#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150191.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_7150191
loop_
_publ_author_name
'Sýkora, Jan'
'Budka, Jan'
'Lhoták, Pavel'
'Stibor, Ivan'
'Císarová, Ivana'
_publ_section_title
;
 Two structural types of 1,3-alternate tetrapropoxycalix[4]arene
 derivatives in the solid state.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2572
_journal_page_last               2578
_journal_paper_doi               10.1039/b505454k
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C56 H80 O4 '
_chemical_formula_sum            'C56 H80 O4'
_chemical_formula_weight         817.25
_chemical_melting_point          ?
_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
_audit_creation_date             02-20-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                107.941(1)
_cell_angle_beta                 93.567(1)
_cell_angle_gamma                97.093(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3974(2)
_cell_length_b                   13.0709(3)
_cell_length_c                   19.4131(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2476.72(9)
_computing_cell_refinement
;
SPARE
;
_computing_data_collection
;
DATA COLLECTION
;
_computing_data_reduction
;
SPARE
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Unknown
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42625
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             896.352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0599
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         7878
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002545
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
2.49 2.20 1.99
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0594
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7878
_reflns_number_total             11264
_reflns_threshold_expression     >1.96σ(I)
_cod_data_source_file            b505454k.txt
_cod_data_source_block           CRYSTALS_cif_g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2476.7
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C56 H80 O4 '
_cod_database_code               7150191
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_occupancy
_atom_site_adp_type
O29 O 0.55210(9) 0.54885(8) 0.18587(5) 0.0284 1.0000 Uani
O30 O 0.23323(9) 0.34173(8) 0.16496(5) 0.0270 1.0000 Uani
O31 O 0.2358(1) 0.64011(8) 0.30131(5) 0.0298 1.0000 Uani
O32 O 0.46745(9) 0.47736(7) 0.34039(5) 0.0245 1.0000 Uani
C1 C 0.50364(12) 0.35779(11) 0.12227(7) 0.0236 1.0000 Uani
C2 C 0.41534(14) 0.37797(12) 0.06437(7) 0.0279 1.0000 Uani
C3 C 0.30863(12) 0.44661(11) 0.08868(6) 0.0223 1.0000 Uani
C4 C 0.29251(12) 0.53052(11) 0.06074(7) 0.0238 1.0000 Uani
C5 C 0.19343(12) 0.5948(1) 0.07834(7) 0.0226 1.0000 Uani
C6 C 0.11252(12) 0.57318(11) 0.12799(7) 0.0228 1.0000 Uani
C7 C 0.12583(12) 0.49058(11) 0.15838(7) 0.0230 1.0000 Uani
C8 C 0.03204(12) 0.46931(12) 0.21096(7) 0.0261 1.0000 Uani
C9 C 0.09005(12) 0.4736(1) 0.28572(7) 0.0224 1.0000 Uani
C10 C 0.04437(12) 0.39314(11) 0.31520(7) 0.0236 1.0000 Uani
C11 C 0.09142(12) 0.3933(1) 0.38417(7) 0.0231 1.0000 Uani
C12 C 0.19130(12) 0.4765(1) 0.42281(7) 0.0230 1.0000 Uani
C13 C 0.24047(12) 0.5581(1) 0.39531(7) 0.0224 1.0000 Uani
C14 C 0.34784(13) 0.64767(11) 0.43988(7) 0.0264 1.0000 Uani
C15 C 0.47353(12) 0.6670(1) 0.40660(7) 0.0222 1.0000 Uani
C16 C 0.53677(13) 0.7733(1) 0.42333(7) 0.0240 1.0000 Uani
C17 C 0.65746(12) 0.7988(1) 0.39993(7) 0.0240 1.0000 Uani
C18 C 0.71464(12) 0.71204(11) 0.35889(7) 0.0248 1.0000 Uani
C19 C 0.65451(12) 0.6042(1) 0.34024(7) 0.0224 1.0000 Uani
C20 C 0.72659(12) 0.51469(11) 0.29819(7) 0.0254 1.0000 Uani
C21 C 0.65339(12) 0.4242(1) 0.23306(7) 0.0230 1.0000 Uani
C22 C 0.67321(12) 0.31738(11) 0.22348(7) 0.0243 1.0000 Uani
C23 C 0.61204(13) 0.22948(11) 0.16484(7) 0.0253 1.0000 Uani
C24 C 0.52536(12) 0.25229(11) 0.11546(7) 0.0247 1.0000 Uani
C25 C 0.57051(12) 0.4437(1) 0.18048(7) 0.0233 1.0000 Uani
C26 C 0.22186(12) 0.4259(1) 0.13679(7) 0.0226 1.0000 Uani
C27 C 0.18673(12) 0.5580(1) 0.32758(7) 0.0231 1.0000 Uani
C28 C 0.53336(12) 0.5826(1) 0.36391(7) 0.0214 1.0000 Uani
C33 C 0.65508(16) 0.60606(12) 0.16079(9) 0.0351 1.0000 Uani
C34 C 0.62563(19) 0.71713(13) 0.16724(12) 0.0465 1.0000 Uani
C35 C 0.7358(3) 0.78154(17) 0.14230(16) 0.0616 1.0000 Uani
C36 C 0.16486(17) 0.23915(13) 0.1201(1) 0.0377 1.0000 Uani
C37 C 0.1755(2) 0.15773(14) 0.15928(11) 0.0455 1.0000 Uani
