#------------------------------------------------------------------------------
#$Date: 2019-10-05 06:58:37 +0300 (Sat, 05 Oct 2019) $
#$Revision: 219108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021785
loop_
_publ_author_name
'Gupta, Sakuntala'
'Choudhury, Tanmay'
'Dmochowska, Ewelina'
'Kula, Przemyslaw'
'Borbone, Fabio'
'Centore, Roberto'
_publ_section_title
;
Crystal structure and mesogenic behaviour of a new fluorene derivative:
9,9-dimethyl-2,7-bis(4-pentylphenyl)-9H-fluorene
;
_journal_coeditor_code YP3194
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619013007
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac 'C37 H42'
_chemical_formula_moiety 'C37 H42'
_chemical_formula_sum 'C37 H42'
_chemical_formula_weight 486.70
_chemical_melting_point 398
_chemical_name_systematic
;
9,9-Bimethyl-2,7-bis(4-pentylphenyl)-9H-fluorene
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_Hall 'P 2c -2n'
_space_group_name_H-M_alt 'P n a 21'
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 24.3720(11)
_cell_length_b 31.382(7)
_cell_length_c 7.543(7)
_cell_measurement_reflns_used 275
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 23.743
_cell_measurement_theta_min 3.494
_cell_volume 5769(6)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg et al., 2000)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
EvalCCD (Duisenberg et al., 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PARST97 (Nardelli, 1983,
1995)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature 173(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0458
_diffrn_reflns_av_unetI/netI 0.0533
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_k_max 40
_diffrn_reflns_limit_k_min -40
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 45371
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.499
_diffrn_reflns_theta_min 2.119
_exptl_absorpt_coefficient_mu 0.063
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.965
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker--Nonius, 2002)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.121
_exptl_crystal_description prism
_exptl_crystal_F_000 2112
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.400
_exptl_crystal_size_min 0.300
_refine_diff_density_max 0.280
_refine_diff_density_min -0.309
_refine_ls_abs_structure_details
;
Flack x determined using 3372 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
The reliability of the determination of the absolute structure is
poor, owing to the absence of heavy atoms (only C and H present)
;
_refine_ls_abs_structure_Flack -2.0(10)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 675
_refine_ls_number_reflns 13032
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.048
_refine_ls_R_factor_all 0.0878
_refine_ls_R_factor_gt 0.0546
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+1.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1253
_refine_ls_wR_factor_ref 0.1407
_reflns_number_gt 9507
_reflns_number_total 13032
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yp3194sup1.cif
_cod_data_source_block I
_cod_database_code 2021785
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.975
_shelx_estimated_absorpt_t_max 0.981
_shelx_hkl_file
;
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-31 -4 -1 -10.18 8.29 1
-31 -4 0 -7.18 7.29 1
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-31 -3 0 -0.44 7.51 1
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-30 -3 -2 40.20 8.88 1
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-30 -2 -1 62.88 9.20 1
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-30 -2 2 11.36 6.81 1
-30 -1 -3 30.80 9.44 1
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-30 -1 -1 35.64 8.36 1
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-30 -1 2 37.21 7.56 1
-30 0 -3 42.77 10.20 1
-30 0 -2 12.60 7.95 1
-30 0 -1 24.90 7.78 1
-30 0 0 4.45 6.84 1
-30 0 1 28.09 7.53 1
-30 0 2 12.89 6.82 1
-30 0 3 31.81 7.56 1
-30 1 -3 31.47 9.76 1
-30 1 -2 43.96 8.62 1
-30 1 -1 13.84 7.37 1
-30 1 0 22.47 7.77 1
-30 1 1 28.30 7.55 1
-30 1 2 38.19 7.79 1
-30 1 3 42.51 7.95 1
-30 2 -2 8.88 7.75 1
-30 2 3 21.81 7.10 1
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-29 -13 0 16.24 7.33 1
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-29 -6 -3 7.67 8.20 1
-29 -6 -2 9.18 7.45 1
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-27 -10 -3 -1.44 7.73 1
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-27 -10 -1 20.98 6.50 1
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-27 -5 1 -2.19 5.65 1
-27 -5 2 33.41 6.94 1
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;
_shelx_hkl_checksum 6608
_shelx_res_file
;
TITL Compound X
shelx.res
created by SHELXL-2016/6 at 16:56:44 on 15-Feb-2019
CELL 0.71073 24.3720 31.3820 7.5430 90.000 90.000 90.000
ZERR 8.00 0.0011 0.0066 0.0072 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM 1/2 - X, 1/2 + Y, 1/2 + Z
SYMM 1/2 + X, 1/2 - Y, Z
SFAC C H
DISP C 0.0033 0.0016
DISP H 0 0
UNIT 296 336
MERG 2
FMAP 2
ACTA
BOND
BOND $H
CONF
SIZE 0.4 0.4 0.3
LIST 4
L.S. 8
TEMP -100.00
WGHT 0.068200 1.183900
FVAR 0.41061
C1A 1 -0.448675 -0.569698 -0.372943 11.00000 0.07740 0.04033 =
0.11235 -0.00250 0.01096 0.00178
AFIX 137
H1AA 2 -0.434389 -0.573372 -0.493423 11.00000 -1.50000
H1AB 2 -0.488830 -0.571237 -0.375139 11.00000 -1.50000
H1AC 2 -0.434218 -0.592298 -0.296414 11.00000 -1.50000
AFIX 0
C2A 1 -0.431360 -0.527497 -0.302928 11.00000 0.06589 0.06400 =
0.09103 -0.00702 0.00591 -0.00169
AFIX 23
H2AA 2 -0.439936 -0.526475 -0.174709 11.00000 -1.20000
H2AB 2 -0.391044 -0.525086 -0.315432 11.00000 -1.20000
AFIX 0
C3A 1 -0.456503 -0.490798 -0.387853 11.00000 0.07941 0.03289 =
0.07029 -0.00603 -0.00088 -0.00680
AFIX 23
H3AA 2 -0.496763 -0.494961 -0.385887 11.00000 -1.20000
H3AB 2 -0.445012 -0.490669 -0.513738 11.00000 -1.20000
AFIX 0
C4A 1 -0.444308 -0.446886 -0.310803 11.00000 0.07794 0.04169 =
