 1.482(13) . ?
C18T C19T 1.504(14) . ?
C18T C23T 1.517(13) . ?
C19T C20T 1.503(14) . ?
C20T C21T 1.499(14) . ?
C21T C22T 1.502(14) . ?
C22T C23T 1.518(14) . ?
C18B C23B 1.512(13) . ?
C18B C19B 1.517(13) . ?
C19B C20B 1.506(13) . ?
C20B C21B 1.501(14) . ?
C21B C22B 1.512(14) . ?
C22B C23B 1.505(13) . ?
C200 Cl21 1.71(2) . ?
C200 Cl20 1.724(19) . ?
C100 Cl11 1.723(18) . ?
C100 Cl10 1.757(16) . ?