C38 C 0.1118(3) 0.04427(17) 0.11417(17) 0.0698 1.0000 Uani
C39 C 0.16466(19) 0.72900(13) 0.3145(1) 0.0422 1.0000 Uani
C40 C 0.2407(3) 0.81469(15) 0.28944(12) 0.0591 1.0000 Uani
C41 C 0.1684(4) 0.9084(2) 0.29176(19) 0.0838 1.0000 Uani
C42 C 0.49713(14) 0.40832(11) 0.38133(8) 0.0273 1.0000 Uani
C43 C 0.42359(14) 0.29650(11) 0.34101(8) 0.0301 1.0000 Uani
C44 C 0.4488(2) 0.21394(14) 0.37903(11) 0.0453 1.0000 Uani
C45 C 0.63763(14) 0.11295(11) 0.15426(8) 0.0298 1.0000 Uani
C49 C 0.17848(13) 0.68398(11) 0.04380(7) 0.0259 1.0000 Uani
C50 C 0.17738(16) 0.63762(13) -0.03950(8) 0.0323 1.0000 Uani
C51 C 0.05153(18) 0.73039(16) 0.05936(11) 0.0417 1.0000 Uani
C52 C 0.29402(17) 0.77650(13) 0.07277(9) 0.0378 1.0000 Uani
C53 C 0.03436(13) 0.30382(11) 0.41478(8) 0.0285 1.0000 Uani
C54 C 0.06162(18) 0.19319(13) 0.36656(11) 0.0417 1.0000 Uani
C55 C -0.11366(15) 0.30140(13) 0.41471(9) 0.0340 1.0000 Uani
C56 C 0.0914(2) 0.32348(17) 0.49316(11) 0.0509 1.0000 Uani
C57 C 0.72249(15) 0.91715(11) 0.41876(9) 0.0337 1.0000 Uani
C461 C 0.589(1) 0.0784(6) 0.2161(5) 0.0904 0.4000 Uani
C462 C 0.7397(3) 0.10747(19) 0.21459(16) 0.0392 0.6000 Uani
C471 C 0.7826(6) 0.1111(5) 0.1499(5) 0.0778 0.4000 Uani
C472 C 0.6909(3) 0.0677(2) 0.08109(14) 0.0347 0.6000 Uani
C481 C 0.5635(8) 0.0314(5) 0.0818(4) 0.0771 0.4000 Uani
C482 C 0.5121(2) 0.04082(19) 0.15651(16) 0.0337 0.6000 Uani
C581 C 0.7338(7) 0.9483(4) 0.3448(3) 0.0582 0.3500 Uani
C582 C 0.6342(3) 0.9781(2) 0.38692(19) 0.0485 0.6500 Uani
C591 C 0.6504(6) 1.0039(4) 0.4656(4) 0.0652 0.3500 Uani
C592 C 0.7427(3) 0.9668(2) 0.50305(15) 0.0436 0.6500 Uani
C601 C 0.8617(6) 0.9350(5) 0.4542(4) 0.0560 0.3500 Uani
C602 C 0.8547(3) 0.9251(2) 0.3914(2) 0.0525 0.6500 Uani
H21 H 0.4713(18) 0.4154(15) 0.036(1) 0.0343 1.0000 Uiso
H22 H 0.3744(18) 0.3070(16) 0.031(1) 0.0343 1.0000 Uiso
H41 H 0.3551(17) 0.5454(14) 0.027(1) 0.0277 1.0000 Uiso
H61 H 0.0438(17) 0.6159(14) 0.1437(9) 0.0275 1.0000 Uiso
H81 H -0.0272(18) 0.5206(15) 0.217(1) 0.0331 1.0000 Uiso
H82 H -0.0169(18) 0.3985(16) 0.188(1) 0.0331 1.0000 Uiso
H101 H -0.0217(17) 0.3321(14) 0.2837(9) 0.0273 1.0000 Uiso
H121 H 0.2280(16) 0.4787(14) 0.469(1) 0.0271 1.0000 Uiso
H141 H 0.3097(17) 0.7196(15) 0.453(1) 0.0291 1.0000 Uiso
H142 H 0.3695(16) 0.6298(14) 0.484(1) 0.0291 1.0000 Uiso
H161 H 0.4931(16) 0.8318(14) 0.4524(9) 0.0275 1.0000 Uiso
H181 H 0.7984(17) 0.7255(14) 0.3417(9) 0.0287 1.0000 Uiso
H201 H 0.8013(17) 0.5492(14) 0.2816(9) 0.0289 1.0000 Uiso
H202 H 0.7601(17) 0.4806(14) 0.333(1) 0.0289 1.0000 Uiso
H221 H 0.7303(17) 0.3044(14) 0.259(1) 0.0286 1.0000 Uiso
H241 H 0.4752(17) 0.1921(15) 0.074(1) 0.0297 1.0000 Uiso
H331 H 0.740(2) 0.6091(17) 0.1901(11) 0.0443 1.0000 Uiso
H332 H 0.662(2) 0.5683(17) 0.1086(12) 0.0443 1.0000 Uiso
H341 H 0.610(2) 0.753(2) 0.2189(14) 0.0574 1.0000 Uiso
H342 H 0.548(2) 0.7116(19) 0.1343(13) 0.0574 1.0000 Uiso
H351 H 0.715(3) 0.852(2) 0.1408(16) 0.0776 1.0000 Uiso
H352 H 0.814(3) 0.791(2) 0.1739(17) 0.0776 1.0000 Uiso
H353 H 0.750(3) 0.733(2) 0.0879(17) 0.0776 1.0000 Uiso
H361 H 0.071(2) 0.2453(17) 0.1081(11) 0.0453 1.0000 Uiso
H362 H 0.200(2) 0.2165(17) 0.0731(12) 0.0453 1.0000 Uiso
H371 H 0.267(3) 0.1613(19) 0.1746(13) 0.0577 1.0000 Uiso
H372 H 0.138(2) 0.1810(19) 0.2069(14) 0.0577 1.0000 Uiso
H381 H 0.121(3) -0.011(3) 0.1416(17) 0.0823 1.0000 Uiso
H382 H 0.159(3) 0.024(2) 0.0647(18) 0.0823 1.0000 Uiso
H383 H 0.021(3) 0.045(2) 0.0980(17) 0.0823 1.0000 Uiso
H391 H 0.154(2) 0.7568(18) 0.3655(13) 0.0509 1.0000 Uiso
H392 H 0.072(2) 0.7063(18) 0.2879(12) 0.0509 1.0000 Uiso
H401 H 0.327(3) 0.850(2) 0.3145(16) 0.0701 1.0000 Uiso
H402 H 0.263(3) 0.781(2) 0.2364(16) 0.0701 1.0000 Uiso
H411 H 0.223(3) 0.968(3) 0.2754(19) 0.1007 1.0000 Uiso
H412 H 0.149(3) 0.945(3) 0.343(2) 0.1007 1.0000 Uiso
H413 H 0.086(4) 0.874(3) 0.255(2) 0.1007 1.0000 Uiso
H421 H 0.4701(17) 0.4382(15) 0.432(1) 0.0318 1.0000 Uiso
H422 H 0.5886(19) 0.4081(14) 0.387(1) 0.0318 1.0000 Uiso
H431 H 0.3282(19) 0.2997(15) 0.335(1) 0.0345 1.0000 Uiso
H432 H 0.4495(18) 0.2728(15) 0.2921(11) 0.0345 1.0000 Uiso
H441 H 0.399(2) 0.146(2) 0.3503(13) 0.0553 1.0000 Uiso
H442 H 0.416(2) 0.2350(19) 0.4275(14) 0.0553 1.0000 Uiso
H443 H 0.543(2) 0.2095(19) 0.3841(13) 0.0553 1.0000 Uiso
H4611 H 0.605(1) 0.0025(6) 0.2103(5) 0.1007 0.4000 Uiso
H4612 H 0.637(1) 0.1291(6) 0.2627(5) 0.1007 0.4000 Uiso
H4613 H 0.494(1) 0.0816(6) 0.2172(5) 0.1007 0.4000 Uiso
H4621 H 0.7534(3) 0.03023(19) 0.20560(16) 0.0480 0.6000 Uiso
H4622 H 0.8241(3) 0.15260(19) 0.21348(16) 0.0480 0.6000 Uiso