0.06621 -0.00148 -0.00772 -0.00798
AFIX 23
H4AA 2 -0.458049 -0.446073 -0.187339 11.00000 -1.20000
H4AB 2 -0.404011 -0.443066 -0.306293 11.00000 -1.20000
AFIX 0
C5A 1 -0.467498 -0.411752 -0.405411 11.00000 0.11888 0.03078 =
0.06104 -0.00113 -0.01504 -0.00137
AFIX 23
H5AA 2 -0.507377 -0.417116 -0.416604 11.00000 -1.20000
H5AB 2 -0.452061 -0.412237 -0.526795 11.00000 -1.20000
AFIX 0
C6A 1 -0.460381 -0.366563 -0.333479 11.00000 0.07943 0.02448 =
0.04405 0.00107 -0.00632 -0.00078
C7A 1 -0.502929 -0.337827 -0.355886 11.00000 0.05738 0.03219 =
0.05412 -0.00179 -0.01602 -0.00778
AFIX 43
H7A 2 -0.536227 -0.347247 -0.408335 11.00000 -1.20000
AFIX 0
C8A 1 -0.498126 -0.295780 -0.303800 11.00000 0.04303 0.02954 =
0.04780 0.00162 -0.00808 0.00094
AFIX 43
H8A 2 -0.528240 -0.276997 -0.320765 11.00000 -1.20000
AFIX 0
C9A 1 -0.449890 -0.280242 -0.226608 11.00000 0.03449 0.02500 =
0.02994 0.00372 -0.00304 0.00193
C10A 1 -0.407369 -0.309423 -0.199314 11.00000 0.04453 0.03180 =
0.03693 0.00298 -0.00504 0.00490
AFIX 43
H10A 2 -0.374508 -0.300392 -0.142951 11.00000 -1.20000
AFIX 0
C11A 1 -0.412729 -0.351504 -0.253854 11.00000 0.06000 0.03068 =
0.04568 0.00477 -0.00028 0.01342
AFIX 43
H11A 2 -0.382938 -0.370559 -0.236210 11.00000 -1.20000
AFIX 0
C12A 1 -0.444355 -0.234569 -0.178185 11.00000 0.02488 0.02991 =
0.02816 0.00352 -0.00209 0.00114
C13A 1 -0.466286 -0.202769 -0.290049 11.00000 0.02418 0.02731 =
0.02736 0.00050 -0.00319 0.00125
AFIX 43
H13A 2 -0.486269 -0.210566 -0.393204 11.00000 -1.20000
AFIX 0
C14A 1 -0.458592 -0.160248 -0.249007 11.00000 0.02119 0.02797 =
0.02360 0.00233 -0.00168 0.00244
C15A 1 -0.429765 -0.148286 -0.095191 11.00000 0.02173 0.02548 =
0.02398 0.00121 0.00113 0.00074
C16A 1 -0.409211 -0.179442 0.017477 11.00000 0.02668 0.03149 =
0.02433 0.00244 -0.00490 0.00162
AFIX 43
H16A 2 -0.390485 -0.171656 0.123078 11.00000 -1.20000
AFIX 0
C17A 1 -0.416315 -0.222052 -0.025819 11.00000 0.02772 0.03101 =
0.03061 0.00482 -0.00255 0.00436
AFIX 43
H17A 2 -0.401665 -0.243278 0.050486 11.00000 -1.20000
AFIX 0
C18A 1 -0.475369 -0.121266 -0.356899 11.00000 0.02358 0.02549 =
0.02363 -0.00138 -0.00353 0.00089
C19A 1 -0.452040 -0.123045 -0.546142 11.00000 0.02958 0.02853 =
0.02718 -0.00163 -0.00464 0.00156
AFIX 137
H19A 2 -0.411998 -0.125596 -0.540840 11.00000 -1.50000
H19B 2 -0.461933 -0.096925 -0.609772 11.00000 -1.50000
H19C 2 -0.467319 -0.147748 -0.608433 11.00000 -1.50000
AFIX 0
C20A 1 -0.538128 -0.115805 -0.364629 11.00000 0.02603 0.03468 =
0.02995 0.00138 -0.00790 0.00345
AFIX 137
H20A 2 -0.554491 -0.140523 -0.423866 11.00000 -1.50000
H20B 2 -0.547101 -0.089881 -0.431006 11.00000 -1.50000
H20C 2 -0.552721 -0.113538 -0.243935 11.00000 -1.50000
AFIX 0
C21A 1 -0.448936 -0.085536 -0.249075 11.00000 0.01918 0.02680 =
0.02300 -0.00294 -0.00139 0.00216
C22A 1 -0.445878 -0.042632 -0.289373 11.00000 0.02556 0.02684 =
0.02431 -0.00092 -0.00016 0.00240
AFIX 43
H22A 2 -0.463076 -0.032037 -0.393448 11.00000 -1.20000
AFIX 0
C23A 1 -0.417329 -0.014589 -0.176514 11.00000 0.02247 0.02614 =
0.02549 -0.00408 0.00095 0.00165
C24A 1 -0.394182 -0.031101 -0.020726 11.00000 0.02812 0.02738 =
0.02848 -0.00503 -0.00303 -0.00077
AFIX 43
H24A 2 -0.375861 -0.012331 0.058394 11.00000 -1.20000
AFIX 0
C25A 1 -0.397310 -0.074097 0.020989 11.00000 0.02407 0.03130 =
0.02399 -0.00144 -0.00257 0.00249
AFIX 43
H25A 2 -0.381323 -0.084598 0.127219 11.00000 -1.20000
AFIX 0
C26A 1 -0.424146 -0.101643 -0.094660 11.00000 0.02032 0.02639 =
0.02175 0.00033 0.00070 0.00252
C27A 1 -0.410427 0.030959 -0.224230 11.00000 0.02523 0.02595 =
0.02457 -0.00480 -0.00003 0.00138
C28A 1 -0.451258 0.052651 -0.320807 11.00000 0.02736 0.02678 =
0.02921 -0.00473 -0.00063 -0.00009
AFIX 43
H28A 2 -0.483957 0.038177 -0.353574 11.00000 -1.20000
AFIX 0
C29A 1 -0.444109 0.094871 -0.368314 11.00000 0.03033 0.02937 =
0.02890 -0.00332 0.00059 0.00388
AFIX 43
H29A 2 -0.472369 0.108970 -0.432220 11.00000 -1.20000
AFIX 0
C30A 1 -0.396711 0.117239 -0.325117 11.00000 0.03612 0.02645 =
0.02716 -0.00231 0.00987 -0.00011
C31A 1 -0.356490 0.095731 -0.228915 11.00000 0.02800 0.02908 =
0.03439 -0.00480 0.00269 -0.00491
AFIX 43
H31A 2 -0.323802 0.110268 -0.196531 11.00000 -1.20000
AFIX 0
C32A 1 -0.363342 0.053464 -0.179605 11.00000 0.02603 0.03286 =
0.02968 -0.00214 -0.00196 0.00074
AFIX 43
H32A 2 -0.335244 0.039634 -0.113961 11.00000 -1.20000
AFIX 0
C33A 1 -0.390504 0.163470 -0.380047 11.00000 0.03999 0.02842 =
0.04299 0.00409 0.00869 -0.00287
AFIX 23
H33A 2 -0.352677 0.172866 -0.352491 11.00000 -1.20000
H33B 2 -0.395478 0.165518 -0.510028 11.00000 -1.20000
AFIX 0
C34A 1 -0.430488 0.193544 -0.290916 11.00000 0.04944 0.02935 =
0.04463 0.00142 0.01225 -0.00279
AFIX 23
H34A 2 -0.423804 0.192963 -0.161480 11.00000 -1.20000
H34B 2 -0.468247 0.183037 -0.311654 11.00000 -1.20000
AFIX 0
C35A 1 -0.426752 0.239567 -0.355109 11.00000 0.05200 0.02922 =
0.04062 0.00251 0.01031 -0.00169
AFIX 23
H35A 2 -0.389019 0.250181 -0.334813 11.00000 -1.20000
H35B 2 -0.433786 0.240324 -0.484335 11.00000 -1.20000
AFIX 0
C36A 1 -0.466663 0.268776 -0.263687 11.00000 0.04674 0.03414 =
0.06428 -0.00551 0.00440 -0.00249
AFIX 23
H36A 2 -0.459559 0.267788 -0.134528 11.00000 -1.20000
H36B 2 -0.504288 0.257911 -0.283773 11.00000 -1.20000
AFIX 0
C37A 1 -0.464196 0.314609 -0.323908 11.00000 0.06255 0.03526 =
0.06729 -0.00341 -0.00532 0.00445
AFIX 137
H37A 2 -0.469673 0.315951 -0.452497 11.00000 -1.50000
H37B 2 -0.428267 0.326641 -0.293956 11.00000 -1.50000
H37C 2 -0.493046 0.330990 -0.264364 11.00000 -1.50000
AFIX 0
C1B 1 -0.346755 -0.578715 0.149085 11.00000 0.06505 0.03077 =
0.06709 0.00097 -0.01319 -0.00155
AFIX 137
H1BA 2 -0.328260 -0.581258 0.034207 11.00000 -1.50000
H1BB 2 -0.386577 -0.579592 0.131468 11.00000 -1.50000
H1BC 2 -0.335611 -0.602375 0.225857 11.00000 -1.50000
AFIX 0
C2B 1 -0.330974 -0.536758 0.235424 11.00000 0.06334 0.03589 =
0.04720 -0.00311 0.00060 -0.00078
AFIX 23
H2BA 2 -0.349099 -0.534686 0.352565 11.00000 -1.20000
