#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216417.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_7216417
loop_
_publ_author_name
'Bajpai, Alankriti'
'Venugopalan, Paloth'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Self-assembly of sterically-rigidified 3-connecting benzenetribenzoic
 acid into (6,3) and (3,3) nets and stabilization of water channel in the
 crystal lattice
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4853
_journal_paper_doi               10.1039/c3ce42515k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C73 H80 K1.5 O20'
_chemical_formula_weight         1336.52
_chemical_name_common
;
1,3,5-Tris(2,6-dimethyl-4-carboxyphenyl)benzene + 2*dibenzocrown + 1.5K+
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6821(8)
_cell_length_b                   29.796(3)
_cell_length_c                   12.8045(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3291.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER AXS KAPPA APEX-II'
_diffrn_measurement_method       'phi and omega 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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17091
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorss
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                6817
_reflns_number_total             10384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42515k2.cif
_cod_data_source_block           MeBTB-DBC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7216417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
K1 K 0.33297(15) 0.61791(4) 0.79750(10) 0.0403(3) Uani 1 1 d .
K2 K -0.3675(4) 0.62706(15) 0.7736(3) 0.0950(13) Uani 0.50 1 d P
O1 O 0.7485(5) 0.58379(13) 1.2264(3) 0.0498(11) Uani 1 1 d .
O2 O 0.9921(5) 0.56379(13) 1.2142(3) 0.0505(11) Uani 1 1 d .
O3 O 1.6933(5) 0.92189(14) 1.7911(3) 0.0488(11) Uani 1 1 d .
O4 O 1.4956(5) 0.91996(13) 1.8877(3) 0.0457(10) Uani 1 1 d .
O5 O 0.8477(5) 0.98549(13) 0.8852(3) 0.0444(10) Uani 1 1 d .
O6 O 1.0994(5) 0.99547(13) 0.8841(3) 0.0492(11) Uani 1 1 d .
O7 O 0.2269(5) 0.57212(16) 0.6205(4) 0.0623(14) Uani 1 1 d .
O8 O 0.1593(4) 0.66602(14) 0.6350(3) 0.0440(10) Uani 1 1 d .
O9 O 0.2827(4) 0.70895(12) 0.8241(3) 0.0375(10) Uani 1 1 d .
O10 O 0.4248(5) 0.66386(12) 0.9790(3) 0.0444(11) Uani 1 1 d .
O11 O 0.4821(5) 0.57085(14) 0.9599(4) 0.0586(13) Uani 1 1 d .
O12 O 0.3852(6) 0.52687(15) 0.7719(5) 0.0695(15) Uani 1 1 d .
O13 O -0.3024(6) 0.58038(15) 0.5689(3) 0.0586(12) Uani 1 1 d .
O14 O -0.3685(4) 0.67630(14) 0.5529(3) 0.0460(11) Uani 1 1 d .
O15 O -0.2799(5) 0.72502(13) 0.7461(3) 0.0468(11) Uani 1 1 d .
O16 O -0.1224(7) 0.68530(15) 0.9025(3) 0.0742(15) Uani 1 1 d DU
O17 O 0.0425(5) 0.60211(14) 0.8816(3) 0.0500(11) Uani 1 1 d U
O18 O -0.1644(8) 0.54833(16) 0.7356(4) 0.098(2) Uani 1 1 d DU
O19 O 0.5984(7) 0.5041(2) 1.2233(5) 0.105(2) Uani 1 1 d .
O20 O 1.3278(8) 0.5544(2) 1.2586(6) 0.120(2) Uani 1 1 d .
C1 C 1.0911(6) 0.77421(17) 1.3285(4) 0.0293(12) Uani 1 1 d .
C2 C 1.0593(6) 0.80535(17) 1.2472(4) 0.0302(12) Uani 1 1 d .
H2A H 1.0031 0.7960 1.1830 0.036 Uiso 1 1 calc R
C3 C 1.1079(6) 0.84940(17) 1.2585(4) 0.0298(13) Uani 1 1 d .
C4 C 1.1857(6) 0.86235(18) 1.3546(4) 0.0314(13) Uani 1 1 d .
H4A H 1.2194 0.8926 1.3638 0.038 Uiso 1 1 calc R
C5 C 1.2159(6) 0.83235(18) 1.4379(4) 0.0323(13) Uani 1 1 d .
C6 C 1.1675(6) 0.78810(18) 1.4228(4) 0.0339(13) Uani 1 1 d .
H6A H 1.1876 0.7671 1.4785 0.041 Uiso 1 1 calc R
C7 C 1.0394(6) 0.72621(17) 1.3096(4) 0.0274(12) Uani 1 1 d .
C8 C 1.1473(6) 0.69432(18) 1.2849(4) 0.0338(13) Uani 1 1 d .
C9 C 1.1000(6) 0.65000(17) 1.2637(4) 0.0308(13) Uani 1 1 d .
H9A H 1.1734 0.6279 1.2488 0.037 Uiso 1 1 calc R
C10 C 0.9456(6) 0.63853(17) 1.2644(4) 0.0290(12) Uani 1 1 d .