H4623 H 0.7074(3) 0.13584(19) 0.26333(16) 0.0480 0.6000 Uiso
H4711 H 0.8022(6) 0.0359(5) 0.1432(5) 0.0865 0.4000 Uiso
H4712 H 0.8324(6) 0.1623(5) 0.1959(5) 0.0865 0.4000 Uiso
H4713 H 0.8087(6) 0.1342(5) 0.1076(5) 0.0865 0.4000 Uiso
H4721 H 0.7077(3) -0.0082(2) 0.07466(14) 0.0436 0.6000 Uiso
H4722 H 0.7740(3) 0.1142(2) 0.07968(14) 0.0436 0.6000 Uiso
H4723 H 0.6253(3) 0.0671(2) 0.04098(14) 0.0436 0.6000 Uiso
H4811 H 0.5825(8) -0.0435(5) 0.0767(4) 0.0799 0.4000 Uiso
H4812 H 0.5915(8) 0.0526(5) 0.0391(4) 0.0799 0.4000 Uiso
H4813 H 0.4678(8) 0.0328(5) 0.0837(4) 0.0799 0.4000 Uiso
H4821 H 0.5298(2) -0.03495(19) 0.14979(16) 0.0412 0.6000 Uiso
H4822 H 0.4784(2) 0.07038(19) 0.20473(16) 0.0412 0.6000 Uiso
H4823 H 0.4457(2) 0.04009(19) 0.11675(16) 0.0412 0.6000 Uiso
H501 H 0.1637(19) 0.6939(16) -0.0632(11) 0.0391 1.0000 Uiso
H502 H 0.258(2) 0.6123(16) -0.0524(11) 0.0391 1.0000 Uiso
H503 H 0.1045(19) 0.5769(16) -0.0601(11) 0.0391 1.0000 Uiso
H511 H 0.041(2) 0.7838(19) 0.0330(13) 0.0556 1.0000 Uiso
H512 H 0.048(2) 0.7644(19) 0.1115(14) 0.0556 1.0000 Uiso
H513 H -0.022(2) 0.671(2) 0.0383(13) 0.0556 1.0000 Uiso
H521 H 0.287(2) 0.8346(18) 0.0510(11) 0.0455 1.0000 Uiso
H522 H 0.292(2) 0.8090(17) 0.1242(12) 0.0455 1.0000 Uiso
H523 H 0.381(2) 0.7499(17) 0.0601(11) 0.0455 1.0000 Uiso
H541 H 0.023(2) 0.1334(19) 0.3858(12) 0.0534 1.0000 Uiso
H542 H 0.156(2) 0.1909(19) 0.3666(13) 0.0534 1.0000 Uiso
H543 H 0.018(2) 0.1790(19) 0.3162(13) 0.0534 1.0000 Uiso
H551 H -0.154(2) 0.2421(17) 0.4353(11) 0.0424 1.0000 Uiso
H552 H -0.1330(19) 0.3723(17) 0.4437(11) 0.0424 1.0000 Uiso
H553 H -0.156(2) 0.2841(16) 0.3647(12) 0.0424 1.0000 Uiso
H561 H 0.053(2) 0.264(2) 0.5100(13) 0.0615 1.0000 Uiso
H562 H 0.069(2) 0.398(2) 0.5255(14) 0.0615 1.0000 Uiso
H563 H 0.190(3) 0.322(2) 0.4963(14) 0.0615 1.0000 Uiso
H5811 H 0.7762(7) 1.0257(4) 0.3575(3) 0.0696 0.3500 Uiso
H5812 H 0.7877(7) 0.8997(4) 0.3123(3) 0.0696 0.3500 Uiso
H5813 H 0.6448(7) 0.9395(4) 0.3190(3) 0.0696 0.3500 Uiso
H5821 H 0.6759(3) 1.0555(2) 0.39911(19) 0.0616 0.6500 Uiso
H5822 H 0.5484(3) 0.9754(2) 0.40735(19) 0.0616 0.6500 Uiso
H5823 H 0.6204(3) 0.9437(2) 0.33283(19) 0.0616 0.6500 Uiso
H5911 H 0.7012(6) 1.0777(4) 0.4745(4) 0.0676 0.3500 Uiso
H5912 H 0.6398(6) 0.9908(4) 0.5131(4) 0.0676 0.3500 Uiso
H5913 H 0.5625(6) 0.9996(4) 0.4398(4) 0.0676 0.3500 Uiso
H5921 H 0.7850(3) 1.0444(2) 0.51709(15) 0.0470 0.6500 Uiso
H5922 H 0.7997(3) 0.9246(2) 0.52347(15) 0.0470 0.6500 Uiso
H5923 H 0.6563(3) 0.9633(2) 0.52287(15) 0.0470 0.6500 Uiso
H6011 H 0.9008(6) 1.0130(5) 0.4658(4) 0.0749 0.3500 Uiso
H6012 H 0.8620(6) 0.9152(5) 0.5000(4) 0.0749 0.3500 Uiso
H6013 H 0.9140(6) 0.8879(5) 0.4196(4) 0.0749 0.3500 Uiso
H6021 H 0.8947(3) 1.0031(2) 0.4045(2) 0.0591 0.6500 Uiso
H6022 H 0.9117(3) 0.8858(2) 0.4145(2) 0.0591 0.6500 Uiso
H6023 H 0.8458(3) 0.8909(2) 0.3373(2) 0.0591 0.6500 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C25 . O29 . C33 . 113.2(1) yes
C26 . O30 . C36 . 113.9(1) yes
C27 . O31 . C39 . 115.05(11) yes
C28 . O32 . C42 . 117.1(1) yes
C2 . C1 . C24 . 119.72(12) yes
C2 . C1 . C25 . 121.31(12) yes
C24 . C1 . C25 . 118.85(12) yes
C1 . C2 . C3 . 118.14(11) yes
C1 . C2 . H21 . 108.2(10) no
C3 . C2 . H21 . 106.6(10) no
C1 . C2 . H22 . 107.8(11) no
C3 . C2 . H22 . 108.2(11) no
H21 . C2 . H22 . 107.5(15) no
C2 . C3 . C4 . 119.58(11) yes
C2 . C3 . C26 . 122.20(12) yes
C4 . C3 . C26 . 118.17(11) yes
C3 . C4 . C5 . 123.01(11) yes
C3 . C4 . H41 . 117.6(10) no
C5 . C4 . H41 . 119.3(10) no
C4 . C5 . C6 . 116.55(12) yes
C4 . C5 . C49 . 120.39(11) yes
C6 . C5 . C49 . 123.06(12) yes
C5 . C6 . C7 . 122.59(12) yes
C5 . C6 . H61 . 120.9(10) no
C7 . C6 . H61 . 116.5(10) no
C6 . C7 . C8 . 119.97(11) yes
C6 . C7 . C26 . 118.72(11) yes
C8 . C7 . C26 . 121.23(12) yes
C7 . C8 . C9 . 117.4(1) yes
C7 . C8 . H81 . 107.4(11) no
C9 . C8 . H81 . 109.0(11) no
C7 . C8 . H82 . 107.5(11) no
C9 . C8 . H82 . 107.7(11) no
H81 . C8 . H82 . 107.6(15) no
C8 . C9 . C10 . 119.73(11) yes
C8 . C9 . C27 . 122.08(11) yes
C10 . C9 . C27 . 118.17(12) yes
C9 . C10 . C11 . 122.72(12) yes
C9 . C10 . H101 . 116.9(10) no
C11 . C10 . H101 . 120.3(10) no
C10 . C11 . C12 . 117.20(11) yes
C10 . C11 . C53 . 120.36(11) yes
C12 . C11 . C53 . 122.44(12) yes
C11 . C12 . C13 . 122.02(12) yes
C11 . C12 . H121 . 120.2(10) no
C13 . C12 . H121 . 117.8(10) no
C12 . C13 . C14 . 120.00(12) yes
C12 . C13 . C27 . 119.09(11) yes
C14 . C13 . C27 . 120.88(11) yes
C13 . C14 . C15 . 118.9(1) yes
C13 . C14 . H141 . 107.3(10) no