H2BB 2 -0.290819 -0.536325 0.255141 11.00000 -1.20000
AFIX 0
C3B 1 -0.346734 -0.499090 0.126034 11.00000 0.05136 0.03043 =
0.04162 -0.00028 -0.00191 -0.00090
AFIX 23
H3BA 2 -0.386881 -0.499964 0.106392 11.00000 -1.20000
H3BB 2 -0.328822 -0.501697 0.008736 11.00000 -1.20000
AFIX 0
C4B 1 -0.331987 -0.455718 0.204237 11.00000 0.05430 0.03202 =
0.03570 -0.00463 -0.00331 0.00360
AFIX 23
H4BA 2 -0.350728 -0.452317 0.319819 11.00000 -1.20000
H4BB 2 -0.291942 -0.454570 0.225721 11.00000 -1.20000
AFIX 0
C5B 1 -0.348130 -0.419377 0.083895 11.00000 0.07980 0.03039 =
0.04561 -0.00544 -0.00960 0.00401
AFIX 23
H5BA 2 -0.387988 -0.421565 0.060281 11.00000 -1.20000
H5BB 2 -0.328954 -0.423160 -0.030731 11.00000 -1.20000
AFIX 0
C6B 1 -0.336296 -0.374973 0.150557 11.00000 0.06317 0.02717 =
0.03478 -0.00124 -0.00561 0.00467
C7B 1 -0.374689 -0.352711 0.249776 11.00000 0.04988 0.03102 =
0.03888 0.00076 0.00239 -0.00571
AFIX 43
H7B 2 -0.408285 -0.366212 0.280162 11.00000 -1.20000
AFIX 0
C8B 1 -0.365362 -0.311484 0.305467 11.00000 0.04040 0.02825 =
0.03582 0.00037 0.00197 0.00411
AFIX 43
H8B 2 -0.392413 -0.297379 0.374598 11.00000 -1.20000
AFIX 0
C9B 1 -0.317001 -0.290073 0.262332 11.00000 0.03153 0.02693 =
0.02900 0.00374 -0.00653 0.00621
C10B 1 -0.277638 -0.312709 0.165306 11.00000 0.03269 0.03226 =
0.03862 -0.00314 -0.00084 0.00791
AFIX 43
H10B 2 -0.243960 -0.299280 0.135313 11.00000 -1.20000
AFIX 0
C11B 1 -0.286956 -0.354350 0.112292 11.00000 0.05270 0.03836 =
0.03626 -0.00558 -0.00076 0.01827
AFIX 43
H11B 2 -0.259235 -0.369152 0.048678 11.00000 -1.20000
AFIX 0
C12B 1 -0.308187 -0.244666 0.312410 11.00000 0.02266 0.02941 =
0.02950 -0.00106 -0.00400 0.00582
C13B 1 -0.279347 -0.217348 0.200631 11.00000 0.02250 0.03337 =
0.02908 -0.00392 0.00074 0.00563
AFIX 43
H13B 2 -0.263069 -0.227943 0.095026 11.00000 -1.20000
AFIX 0
C14B 1 -0.274527 -0.174537 0.244449 11.00000 0.02193 0.02975 =
0.02968 -0.00063 -0.00266 0.00368
C15B 1 -0.298158 -0.158565 0.400129 11.00000 0.02238 0.03036 =
0.02390 -0.00131 -0.00346 0.00286
C16B 1 -0.325935 -0.185907 0.514691 11.00000 0.02590 0.03270 =
0.02672 -0.00084 0.00022 0.00729
AFIX 43
H16B 2 -0.341289 -0.175412 0.621904 11.00000 -1.20000
AFIX 0
C17B 1 -0.330911 -0.228645 0.470355 11.00000 0.02615 0.02936 =
0.02997 0.00474 -0.00028 0.00457
AFIX 43
H17B 2 -0.349954 -0.247372 0.547849 11.00000 -1.20000
AFIX 0
C18B 1 -0.247839 -0.138988 0.136839 11.00000 0.02313 0.03000 =
0.02934 -0.00314 0.00307 0.00078
C19B 1 -0.269361 -0.137033 -0.054554 11.00000 0.03036 0.03879 =
0.02787 -0.00276 0.00206 -0.00018
AFIX 137
H19D 2 -0.258944 -0.163124 -0.117511 11.00000 -1.50000
H19E 2 -0.253433 -0.112313 -0.114996 11.00000 -1.50000
H19F 2 -0.309428 -0.134416 -0.053168 11.00000 -1.50000
AFIX 0
C20B 1 -0.185039 -0.143627 0.133372 11.00000 0.02747 0.04180 =
0.04463 -0.00171 0.00335 0.00127
AFIX 137
H20D 2 -0.171081 -0.144870 0.255105 11.00000 -1.50000
H20E 2 -0.168893 -0.119102 0.072159 11.00000 -1.50000
H20F 2 -0.175118 -0.169866 0.070640 11.00000 -1.50000
AFIX 0
C21B 1 -0.264407 -0.099932 0.244606 11.00000 0.02302 0.03244 =
0.02571 -0.00228 -0.00199 -0.00017
C22B 1 -0.257415 -0.057394 0.203800 11.00000 0.02483 0.03273 =
0.02770 -0.00342 0.00288 -0.00132
AFIX 43
H22B 2 -0.238982 -0.049522 0.097769 11.00000 -1.20000
AFIX 0
C23B 1 -0.277429 -0.025676 0.318331 11.00000 0.02300 0.03054 =
0.03015 -0.00158 -0.00094 -0.00316
C24B 1 -0.303244 -0.038509 0.476412 11.00000 0.03320 0.03036 =
0.02680 -0.00503 -0.00161 0.00048
AFIX 43
H24B 2 -0.316089 -0.017361 0.556401 11.00000 -1.20000
AFIX 0
C25B 1 -0.310470 -0.081093 0.518762 11.00000 0.02946 0.03132 =
0.02476 -0.00282 0.00105 -0.00030
AFIX 43
H25B 2 -0.327947 -0.089065 0.626340 11.00000 -1.20000
AFIX 0
C26B 1 -0.291760 -0.111935 0.401468 11.00000 0.02177 0.03054 =
0.02507 -0.00077 -0.00229 0.00128
C27B 1 -0.273786 0.020139 0.271091 11.00000 0.02565 0.02890 =
0.02719 -0.00338 -0.00249 -0.00328
C28B 1 -0.313264 0.049292 0.327968 11.00000 0.02989 0.03105 =
0.03072 -0.00031 0.00747 -0.00480
AFIX 43
H28B 2 -0.343009 0.039637 0.398763 11.00000 -1.20000
AFIX 0
C29B 1 -0.309976 0.091816 0.283512 11.00000 0.03302 0.03127 =
0.03286 0.00147 0.00604 0.00132
AFIX 43
H29B 2 -0.337670 0.110823 0.323528 11.00000 -1.20000
AFIX 0
C30B 1 -0.266728 0.107585 0.180720 11.00000 0.03264 0.03095 =
0.02935 0.00176 0.00254 -0.00461
C31B 1 -0.227995 0.078557 0.121972 11.00000 0.03006 0.03794 =
0.03350 0.00049 0.00933 -0.00480
AFIX 43
H31B 2 -0.198554 0.088236 0.049920 11.00000 -1.20000
AFIX 0
C32B 1 -0.231107 0.035914 0.165509 11.00000 0.02697 0.03595 =
0.03615 -0.00396 0.00405 0.00009
AFIX 43
H32B 2 -0.203775 0.016896 0.123047 11.00000 -1.20000
AFIX 0
C33B 1 -0.261140 0.154116 0.133336 11.00000 0.04089 0.03459 =
0.05720 0.01065 0.01261 -0.00361
AFIX 23
H33C 2 -0.228895 0.165618 0.197226 11.00000 -1.20000
H33D 2 -0.253092 0.156058 0.004944 11.00000 -1.20000
AFIX 0
C34B 1 -0.308161 0.181832 0.171260 11.00000 0.04264 0.03249 =
0.09456 0.00699 0.01325 0.00104
AFIX 23
H34C 2 -0.315838 0.180282 0.299980 11.00000 -1.20000
H34D 2 -0.340555 0.170095 0.108916 11.00000 -1.20000
AFIX 0
C35B 1 -0.302739 0.227994 0.121332 11.00000 0.04478 0.03677 =
0.06504 0.01088 0.01113 -0.00342
AFIX 23
H35C 2 -0.268123 0.238801 0.173246 11.00000 -1.20000
H35D 2 -0.298875 0.229583 -0.009153 11.00000 -1.20000
AFIX 0
C36B 1 -0.346047 0.256519 0.172609 11.00000 0.06372 0.03988 =
0.15629 0.01801 0.03972 0.00852
AFIX 23
H36C 2 -0.348006 0.256474 0.303703 11.00000 -1.20000
H36D 2 -0.381007 0.244449 0.128506 11.00000 -1.20000
AFIX 0
C37B 1 -0.343233 0.301632 0.113482 11.00000 0.05952 0.03375 =
0.10221 0.00912 0.00371 0.00386
AFIX 137
H37D 2 -0.350837 0.303196 -0.013930 11.00000 -1.50000
H37E 2 -0.306490 0.312968 0.137160 11.00000 -1.50000
H37F 2 -0.370518 0.318485 0.178220 11.00000 -1.50000
AFIX 0
HKLF 4
REM Compound X
REM R1 = 0.0546 for 9507 Fo > 4sig(Fo) and 0.0878 for all 13032 data