C11 C 0.8402(6) 0.67069(17) 1.2905(4) 0.0327(13) Uani 1 1 d .
H11A H 0.7346 0.6626 1.2916 0.039 Uiso 1 1 calc R
C12 C 0.8860(6) 0.71420(17) 1.3146(4) 0.0303(13) Uani 1 1 d .
C13 C 0.8860(8) 0.59129(18) 1.2331(4) 0.0382(14) Uani 1 1 d .
C14 C 1.3156(6) 0.7076(2) 1.2759(5) 0.0470(16) Uani 1 1 d .
H14A H 1.3776 0.6805 1.2688 0.071 Uiso 1 1 calc R
H14B H 1.3571 0.7241 1.3390 0.071 Uiso 1 1 calc R
H14C H 1.3197 0.7267 1.2139 0.071 Uiso 1 1 calc R
C15 C 0.7684(6) 0.74776(19) 1.3458(5) 0.0409(15) Uani 1 1 d .
H15A H 0.7439 0.7694 1.2887 0.061 Uiso 1 1 calc R
H15B H 0.8114 0.7637 1.4095 0.061 Uiso 1 1 calc R
H15C H 0.6737 0.7319 1.3595 0.061 Uiso 1 1 calc R
C16 C 1.3028(6) 0.84858(16) 1.5387(4) 0.0303(13) Uani 1 1 d .
C17 C 1.4648(6) 0.85262(17) 1.5457(4) 0.0331(13) Uani 1 1 d .
C18 C 1.5434(6) 0.87190(16) 1.6343(4) 0.0323(13) Uani 1 1 d .
H18A H 1.6526 0.8756 1.6384 0.039 Uiso 1 1 calc R
C19 C 1.4657(6) 0.88581(17) 1.7169(4) 0.0307(13) Uani 1 1 d .
C20 C 1.3077(7) 0.88047(17) 1.7121(4) 0.0356(14) Uani 1 1 d .
H20A H 1.2549 0.8891 1.7700 0.043 Uiso 1 1 calc R
C21 C 1.2255(6) 0.86242(18) 1.6228(4) 0.0367(14) Uani 1 1 d .
C22 C 1.5507(7) 0.91035(19) 1.8080(5) 0.0360(14) Uani 1 1 d .
C23 C 1.5513(6) 0.8380(2) 1.4541(5) 0.0429(15) Uani 1 1 d .
H23A H 1.5340 0.8600 1.3972 0.064 Uiso 1 1 calc R
H23B H 1.5131 0.8086 1.4287 0.064 Uiso 1 1 calc R
H23C H 1.6624 0.8360 1.4777 0.064 Uiso 1 1 calc R
C24 C 1.0479(7) 0.8578(2) 1.6159(5) 0.0483(16) Uani 1 1 d .
H24A H 1.0017 0.8666 1.5456 0.072 Uiso 1 1 calc R
H24B H 1.0083 0.8773 1.6685 0.072 Uiso 1 1 calc R
H24C H 1.0208 0.8266 1.6292 0.072 Uiso 1 1 calc R
C25 C 1.0758(6) 0.88189(17) 1.1698(4) 0.0275(12) Uani 1 1 d .
C26 C 0.9274(6) 0.89855(17) 1.1432(4) 0.0307(13) Uani 1 1 d .
C27 C 0.8984(6) 0.92769(17) 1.0592(4) 0.0318(13) Uani 1 1 d .
H27A H 0.7960 0.9385 1.0408 0.038 Uiso 1 1 calc R
C28 C 1.0169(6) 0.94151(17) 1.0008(4) 0.0312(13) Uani 1 1 d .
C29 C 1.1662(7) 0.92449(17) 1.0291(4) 0.0341(13) Uani 1 1 d .
H29A H 1.2480 0.9338 0.9906 0.041 Uiso 1 1 calc R
C30 C 1.1984(6) 0.89446(17) 1.1114(4) 0.0296(12) Uani 1 1 d .
C31 C 0.9849(7) 0.97581(18) 0.9167(4) 0.0337(13) Uani 1 1 d .
C32 C 0.7943(6) 0.88609(19) 1.2073(5) 0.0408(15) Uani 1 1 d .
H32A H 0.7031 0.9044 1.1841 0.061 Uiso 1 1 calc R
H32B H 0.8262 0.8917 1.2821 0.061 Uiso 1 1 calc R
H32C H 0.7686 0.8543 1.1968 0.061 Uiso 1 1 calc R
C33 C 1.3576(6) 0.87595(19) 1.1373(4) 0.0385(14) Uani 1 1 d .
H33A H 1.4232 0.8855 1.0839 0.058 Uiso 1 1 calc R
H33B H 1.3529 0.8431 1.1387 0.058 Uiso 1 1 calc R
H33C H 1.4016 0.8871 1.2063 0.058 Uiso 1 1 calc R
C34 C 0.3958(10) 0.5123(3) 0.6750(9) 0.078(3) Uani 1 1 d .
C35 C 0.4901(11) 0.4758(2) 0.6499(9) 0.095(3) Uani 1 1 d .
H35A H 0.5497 0.4605 0.7057 0.114 Uiso 1 1 calc R
C36 C 0.4987(15) 0.4618(3) 0.5513(11) 0.114(4) Uani 1 1 d .