C15 . C14 . H141 . 106.7(10) no
C13 . C14 . H142 . 105.7(10) no
C15 . C14 . H142 . 108.1(10) no
H141 . C14 . H142 . 110.1(14) no
C14 . C15 . C16 . 118.43(11) yes
C14 . C15 . C28 . 123.14(11) yes
C16 . C15 . C28 . 118.29(11) yes
C15 . C16 . C17 . 122.80(12) yes
C15 . C16 . H161 . 117.6(10) no
C17 . C16 . H161 . 119.6(10) no
C16 . C17 . C18 . 116.92(11) yes
C16 . C17 . C57 . 120.96(12) yes
C18 . C17 . C57 . 122.12(12) yes
C17 . C18 . C19 . 122.36(12) yes
C17 . C18 . H181 . 120.0(10) no
C19 . C18 . H181 . 117.6(10) no
C18 . C19 . C20 . 118.69(11) yes
C18 . C19 . C28 . 118.78(11) yes
C20 . C19 . C28 . 122.46(11) yes
C19 . C20 . C21 . 118.8(1) yes
C19 . C20 . H201 . 107.4(10) no
C21 . C20 . H201 . 108.0(10) no
C19 . C20 . H202 . 107.5(10) no
C21 . C20 . H202 . 107.4(10) no
H201 . C20 . H202 . 107.4(15) no
C20 . C21 . C22 . 118.91(12) yes
C20 . C21 . C25 . 122.88(11) yes
C22 . C21 . C25 . 118.17(12) yes
C21 . C22 . C23 . 122.93(12) yes
C21 . C22 . H221 . 118.0(11) no
C23 . C22 . H221 . 119.1(11) no
C22 . C23 . C24 . 116.86(12) yes
C22 . C23 . C45 . 122.15(12) yes
C24 . C23 . C45 . 120.99(12) yes
C1 . C24 . C23 . 122.25(12) yes
C1 . C24 . H241 . 117.3(10) no
C23 . C24 . H241 . 120.4(10) no
O29 . C25 . C1 . 118.81(11) yes
O29 . C25 . C21 . 120.36(11) yes
C1 . C25 . C21 . 120.83(12) yes
O30 . C26 . C3 . 120.00(11) yes
O30 . C26 . C7 . 119.13(11) yes
C3 . C26 . C7 . 120.85(12) yes
O31 . C27 . C9 . 120.84(12) yes
O31 . C27 . C13 . 118.39(11) yes
C9 . C27 . C13 . 120.69(11) yes
O32 . C28 . C15 . 119.67(11) yes
O32 . C28 . C19 . 119.31(11) yes
C15 . C28 . C19 . 120.84(11) yes
O29 . C33 . C34 . 109.36(13) yes
O29 . C33 . H331 . 109.3(12) no
C34 . C33 . H331 . 111.5(12) no
O29 . C33 . H332 . 110.3(12) no
C34 . C33 . H332 . 107.5(12) no
H331 . C33 . H332 . 108.9(17) no
C33 . C34 . C35 . 110.64(16) yes
C33 . C34 . H341 . 108.0(14) no
C35 . C34 . H341 . 112.8(14) no
C33 . C34 . H342 . 109.5(14) no
C35 . C34 . H342 . 105.9(14) no
H341 . C34 . H342 . 110.0(20) no
C34 . C35 . H351 . 112.3(17) no
C34 . C35 . H352 . 109.0(18) no
H351 . C35 . H352 . 110.8(25) no
C34 . C35 . H353 . 106.8(16) no
H351 . C35 . H353 . 108.6(23) no
H352 . C35 . H353 . 109.3(24) no
O30 . C36 . C37 . 108.58(14) yes
O30 . C36 . H361 . 110.2(12) no
C37 . C36 . H361 . 111.3(12) no
O30 . C36 . H362 . 110.4(12) no
C37 . C36 . H362 . 111.1(12) no
H361 . C36 . H362 . 105.2(17) no
C36 . C37 . C38 . 112.59(18) yes
C36 . C37 . H371 . 107.8(14) no
C38 . C37 . H371 . 112.8(14) no
C36 . C37 . H372 . 110.6(13) no
C38 . C37 . H372 . 110.5(14) no
H371 . C37 . H372 . 102.1(20) no
C37 . C38 . H381 . 111.8(17) no
C37 . C38 . H382 . 106.3(16) no
H381 . C38 . H382 . 111.4(23) no
C37 . C38 . H383 . 110.4(18) no
H381 . C38 . H383 . 112.0(25) no
H382 . C38 . H383 . 104.7(26) no
O31 . C39 . C40 . 107.14(16) yes
O31 . C39 . H391 . 110.1(13) no
C40 . C39 . H391 . 111.0(13) no
O31 . C39 . H392 . 112.0(12) no
C40 . C39 . H392 . 110.9(12) no
H391 . C39 . H392 . 105.7(18) no
C39 . C40 . C41 . 112.9(2) yes
C39 . C40 . H401 . 119.6(16) no
C41 . C40 . H401 . 103.5(16) no
C39 . C40 . H402 . 110.3(15) no
C41 . C40 . H402 . 108.3(15) no
H401 . C40 . H402 . 101.2(22) no
C40 . C41 . H411 . 111.9(19) no
C40 . C41 . H412 . 110.0(20) no
H411 . C41 . H412 . 106.8(27) no
C40 . C41 . H413 . 104.5(19) no
H411 . C41 . H413 . 109.3(27) no
H412 . C41 . H413 . 114.4(29) no
O32 . C42 . C43 . 106.92(11) yes
O32 . C42 . H421 . 108.8(10) no
C43 . C42 . H421 . 112.0(10) no
O32 . C42 . H422 . 110.3(11) no
C43 . C42 . H422 . 111.9(11) no
H421 . C42 . H422 . 106.9(15) no
C42 . C43 . C44 . 112.12(13) yes
C42 . C43 . H431 . 110.0(11) no
C44 . C43 . H431 . 110.0(11) no
C42 . C43 . H432 . 108.9(11) no
C44 . C43 . H432 . 109.5(11) no
H431 . C43 . H432 . 106.2(15) no
C43 . C44 . H441 . 106.7(14) no
C43 . C44 . H442 . 109.7(13) no
H441 . C44 . H442 . 108.1(20) no
C43 . C44 . H443 . 110.4(14) no
H441 . C44 . H443 . 111.8(20) no
H442 . C44 . H443 . 110.0(20) no
C23 . C45 . C461 . 108.7(3) yes
C23 . C45 . C462 . 111.98(13) yes
C461 . C45 . C462 . 61.7(4) yes
C23 . C45 . C471 . 108.0(3) yes
C461 . C45 . C471 . 112.8(5) yes
C462 . C45 . C471 . 52.9(4) yes
C23 . C45 . C472 . 109.74(14) yes
C461 . C45 . C472 . 141.2(3) yes
C462 . C45 . C472 . 107.52(18) yes
C471 . C45 . C472 . 59.1(4) yes
C23 . C45 . C481 . 111.6(3) yes
C461 . C45 . C481 . 107.8(5) yes
C462 . C45 . C481 . 136.1(3) yes
C471 . C45 . C481 . 108.0(5) yes
C472 . C45 . C481 . 51.9(3) yes
C23 . C45 . C482 . 110.27(14) yes