REM 675 parameters refined using 1 restraints
END
WGHT 0.0694 1.1234
REM Highest difference peak 0.280, deepest hole -0.309, 1-sigma level 0.046
Q1 1 -0.4860 -0.4403 -0.2847 11.00000 0.05 0.28
Q2 1 -0.3479 0.2579 0.0483 11.00000 0.05 0.25
Q3 1 -0.3027 -0.4252 0.1245 11.00000 0.05 0.24
Q4 1 -0.3033 -0.3739 0.1796 11.00000 0.05 0.23
Q5 1 -0.4279 -0.4132 -0.3766 11.00000 0.05 0.21
Q6 1 -0.4766 -0.5256 -0.2853 11.00000 0.05 0.21
Q7 1 -0.4341 0.0396 -0.2670 11.00000 0.05 0.20
Q8 1 -0.4478 -0.0243 -0.2064 11.00000 0.05 0.20
Q9 1 -0.4203 -0.1247 -0.0960 11.00000 0.05 0.19
Q10 1 -0.3744 -0.5321 0.2262 11.00000 0.05 0.19
Q11 1 -0.3998 0.2431 -0.2509 11.00000 0.05 0.19
Q12 1 -0.4203 0.0082 -0.1866 11.00000 0.05 0.19
Q13 1 -0.4380 -0.2959 -0.1705 11.00000 0.05 0.18
Q14 1 -0.2631 0.1318 0.1518 11.00000 0.05 0.18
Q15 1 -0.2628 0.2377 0.0955 11.00000 0.05 0.18
Q16 1 -0.3834 -0.2972 -0.1750 11.00000 0.05 0.18
Q17 1 -0.4956 -0.4907 -0.3100 11.00000 0.05 0.18
Q18 1 -0.3769 -0.0010 0.2274 11.00000 0.05 0.18
Q19 1 -0.3012 0.0319 0.2482 11.00000 0.05 0.18
Q20 1 -0.4225 -0.2939 -0.2361 11.00000 0.05 0.17
;
_shelx_res_checksum 65681
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1A -0.4487(2) -0.56970(13) -0.3729(8) 0.0767(15) Uani d 1
H H1AA -0.434389 -0.573372 -0.493423 0.115 Uiso calc 1
H H1AB -0.488830 -0.571237 -0.375139 0.115 Uiso calc 1
H H1AC -0.434218 -0.592298 -0.296414 0.115 Uiso calc 1
C C2A -0.4314(2) -0.52750(14) -0.3029(8) 0.0736(14) Uani d 1
H H2AA -0.439936 -0.526475 -0.174709 0.088 Uiso calc 1
H H2AB -0.391044 -0.525086 -0.315432 0.088 Uiso calc 1
C C3A -0.4565(2) -0.49080(11) -0.3879(7) 0.0609(12) Uani d 1
H H3AA -0.496763 -0.494961 -0.385887 0.073 Uiso calc 1
H H3AB -0.445012 -0.490669 -0.513738 0.073 Uiso calc 1
C C4A -0.4443(2) -0.44689(12) -0.3108(6) 0.0619(12) Uani d 1
H H4AA -0.458049 -0.446073 -0.187339 0.074 Uiso calc 1
H H4AB -0.404011 -0.443066 -0.306293 0.074 Uiso calc 1
C C5A -0.4675(2) -0.41175(12) -0.4054(6) 0.0702(14) Uani d 1
H H5AA -0.507377 -0.417116 -0.416604 0.084 Uiso calc 1
H H5AB -0.452061 -0.412237 -0.526795 0.084 Uiso calc 1
C C6A -0.46038(18) -0.36656(11) -0.3335(5) 0.0493(10) Uani d 1
C C7A -0.50293(17) -0.33783(11) -0.3559(6) 0.0479(10) Uani d 1
H H7A -0.536227 -0.347247 -0.408335 0.057 Uiso calc 1
C C8A -0.49813(14) -0.29578(10) -0.3038(5) 0.0401(8) Uani d 1
H H8A -0.528240 -0.276997 -0.320765 0.048 Uiso calc 1
C C9A -0.44989(13) -0.28024(10) -0.2266(4) 0.0298(7) Uani d 1
C C10A -0.40737(15) -0.30942(10) -0.1993(5) 0.0378(8) Uani d 1
H H10A -0.374508 -0.300392 -0.142951 0.045 Uiso calc 1
C C11A -0.41273(16) -0.35150(11) -0.2539(5) 0.0455(9) Uani d 1
H H11A -0.382938 -0.370559 -0.236210 0.055 Uiso calc 1
C C12A -0.44435(12) -0.23457(10) -0.1782(4) 0.0277(7) Uani d 1
C C13A -0.46629(12) -0.20277(9) -0.2900(4) 0.0263(6) Uani d 1
H H13A -0.486269 -0.210566 -0.393204 0.032 Uiso calc 1
C C14A -0.45859(11) -0.16025(9) -0.2490(4) 0.0242(6) Uani d 1
C C15A -0.42977(12) -0.14829(9) -0.0952(4) 0.0237(6) Uani d 1
C C16A -0.40921(12) -0.17944(10) 0.0175(4) 0.0275(7) Uani d 1
H H16A -0.390485 -0.171656 0.123078 0.033 Uiso calc 1
C C17A -0.41632(12) -0.22205(10) -0.0258(4) 0.0298(7) Uani d 1
H H17A -0.401665 -0.243278 0.050486 0.036 Uiso calc 1
C C18A -0.47537(11) -0.12127(9) -0.3569(4) 0.0242(6) Uani d 1
C C19A -0.45204(13) -0.12304(10) -0.5461(4) 0.0284(7) Uani d 1
H H19A -0.411998 -0.125596 -0.540840 0.043 Uiso calc 1
H H19B -0.461933 -0.096925 -0.609772 0.043 Uiso calc 1
H H19C -0.467319 -0.147748 -0.608433 0.043 Uiso calc 1
C C20A -0.53813(11) -0.11581(10) -0.3646(4) 0.0302(7) Uani d 1
H H20A -0.554491 -0.140523 -0.423866 0.045 Uiso calc 1
H H20B -0.547101 -0.089881 -0.431006 0.045 Uiso calc 1
H H20C -0.552721 -0.113538 -0.243935 0.045 Uiso calc 1
C C21A -0.44894(11) -0.08554(9) -0.2491(4) 0.0230(6) Uani d 1
C C22A -0.44588(12) -0.04263(9) -0.2894(4) 0.0256(6) Uani d 1
H H22A -0.463076 -0.032037 -0.393448 0.031 Uiso calc 1
C C23A -0.41733(12) -0.01459(9) -0.1765(4) 0.0247(6) Uani d 1
C C24A -0.39418(12) -0.03110(10) -0.0207(4) 0.0280(7) Uani d 1
H H24A -0.375861 -0.012331 0.058394 0.034 Uiso calc 1
C C25A -0.39731(12) -0.07410(10) 0.0210(4) 0.0265(7) Uani d 1
H H25A -0.381323 -0.084598 0.127219 0.032 Uiso calc 1
C C26A -0.42415(11) -0.10164(9) -0.0947(4) 0.0228(6) Uani d 1
C C27A -0.41043(12) 0.03096(9) -0.2242(4) 0.0252(6) Uani d 1
C C28A -0.45126(12) 0.05265(9) -0.3208(4) 0.0278(7) Uani d 1
H H28A -0.483957 0.038177 -0.353574 0.033 Uiso calc 1
C C29A -0.44411(12) 0.09487(9) -0.3683(4) 0.0295(7) Uani d 1
H H29A -0.472369 0.108970 -0.432220 0.035 Uiso calc 1
C C30A -0.39671(13) 0.11724(10) -0.3251(4) 0.0299(7) Uani d 1
C C31A -0.35649(13) 0.09573(10) -0.2289(4) 0.0305(7) Uani d 1
H H31A -0.323802 0.110268 -0.196531 0.037 Uiso calc 1
C C32A -0.36334(12) 0.05346(10) -0.1796(4) 0.0295(7) Uani d 1
H H32A -0.335244 0.039634 -0.113961 0.035 Uiso calc 1
C C33A -0.39050(14) 0.16347(10) -0.3800(5) 0.0371(8) Uani d 1
H H33A -0.352677 0.172866 -0.352491 0.045 Uiso calc 1
H H33B -0.395478 0.165518 -0.510028 0.045 Uiso calc 1
C C34A -0.43049(15) 0.19354(10) -0.2909(5) 0.0411(8) Uani d 1
H H34A -0.423804 0.192963 -0.161480 0.049 Uiso calc 1
H H34B -0.468247 0.183037 -0.311654 0.049 Uiso calc 1
C C35A -0.42675(15) 0.23957(10) -0.3551(5) 0.0406(8) Uani d 1
H H35A -0.389019 0.250181 -0.334813 0.049 Uiso calc 1
H H35B -0.433786 0.240324 -0.484335 0.049 Uiso calc 1
C C36A -0.46666(15) 0.26878(11) -0.2637(6) 0.0484(10) Uani d 1
H H36A -0.459559 0.267788 -0.134528 0.058 Uiso calc 1
H H36B -0.504288 0.257911 -0.283773 0.058 Uiso calc 1
C C37A -0.46420(17) 0.31461(11) -0.3239(6) 0.0550(11) Uani d 1
H H37A -0.469673 0.315951 -0.452497 0.083 Uiso calc 1
H H37B -0.428267 0.326641 -0.293956 0.083 Uiso calc 1
H H37C -0.493046 0.330990 -0.264364 0.083 Uiso calc 1
C C1B -0.34675(18) -0.57872(11) 0.1491(6) 0.0543(11) Uani d 1
H H1BA -0.328260 -0.581258 0.034207 0.081 Uiso calc 1
H H1BB -0.386577 -0.579592 0.131468 0.081 Uiso calc 1