H36A H 0.5648 0.4376 0.5378 0.137 Uiso 1 1 calc R
C37 C 0.4116(11) 0.4828(3) 0.4707(8) 0.079(3) Uani 1 1 d .
H37A H 0.4119 0.4719 0.4010 0.095 Uiso 1 1 calc R
C38 C 0.3194(10) 0.5213(3) 0.4901(8) 0.087(3) Uani 1 1 d .
H38A H 0.2629 0.5370 0.4337 0.105 Uiso 1 1 calc R
C39 C 0.3151(9) 0.5346(3) 0.5917(7) 0.067(2) Uani 1 1 d .
C40 C 0.1382(8) 0.5966(3) 0.5383(6) 0.069(2) Uani 1 1 d .
H40A H 0.0647 0.5762 0.4970 0.083 Uiso 1 1 calc R
H40B H 0.2080 0.6098 0.4904 0.083 Uiso 1 1 calc R
C41 C 0.0515(7) 0.6330(2) 0.5859(5) 0.062(2) Uani 1 1 d .
H41A H -0.0209 0.6475 0.5309 0.074 Uiso 1 1 calc R
H41B H -0.0101 0.6201 0.6392 0.074 Uiso 1 1 calc R
C42 C 0.0832(7) 0.7017(2) 0.6827(5) 0.0462(16) Uani 1 1 d .
H42A H 0.0142 0.6891 0.7318 0.055 Uiso 1 1 calc R
H42B H 0.0183 0.7187 0.6277 0.055 Uiso 1 1 calc R
C43 C 0.1963(7) 0.7325(2) 0.7406(5) 0.0421(15) Uani 1 1 d .
H43A H 0.2674 0.7446 0.6922 0.050 Uiso 1 1 calc R
H43B H 0.1410 0.7579 0.7691 0.050 Uiso 1 1 calc R
C44 C 0.3858(6) 0.73303(18) 0.8911(4) 0.0348(14) Uani 1 1 d .
C45 C 0.4173(7) 0.77819(19) 0.8821(5) 0.0457(16) Uani 1 1 d .
H45A H 0.3642 0.7951 0.8264 0.055 Uiso 1 1 calc R
C46 C 0.5250(8) 0.7988(2) 0.9532(6) 0.0526(18) Uani 1 1 d .
H46A H 0.5451 0.8299 0.9470 0.063 Uiso 1 1 calc R
C47 C 0.6020(9) 0.7750(2) 1.0317(6) 0.0600(19) Uani 1 1 d .
H47A H 0.6774 0.7894 1.0800 0.072 Uiso 1 1 calc R
C48 C 0.5727(8) 0.7302(2) 1.0426(6) 0.0603(19) Uani 1 1 d .
H48A H 0.6281 0.7139 1.0985 0.072 Uiso 1 1 calc R
C49 C 0.4633(7) 0.7083(2) 0.9733(5) 0.0407(15) Uani 1 1 d .
C50 C 0.5076(9) 0.6377(2) 1.0591(6) 0.069(2) Uani 1 1 d .
H50A H 0.4958 0.6509 1.1288 0.082 Uiso 1 1 calc R
H50B H 0.6192 0.6375 1.0497 0.082 Uiso 1 1 calc R
C51 C 0.4456(9) 0.5906(2) 1.0536(6) 0.069(2) Uani 1 1 d .
H51A H 0.4925 0.5731 1.1148 0.083 Uiso 1 1 calc R
H51B H 0.3318 0.5910 1.0550 0.083 Uiso 1 1 calc R
C52 C 0.4478(10) 0.5243(2) 0.9576(8) 0.084(3) Uani 1 1 d .
H52A H 0.3364 0.5196 0.9642 0.101 Uiso 1 1 calc R
H52B H 0.5088 0.5090 1.0173 0.101 Uiso 1 1 calc R
C53 C 0.4861(12) 0.5053(2) 0.8583(8) 0.093(3) Uani 1 1 d .
H53A H 0.4689 0.4725 0.8573 0.112 Uiso 1 1 calc R
H53B H 0.5964 0.5111 0.8500 0.112 Uiso 1 1 calc R
C54 C -0.1370(11) 0.5251(2) 0.6444(6) 0.073(2) Uani 1 1 d .
C55 C -0.0429(10) 0.4880(2) 0.6427(7) 0.072(2) Uani 1 1 d .
H55A H 0.0112 0.4764 0.7055 0.086 Uiso 1 1 calc R
C56 C -0.0294(10) 0.4679(3) 0.5449(8) 0.077(2) Uani 1 1 d .
H56A H 0.0344 0.4422 0.5410 0.092 Uiso 1 1 calc R
C57 C -0.1070(9) 0.4850(3) 0.4560(7) 0.068(2) Uani 1 1 d .
H57A H -0.0974 0.4709 0.3904 0.081 Uiso 1 1 calc R
C58 C -0.2009(9) 0.5229(3) 0.4594(6) 0.065(2) Uani 1 1 d .