C461 . C45 . C482 . 50.4(4) yes
C462 . C45 . C482 . 107.70(18) yes
C471 . C45 . C482 . 141.6(3) yes
C472 . C45 . C482 . 109.54(17) yes
C481 . C45 . C482 . 60.3(3) yes
C5 . C49 . C50 . 110.05(11) yes
C5 . C49 . C51 . 111.98(11) yes
C50 . C49 . C51 . 107.62(12) yes
C5 . C49 . C52 . 109.86(11) yes
C50 . C49 . C52 . 108.11(12) yes
C51 . C49 . C52 . 109.12(13) yes
C49 . C50 . H501 . 111.2(11) no
C49 . C50 . H502 . 111.1(12) no
H501 . C50 . H502 . 108.1(16) no
C49 . C50 . H503 . 110.4(12) no
H501 . C50 . H503 . 106.6(16) no
H502 . C50 . H503 . 109.3(16) no
C49 . C51 . H511 . 110.4(13) no
C49 . C51 . H512 . 111.6(14) no
H511 . C51 . H512 . 110.2(19) no
C49 . C51 . H513 . 108.4(14) no
H511 . C51 . H513 . 104.9(19) no
H512 . C51 . H513 . 111.1(20) no
C49 . C52 . H521 . 111.4(12) no
C49 . C52 . H522 . 108.7(13) no
H521 . C52 . H522 . 106.4(17) no
C49 . C52 . H523 . 111.8(12) no
H521 . C52 . H523 . 106.0(17) no
H522 . C52 . H523 . 112.3(17) no
C11 . C53 . C54 . 109.40(12) yes
C11 . C53 . C55 . 109.43(11) yes
C54 . C53 . C55 . 108.91(13) yes
C11 . C53 . C56 . 112.22(12) yes
C54 . C53 . C56 . 109.21(15) yes
C55 . C53 . C56 . 107.61(13) yes
C53 . C54 . H541 . 110.1(13) no
C53 . C54 . H542 . 111.2(14) no
H541 . C54 . H542 . 107.1(18) no
C53 . C54 . H543 . 108.3(13) no
H541 . C54 . H543 . 108.4(18) no
H542 . C54 . H543 . 111.7(19) no
C53 . C55 . H551 . 110.8(11) no
C53 . C55 . H552 . 110.1(12) no
H551 . C55 . H552 . 109.7(17) no
C53 . C55 . H553 . 110.9(12) no
H551 . C55 . H553 . 107.1(16) no
H552 . C55 . H553 . 108.3(16) no
C53 . C56 . H561 . 109.3(14) no
C53 . C56 . H562 . 108.0(14) no
H561 . C56 . H562 . 110.7(20) no
C53 . C56 . H563 . 111.2(14) no
H561 . C56 . H563 . 105.9(20) no
H562 . C56 . H563 . 111.6(20) no
C17 . C57 . C581 . 109.5(2) yes
C17 . C57 . C582 . 108.85(15) yes
C581 . C57 . C582 . 52.3(3) yes
C17 . C57 . C591 . 116.5(2) yes
C581 . C57 . C591 . 104.0(4) yes
C582 . C57 . C591 . 57.2(4) yes
C17 . C57 . C592 . 107.71(14) yes
C581 . C57 . C592 . 142.5(2) yes
C582 . C57 . C592 . 110.25(19) yes
C591 . C57 . C592 . 53.6(3) yes
C17 . C57 . C601 . 112.2(2) yes
C581 . C57 . C601 . 105.5(4) yes
C582 . C57 . C601 . 138.3(3) yes
C591 . C57 . C601 . 108.4(4) yes
C592 . C57 . C601 . 63.7(3) yes
C17 . C57 . C602 . 111.79(15) yes
C581 . C57 . C602 . 62.2(3) yes
C582 . C57 . C602 . 110.7(2) yes
C591 . C57 . C602 . 131.5(2) yes
C592 . C57 . C602 . 107.5(2) yes
C601 . C57 . C602 . 45.9(3) yes
C45 . C461 . C462 . 60.9(3) yes
C45 . C461 . C482 . 65.7(4) yes
C462 . C461 . C482 . 120.7(5) yes
C45 . C461 . H4611 . 109.8(3) no
C462 . C461 . H4611 . 86.7(2) no
C482 . C461 . H4611 . 88.6(3) no
C45 . C461 . H4612 . 108.5(4) no
C462 . C461 . H4612 . 64.7(3) no
C482 . C461 . H4612 . 161.7(3) no
H4611 . C461 . H4612 . 109.476 no
C45 . C461 . H4613 . 110.1(4) no
C462 . C461 . H4613 . 163.8(2) no
C482 . C461 . H4613 . 60.1(4) no
H4611 . C461 . H4613 . 109.476 no
H4612 . C461 . H4613 . 109.476 no
C45 . C461 . H4822 . 102.7(6) no
C462 . C461 . H4822 . 163.0(6) no
C482 . C461 . H4822 . 48.1(4) no
H4611 . C461 . H4822 . 104.2(3) no
H4612 . C461 . H4822 . 121.6(4) no
H4613 . C461 . H4822 . 12.2(4) no
C45 . C462 . C461 . 57.4(3) yes
C45 . C462 . C471 . 62.1(3) yes
C461 . C462 . C471 . 117.5(5) yes
C45 . C462 . H4621 . 109.3(1) no
C461 . C462 . H4621 . 92.2(2) no
C471 . C462 . H4621 . 93.5(3) no
C45 . C462 . H4622 . 109.46(13) no
C461 . C462 . H4622 . 157.9(2) no
C471 . C462 . H4622 . 59.0(3) no
H4621 . C462 . H4622 . 109.476 no
C45 . C462 . H4623 . 109.64(13) no
C461 . C462 . H4623 . 64.8(3) no
C471 . C462 . H4623 . 157.0(3) no
H4621 . C462 . H4623 . 109.476 no
H4622 . C462 . H4623 . 109.476 no
C45 . C462 . H4712 . 94.3(4) no
C461 . C462 . H4712 . 148.4(4) no
C471 . C462 . H4712 . 44.3(3) no
H4621 . C462 . H4712 . 112.1(3) no
H4622 . C462 . H4712 . 15.9(4) no
H4623 . C462 . H4712 . 120.7(4) no
C45 . C471 . C462 . 64.9(3) yes
C45 . C471 . C472 . 60.8(3) yes
C462 . C471 . C472 . 119.8(5) yes
C45 . C471 . H4622 . 100.8(5) no
C462 . C471 . H4622 . 45.1(3) no
C472 . C471 . H4622 . 161.5(6) no
C45 . C471 . H4711 . 109.7(2) no
C462 . C471 . H4711 . 85.9(3) no
C472 . C471 . H4711 . 89.3(2) no
H4622 . C471 . H4711 . 98.8(3) no
C45 . C471 . H4712 . 109.6(3) no
C462 . C471 . H4712 . 62.4(3) no
C472 . C471 . H4712 . 161.2(2) no
H4622 . C471 . H4712 . 18.4(4) no
H4711 . C471 . H4712 . 109.476 no
C45 . C471 . H4713 . 109.0(3) no
C462 . C471 . H4713 . 164.6(3) no
C472 . C471 . H4713 . 63.2(3) no
H4622 . C471 . H4713 . 127.9(4) no