H H1BC -0.335611 -0.602375 0.225857 0.081 Uiso calc 1
C C2B -0.33097(18) -0.53676(11) 0.2354(5) 0.0488(10) Uani d 1
H H2BA -0.349099 -0.534686 0.352565 0.059 Uiso calc 1
H H2BB -0.290819 -0.536325 0.255141 0.059 Uiso calc 1
C C3B -0.34673(16) -0.49909(10) 0.1260(5) 0.0411(8) Uani d 1
H H3BA -0.386881 -0.499964 0.106392 0.049 Uiso calc 1
H H3BB -0.328822 -0.501697 0.008736 0.049 Uiso calc 1
C C4B -0.33199(16) -0.45572(10) 0.2042(5) 0.0407(8) Uani d 1
H H4BA -0.350728 -0.452317 0.319819 0.049 Uiso calc 1
H H4BB -0.291942 -0.454570 0.225721 0.049 Uiso calc 1
C C5B -0.34813(19) -0.41938(11) 0.0839(5) 0.0519(10) Uani d 1
H H5BA -0.387988 -0.421565 0.060281 0.062 Uiso calc 1
H H5BB -0.328954 -0.423160 -0.030731 0.062 Uiso calc 1
C C6B -0.33630(16) -0.37497(10) 0.1506(5) 0.0417(9) Uani d 1
C C7B -0.37469(15) -0.35271(10) 0.2498(5) 0.0399(8) Uani d 1
H H7B -0.408285 -0.366212 0.280162 0.048 Uiso calc 1
C C8B -0.36536(14) -0.31148(10) 0.3055(5) 0.0348(8) Uani d 1
H H8B -0.392413 -0.297379 0.374598 0.042 Uiso calc 1
C C9B -0.31700(13) -0.29007(10) 0.2623(4) 0.0292(7) Uani d 1
C C10B -0.27764(13) -0.31271(10) 0.1653(5) 0.0345(8) Uani d 1
H H10B -0.243960 -0.299280 0.135313 0.041 Uiso calc 1
C C11B -0.28696(16) -0.35435(11) 0.1123(5) 0.0424(9) Uani d 1
H H11B -0.259235 -0.369152 0.048678 0.051 Uiso calc 1
C C12B -0.30819(12) -0.24467(10) 0.3124(4) 0.0272(7) Uani d 1
C C13B -0.27935(11) -0.21735(10) 0.2006(4) 0.0283(7) Uani d 1
H H13B -0.263069 -0.227943 0.095026 0.034 Uiso calc 1
C C14B -0.27453(11) -0.17454(10) 0.2444(4) 0.0271(7) Uani d 1
C C15B -0.29816(12) -0.15857(10) 0.4001(4) 0.0255(7) Uani d 1
C C16B -0.32594(12) -0.18591(10) 0.5147(4) 0.0284(7) Uani d 1
H H16B -0.341289 -0.175412 0.621904 0.034 Uiso calc 1
C C17B -0.33091(12) -0.22864(10) 0.4704(4) 0.0285(7) Uani d 1
H H17B -0.349954 -0.247372 0.547849 0.034 Uiso calc 1
C C18B -0.24784(11) -0.13899(9) 0.1368(4) 0.0275(7) Uani d 1
C C19B -0.26936(13) -0.13703(11) -0.0546(4) 0.0323(7) Uani d 1
H H19D -0.258944 -0.163124 -0.117511 0.049 Uiso calc 1
H H19E -0.253433 -0.112313 -0.114996 0.049 Uiso calc 1
H H19F -0.309428 -0.134416 -0.053168 0.049 Uiso calc 1
C C20B -0.18504(12) -0.14363(11) 0.1334(5) 0.0380(8) Uani d 1
H H20D -0.171081 -0.144870 0.255105 0.057 Uiso calc 1
H H20E -0.168893 -0.119102 0.072159 0.057 Uiso calc 1
H H20F -0.175118 -0.169866 0.070640 0.057 Uiso calc 1
C C21B -0.26441(12) -0.09993(10) 0.2446(4) 0.0271(7) Uani d 1
C C22B -0.25741(12) -0.05739(10) 0.2038(4) 0.0284(7) Uani d 1
H H22B -0.238982 -0.049522 0.097769 0.034 Uiso calc 1
C C23B -0.27743(12) -0.02568(10) 0.3183(4) 0.0279(7) Uani d 1
C C24B -0.30324(13) -0.03851(10) 0.4764(4) 0.0301(7) Uani d 1
H H24B -0.316089 -0.017361 0.556401 0.036 Uiso calc 1
C C25B -0.31047(12) -0.08109(10) 0.5188(4) 0.0285(7) Uani d 1
H H25B -0.327947 -0.089065 0.626340 0.034 Uiso calc 1
C C26B -0.29176(12) -0.11193(10) 0.4015(4) 0.0258(7) Uani d 1
C C27B -0.27379(12) 0.02014(10) 0.2711(4) 0.0272(7) Uani d 1
C C28B -0.31326(13) 0.04929(10) 0.3280(4) 0.0306(7) Uani d 1
H H28B -0.343009 0.039637 0.398763 0.037 Uiso calc 1
C C29B -0.30998(13) 0.09182(10) 0.2835(4) 0.0324(7) Uani d 1
H H29B -0.337670 0.110823 0.323528 0.039 Uiso calc 1
C C30B -0.26673(13) 0.10758(10) 0.1807(4) 0.0310(7) Uani d 1
C C31B -0.22800(13) 0.07856(10) 0.1220(4) 0.0338(7) Uani d 1
H H31B -0.198554 0.088236 0.049920 0.041 Uiso calc 1
C C32B -0.23111(12) 0.03591(10) 0.1655(4) 0.0330(7) Uani d 1
H H32B -0.203775 0.016896 0.123047 0.040 Uiso calc 1
C C33B -0.26114(14) 0.15412(10) 0.1333(6) 0.0442(9) Uani d 1
H H33C -0.228895 0.165618 0.197226 0.053 Uiso calc 1
H H33D -0.253092 0.156058 0.004944 0.053 Uiso calc 1
C C34B -0.30816(15) 0.18183(11) 0.1713(7) 0.0566(12) Uani d 1
H H34C -0.315838 0.180282 0.299980 0.068 Uiso calc 1
H H34D -0.340555 0.170095 0.108916 0.068 Uiso calc 1
C C35B -0.30274(15) 0.22799(11) 0.1213(6) 0.0489(10) Uani d 1
H H35C -0.268123 0.238801 0.173246 0.059 Uiso calc 1
H H35D -0.298875 0.229583 -0.009153 0.059 Uiso calc 1
C C36B -0.34605(19) 0.25652(13) 0.1726(9) 0.0866(19) Uani d 1
H H36C -0.348006 0.256474 0.303703 0.104 Uiso calc 1
H H36D -0.381007 0.244449 0.128506 0.104 Uiso calc 1
C C37B -0.34323(18) 0.30163(12) 0.1135(7) 0.0652(13) Uani d 1
H H37D -0.350837 0.303196 -0.013930 0.098 Uiso calc 1
H H37E -0.306490 0.312968 0.137160 0.098 Uiso calc 1
H H37F -0.370518 0.318485 0.178220 0.098 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1A 0.077(3) 0.040(2) 0.112(4) 0.002(2) 0.011(3) -0.002(3)
C2A 0.066(3) 0.064(3) 0.091(4) -0.002(2) 0.006(3) -0.007(3)
C3A 0.079(3) 0.033(2) 0.070(3) -0.007(2) -0.001(3) -0.006(2)
C4A 0.078(3) 0.042(2) 0.066(3) -0.008(2) -0.008(3) -0.001(2)
C5A 0.119(4) 0.031(2) 0.061(3) -0.001(2) -0.015(3) -0.001(2)
C6A 0.079(3) 0.0245(18) 0.044(2) -0.0008(17) -0.006(2) 0.0011(17)
C7A 0.057(2) 0.032(2) 0.054(2) -0.0078(17) -0.016(2) -0.0018(19)
C8A 0.0430(19) 0.0295(18) 0.048(2) 0.0009(14) -0.0081(17) 0.0016(16)
C9A 0.0345(17) 0.0250(16) 0.0299(17) 0.0019(13) -0.0030(14) 0.0037(14)
C10A 0.0445(19) 0.0318(18) 0.0369(19) 0.0049(15) -0.0050(16) 0.0030(15)
C11A 0.060(2) 0.0307(19) 0.046(2) 0.0134(17) -0.0003(19) 0.0048(17)
C12A 0.0249(15) 0.0299(17) 0.0282(16) 0.0011(12) -0.0021(13) 0.0035(14)
C13A 0.0242(14) 0.0273(16) 0.0274(16) 0.0013(12) -0.0032(13) 0.0005(13)
C14A 0.0212(14) 0.0280(16) 0.0236(15) 0.0024(11) -0.0017(12) 0.0023(13)
C15A 0.0217(14) 0.0255(16) 0.0240(15) 0.0007(12) 0.0011(12) 0.0012(13)
C16A 0.0267(15) 0.0315(17) 0.0243(15) 0.0016(13) -0.0049(13) 0.0024(13)
C17A 0.0277(16) 0.0310(17) 0.0306(17) 0.0044(13) -0.0026(14) 0.0048(14)
C18A 0.0236(14) 0.0255(15) 0.0236(15) 0.0009(11) -0.0035(13) -0.0014(13)
C19A 0.0296(16) 0.0285(17) 0.0272(16) 0.0016(13) -0.0046(13) -0.0016(13)
C20A 0.0260(15) 0.0347(17) 0.0299(17) 0.0034(13) -0.0079(13) 0.0014(15)
C21A 0.0192(13) 0.0268(16) 0.0230(15) 0.0022(11) -0.0014(12) -0.0029(13)
C22A 0.0256(14) 0.0268(16) 0.0243(16) 0.0024(12) -0.0002(13) -0.0009(13)