H58A H -0.2548 0.5346 0.3966 0.078 Uiso 1 1 calc R
C59 C -0.2148(9) 0.5432(2) 0.5539(6) 0.0568(19) Uani 1 1 d .
C60 C -0.3757(8) 0.6031(2) 0.4768(5) 0.0546(19) Uani 1 1 d .
H60A H -0.4429 0.5819 0.4331 0.065 Uiso 1 1 calc R
H60B H -0.2960 0.6146 0.4342 0.065 Uiso 1 1 calc R
C61 C -0.4690(7) 0.6404(2) 0.5107(6) 0.0583(19) Uani 1 1 d .
H61A H -0.5393 0.6516 0.4501 0.070 Uiso 1 1 calc R
H61B H -0.5331 0.6298 0.5649 0.070 Uiso 1 1 calc R
C62 C -0.4579(8) 0.7095(2) 0.5980(5) 0.0545(18) Uani 1 1 d .
H62A H -0.5217 0.6952 0.6481 0.065 Uiso 1 1 calc R
H62B H -0.5287 0.7240 0.5420 0.065 Uiso 1 1 calc R
C63 C -0.3563(7) 0.7440(2) 0.6537(5) 0.0477(17) Uani 1 1 d .
H63A H -0.2792 0.7546 0.6078 0.057 Uiso 1 1 calc R
H63B H -0.4192 0.7701 0.6715 0.057 Uiso 1 1 calc R
C64 C -0.1842(7) 0.7527(2) 0.8127(5) 0.0435(16) Uani 1 1 d .
C65 C -0.1695(8) 0.7983(2) 0.8001(6) 0.0528(18) Uani 1 1 d .
H65A H -0.2268 0.8134 0.7431 0.063 Uiso 1 1 calc R
C66 C -0.0694(8) 0.8216(2) 0.8723(5) 0.0548(19) Uani 1 1 d .
H66A H -0.0601 0.8532 0.8652 0.066 Uiso 1 1 calc R
C67 C 0.0156(9) 0.8006(2) 0.9528(5) 0.0602(19) Uani 1 1 d .
H67A H 0.0852 0.8174 1.0002 0.072 Uiso 1 1 calc R
C68 C 0.0019(9) 0.7545(2) 0.9666(5) 0.063(2) Uani 1 1 d .
H68A H 0.0605 0.7398 1.0237 0.075 Uiso 1 1 calc R
C69 C -0.0970(8) 0.7308(2) 0.8969(5) 0.0521(18) Uani 1 1 d .
C70 C -0.0140(12) 0.6627(3) 0.9831(6) 0.107(3) Uani 1 1 d DU
H70A H 0.0918 0.6747 0.9804 0.128 Uiso 1 1 calc R
H70B H -0.0449 0.6691 1.0537 0.128 Uiso 1 1 calc R
C71 C -0.0134(14) 0.6142(3) 0.9663(8) 0.134(4) Uani 1 1 d DU
H71A H 0.0480 0.5999 1.0271 0.161 Uiso 1 1 calc R
H71B H -0.1211 0.6030 0.9637 0.161 Uiso 1 1 calc R
C72 C 0.0221(12) 0.5523(3) 0.8712(9) 0.129(4) Uani 1 1 d DU
H72A H 0.0990 0.5423 0.8246 0.155 Uiso 1 1 calc R
H72B H 0.0567 0.5398 0.9415 0.155 Uiso 1 1 calc R
C73 C -0.1163(13) 0.5296(3) 0.8360(7) 0.130(4) Uani 1 1 d DU
H73A H -0.1956 0.5346 0.8846 0.155 Uiso 1 1 calc R
H73B H -0.0977 0.4970 0.8305 0.155 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
K2 K1 O11 75.70(13) 1_655 .
K2 K1 O7 101.50(14) 1_655 .
O11 K1 O7 117.89(16) . .
K2 K1 O10 81.46(14) 1_655 .
O11 K1 O10 62.58(13) . .
O7 K1 O10 177.04(14) . .
K2 K1 O9 94.75(13) 1_655 .
O11 K1 O9 118.64(14) . .
O7 K1 O9 123.39(15) . .
O10 K1 O9 56.06(11) . .
K2 K1 O12 84.94(14) 1_655 .
O11 K1 O12 61.01(17) . .
O7 K1 O12 56.98(18) . .
O10 K1 O12 123.59(16) . .
O9 K1 O12 179.58(17) . .
K2 K1 O8 108.12(12) 1_655 .
O11 K1 O8 176.14(14) . .
O7 K1 O8 62.39(14) . .
O10 K1 O8 116.92(12) . .
O9 K1 O8 61.00(12) . .
O12 K1 O8 119.37(16) . .
K2 K1 O17 164.28(13) 1_655 .
O11 K1 O17 89.52(13) . .
O7 K1 O17 90.05(13) . .
O10 K1 O17 87.03(13) . .
O9 K1 O17 87.58(12) . .
O12 K1 O17 92.64(13) . .
O8 K1 O17 86.62(11) . .
K2 K1 C51 87.52(16) 1_655 .
O11 K1 C51 23.09(15) . .
O7 K1 C51 135.71(18) . .
O10 K1 C51 43.84(15) . .
