#------------------------------------------------------------------------------
#$Date: 2020-06-23 04:46:08 +0300 (Tue, 23 Jun 2020) $
#$Revision: 253345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240764.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_7240764
loop_
_publ_author_name
'Bouanga Boudiombo, Jacky S.'
'Su, Hong'
'Ravenscroft, N.'
'Bourne, Susan A.'
'Nassimbeni, Luigi'
_publ_section_title
;
 Invitation to Submit: The Cambridge Structural Database Selective
 enclathration of xylenols: synergistic effects of mixed hosts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00510J
_journal_year                    2020
_chemical_formula_sum            'C88 H78 O9'
_chemical_formula_weight         1279.50
_chemical_name_systematic
;
 '4,4-isopropylidene bisphenol-4,4'-(9-fluorenylidene) bisphenol-2,6-xylenol-3,5-xylenol'
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0580(9)
_cell_length_b                   15.5380(6)
_cell_length_c                   21.2490(10)
_cell_measurement_reflns_used    80326
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.370
_cell_measurement_theta_min      0.978
_cell_volume                     6876.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         0.978
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         17204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+1.3876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11140
_reflns_number_total             17204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00510j2.cif
_cod_data_source_block           H1H226xyl35xyl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240764
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.986
_exptl_absorpt_special_details   'SADABS (Sheldrick, 1996)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.37756(6) 0.42557(7) -0.03799(6) 0.0363(3) Uani 1 1 d . . . . .
C1 C 0.40624(7) 0.49872(9) -0.00938(8) 0.0283(3) Uani 1 1 d . . . . .
H1 H 0.3670(10) 0.3878(14) -0.0078(11) 0.073(7) Uiso 1 1 d . . . . .
H53 H 0.1545(10) -0.1237(15) -0.0005(11) 0.070(7) Uiso 1 1 d . . . . .
H41 H 0.2204(10) 0.4869(14) -0.0552(11) 0.060(7) Uiso 1 1 d . . . . .
H91 H 0.3100(15) 0.4626(18) -0.0941(14) 0.109(11) Uiso 1 1 d . . . . .
C2 C 0.41143(8) 0.56926(10) -0.04784(8) 0.0330(4) Uani 1 1 d . . . . .
H2 H 0.398003 0.565561 -0.092440 0.040 Uiso 1 1 calc R U . . .
C3 C 0.43624(7) 0.64503(10) -0.02094(8) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.439332 0.693420 -0.047651 0.038 Uiso 1 1 calc R U . . .
C4 C 0.45688(7) 0.65298(9) 0.04394(7) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.45369(7) 0.58010(10) 0.08079(8) 0.0306(3) Uani 1 1 d . . . . .
H5 H 0.468937 0.582780 0.125108 0.037 Uiso 1 1 calc R U . . .
C6 C 0.42875(7) 0.50316(10) 0.05460(8) 0.0314(3) Uani 1 1 d . . . . .
H6 H 0.427274 0.453851 0.080781 0.038 Uiso 1 1 calc R U . . .
C7 C 0.48130(7) 0.74049(9) 0.07047(8) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.54168(7) 0.76468(11) 0.04204(9) 0.0375(4) Uani 1 1 d . . . . .
H8A H 0.575602 0.722511 0.055404 0.056 Uiso 1 1 calc R U . . .
H8B H 0.556270 0.822007 0.057021 0.056 Uiso 1 1 calc R U . . .
H8C H 0.531770 0.764983 -0.004498 0.056 Uiso 1 1 calc R U . . .
C9 C 0.49968(8) 0.73806(11) 0.14328(8) 0.0385(4) Uani 1 1 d . . . . .
H9A H 0.462086 0.721783 0.162834 0.058 Uiso 1 1 calc R U . . .
H9B H 0.514698 0.795062 0.158630 0.058 Uiso 1 1 calc R U . . .
H9C H 0.533974 0.695782 0.154752 0.058 Uiso 1 1 calc R U . . .
C10 C 0.42747(7) 0.80699(9) 0.05376(7) 0.0261(3) Uani 1 1 d . . . . .
C11 C 0.43174(7) 0.87606(10) 0.01348(8) 0.0336(4) Uani 1 1 d . . . . .