C23A 0.0225(14) 0.0261(16) 0.0255(15) 0.0017(12) 0.0009(12) -0.0041(13)
C24A 0.0281(16) 0.0274(17) 0.0285(17) -0.0008(12) -0.0030(13) -0.0050(14)
C25A 0.0241(15) 0.0313(17) 0.0240(15) 0.0025(12) -0.0026(12) -0.0014(13)
C26A 0.0203(14) 0.0264(16) 0.0217(15) 0.0025(12) 0.0007(11) 0.0003(13)
C27A 0.0252(15) 0.0259(16) 0.0246(16) 0.0014(12) 0.0000(12) -0.0048(13)
C28A 0.0274(15) 0.0268(16) 0.0292(17) -0.0001(12) -0.0006(13) -0.0047(13)
C29A 0.0303(16) 0.0294(17) 0.0289(17) 0.0039(12) 0.0006(14) -0.0033(14)
C30A 0.0361(17) 0.0264(16) 0.0272(16) -0.0001(13) 0.0099(14) -0.0023(13)
C31A 0.0280(15) 0.0291(17) 0.0344(18) -0.0049(12) 0.0027(14) -0.0048(15)
C32A 0.0260(16) 0.0329(18) 0.0297(16) 0.0007(13) -0.0020(13) -0.0021(14)
C33A 0.0400(19) 0.0284(17) 0.043(2) -0.0029(14) 0.0087(16) 0.0041(16)
C34A 0.049(2) 0.0293(18) 0.045(2) -0.0028(15) 0.0123(17) 0.0014(16)
C35A 0.052(2) 0.0292(18) 0.041(2) -0.0017(15) 0.0103(17) 0.0025(16)
C36A 0.047(2) 0.034(2) 0.064(3) -0.0025(16) 0.004(2) -0.0055(19)
C37A 0.063(3) 0.035(2) 0.067(3) 0.0045(18) -0.005(2) -0.003(2)
C1B 0.065(3) 0.031(2) 0.067(3) -0.0015(17) -0.013(2) 0.001(2)
C2B 0.063(2) 0.036(2) 0.047(2) -0.0008(17) 0.001(2) -0.0031(18)
C3B 0.051(2) 0.0304(18) 0.042(2) -0.0009(15) -0.0019(18) -0.0003(16)
C4B 0.054(2) 0.0320(18) 0.0357(19) 0.0036(16) -0.0033(17) -0.0046(16)
C5B 0.080(3) 0.030(2) 0.046(2) 0.0040(19) -0.010(2) -0.0054(17)
C6B 0.063(2) 0.0272(18) 0.035(2) 0.0047(16) -0.0056(18) -0.0012(16)
C7B 0.050(2) 0.0310(18) 0.0389(19) -0.0057(15) 0.0024(17) 0.0008(16)
C8B 0.0404(19) 0.0282(18) 0.0358(19) 0.0041(14) 0.0020(16) 0.0004(15)
C9B 0.0315(16) 0.0269(16) 0.0290(16) 0.0062(12) -0.0065(14) 0.0037(14)
C10B 0.0327(17) 0.0323(18) 0.0386(19) 0.0079(13) -0.0008(15) -0.0031(15)
C11B 0.053(2) 0.038(2) 0.036(2) 0.0183(17) -0.0008(17) -0.0056(17)
C12B 0.0227(14) 0.0294(17) 0.0295(16) 0.0058(12) -0.0040(13) -0.0011(14)
C13B 0.0225(14) 0.0334(17) 0.0291(17) 0.0056(12) 0.0007(13) -0.0039(14)
C14B 0.0219(14) 0.0298(17) 0.0297(16) 0.0037(12) -0.0027(13) -0.0006(14)
C15B 0.0224(15) 0.0304(17) 0.0239(15) 0.0029(12) -0.0035(12) -0.0013(13)
C16B 0.0259(15) 0.0327(18) 0.0267(16) 0.0073(13) 0.0002(13) -0.0008(14)
C17B 0.0262(15) 0.0294(17) 0.0300(17) 0.0046(12) -0.0003(13) 0.0047(14)
C18B 0.0231(14) 0.0300(16) 0.0293(17) 0.0008(12) 0.0031(13) -0.0031(14)
C19B 0.0304(17) 0.0388(19) 0.0279(17) -0.0002(14) 0.0021(14) -0.0028(14)
C20B 0.0275(16) 0.042(2) 0.045(2) 0.0013(14) 0.0033(15) -0.0017(17)
C21B 0.0230(14) 0.0324(17) 0.0257(16) -0.0002(12) -0.0020(13) -0.0023(13)
C22B 0.0248(15) 0.0327(17) 0.0277(16) -0.0013(12) 0.0029(13) -0.0034(14)
C23B 0.0230(15) 0.0305(17) 0.0301(16) -0.0032(12) -0.0009(13) -0.0016(14)
C24B 0.0332(17) 0.0304(18) 0.0268(17) 0.0005(13) -0.0016(14) -0.0050(14)
C25B 0.0295(16) 0.0313(18) 0.0248(16) -0.0003(13) 0.0010(13) -0.0028(13)
C26B 0.0218(15) 0.0305(17) 0.0251(15) 0.0013(12) -0.0023(12) -0.0008(14)
C27B 0.0257(15) 0.0289(17) 0.0272(17) -0.0033(12) -0.0025(13) -0.0034(14)
C28B 0.0299(16) 0.0311(18) 0.0307(16) -0.0048(13) 0.0075(14) -0.0003(14)
C29B 0.0330(17) 0.0313(18) 0.0329(19) 0.0013(13) 0.0060(14) 0.0015(15)
C30B 0.0326(16) 0.0310(17) 0.0294(17) -0.0046(13) 0.0025(14) 0.0018(14)
C31B 0.0301(16) 0.0379(19) 0.0335(18) -0.0048(13) 0.0093(14) 0.0005(15)
C32B 0.0270(15) 0.0359(19) 0.0361(19) 0.0001(13) 0.0041(14) -0.0040(15)
C33B 0.041(2) 0.0346(19) 0.057(2) -0.0036(15) 0.0126(18) 0.0107(19)
C34B 0.043(2) 0.032(2) 0.095(3) 0.0010(16) 0.013(2) 0.007(2)
C35B 0.045(2) 0.037(2) 0.065(3) -0.0034(16) 0.011(2) 0.011(2)
C36B 0.064(3) 0.040(2) 0.156(5) 0.009(2) 0.040(4) 0.018(3)
C37B 0.060(3) 0.034(2) 0.102(4) 0.0039(19) 0.004(3) 0.009(2)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2A C1A H1AA 109.5
C2A C1A H1AB 109.5
H1AA C1A H1AB 109.5
C2A C1A H1AC 109.5
H1AA C1A H1AC 109.5
H1AB C1A H1AC 109.5
C3A C2A C1A 115.4(5)
C3A C2A H2AA 108.4
C1A C2A H2AA 108.4
C3A C2A H2AB 108.4
C1A C2A H2AB 108.4
H2AA C2A H2AB 107.5
C2A C3A C4A 117.8(4)
C2A C3A H3AA 107.9
C4A C3A H3AA 107.9
C2A C3A H3AB 107.9
C4A C3A H3AB 107.9
H3AA C3A H3AB 107.2
C5A C4A C3A 115.4(4)
C5A C4A H4AA 108.4
C3A C4A H4AA 108.4
C5A C4A H4AB 108.4
C3A C4A H4AB 108.4
H4AA C4A H4AB 107.5
C4A C5A C6A 119.6(4)
C4A C5A H5AA 107.4
C6A C5A H5AA 107.4
C4A C5A H5AB 107.4
C6A C5A H5AB 107.4
H5AA C5A H5AB 107.0
C7A C6A C11A 117.2(3)
C7A C6A C5A 118.4(4)
C11A C6A C5A 124.3(4)
C8A C7A C6A 121.6(3)
C8A C7A H7A 119.2
C6A C7A H7A 119.2
C7A C8A C9A 121.5(3)
C7A C8A H8A 119.3
C9A C8A H8A 119.3
C10A C9A C8A 117.1(3)
C10A C9A C12A 121.9(3)
C8A C9A C12A 121.0(3)
C11A C10A C9A 120.6(3)
C11A C10A H10A 119.7
C9A C10A H10A 119.7
C10A C11A C6A 122.0(3)
C10A C11A H11A 119.0
C6A C11A H11A 119.0
C17A C12A C13A 118.6(3)
C17A C12A C9A 121.3(3)
C13A C12A C9A 120.0(3)
C14A C13A C12A 119.8(3)
C14A C13A H13A 120.1
C12A C13A H13A 120.1
C13A C14A C15A 120.6(3)
C13A C14A C18A 128.2(3)
C15A C14A C18A 111.1(3)
C16A C15A C14A 119.8(3)
C16A C15A C26A 131.7(3)
C14A C15A C26A 108.3(2)
C17A C16A C15A 119.3(3)
C17A C16A H16A 120.3
C15A C16A H16A 120.3
C16A C17A C12A 121.8(3)
C16A C17A H17A 119.1
C12A C17A H17A 119.1
C14A C18A C21A 101.0(2)
C14A C18A C19A 111.5(2)
C21A C18A C19A 111.4(2)
C14A C18A C20A 112.1(2)
C21A C18A C20A 110.9(2)
C19A C18A C20A 109.6(2)
C18A C19A H19A 109.5
C18A C19A H19B 109.5
H19A C19A H19B 109.5
C18A C19A H19C 109.5
H19A C19A H19C 109.5
H19B C19A H19C 109.5
C18A C20A H20A 109.5
C18A C20A H20B 109.5
H20A C20A H20B 109.5
C18A C20A H20C 109.5
H20A C20A H20C 109.5
H20B C20A H20C 109.5
C22A C21A C26A 120.6(3)
C22A C21A C18A 128.4(3)
C26A C21A C18A 111.0(2)
C21A C22A C23A 120.2(3)
C21A C22A H22A 119.9
C23A C22A H22A 119.9
C24A C23A C22A 118.3(3)
C24A C23A C27A 120.9(3)
C22A C23A C27A 120.8(3)
C25A C24A C23A 121.8(3)
C25A C24A H24A 119.1
C23A C24A H24A 119.1
C24A C25A C26A 119.2(3)
C24A C25A H25A 120.4
C26A C25A H25A 120.4
C25A C26A C21A 119.9(3)
C25A C26A C15A 131.6(3)
C21A C26A C15A 108.4(2)