H4711 . C471 . H4713 . 109.476 no
H4712 . C471 . H4713 . 109.476 no
C45 . C472 . C471 . 60.1(3) yes
C45 . C472 . C481 . 65.4(3) yes
C471 . C472 . C481 . 121.5(4) yes
C45 . C472 . H4721 . 109.29(11) no
C471 . C472 . H4721 . 91.4(2) no
C481 . C472 . H4721 . 87.5(3) no
C45 . C472 . H4722 . 109.80(12) no
C471 . C472 . H4722 . 62.9(3) no
C481 . C472 . H4722 . 162.8(3) no
H4721 . C472 . H4722 . 109.476 no
C45 . C472 . H4723 . 109.31(12) no
C471 . C472 . H4723 . 159.1(2) no
C481 . C472 . H4723 . 60.0(3) no
H4721 . C472 . H4723 . 109.476 no
H4722 . C472 . H4723 . 109.476 no
C45 . C472 . H4812 . 100.5(4) no
C471 . C472 . H4812 . 159.4(4) no
C481 . C472 . H4812 . 45.2(3) no
H4721 . C472 . H4812 . 102.3(3) no
H4722 . C472 . H4812 . 124.6(4) no
H4723 . C472 . H4812 . 15.1(4) no
C45 . C481 . C472 . 62.7(3) yes
C45 . C481 . C482 . 58.6(3) yes
C472 . C481 . C482 . 118.1(5) yes
C45 . C481 . H4723 . 96.4(5) no
C472 . C481 . H4723 . 45.4(3) no
C482 . C481 . H4723 . 152.8(5) no
C45 . C481 . H4811 . 109.4(2) no
C472 . C481 . H4811 . 91.4(3) no
C482 . C481 . H4811 . 90.6(2) no
H4723 . C481 . H4811 . 109.1(3) no
C45 . C481 . H4812 . 110.3(3) no
C472 . C481 . H4812 . 60.9(3) no
C482 . C481 . H4812 . 159.8(2) no
H4723 . C481 . H4812 . 15.9(4) no
H4811 . C481 . H4812 . 109.476 no
C45 . C481 . H4813 . 108.7(3) no
C472 . C481 . H4813 . 159.1(3) no
C482 . C481 . H4813 . 63.8(3) no
H4723 . C481 . H4813 . 122.7(4) no
H4811 . C481 . H4813 . 109.476 no
H4812 . C481 . H4813 . 109.476 no
C45 . C482 . C461 . 63.9(3) yes
C45 . C482 . C481 . 61.2(3) yes
C461 . C482 . C481 . 121.2(5) yes
C45 . C482 . H4613 . 99.5(5) no
C461 . C482 . H4613 . 47.7(4) no
C481 . C482 . H4613 . 158.1(5) no
C45 . C482 . H4821 . 109.73(11) no
C461 . C482 . H4821 . 91.7(3) no
C481 . C482 . H4821 . 88.1(2) no
H4613 . C482 . H4821 . 109.2(3) no
C45 . C482 . H4822 . 109.14(12) no
C461 . C482 . H4822 . 58.5(4) no
C481 . C482 . H4822 . 162.3(2) no
H4613 . C482 . H4822 . 11.0(5) no
H4821 . C482 . H4822 . 109.476 no
C45 . C482 . H4823 . 109.53(12) no
C461 . C482 . H4823 . 158.6(3) no
C481 . C482 . H4823 . 64.3(3) no
H4613 . C482 . H4823 . 118.8(5) no
H4821 . C482 . H4823 . 109.476 no
H4822 . C482 . H4823 . 109.476 no
C57 . C581 . C582 . 59.8(3) yes
C57 . C581 . C602 . 55.6(2) yes
C582 . C581 . C602 . 111.5(4) yes
C57 . C581 . H5811 . 109.0(2) no
C582 . C581 . H5811 . 91.8(2) no
C602 . C581 . H5811 . 89.0(2) no
C57 . C581 . H5812 . 109.8(3) no
C582 . C581 . H5812 . 158.7(2) no
C602 . C581 . H5812 . 68.9(3) no
H5811 . C581 . H5812 . 109.476 no
C57 . C581 . H5813 . 109.6(3) no
C582 . C581 . H5813 . 62.4(3) no
C602 . C581 . H5813 . 160.2(2) no
H5811 . C581 . H5813 . 109.476 no
H5812 . C581 . H5813 . 109.476 no
C57 . C581 . H5823 . 93.9(4) no
C582 . C581 . H5823 . 45.2(3) no
C602 . C581 . H5823 . 148.8(5) no
H5811 . C581 . H5823 . 109.1(3) no
H5812 . C581 . H5823 . 124.0(3) no
H5813 . C581 . H5823 . 17.6(3) no
C57 . C582 . C581 . 67.9(3) yes
C57 . C582 . C591 . 62.1(3) yes
C581 . C582 . C591 . 122.1(4) yes
C57 . C582 . H5813 . 102.0(4) no
C581 . C582 . H5813 . 44.1(3) no
C591 . C582 . H5813 . 164.0(5) no
C57 . C582 . H5821 . 109.35(11) no
C581 . C582 . H5821 . 88.2(2) no
C591 . C582 . H5821 . 82.4(2) no
H5813 . C582 . H5821 . 102.7(3) no
C57 . C582 . H5822 . 109.97(13) no
C581 . C582 . H5822 . 161.3(2) no
C591 . C582 . H5822 . 68.3(3) no
H5813 . C582 . H5822 . 122.6(3) no
H5821 . C582 . H5822 . 109.476 no
C57 . C582 . H5823 . 109.09(14) no
C581 . C582 . H5823 . 56.7(3) no
C591 . C582 . H5823 . 167.6(2) no
H5813 . C582 . H5823 . 13.1(3) no
H5821 . C582 . H5823 . 109.476 no
C57 . C582 . H5913 . 96.2(4) no
C581 . C582 . H5913 . 163.6(5) no
C591 . C582 . H5913 . 42.3(3) no
H5813 . C582 . H5913 . 150.0(5) no
H5821 . C582 . H5913 . 93.3(2) no
H5822 . C582 . H5823 . 109.476 no
H5822 . C582 . H5913 . 27.5(3) no
H5823 . C582 . H5913 . 136.9(3) no
C57 . C591 . C582 . 60.7(3) yes
C57 . C591 . C592 . 64.1(3) yes
C582 . C591 . C592 . 124.1(4) yes
C57 . C591 . H5911 . 109.8(2) no
C582 . C591 . H5911 . 94.5(2) no
C592 . C591 . H5911 . 95.8(2) no
C57 . C591 . H5912 . 109.2(3) no
C582 . C591 . H5912 . 156.1(2) no
C592 . C591 . H5912 . 55.4(3) no
H5911 . C591 . H5912 . 109.476 no
C57 . C591 . H5913 . 109.4(3) no
C582 . C591 . H5913 . 60.0(3) no
C592 . C591 . H5913 . 154.3(2) no
H5911 . C591 . H5913 . 109.476 no
H5912 . C591 . H5913 . 109.476 no
C57 . C592 . C591 . 62.3(3) yes
C57 . C592 . C601 . 57.2(2) yes
C591 . C592 . C601 . 110.1(4) yes