O9 K1 C51 98.44(16) . .
O12 K1 C51 81.26(18) . .
O8 K1 C51 154.37(16) . .
O17 K1 C51 76.76(16) . .
K2 K1 C41 120.53(15) 1_655 .
O11 K1 C41 154.08(16) . .
O7 K1 C41 43.12(17) . .
O10 K1 C41 135.30(15) . .
O9 K1 C41 82.10(15) . .
O12 K1 C41 98.30(18) . .
O8 K1 C41 23.98(14) . .
O17 K1 C41 75.18(14) . .
C51 K1 C41 151.89(18) . .
K2 K1 C42 116.28(14) 1_655 .
O11 K1 C42 154.91(16) . .
O7 K1 C42 82.66(16) . .
O10 K1 C42 96.15(13) . .
O9 K1 C42 42.24(13) . .
O12 K1 C42 138.17(17) . .
O8 K1 C42 22.73(12) . .
O17 K1 C42 75.44(13) . .
C51 K1 C42 131.84(17) . .
C41 K1 C42 40.04(16) . .
K2 K1 C52 86.11(17) 1_655 .
O11 K1 C52 21.47(18) . .
O7 K1 C52 97.7(2) . .
O10 K1 C52 82.32(18) . .
O9 K1 C52 137.54(19) . .
O12 K1 C52 42.2(2) . .
O8 K1 C52 157.03(18) . .
O17 K1 C52 81.76(16) . .
C51 K1 C52 39.1(2) . .
C41 K1 C52 133.0(2) . .
C42 K1 C52 157.20(18) . .
K1 K2 O18 122.4(2) 1_455 .
K1 K2 O15 111.75(17) 1_455 .
O18 K2 O15 124.78(19) . .
K1 K2 O13 109.06(16) 1_455 .
O18 K2 O13 48.86(15) . .
O15 K2 O13 105.24(16) . .
K1 K2 O16 128.4(2) 1_455 .
O18 K2 O16 98.27(18) . .
O15 K2 O16 49.86(13) . .
O13 K2 O16 122.00(18) . .
K1 K2 O14 104.08(14) 1_455 .
O18 K2 O14 99.18(18) . .
O15 K2 O14 55.38(13) . .
O13 K2 O14 55.55(13) . .
O16 K2 O14 98.59(16) . .
K1 K2 O11 52.80(10) 1_455 1_455
O18 K2 O11 90.43(18) . 1_455
O15 K2 O11 133.90(19) . 1_455
O13 K2 O11 120.79(19) . 1_455
O16 K2 O11 101.77(17) . 1_455
O14 K2 O11 155.97(17) . 1_455
K1 K2 C62 89.66(15) 1_455 .
O18 K2 C62 124.0(2) . .
O15 K2 C62 42.74(16) . .
O13 K2 C62 79.17(17) . .
O16 K2 C62 92.42(19) . .
O14 K2 C62 24.85(13) . .
O11 K2 C62 140.55(19) 1_455 .
K1 K2 C61 88.73(16) 1_455 .
O18 K2 C61 91.3(2) . .
O15 K2 C61 79.30(17) . .
O13 K2 C61 42.47(16) . .
O16 K2 C61 123.43(19) . .
O14 K2 C61 25.06(13) . .
O11 K2 C61 133.95(19) 1_455 .
C62 K2 C61 40.44(18) . .
C39 O7 C40 118.0(6) . .
C39 O7 K1 117.9(5) . .
C40 O7 K1 117.4(4) . .
C42 O8 C41 112.6(5) . .
C42 O8 K1 107.3(3) . .
C41 O8 K1 103.9(4) . .
C44 O9 C43 117.8(4) . .
C44 O9 K1 119.2(3) . .
C43 O9 K1 117.8(3) . .
C49 O10 C50 117.5(5) . .
C49 O10 K1 119.2(3) . .
C50 O10 K1 114.5(4) . .
C51 O11 C52 111.2(6) . .
C51 O11 K1 107.7(4) . .
C52 O11 K1 114.1(5) . .
C51 O11 K2 123.3(4) . 1_655
C52 O11 K2 125.5(5) . 1_655
K1 O11 K2 51.50(10) . 1_655
C34 O12 C53 117.5(7) . .
C34 O12 K1 117.3(5) . .
C53 O12 K1 115.3(4) . .
C59 O13 C60 117.8(5) . .
C59 O13 K2 130.0(4) . .
C60 O13 K2 112.2(4) . .
C62 O14 C61 109.5(5) . .
C62 O14 K2 84.7(3) . .
C61 O14 K2 86.2(3) . .
C64 O15 C63 117.9(5) . .
C64 O15 K2 129.6(3) . .
C63 O15 K2 112.4(4) . .
C69 O16 C70 113.1(6) . .
C69 O16 K2 129.2(4) . .
C70 O16 K2 117.7(4) . .
C71 O17 C72 107.5(7) . .
C71 O17 K1 134.0(6) . .
C72 O17 K1 103.1(5) . .
C54 O18 C73 120.0(7) . .
C54 O18 K2 132.7(5) . .
C73 O18 K2 106.2(6) . .
C6 C1 C2 119.3(5) . .