H11 H 0.469420 0.882890 -0.005703 0.040 Uiso 1 1 calc R U . . .
C12 C 0.38249(8) 0.93557(10) 0.00036(8) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.386412 0.982276 -0.027666 0.043 Uiso 1 1 calc R U . . .
O13 O 0.28024(6) 0.98783(7) 0.01600(6) 0.0416(3) Uani 1 1 d . . . . .
C13 C 0.32819(7) 0.92651(10) 0.02811(8) 0.0301(3) Uani 1 1 d . . . . .
H13 H 0.2442(10) 0.9648(13) 0.0219(10) 0.056(6) Uiso 1 1 d . . . . .
H22 H 0.2908(10) 0.4084(14) 0.4826(10) 0.065(7) Uiso 1 1 d . . . . .
C14 C 0.32203(7) 0.85792(10) 0.06789(9) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.284186 0.851427 0.086864 0.044 Uiso 1 1 calc R U . . .
C15 C 0.37110(7) 0.79883(10) 0.07996(8) 0.0340(4) Uani 1 1 d . . . . .
H15 H 0.366255 0.751234 0.106908 0.041 Uiso 1 1 calc R U . . .
O16 O 0.33533(5) 0.29008(7) 0.03292(6) 0.0349(3) Uani 1 1 d . . . . .
C16 C 0.29262(7) 0.29710(9) 0.07621(7) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.3245(10) 0.2433(14) 0.0104(10) 0.060(6) Uiso 1 1 d . . . . .
H62 H 0.1935(10) 0.9131(14) -0.4831(11) 0.068(7) Uiso 1 1 d . . . . .
H56 H 0.1707(10) 0.7271(14) -0.0192(10) 0.063(7) Uiso 1 1 d . . . . .
C17 C 0.30674(8) 0.35374(10) 0.12589(8) 0.0357(4) Uani 1 1 d . . . . .
H17 H 0.345012 0.386900 0.129650 0.043 Uiso 1 1 calc R U . . .
C18 C 0.26561(8) 0.36279(10) 0.17043(8) 0.0341(4) Uani 1 1 d . . . . .
H18 H 0.275879 0.402528 0.204382 0.041 Uiso 1 1 calc R U . . .
C19 C 0.20957(7) 0.31490(9) 0.16647(7) 0.0231(3) Uani 1 1 d . . . . .
C20 C 0.19673(7) 0.25816(10) 0.11644(7) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.158980 0.223967 0.113002 0.040 Uiso 1 1 calc R U . . .
C21 C 0.23705(8) 0.24939(11) 0.07103(8) 0.0359(4) Uani 1 1 d . . . . .
H21 H 0.226449 0.210673 0.036478 0.043 Uiso 1 1 calc R U . . .
O22 O 0.30283(5) 0.35962(7) 0.46334(5) 0.0285(2) Uani 1 1 d . . . . .
C22 C 0.26673(7) 0.35420(9) 0.40404(7) 0.0236(3) Uani 1 1 d . . . . .
C23 C 0.28182(7) 0.29002(9) 0.36381(7) 0.0282(3) Uani 1 1 d . . . . .
H23 H 0.315434 0.250624 0.377842 0.034 Uiso 1 1 calc R U . . .
C24 C 0.24809(7) 0.28312(10) 0.30327(7) 0.0287(3) Uani 1 1 d . . . . .
H24 H 0.258892 0.238759 0.275959 0.034 Uiso 1 1 calc R U . . .
C25 C 0.19853(7) 0.33980(9) 0.28134(7) 0.0228(3) Uani 1 1 d . . . . .
C26 C 0.18305(7) 0.40238(9) 0.32303(7) 0.0261(3) Uani 1 1 d . . . . .
H26 H 0.148675 0.440880 0.309587 0.031 Uiso 1 1 calc R U . . .
C27 C 0.21675(7) 0.40989(9) 0.38395(7) 0.0274(3) Uani 1 1 d . . . . .
H27 H 0.205473 0.453257 0.411818 0.033 Uiso 1 1 calc R U . . .
C28 C 0.16220(7) 0.32884(9) 0.21395(7) 0.0234(3) Uani 1 1 d . . . . .