C57 . C592 . H5912 . 99.1(4) no
C591 . C592 . H5912 . 45.1(3) no
C601 . C592 . H5912 . 154.6(5) no
C57 . C592 . H5921 . 109.60(11) no
C591 . C592 . H5921 . 82.3(2) no
C601 . C592 . H5921 . 87.6(2) no
H5912 . C592 . H5921 . 92.8(3) no
C57 . C592 . H5922 . 109.36(12) no
C591 . C592 . H5922 . 167.9(2) no
C601 . C592 . H5922 . 68.5(2) no
H5912 . C592 . H5922 . 134.2(4) no
H5921 . C592 . H5922 . 109.476 no
C57 . C592 . H5923 . 109.44(12) no
C591 . C592 . H5923 . 67.9(3) no
C601 . C592 . H5923 . 161.9(2) no
H5912 . C592 . H5923 . 25.2(4) no
H5921 . C592 . H5923 . 109.476 no
H5922 . C592 . H5923 . 109.476 no
C57 . C601 . C592 . 59.1(3) yes
C57 . C601 . C602 . 66.4(3) yes
C592 . C601 . C602 . 122.5(5) yes
C57 . C601 . H6011 . 109.9(2) no
C592 . C601 . H6011 . 92.2(2) no
C602 . C601 . H6011 . 89.9(3) no
C57 . C601 . H6012 . 109.7(3) no
C592 . C601 . H6012 . 63.6(2) no
C602 . C601 . H6012 . 159.9(3) no
H6011 . C601 . H6012 . 109.476 no
C57 . C601 . H6013 . 108.9(3) no
C592 . C601 . H6013 . 158.1(2) no
C602 . C601 . H6013 . 57.1(4) no
H6011 . C601 . H6013 . 109.476 no
H6012 . C601 . H6013 . 109.476 no
C57 . C601 . H6022 . 104.9(5) no
C592 . C601 . H6022 . 156.9(5) no
C602 . C601 . H6022 . 52.8(4) no
H6011 . C601 . H6022 . 109.6(3) no
H6012 . C601 . H6022 . 113.2(4) no
H6013 . C601 . H6022 . 4.4(4) no
C57 . C602 . C581 . 62.2(3) yes
C57 . C602 . C601 . 67.7(3) yes
C581 . C602 . C601 . 125.7(5) yes
C57 . C602 . H6013 . 106.7(4) no
C581 . C602 . H6013 . 162.5(4) no
C601 . C602 . H6013 . 52.7(3) no
C57 . C602 . H6021 . 109.91(11) no
C581 . C602 . H6021 . 89.9(2) no
C601 . C602 . H6021 . 88.5(3) no
H6013 . C602 . H6021 . 107.1(3) no
C57 . C602 . H6022 . 108.79(15) no
C581 . C602 . H6022 . 160.7(2) no
C601 . C602 . H6022 . 56.9(4) no
H6013 . C602 . H6022 . 4.3(4) no
H6021 . C602 . H6022 . 109.476 no
C57 . C602 . H6023 . 109.69(15) no
C581 . C602 . H6023 . 62.3(3) no
C601 . C602 . H6023 . 161.1(3) no
H6013 . C602 . H6023 . 113.8(4) no
H6021 . C602 . H6023 . 109.476 no
H6022 . C602 . H6023 . 109.476 no
C461 . H4612 . H4623 . 114.7(7) no
C461 . H4613 . C482 . 72.2(5) no
C461 . H4613 . H4822 . 116.2(17) no
C482 . H4613 . H4822 . 45.1(14) no
C462 . H4622 . C471 . 75.9(4) no
C462 . H4622 . H4712 . 122.4(11) no
C471 . H4622 . H4712 . 50.4(10) no
C462 . H4623 . H4612 . 114.5(7) no
C462 . H4712 . C471 . 73.2(4) no
C462 . H4712 . H4622 . 41.7(8) no
C471 . H4712 . H4622 . 111.2(11) no
C471 . H4713 . H4722 . 116.4(8) no
C472 . H4722 . H4713 . 117.2(8) no
C472 . H4723 . C481 . 74.6(4) no
C472 . H4723 . H4812 . 120.4(11) no
C481 . H4723 . H4812 . 47.1(10) no
C472 . H4812 . C481 . 73.8(4) no
C472 . H4812 . H4723 . 44.4(9) no
C481 . H4812 . H4723 . 117.0(11) no
C481 . H4813 . H4823 . 116.4(7) no
C461 . H4822 . C482 . 73.5(4) no
C461 . H4822 . H4613 . 51.6(17) no
C482 . H4822 . H4613 . 123.9(17) no
C482 . H4823 . H4813 . 115.2(7) no
C581 . H5812 . H6023 . 107.6(6) no
C581 . H5813 . C582 . 73.5(3) no
C581 . H5813 . H5823 . 109.1(10) no
C582 . H5813 . H5823 . 37.0(8) no
C582 . H5822 . H5913 . 103.5(6) no
C581 . H5823 . C582 . 78.1(3) no
C581 . H5823 . H5813 . 53.3(9) no
C582 . H5823 . H5813 . 129.8(10) no
C591 . H5912 . C592 . 79.6(4) no
C591 . H5912 . H5923 . 129.9(8) no
C592 . H5912 . H5923 . 58.8(7) no
C582 . H5913 . C591 . 77.7(4) no
C582 . H5913 . H5822 . 49.0(5) no
C591 . H5913 . H5822 . 122.8(7) no
C592 . H5922 . H6012 . 108.8(5) no
C592 . H5923 . H5912 . 96.0(8) no
C601 . H6012 . H5922 . 118.5(5) no
C601 . H6013 . C602 . 70.2(4) no
C601 . H6013 . H6022 . 120.5(45) no
C602 . H6013 . H6022 . 52.7(41) no
C601 . H6022 . C602 . 70.3(4) no
C601 . H6022 . H6013 . 55.0(43) no
C602 . H6022 . H6013 . 123.0(44) no
C602 . H6023 . H5812 . 121.2(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O29 . C25 . 1.3845(16) yes
O29 . C33 . 1.4263(19) yes
O30 . C26 . 1.3848(16) yes
O30 . C36 . 1.4246(18) yes
O31 . C27 . 1.3808(15) yes
O31 . C39 . 1.420(2) yes
O32 . C28 . 1.3824(14) yes
O32 . C42 . 1.4218(17) yes
C1 . C2 . 1.5133(18) yes
C1 . C24 . 1.3922(19) yes
C1 . C25 . 1.3958(18) yes
C2 . C3 . 1.5194(18) yes
C2 . H21 . 1.011(19) no
C2 . H22 . 0.981(19) no
C3 . C4 . 1.3878(19) yes
C3 . C26 . 1.4000(18) yes
C4 . C5 . 1.4018(18) yes
C4 . H41 . 0.990(18) no
C5 . C6 . 1.3881(18) yes
C5 . C49 . 1.5316(18) yes
C6 . C7 . 1.3971(18) yes
C6 . H61 . 0.968(18) no
C7 . C8 . 1.5173(17) yes
C7 . C26 . 1.3892(18) yes
C8 . C9 . 1.5186(18) yes
C8 . H81 . 0.952(19) no
C8 . H82 . 0.956(19) no
C9 . C10 . 1.3926(18) yes
C9 . C27 . 1.4004(18) yes