C6 C1 C7 122.1(5) . .
C2 C1 C7 118.6(5) . .
C3 C2 C1 121.3(5) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 117.9(5) . .
C2 C3 C25 120.5(5) . .
C4 C3 C25 121.6(5) . .
C3 C4 C5 122.0(5) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
C6 C5 C4 118.3(5) . .
C6 C5 C16 122.7(5) . .
C4 C5 C16 119.0(5) . .
C1 C6 C5 121.1(5) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C12 C7 C8 120.5(5) . .
C12 C7 C1 120.4(5) . .
C8 C7 C1 119.1(5) . .
C7 C8 C9 119.8(5) . .
C7 C8 C14 120.8(5) . .
C9 C8 C14 119.4(5) . .
C10 C9 C8 119.6(5) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C9 C10 C11 119.7(5) . .
C9 C10 C13 121.5(5) . .
C11 C10 C13 118.8(5) . .
C12 C11 C10 121.3(5) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C7 119.0(5) . .
C11 C12 C15 119.5(5) . .
C7 C12 C15 121.4(4) . .
O1 C13 O2 126.6(5) . .
O1 C13 C10 119.3(5) . .
O2 C13 C10 114.1(5) . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 119.4(5) . .
C21 C16 C5 121.4(5) . .
C17 C16 C5 119.1(5) . .
C18 C17 C16 119.1(5) . .
C18 C17 C23 120.6(5) . .
C16 C17 C23 120.2(5) . .
C19 C18 C17 121.0(5) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C20 C19 C18 120.1(5) . .
C20 C19 C22 119.6(5) . .
C18 C19 C22 120.2(5) . .
C19 C20 C21 120.1(5) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C20 C21 C16 120.3(5) . .
C20 C21 C24 120.1(5) . .
C16 C21 C24 119.6(5) . .
O4 C22 O3 122.8(5) . .
O4 C22 C19 124.4(5) . .
O3 C22 C19 112.8(5) . .
C17 C23 H23A 109.5 . .
C17 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C17 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 120.5(5) . .
C26 C25 C3 120.5(5) . .
C30 C25 C3 119.0(5) . .
C27 C26 C25 119.9(5) . .
C27 C26 C32 119.0(5) . .
C25 C26 C32 121.1(5) . .
C26 C27 C28 121.3(5) . .
C26 C27 H27A 119.4 . .
C28 C27 H27A 119.4 . .
C27 C28 C29 118.0(5) . .
C27 C28 C31 120.0(5) . .
C29 C28 C31 121.8(5) . .
C30 C29 C28 122.1(5) . .
C30 C29 H29A 119.0 . .
C28 C29 H29A 119.0 . .
C29 C30 C25 118.2(5) . .
C29 C30 C33 120.7(5) . .
C25 C30 C33 121.1(5) . .
O5 C31 O6 122.9(5) . .
O5 C31 C28 119.1(5) . .
O6 C31 C28 117.9(6) . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O12 C34 C39 118.9(7) . .
O12 C34 C35 124.3(10) . .
C39 C34 C35 116.7(9) . .
C36 C35 C34 123.0(12) . .
C36 C35 H35A 118.5 . .
C34 C35 H35A 118.5 . .
C35 C36 C37 119.1(11) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C36 C37 C38 120.6(9) . .
C36 C37 H37A 119.7 . .
C38 C37 H37A 119.7 . .
C39 C38 C37 118.2(10) . .
C39 C38 H38A 120.9 . .
C37 C38 H38A 120.9 . .
C38 C39 C34 122.1(9) . .
C38 C39 O7 123.2(9) . .
C34 C39 O7 114.7(7) . .
O7 C40 C41 109.0(5) . .
O7 C40 H40A 109.9 . .
C41 C40 H40A 109.9 . .
O7 C40 H40B 109.9 . .
C41 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O8 C41 C40 109.8(5) . .
O8 C41 K1 52.1(3) . .
C40 C41 K1 83.2(4) . .
O8 C41 H41A 109.7 . .
C40 C41 H41A 109.7 . .
K1 C41 H41A 161.4 . .
O8 C41 H41B 109.7 . .
C40 C41 H41B 109.7 . .
K1 C41 H41B 78.4 . .
H41A C41 H41B 108.2 . .
O8 C42 C43 111.3(5) . .
O8 C42 K1 49.9(2) . .
C43 C42 K1 83.5(3) . .
O8 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
K1 C42 H42A 81.6 . .
O8 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
K1 C42 H42B 159.2 . .
H42A C42 H42B 108.0 . .
O9 C43 C42 109.6(5) . .
O9 C43 H43A 109.7 . .
C42 C43 H43A 109.7 . .
O9 C43 H43B 109.7 . .
C42 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
O9 C44 C45 125.4(5) . .
O9 C44 C49 114.9(5) . .
C45 C44 C49 119.7(6) . .
C46 C45 C44 120.4(6) . .
C46 C45 H45A 119.8 . .
C44 C45 H45A 119.8 . .
C47 C46 C45 120.3(6) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C46 C47 C48 120.5(7) . .
C46 C47 H47A 119.8 . .
C48 C47 H47A 119.8 . .