C29 C 0.11877(7) 0.40520(9) 0.19087(7) 0.0253(3) Uani 1 1 d . . . . .
C30 C 0.13552(8) 0.48964(10) 0.18138(7) 0.0310(3) Uani 1 1 d . . . . .
H30 H 0.179128 0.507369 0.189777 0.037 Uiso 1 1 calc R U . . .
C31 C 0.08766(9) 0.54801(11) 0.15940(8) 0.0400(4) Uani 1 1 d . . . . .
H31 H 0.098637 0.606400 0.153237 0.048 Uiso 1 1 calc R U . . .
C32 C 0.02422(9) 0.52267(12) 0.14630(9) 0.0456(5) Uani 1 1 d . . . . .
H32 H -0.007926 0.563787 0.131514 0.055 Uiso 1 1 calc R U . . .
C33 C 0.00715(8) 0.43811(12) 0.15450(9) 0.0427(4) Uani 1 1 d . . . . .
H33 H -0.036395 0.420476 0.144807 0.051 Uiso 1 1 calc R U . . .
C34 C 0.05472(7) 0.37916(10) 0.17719(7) 0.0305(3) Uani 1 1 d . . . . .
C35 C 0.05076(7) 0.28692(10) 0.19113(7) 0.0304(3) Uani 1 1 d . . . . .
C36 C -0.00220(8) 0.23284(11) 0.18710(9) 0.0409(4) Uani 1 1 d . . . . .
H36 H -0.044037 0.253481 0.171542 0.049 Uiso 1 1 calc R U . . .
C37 C 0.00747(9) 0.14819(12) 0.20628(9) 0.0436(4) Uani 1 1 d . . . . .
H37 H -0.028221 0.110369 0.204231 0.052 Uiso 1 1 calc R U . . .
C38 C 0.06814(9) 0.11807(11) 0.22830(9) 0.0427(4) Uani 1 1 d . . . . .
H38 H 0.073674 0.059783 0.241466 0.051 Uiso 1 1 calc R U . . .
C39 C 0.12133(8) 0.17142(10) 0.23159(8) 0.0336(4) Uani 1 1 d . . . . .
H39 H 0.163136 0.150031 0.246355 0.040 Uiso 1 1 calc R U . . .
C40 C 0.11228(7) 0.25666(9) 0.21287(7) 0.0257(3) Uani 1 1 d . . . . .
O41 O 0.19469(8) 0.49109(8) -0.02784(7) 0.0539(4) Uani 1 1 d . . . . .
C41 C 0.15168(9) 0.42371(10) -0.03862(8) 0.0378(4) Uani 1 1 d . . . . .
C42 C 0.15802(9) 0.36152(10) -0.08365(9) 0.0396(4) Uani 1 1 d . . . . .
H42 H 0.192445 0.364505 -0.107873 0.047 Uiso 1 1 calc R U . . .
C43 C 0.11444(8) 0.29528(10) -0.09337(8) 0.0358(4) Uani 1 1 d . . . . .
H43 H 0.119608 0.252420 -0.124098 0.043 Uiso 1 1 calc R U . . .
C44 C 0.06312(7) 0.28933(9) -0.05954(8) 0.0297(3) Uani 1 1 d . . . . .
C45 C 0.05842(8) 0.35230(10) -0.01391(8) 0.0383(4) Uani 1 1 d . . . . .
H45 H 0.024290 0.349375 0.010688 0.046 Uiso 1 1 calc R U . . .
C46 C 0.10210(9) 0.41901(11) -0.00346(8) 0.0419(4) Uani 1 1 d . . . . .
H46 H 0.097843 0.461365 0.027890 0.050 Uiso 1 1 calc R U . . .
C47 C 0.01613(7) 0.21412(10) -0.07254(8) 0.0326(4) Uani 1 1 d . . . . .
C48 C -0.04253(8) 0.22621(12) -0.03820(10) 0.0487(5) Uani 1 1 d . . . . .
H48A H -0.072906 0.178970 -0.049515 0.073 Uiso 1 1 calc R U . . .
H48B H -0.063433 0.281100 -0.051070 0.073 Uiso 1 1 calc R U . . .
H48C H -0.028683 0.226277 0.007905 0.073 Uiso 1 1 calc R U . . .