C10 . C11 . 1.3959(18) yes
C10 . H101 . 0.998(18) no
C11 . C12 . 1.3950(18) yes
C11 . C53 . 1.5408(17) yes
C12 . C13 . 1.3902(18) yes
C12 . H121 . 0.947(18) no
C13 . C14 . 1.5160(17) yes
C13 . C27 . 1.3958(18) yes
C14 . C15 . 1.5210(17) yes
C14 . H141 . 1.031(18) no
C14 . H142 . 0.976(18) no
C15 . C16 . 1.3915(17) yes
C15 . C28 . 1.4009(17) yes
C16 . C17 . 1.3976(18) yes
C16 . H161 . 0.981(18) no
C17 . C18 . 1.3944(19) yes
C17 . C57 . 1.5313(18) yes
C18 . C19 . 1.3955(18) yes
C18 . H181 . 0.967(18) no
C19 . C20 . 1.5172(17) yes
C19 . C28 . 1.3936(18) yes
C20 . C21 . 1.5213(18) yes
C20 . H201 . 0.972(18) no
C20 . H202 . 0.978(18) no
C21 . C22 . 1.3934(18) yes
C21 . C25 . 1.3979(19) yes
C22 . C23 . 1.3943(18) yes
C22 . H221 . 0.956(18) no
C23 . C24 . 1.3983(19) yes
C23 . C45 . 1.5320(18) yes
C24 . H241 . 1.000(18) no
C33 . C34 . 1.490(2) yes
C33 . H331 . 1.01(2) no
C33 . H332 . 0.99(2) no
C34 . C35 . 1.529(3) yes
C34 . H341 . 1.00(3) no
C34 . H342 . 0.98(2) no
C35 . H351 . 0.99(3) no
C35 . H352 . 0.96(3) no
C35 . H353 . 1.08(3) no
C36 . C37 . 1.497(2) yes
C36 . H361 . 1.00(2) no
C36 . H362 . 0.98(2) no
C37 . C38 . 1.513(3) yes
C37 . H371 . 0.97(3) no
C37 . H372 . 1.00(3) no
C38 . H381 . 1.03(3) no
C38 . H382 . 1.08(3) no
C38 . H383 . 0.98(3) no
C39 . C40 . 1.510(3) yes
C39 . H391 . 0.96(2) no
C39 . H392 . 1.03(2) no
C40 . C41 . 1.505(4) yes
C40 . H401 . 0.98(3) no
C40 . H402 . 1.04(3) no
C41 . H411 . 1.05(4) no
C41 . H412 . 1.00(4) no
C41 . H413 . 1.04(4) no
C42 . C43 . 1.5094(18) yes
C42 . H421 . 1.004(19) no
C42 . H422 . 0.951(19) no
C43 . C44 . 1.521(2) yes
C43 . H431 . 1.00(2) no
C43 . H432 . 0.97(2) no
C44 . H441 . 0.95(2) no
C44 . H442 . 0.99(3) no
C44 . H443 . 0.98(2) no
C45 . C461 . 1.501(7) yes
C45 . C462 . 1.555(3) yes
C45 . C471 . 1.517(6) yes
C45 . C472 . 1.528(3) yes
C45 . C481 . 1.564(6) yes
C45 . C482 . 1.524(3) yes
C49 . C50 . 1.5410(19) yes
C49 . C51 . 1.528(2) yes
C49 . C52 . 1.536(2) yes
C50 . H501 . 1.00(2) no
C50 . H502 . 0.96(2) no
C50 . H503 . 0.99(2) no
C51 . H511 . 1.00(2) no
C51 . H512 . 0.98(3) no
C51 . H513 . 0.99(3) no
C52 . H521 . 0.98(2) no
C52 . H522 . 0.96(2) no
C52 . H523 . 1.03(2) no
C53 . C54 . 1.532(2) yes
C53 . C55 . 1.535(2) yes
C53 . C56 . 1.530(2) yes
C54 . H541 . 1.02(2) no
C54 . H542 . 0.98(2) no
C54 . H543 . 1.00(2) no
C55 . H551 . 1.03(2) no
C55 . H552 . 0.98(2) no
C55 . H553 . 0.99(2) no
C56 . H561 . 0.98(3) no
C56 . H562 . 1.05(3) no
C56 . H563 . 1.03(3) no
C57 . C581 . 1.616(6) yes
C57 . C582 . 1.507(3) yes
C57 . C591 . 1.527(6) yes
C57 . C592 . 1.553(3) yes
C57 . C601 . 1.522(6) yes
C57 . C602 . 1.508(3) yes
C461 . C462 . 1.57(1) yes
C461 . C482 . 1.288(11) yes
C461 . H4611 . 1.000 no
C461 . H4612 . 1.000 no
C461 . H4613 . 1.000 no
C461 . H4822 . 1.145(11) no
C462 . C471 . 1.370(9) yes
C462 . H4621 . 1.000 no
C462 . H4622 . 1.000 no
C462 . H4623 . 1.000 no
C462 . H4712 . 1.268(8) no
C471 . C472 . 1.503(9) yes
C471 . H4622 . 1.211(9) no
C471 . H4711 . 1.000 no
C471 . H4712 . 1.000 no
C471 . H4713 . 1.000 no
C472 . C481 . 1.353(9) yes
C472 . H4721 . 1.000 no
C472 . H4722 . 1.000 no
C472 . H4723 . 1.000 no
C472 . H4812 . 1.231(8) no
C481 . C482 . 1.551(8) yes
C481 . H4723 . 1.215(9) no
C481 . H4811 . 1.000 no
C481 . H4812 . 1.000 no
C481 . H4813 . 1.000 no
C482 . H4613 . 1.173(8) no
C482 . H4821 . 1.000 no
C482 . H4822 . 1.000 no
C482 . H4823 . 1.000 no
C581 . C582 . 1.379(8) yes
C581 . C602 . 1.616(8) yes
C581 . H5811 . 1.000 no
C581 . H5812 . 1.000 no
C581 . H5813 . 1.000 no
C581 . H5823 . 1.178(8) no
C582 . C591 . 1.452(9) yes
C582 . H5813 . 1.275(7) no
C582 . H5821 . 1.000 no
C582 . H5822 . 1.000 no
C582 . H5823 . 1.000 no
C582 . H5913 . 1.288(7) no
C591 . C592 . 1.389(9) yes
C591 . H5911 . 1.000 no
C591 . H5912 . 1.000 no
C591 . H5913 . 1.000 no
C592 . C601 . 1.624(8) yes
C592 . H5912 . 1.163(7) no
C592 . H5921 . 1.000 no
C592 . H5922 . 1.000 no
C592 . H5923 . 1.000 no
C601 . C602 . 1.182(8) yes
C601 . H6011 . 1.000 no
C601 . H6012 . 1.000 no
C601 . H6013 . 1.000 no
C601 . H6022 . 1.051(8) no
C602 . H6013 . 1.054(7) no
C602 . H6021 . 1.000 no
C602 . H6022 . 1.000 no
C602 . H6023 . 1.000 no
H4612 . H4623 . 0.72(1) no
H4613 . H4822 . 0.270(11) no
H4622 . H4712 . 0.410(9) no
H4713 . H4722 . 0.598(9) no
H4723 . H4812 . 0.373(9) no
H4813 . H4823 . 0.677(8) no
H5812 . H6023 . 0.793(7) no
H5813 . H5823 . 0.377(8) no
H5822 . H5913 . 0.611(8) no
H5912 . H5923 . 0.497(8) no
H5922 . H6012 . 0.815(8) no
H6013 . H6022 . 0.095(7) no