C32A C27A C28A 117.6(3)
C32A C27A C23A 121.7(3)
C28A C27A C23A 120.7(3)
C29A C28A C27A 120.5(3)
C29A C28A H28A 119.7
C27A C28A H28A 119.7
C28A C29A C30A 121.8(3)
C28A C29A H29A 119.1
C30A C29A H29A 119.1
C29A C30A C31A 117.5(3)
C29A C30A C33A 120.1(3)
C31A C30A C33A 122.4(3)
C32A C31A C30A 121.2(3)
C32A C31A H31A 119.4
C30A C31A H31A 119.4
C31A C32A C27A 121.4(3)
C31A C32A H32A 119.3
C27A C32A H32A 119.3
C34A C33A C30A 114.3(3)
C34A C33A H33A 108.7
C30A C33A H33A 108.7
C34A C33A H33B 108.7
C30A C33A H33B 108.7
H33A C33A H33B 107.6
C33A C34A C35A 114.2(3)
C33A C34A H34A 108.7
C35A C34A H34A 108.7
C33A C34A H34B 108.7
C35A C34A H34B 108.7
H34A C34A H34B 107.6
C36A C35A C34A 113.1(3)
C36A C35A H35A 109.0
C34A C35A H35A 109.0
C36A C35A H35B 109.0
C34A C35A H35B 109.0
H35A C35A H35B 107.8
C35A C36A C37A 114.6(3)
C35A C36A H36A 108.6
C37A C36A H36A 108.6
C35A C36A H36B 108.6
C37A C36A H36B 108.6
H36A C36A H36B 107.6
C36A C37A H37A 109.5
C36A C37A H37B 109.5
H37A C37A H37B 109.5
C36A C37A H37C 109.5
H37A C37A H37C 109.5
H37B C37A H37C 109.5
C2B C1B H1BA 109.5
C2B C1B H1BB 109.5
H1BA C1B H1BB 109.5
C2B C1B H1BC 109.5
H1BA C1B H1BC 109.5
H1BB C1B H1BC 109.5
C3B C2B C1B 112.6(3)
C3B C2B H2BA 109.1
C1B C2B H2BA 109.1
C3B C2B H2BB 109.1
C1B C2B H2BB 109.1
H2BA C2B H2BB 107.8
C2B C3B C4B 115.6(3)
C2B C3B H3BA 108.4
C4B C3B H3BA 108.4
C2B C3B H3BB 108.4
C4B C3B H3BB 108.4
H3BA C3B H3BB 107.4
C5B C4B C3B 112.3(3)
C5B C4B H4BA 109.1
C3B C4B H4BA 109.1
C5B C4B H4BB 109.1
C3B C4B H4BB 109.1
H4BA C4B H4BB 107.9
C4B C5B C6B 116.6(3)
C4B C5B H5BA 108.1
C6B C5B H5BA 108.1
C4B C5B H5BB 108.1
C6B C5B H5BB 108.1
H5BA C5B H5BB 107.3
C7B C6B C11B 117.3(3)
C7B C6B C5B 121.1(4)
C11B C6B C5B 121.6(3)
C8B C7B C6B 121.7(3)
C8B C7B H7B 119.1
C6B C7B H7B 119.1
C7B C8B C9B 121.3(3)
C7B C8B H8B 119.3
C9B C8B H8B 119.3
C8B C9B C10B 117.2(3)
C8B C9B C12B 121.6(3)
C10B C9B C12B 121.3(3)
C11B C10B C9B 121.1(3)
C11B C10B H10B 119.4
C9B C10B H10B 119.4
C10B C11B C6B 121.3(3)
C10B C11B H11B 119.4
C6B C11B H11B 119.4
C13B C12B C17B 119.4(3)
C13B C12B C9B 120.5(3)
C17B C12B C9B 120.0(3)
C14B C13B C12B 119.6(3)
C14B C13B H13B 120.2
C12B C13B H13B 120.2
C13B C14B C15B 120.7(3)
C13B C14B C18B 128.1(3)
C15B C14B C18B 111.1(3)
C16B C15B C14B 120.0(3)
C16B C15B C26B 131.3(3)
C14B C15B C26B 108.5(3)
C17B C16B C15B 119.2(3)
C17B C16B H16B 120.4
C15B C16B H16B 120.4
C16B C17B C12B 121.0(3)
C16B C17B H17B 119.5
C12B C17B H17B 119.5
C21B C18B C14B 101.0(2)
C21B C18B C19B 112.2(3)
C14B C18B C19B 112.5(3)
C21B C18B C20B 110.4(3)
C14B C18B C20B 111.4(3)
C19B C18B C20B 109.1(3)
C18B C19B H19D 109.5
C18B C19B H19E 109.5
H19D C19B H19E 109.5
C18B C19B H19F 109.5
H19D C19B H19F 109.5
H19E C19B H19F 109.5
C18B C20B H20D 109.5
C18B C20B H20E 109.5
H20D C20B H20E 109.5
C18B C20B H20F 109.5
H20D C20B H20F 109.5
H20E C20B H20F 109.5
C22B C21B C26B 120.3(3)
C22B C21B C18B 128.7(3)
C26B C21B C18B 111.0(3)
C21B C22B C23B 120.3(3)
C21B C22B H22B 119.8
C23B C22B H22B 119.8
C22B C23B C24B 118.3(3)
C22B C23B C27B 121.2(3)
C24B C23B C27B 120.5(3)
C25B C24B C23B 121.9(3)
C25B C24B H24B 119.1
C23B C24B H24B 119.1
C24B C25B C26B 118.9(3)
C24B C25B H25B 120.5
C26B C25B H25B 120.5
C25B C26B C21B 120.3(3)
C25B C26B C15B 131.5(3)
C21B C26B C15B 108.1(3)
C28B C27B C32B 117.1(3)
C28B C27B C23B 121.3(3)
C32B C27B C23B 121.6(3)
C29B C28B C27B 121.3(3)
C29B C28B H28B 119.3
C27B C28B H28B 119.3
C28B C29B C30B 121.4(3)
C28B C29B H29B 119.3
C30B C29B H29B 119.3
C31B C30B C29B 117.3(3)
C31B C30B C33B 119.9(3)
C29B C30B C33B 122.8(3)
C32B C31B C30B 121.6(3)
C32B C31B H31B 119.2
C30B C31B H31B 119.2
C31B C32B C27B 121.3(3)
C31B C32B H32B 119.4
C27B C32B H32B 119.4
C34B C33B C30B 117.2(3)
C34B C33B H33C 108.0
C30B C33B H33C 108.0
C34B C33B H33D 108.0
C30B C33B H33D 108.0
H33C C33B H33D 107.2
C33B C34B C35B 117.0(3)
C33B C34B H34C 108.0
C35B C34B H34C 108.0
C33B C34B H34D 108.0
C35B C34B H34D 108.0
H34C C34B H34D 107.3
C36B C35B C34B 117.9(3)
C36B C35B H35C 107.8
C34B C35B H35C 107.8
C36B C35B H35D 107.8
C34B C35B H35D 107.8
H35C C35B H35D 107.2
C35B C36B C37B 118.6(4)
C35B C36B H36C 107.7
C37B C36B H36C 107.7
C35B C36B H36D 107.7
C37B C36B H36D 107.7
H36C C36B H36D 107.1
C36B C37B H37D 109.5
C36B C37B H37E 109.5
H37D C37B H37E 109.5
C36B C37B H37F 109.5
H37D C37B H37F 109.5
H37E C37B H37F 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1A C2A 1.487(6)
C1A H1AA 0.9800
C1A H1AB 0.9800
C1A H1AC 0.9800
C2A C3A 1.453(6)
C2A H2AA 0.9900
C2A H2AB 0.9900
C3A C4A 1.525(5)
C3A H3AA 0.9900
C3A H3AB 0.9900
C4A C5A 1.430(6)
C4A H4AA 0.9900
C4A H4AB 0.9900
C5A C6A 1.528(5)
C5A H5AA 0.9900
C5A H5AB 0.9900
C6A C7A 1.385(5)
C6A C11A 1.390(6)
C7A C8A 1.382(5)
C7A H7A 0.9500
C8A C9A 1.400(5)
C8A H8A 0.9500
C9A C10A 1.398(4)
C9A C12A 1.485(4)
C10A C11A 1.389(5)
C10A H10A 0.9500
C11A H11A 0.9500
C12A C17A 1.394(4)
C12A C13A 1.412(4)
C13A C14A 1.383(4)
C13A H13A 0.9500
C14A C15A 1.407(4)
C14A C18A 1.525(4)
C15A C16A 1.389(4)
C15A C26A 1.470(4)
C16A C17A 1.387(4)
C16A H16A 0.9500
C17A H17A 0.9500
C18A C21A 1.528(4)
C18A C19A 1.538(4)
C18A C20A 1.540(4)
C19A H19A 0.9800
C19A H19B 0.9800
C19A H19C 0.9800
C20A H20A 0.9800
C20A H20B 0.9800
C20A H20C 0.9800
C21A C22A 1.382(4)
C21A C26A 1.406(4)
C22A C23A 1.408(4)
C22A H22A 0.9500
C23A C24A 1.403(4)
C23A C27A 1.484(4)
C24A C25A 1.388(4)
C24A H24A 0.9500
C25A C26A 1.391(4)
C25A H25A 0.9500
C27A C32A 1.389(4)
C27A C28A 1.409(4)
C28A C29A 1.384(4)
C28A H28A 0.9500
C29A C30A 1.390(4)
C29A H29A 0.9500
C30A C31A 1.394(5)
C30A C33A 1.516(4)
C31A C32A 1.388(4)
C31A H31A 0.9500
C32A H32A 0.9500
C33A C34A 1.514(5)
C33A H33A 0.9900
C33A H33B 0.9900
C34A C35A 1.526(4)
C34A H34A 0.9900
C34A H34B 0.9900
C35A C36A 1.504(5)
C35A H35A 0.9900
C35A H35B 0.9900
C36A C37A 1.510(5)
C36A H36A 0.9900
C36A H36B 0.9900
C37A H37A 0.9800
C37A H37B 0.9800
C37A H37C 0.9800
C1B C2B 1.518(5)
C1B H1BA 0.9800
C1B H1BB 0.9800
C1B H1BC 0.9800
C2B C3B 1.492(5)
C2B H2BA 0.9900
C2B H2BB 0.9900