C49 C -0.00774(9) 0.20910(12) -0.14428(9) 0.0466(5) Uani 1 1 d . . . . .
H49A H 0.028238 0.194747 -0.166820 0.070 Uiso 1 1 calc R U . . .
H49B H -0.025844 0.264802 -0.159302 0.070 Uiso 1 1 calc R U . . .
H49C H -0.040868 0.164547 -0.152503 0.070 Uiso 1 1 calc R U . . .
C50 C 0.05018(7) 0.13086(9) -0.04752(8) 0.0279(3) Uani 1 1 d . . . . .
C51 C 0.08933(9) 0.13270(11) 0.01048(9) 0.0432(5) Uani 1 1 d . . . . .
H51 H 0.092520 0.184633 0.034338 0.052 Uiso 1 1 calc R U . . .
C52 C 0.12402(8) 0.06213(10) 0.03520(9) 0.0417(4) Uani 1 1 d . . . . .
H52 H 0.150579 0.065637 0.075341 0.050 Uiso 1 1 calc R U . . .
O53 O 0.16049(5) -0.07940(7) 0.02501(6) 0.0351(3) Uani 1 1 d . . . . .
C53 C 0.11978(7) -0.01337(9) 0.00117(8) 0.0284(3) Uani 1 1 d . . . . .
C54 C 0.07805(8) -0.01916(10) -0.05465(8) 0.0331(4) Uani 1 1 d . . . . .
H54 H 0.072538 -0.072446 -0.076694 0.040 Uiso 1 1 calc R U . . .
C55 C 0.04383(7) 0.05287(10) -0.07896(8) 0.0323(4) Uani 1 1 d . . . . .
H55 H 0.015501 0.048394 -0.117991 0.039 Uiso 1 1 calc R U . . .
O56 O 0.16115(5) 0.77341(7) -0.04354(5) 0.0345(3) Uani 1 1 d . . . . .
C56 C 0.20482(7) 0.78087(9) -0.08570(7) 0.0267(3) Uani 1 1 d . . . . .
C57 C 0.19159(8) 0.84013(10) -0.13396(8) 0.0349(4) Uani 1 1 d . . . . .
H57 H 0.153595 0.873826 -0.137254 0.042 Uiso 1 1 calc R U . . .
C58 C 0.23342(8) 0.85067(10) -0.17755(8) 0.0334(4) Uani 1 1 d . . . . .
H58 H 0.223969 0.892037 -0.210524 0.040 Uiso 1 1 calc R U . . .
C59 C 0.28919(7) 0.80184(9) -0.17415(7) 0.0245(3) Uani 1 1 d . . . . .
C60 C 0.30131(7) 0.74297(10) -0.12534(7) 0.0303(3) Uani 1 1 d . . . . .
H60 H 0.339050 0.708769 -0.122107 0.036 Uiso 1 1 calc R U . . .
C61 C 0.26009(8) 0.73227(10) -0.08095(8) 0.0343(4) Uani 1 1 d . . . . .
H61 H 0.269788 0.691741 -0.047430 0.041 Uiso 1 1 calc R U . . .
O62 O 0.18650(5) 0.86299(7) -0.46510(5) 0.0316(3) Uani 1 1 d . . . . .
C62 C 0.22595(7) 0.85395(9) -0.40789(7) 0.0247(3) Uani 1 1 d . . . . .
C63 C 0.27655(7) 0.90859(9) -0.38824(7) 0.0286(3) Uani 1 1 d . . . . .
H63 H 0.286559 0.953773 -0.415250 0.034 Uiso 1 1 calc R U . . .
C64 C 0.31286(7) 0.89723(9) -0.32869(7) 0.0267(3) Uani 1 1 d . . . . .
H64 H 0.347496 0.935343 -0.315276 0.032 Uiso 1 1 calc R U . . .
C65 C 0.29964(7) 0.83144(9) -0.28840(7) 0.0232(3) Uani 1 1 d . . . . .
C66 C 0.24949(7) 0.77550(9) -0.31060(7) 0.0269(3) Uani 1 1 d . . . . .
H66 H 0.240270 0.728842 -0.284497 0.032 Uiso 1 1 calc R U . . .