C47 C48 C49 121.0(7) . .
C47 C48 H48A 119.5 . .
C49 C48 H48A 119.5 . .
O10 C49 C48 125.1(6) . .
O10 C49 C44 116.8(5) . .
C48 C49 C44 118.1(6) . .
O10 C50 C51 109.2(6) . .
O10 C50 H50A 109.8 . .
C51 C50 H50A 109.8 . .
O10 C50 H50B 109.8 . .
C51 C50 H50B 109.8 . .
H50A C50 H50B 108.3 . .
O11 C51 C50 108.6(7) . .
O11 C51 K1 49.2(3) . .
C50 C51 K1 83.4(4) . .
O11 C51 H51A 110.0 . .
C50 C51 H51A 110.0 . .
K1 C51 H51A 159.0 . .
O11 C51 H51B 110.0 . .
C50 C51 H51B 110.0 . .
K1 C51 H51B 80.6 . .
H51A C51 H51B 108.4 . .
O11 C52 C53 109.1(7) . .
O11 C52 K1 44.4(4) . .
C53 C52 K1 83.0(5) . .
O11 C52 H52A 109.9 . .
C53 C52 H52A 109.9 . .
K1 C52 H52A 86.8 . .
O11 C52 H52B 109.9 . .
C53 C52 H52B 109.9 . .
K1 C52 H52B 154.2 . .
H52A C52 H52B 108.3 . .
C52 C53 O12 108.0(7) . .
C52 C53 H53A 110.1 . .
O12 C53 H53A 110.1 . .
C52 C53 H53B 110.1 . .
O12 C53 H53B 110.1 . .
H53A C53 H53B 108.4 . .
C55 C54 C59 122.3(8) . .
C55 C54 O18 124.5(7) . .
C59 C54 O18 113.1(7) . .
C54 C55 C56 117.7(8) . .
C54 C55 H55A 121.1 . .
C56 C55 H55A 121.1 . .
C57 C56 C55 120.3(8) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C56 C57 C58 121.0(8) . .
C56 C57 H57A 119.5 . .
C58 C57 H57A 119.5 . .
C59 C58 C57 119.5(8) . .
C59 C58 H58A 120.2 . .
C57 C58 H58A 120.2 . .
C58 C59 O13 125.8(7) . .
C58 C59 C54 119.0(8) . .
O13 C59 C54 115.1(7) . .
O13 C60 C61 108.7(5) . .
O13 C60 H60A 109.9 . .
C61 C60 H60A 109.9 . .
O13 C60 H60B 109.9 . .
C61 C60 H60B 109.9 . .
H60A C60 H60B 108.3 . .
O14 C61 C60 109.9(5) . .
O14 C61 K2 68.8(3) . .
C60 C61 K2 96.5(4) . .
O14 C61 H61A 109.7 . .
C60 C61 H61A 109.7 . .
K2 C61 H61A 151.9 . .
O14 C61 H61B 109.7 . .
C60 C61 H61B 109.7 . .
K2 C61 H61B 51.1 . .
H61A C61 H61B 108.2 . .
O14 C62 C63 110.8(5) . .
O14 C62 K2 70.4(3) . .
C63 C62 K2 95.9(4) . .
O14 C62 H62A 109.5 . .
C63 C62 H62A 109.5 . .
K2 C62 H62A 50.0 . .
O14 C62 H62B 109.5 . .
C63 C62 H62B 109.5 . .
K2 C62 H62B 151.9 . .
H62A C62 H62B 108.1 . .
O15 C63 C62 108.9(5) . .
O15 C63 H63A 109.9 . .
C62 C63 H63A 109.9 . .
O15 C63 H63B 109.9 . .
C62 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
C65 C64 O15 124.8(6) . .
C65 C64 C69 119.9(7) . .
O15 C64 C69 115.3(6) . .
C64 C65 C66 118.5(7) . .
C64 C65 H65A 120.7 . .
C66 C65 H65A 120.7 . .
C67 C66 C65 121.7(7) . .
C67 C66 H66A 119.2 . .
C65 C66 H66A 119.2 . .
C66 C67 C68 120.4(7) . .
C66 C67 H67A 119.8 . .
C68 C67 H67A 119.8 . .
C69 C68 C67 119.0(7) . .
C69 C68 H68A 120.5 . .
C67 C68 H68A 120.5 . .
C68 C69 O16 124.7(6) . .
C68 C69 C64 120.4(6) . .
O16 C69 C64 114.9(6) . .
C71 C70 O16 111.1(7) . .
C71 C70 H70A 109.4 . .
O16 C70 H70A 109.4 . .
C71 C70 H70B 109.4 . .
O16 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
O17 C71 C70 114.2(9) . .
O17 C71 H71A 108.7 . .
C70 C71 H71A 108.7 . .
O17 C71 H71B 108.7 . .
C70 C71 H71B 108.7 . .
H71A C71 H71B 107.6 . .
C73 C72 O17 126.3(8) . .
C73 C72 H72A 105.7 . .
O17 C72 H72A 105.7 . .
C73 C72 H72B 105.7 . .
O17 C72 H72B 105.7 . .
H72A C72 H72B 106.2 . .