C3B C4B 1.526(5)
C3B H3BA 0.9900
C3B H3BB 0.9900
C4B C5B 1.510(5)
C4B H4BA 0.9900
C4B H4BB 0.9900
C5B C6B 1.509(5)
C5B H5BA 0.9900
C5B H5BB 0.9900
C6B C7B 1.387(5)
C6B C11B 1.396(5)
C7B C8B 1.379(5)
C7B H7B 0.9500
C8B C9B 1.395(5)
C8B H8B 0.9500
C9B C10B 1.400(4)
C9B C12B 1.490(4)
C10B C11B 1.385(5)
C10B H10B 0.9500
C11B H11B 0.9500
C12B C13B 1.393(4)
C12B C17B 1.407(4)
C13B C14B 1.389(4)
C13B H13B 0.9500
C14B C15B 1.401(4)
C14B C18B 1.525(4)
C15B C16B 1.393(4)
C15B C26B 1.472(4)
C16B C17B 1.388(4)
C16B H16B 0.9500
C17B H17B 0.9500
C18B C21B 1.525(4)
C18B C19B 1.537(5)
C18B C20B 1.538(4)
C19B H19D 0.9800
C19B H19E 0.9800
C19B H19F 0.9800
C20B H20D 0.9800
C20B H20E 0.9800
C20B H20F 0.9800
C21B C22B 1.381(4)
C21B C26B 1.409(4)
C22B C23B 1.405(4)
C22B H22B 0.9500
C23B C24B 1.407(5)
C23B C27B 1.484(4)
C24B C25B 1.385(4)
C24B H24B 0.9500
C25B C26B 1.388(4)
C25B H25B 0.9500
C27B C28B 1.395(4)
C27B C32B 1.400(4)
C28B C29B 1.378(4)
C28B H28B 0.9500
C29B C30B 1.399(4)
C29B H29B 0.9500
C30B C31B 1.385(4)
C30B C33B 1.510(4)
C31B C32B 1.380(4)
C31B H31B 0.9500
C32B H32B 0.9500
C33B C34B 1.467(5)
C33B H33C 0.9900
C33B H33D 0.9900
C34B C35B 1.503(5)
C34B H34C 0.9900
C34B H34D 0.9900
C35B C36B 1.437(5)
C35B H35C 0.9900
C35B H35D 0.9900
C36B C37B 1.486(5)
C36B H36C 0.9900
C36B H36D 0.9900
C37B H37D 0.9800
C37B H37E 0.9800
C37B H37F 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1A C2A C3A C4A 174.6(4)
C2A C3A C4A C5A 176.5(5)
C3A C4A C5A C6A 176.6(4)
C4A C5A C6A C7A -144.7(5)
C4A C5A C6A C11A 38.6(7)
C11A C6A C7A C8A 0.9(6)
C5A C6A C7A C8A -176.1(4)
C6A C7A C8A C9A 0.3(6)
C7A C8A C9A C10A -2.0(5)
C7A C8A C9A C12A 177.4(3)
C8A C9A C10A C11A 2.5(5)
C12A C9A C10A C11A -176.8(3)
C9A C10A C11A C6A -1.4(6)
C7A C6A C11A C10A -0.3(6)
C5A C6A C11A C10A 176.4(4)
C10A C9A C12A C17A -37.6(5)
C8A C9A C12A C17A 143.1(3)
C10A C9A C12A C13A 140.5(3)
C8A C9A C12A C13A -38.8(4)
C17A C12A C13A C14A 1.4(4)
C9A C12A C13A C14A -176.7(3)
C12A C13A C14A C15A -0.9(4)
C12A C13A C14A C18A 175.6(3)
C13A C14A C15A C16A -0.6(4)
C18A C14A C15A C16A -177.7(3)
C13A C14A C15A C26A 175.3(3)
C18A C14A C15A C26A -1.8(3)
C14A C15A C16A C17A 1.5(4)
C26A C15A C16A C17A -173.1(3)
C15A C16A C17A C12A -1.1(5)
C13A C12A C17A C16A -0.4(5)
C9A C12A C17A C16A 177.7(3)
C13A C14A C18A C21A -173.4(3)
C15A C14A C18A C21A 3.4(3)
C13A C14A C18A C19A -55.0(4)
C15A C14A C18A C19A 121.9(3)
C13A C14A C18A C20A 68.4(4)
C15A C14A C18A C20A -114.8(3)
C14A C18A C21A C22A 173.9(3)
C19A C18A C21A C22A 55.3(4)
C20A C18A C21A C22A -67.1(4)
C14A C18A C21A C26A -3.9(3)
C19A C18A C21A C26A -122.4(3)
C20A C18A C21A C26A 115.1(3)
C26A C21A C22A C23A 0.6(4)
C18A C21A C22A C23A -177.0(3)
C21A C22A C23A C24A -2.3(4)
C21A C22A C23A C27A 175.8(3)
C22A C23A C24A C25A 2.0(4)
C27A C23A C24A C25A -176.0(3)
C23A C24A C25A C26A 0.0(4)
C24A C25A C26A C21A -1.7(4)
C24A C25A C26A C15A 173.7(3)
C22A C21A C26A C25A 1.4(4)
C18A C21A C26A C25A 179.4(3)
C22A C21A C26A C15A -174.9(3)
C18A C21A C26A C15A 3.0(3)
C16A C15A C26A C25A -1.4(5)
C14A C15A C26A C25A -176.6(3)
C16A C15A C26A C21A 174.4(3)
C14A C15A C26A C21A -0.7(3)
C24A C23A C27A C32A 32.4(4)
C22A C23A C27A C32A -145.7(3)
C24A C23A C27A C28A -149.2(3)
C22A C23A C27A C28A 32.8(4)
C32A C27A C28A C29A -0.1(4)
C23A C27A C28A C29A -178.6(3)
C27A C28A C29A C30A 0.7(5)
C28A C29A C30A C31A -1.0(5)
C28A C29A C30A C33A 179.9(3)
C29A C30A C31A C32A 0.6(5)
C33A C30A C31A C32A 179.7(3)
C30A C31A C32A C27A 0.1(5)
C28A C27A C32A C31A -0.3(5)
C23A C27A C32A C31A 178.2(3)
C29A C30A C33A C34A 65.9(4)
C31A C30A C33A C34A -113.2(4)
C30A C33A C34A C35A -176.2(3)
C33A C34A C35A C36A -179.7(3)
C34A C35A C36A C37A -180.0(3)
C1B C2B C3B C4B -179.8(3)
C2B C3B C4B C5B 178.7(4)
C3B C4B C5B C6B 178.9(3)
C4B C5B C6B C7B -90.1(5)
C4B C5B C6B C11B 91.2(5)
C11B C6B C7B C8B 1.5(5)
C5B C6B C7B C8B -177.3(3)
C6B C7B C8B C9B 0.8(6)
C7B C8B C9B C10B -2.1(5)
C7B C8B C9B C12B 176.1(3)
C8B C9B C10B C11B 1.0(5)
C12B C9B C10B C11B -177.2(3)
C9B C10B C11B C6B 1.3(5)
C7B C6B C11B C10B -2.5(5)
C5B C6B C11B C10B 176.3(3)
C8B C9B C12B C13B -144.6(3)
C10B C9B C12B C13B 33.6(4)
C8B C9B C12B C17B 32.9(4)
C10B C9B C12B C17B -149.0(3)
C17B C12B C13B C14B -1.5(4)
C9B C12B C13B C14B 176.0(3)
C12B C13B C14B C15B 0.3(4)
C12B C13B C14B C18B -176.2(3)
C13B C14B C15B C16B 1.3(4)
C18B C14B C15B C16B 178.3(3)
C13B C14B C15B C26B -173.8(3)
C18B C14B C15B C26B 3.2(3)
C14B C15B C16B C17B -1.5(4)
C26B C15B C16B C17B 172.3(3)
C15B C16B C17B C12B 0.3(4)
C13B C12B C17B C16B 1.3(4)
C9B C12B C17B C16B -176.3(3)
C13B C14B C18B C21B 171.6(3)
C15B C14B C18B C21B -5.2(3)
C13B C14B C18B C19B 51.7(4)
C15B C14B C18B C19B -125.0(3)
C13B C14B C18B C20B -71.2(4)
C15B C14B C18B C20B 112.1(3)
C14B C18B C21B C22B -172.3(3)
C19B C18B C21B C22B -52.2(4)
C20B C18B C21B C22B 69.7(4)
C14B C18B C21B C26B 5.4(3)
C19B C18B C21B C26B 125.5(3)
C20B C18B C21B C26B -112.5(3)
C26B C21B C22B C23B 0.1(4)
C18B C21B C22B C23B 177.7(3)
C21B C22B C23B C24B 1.6(4)
C21B C22B C23B C27B -175.7(3)
C22B C23B C24B C25B -1.6(4)
C27B C23B C24B C25B 175.7(3)
C23B C24B C25B C26B -0.1(5)
C24B C25B C26B C21B 1.9(4)
C24B C25B C26B C15B -173.0(3)
C22B C21B C26B C25B -1.9(4)
C18B C21B C26B C25B -179.9(3)
C22B C21B C26B C15B 174.1(3)
C18B C21B C26B C15B -3.9(3)
C16B C15B C26B C25B 1.4(6)
C14B C15B C26B C25B 175.8(3)
C16B C15B C26B C21B -173.9(3)
C14B C15B C26B C21B 0.4(3)
C22B C23B C27B C28B 148.6(3)
C24B C23B C27B C28B -28.7(4)
C22B C23B C27B C32B -30.5(4)
C24B C23B C27B C32B 152.2(3)
C32B C27B C28B C29B -0.7(5)
C23B C27B C28B C29B -179.8(3)
C27B C28B C29B C30B -0.5(5)
C28B C29B C30B C31B 1.4(5)
C28B C29B C30B C33B -178.5(3)
C29B C30B C31B C32B -1.2(5)
C33B C30B C31B C32B 178.7(3)
C30B C31B C32B C27B 0.1(5)
C28B C27B C32B C31B 0.9(5)
C23B C27B C32B C31B 179.9(3)
C31B C30B C33B C34B 169.2(4)
C29B C30B C33B C34B -10.9(6)
C30B C33B C34B C35B -179.1(4)
C33B C34B C35B C36B -174.1(5)
C34B C35B C36B C37B -175.8(5)
_cod_database_fobs_code 2021785