C67 C 0.21304(7) 0.78624(9) -0.36940(7) 0.0270(3) Uani 1 1 d . . . . .
H67 H 0.179133 0.747303 -0.383508 0.032 Uiso 1 1 calc R U . . .
C68 C 0.33670(7) 0.81815(9) -0.22149(7) 0.0245(3) Uani 1 1 d . . . . .
C69 C 0.37907(7) 0.89434(10) -0.19642(7) 0.0269(3) Uani 1 1 d . . . . .
C70 C 0.36136(8) 0.97885(10) -0.18698(7) 0.0325(4) Uani 1 1 d . . . . .
H70 H 0.317929 0.996566 -0.197640 0.039 Uiso 1 1 calc R U . . .
C71 C 0.40823(9) 1.03688(11) -0.16173(8) 0.0405(4) Uani 1 1 d . . . . .
H71 H 0.396960 1.095271 -0.156056 0.049 Uiso 1 1 calc R U . . .
C72 C 0.47125(9) 1.01085(12) -0.14466(9) 0.0449(5) Uani 1 1 d . . . . .
H72 H 0.502683 1.051513 -0.127210 0.054 Uiso 1 1 calc R U . . .
C73 C 0.48899(8) 0.92649(12) -0.15268(9) 0.0414(4) Uani 1 1 d . . . . .
H73 H 0.532150 0.908610 -0.140219 0.050 Uiso 1 1 calc R U . . .
C74 C 0.44250(7) 0.86802(10) -0.17936(7) 0.0306(3) Uani 1 1 d . . . . .
C75 C 0.44754(7) 0.77637(10) -0.19454(7) 0.0295(3) Uani 1 1 d . . . . .
C76 C 0.50042(8) 0.72213(11) -0.18789(8) 0.0377(4) Uani 1 1 d . . . . .
H76 H 0.541538 0.742415 -0.169467 0.045 Uiso 1 1 calc R U . . .
C77 C 0.49210(8) 0.63780(11) -0.20865(8) 0.0392(4) Uani 1 1 d . . . . .
H77 H 0.527861 0.599888 -0.204708 0.047 Uiso 1 1 calc R U . . .
C78 C 0.43206(8) 0.60849(11) -0.23505(8) 0.0367(4) Uani 1 1 d . . . . .
H78 H 0.427194 0.550615 -0.249365 0.044 Uiso 1 1 calc R U . . .
C79 C 0.37873(8) 0.66211(10) -0.24105(8) 0.0311(3) Uani 1 1 d . . . . .
H79 H 0.337564 0.641319 -0.258888 0.037 Uiso 1 1 calc R U . . .
C80 C 0.38682(7) 0.74658(9) -0.22045(7) 0.0257(3) Uani 1 1 d . . . . .
O81 O 0.2744(4) 0.4872(5) -0.1339(4) 0.0384(18) Uani 0.344(3) 1 d . . P A 1
C81 C 0.2632(6) 0.4941(7) -0.1990(4) 0.038(2) Uani 0.344(3) 1 d . . P A 1
C82 C 0.3090(3) 0.4515(5) -0.2326(4) 0.0293(15) Uani 0.344(3) 1 d . . P A 1
C83 C 0.2982(4) 0.4585(6) -0.2973(4) 0.045(2) Uani 0.344(3) 1 d . . P A 1
H83 H 0.326949 0.431622 -0.321645 0.054 Uiso 0.344(3) 1 calc R U P A 1
C84 C 0.2457(5) 0.5043(6) -0.3284(4) 0.054(2) Uani 0.344(3) 1 d . . P A 1
H84 H 0.238974 0.508380 -0.373519 0.065 Uiso 0.344(3) 1 calc R U P A 1
C85 C 0.2016(7) 0.5454(9) -0.2918(8) 0.051(3) Uani 0.344(3) 1 d . . P A 1
H85 H 0.165451 0.575051 -0.313599 0.061 Uiso 0.344(3) 1 calc R U P A 1
C86 C 0.2103(9) 0.5428(12) -0.2274(11) 0.062(6) Uani 0.344(3) 1 d . . P A 1
C87 C 0.3666(2) 0.4035(3) -0.2011(3) 0.0412(13) Uani 0.344(3) 1 d . . P A 1