C72 C73 O18 104.8(8) . .
C72 C73 H73A 110.8 . .
O18 C73 H73A 110.8 . .
C72 C73 H73B 110.8 . .
O18 C73 H73B 110.8 . .
H73A C73 H73B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 K2 2.666(4) 1_655
K1 O11 2.714(4) .
K1 O7 2.716(5) .
K1 O10 2.737(4) .
K1 O9 2.775(4) .
K1 O12 2.776(5) .
K1 O8 2.821(4) .
K1 O17 2.890(4) .
K1 C51 3.414(8) .
K1 C41 3.468(7) .
K1 C42 3.519(6) .
K1 C52 3.539(8) .
K2 K1 2.666(4) 1_455
K2 O18 3.007(7) .
K2 O15 3.046(6) .
K2 O13 3.075(7) .
K2 O16 3.078(7) .
K2 O14 3.183(6) .
K2 O11 3.302(6) 1_455
K2 C62 3.363(7) .
K2 C61 3.406(8) .
O1 C13 1.208(7) .
O2 C13 1.276(7) .
O3 C22 1.326(7) .
O4 C22 1.209(7) .
O5 C31 1.248(7) .
O6 C31 1.264(6) .
O7 C39 1.427(8) .
O7 C40 1.433(9) .
O8 C42 1.424(7) .
O8 C41 1.452(7) .
O9 C44 1.371(7) .
O9 C43 1.420(6) .
O10 C49 1.369(7) .
O10 C50 1.418(7) .
O11 C51 1.405(8) .
O11 C52 1.419(8) .
O11 K2 3.302(6) 1_655
O12 C34 1.327(10) .
O12 C53 1.479(10) .
O13 C59 1.370(8) .
O13 C60 1.444(7) .
O14 C62 1.420(7) .
O14 C61 1.446(7) .
O15 C64 1.392(7) .
O15 C63 1.409(7) .
O16 C69 1.377(8) .
O16 C70 1.479(6) .
O17 C71 1.288(10) .
O17 C72 1.498(10) .
O18 C54 1.401(9) .
O18 C73 1.420(7) .
C1 C6 1.374(7) .
C1 C2 1.399(7) .
C1 C7 1.510(7) .
C2 C3 1.381(7) .
C2 H2A 0.9500 .
C3 C4 1.391(7) .
C3 C25 1.494(7) .
C4 C5 1.393(7) .
C4 H4A 0.9500 .
C5 C6 1.391(7) .
C5 C16 1.501(7) .
C6 H6A 0.9500 .
C7 C12 1.388(7) .
C7 C8 1.395(7) .
C8 C9 1.401(7) .
C8 C14 1.530(8) .
C9 C10 1.385(7) .
C9 H9A 0.9500 .
C10 C11 1.391(7) .
C10 C13 1.537(7) .
C11 C12 1.381(7) .
C11 H11A 0.9500 .
C12 C15 1.515(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.394(7) .
C16 C17 1.405(7) .
C17 C18 1.382(7) .
C17 C23 1.525(7) .
C18 C19 1.381(7) .
C18 H18A 0.9500 .
C19 C20 1.375(7) .
C19 C22 1.498(8) .
C20 C21 1.386(7) .
C20 H20A 0.9500 .
C21 C24 1.540(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.387(7) .
C25 C30 1.418(7) .
C26 C27 1.383(7) .
C26 C32 1.536(8) .
C27 C28 1.400(7) .
C27 H27A 0.9500 .
C28 C29 1.401(8) .
C28 C31 1.489(7) .
C29 C30 1.387(7) .
C29 H29A 0.9500 .
C30 C33 1.491(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C39 1.378(12) .
C34 C35 1.421(11) .
C35 C36 1.339(14) .
C35 H35A 0.9500 .
C36 C37 1.361(13) .
C36 H36A 0.9500 .
C37 C38 1.435(11) .
C37 H37A 0.9500 .
C38 C39 1.365(10) .
C38 H38A 0.9500 .
C40 C41 1.488(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.481(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.381(8) .
C44 C49 1.395(8) .
C45 C46 1.374(9) .
C45 H45A 0.9500 .
C46 C47 1.345(9) .
C46 H46A 0.9500 .
C47 C48 1.368(9) .
C47 H47A 0.9500 .
C48 C49 1.389(9) .
C48 H48A 0.9500 .
C50 C51 1.501(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.463(12) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.376(11) .
C54 C59 1.384(10) .
C55 C56 1.405(11) .
C55 H55A 0.9500 .
C56 C57 1.355(10) .
C56 H56A 0.9500 .
C57 C58 1.399(10) .
C57 H57A 0.9500 .
C58 C59 1.369(10) .
C58 H58A 0.9500 .
C60 C61 1.469(9) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.484(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.376(9) .
C64 C69 1.407(9) .
C65 C66 1.383(9) .
C65 H65A 0.9500 .
C66 C67 1.352(9) .
C66 H66A 0.9500 .
C67 C68 1.391(10) .
C67 H67A 0.9500 .
C68 C69 1.364(9) .
C68 H68A 0.9500 .
C70 C71 1.460(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.408(7) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