H87A H 0.397513 0.444204 -0.178620 0.062 Uiso 0.344(3) 1 calc R U P A 1
H87B H 0.386527 0.372698 -0.233349 0.062 Uiso 0.344(3) 1 calc R U P A 1
H87C H 0.353440 0.362172 -0.170649 0.062 Uiso 0.344(3) 1 calc R U P A 1
C88 C 0.1685(3) 0.5804(4) -0.1880(3) 0.0587(19) Uani 0.344(3) 1 d . . P A 1
H88A H 0.134336 0.612259 -0.214497 0.088 Uiso 0.344(3) 1 calc R U P A 1
H88B H 0.192970 0.619841 -0.157571 0.088 Uiso 0.344(3) 1 calc R U P A 1
H88C H 0.149474 0.534946 -0.164789 0.088 Uiso 0.344(3) 1 calc R U P A 1
O91 O 0.2769(3) 0.4901(4) -0.10620(16) 0.0382(8) Uani 0.656(3) 1 d . . P A 2
C91 C 0.26985(19) 0.4865(3) -0.1723(3) 0.0278(9) Uani 0.656(3) 1 d . . P A 2
C92 C 0.31070(17) 0.4394(2) -0.2023(2) 0.0333(8) Uani 0.656(3) 1 d . . P A 2
H92 H 0.344878 0.408284 -0.178382 0.040 Uiso 0.656(3) 1 calc R U P A 2
C93 C 0.3020(2) 0.4374(3) -0.2678(3) 0.0427(10) Uani 0.656(3) 1 d . . P A 2
C94 C 0.2521(3) 0.4827(3) -0.3015(2) 0.0493(11) Uani 0.656(3) 1 d . . P A 2
H94 H 0.246489 0.481516 -0.346665 0.059 Uiso 0.656(3) 1 calc R U P A 2
C95 C 0.2107(4) 0.5290(5) -0.2720(4) 0.0459(14) Uani 0.656(3) 1 d . . P A 2
C96 C 0.2194(4) 0.5307(5) -0.2071(5) 0.0352(14) Uani 0.656(3) 1 d . . P A 2
H96 H 0.190560 0.562498 -0.185645 0.042 Uiso 0.656(3) 1 calc R U P A 2
C97 C 0.34601(17) 0.3847(2) -0.30321(18) 0.0710(12) Uani 0.656(3) 1 d . . P A 2
H97A H 0.327262 0.327539 -0.312644 0.107 Uiso 0.656(3) 1 calc R U P A 2
H97B H 0.388037 0.378643 -0.276796 0.107 Uiso 0.656(3) 1 calc R U P A 2
H97C H 0.351168 0.413727 -0.343078 0.107 Uiso 0.656(3) 1 calc R U P A 2
C98 C 0.15392(17) 0.5781(2) -0.30715(17) 0.0655(11) Uani 0.656(3) 1 d . . P A 2
H98A H 0.166023 0.603855 -0.345772 0.098 Uiso 0.656(3) 1 calc R U P A 2
H98B H 0.141223 0.623597 -0.279591 0.098 Uiso 0.656(3) 1 calc R U P A 2
H98C H 0.117850 0.538525 -0.318748 0.098 Uiso 0.656(3) 1 calc R U P A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.99(14) . . ?
C6 C1 O1 122.69(14) . . ?
C2 C1 O1 117.33(14) . . ?
C3 C2 C1 119.41(15) . . ?
C2 C3 C4 122.13(14) . . ?
C5 C4 C3 117.06(14) . . ?
C5 C4 C7 124.04(14) . . ?
C3 C4 C7 118.91(13) . . ?
C4 C5 C6 121.65(15) . . ?
C1 C6 C5 119.64(14) . . ?
C4 C7 C8 109.00(12) . . ?
C4 C7 C10 108.41(11) . . ?
C8 C7 C10 111.75(13) . . ?
C4 C7 C9 111.68(13) . . ?
C8 C7 C9 107.58(13) . . ?
C10 C7 C9 108.45(12) . . ?
C11 C10 C15 117.12(14) . . ?
C11 C10 C7 123.48(13) . . ?
C15 C10 C7 119.40(13) . . ?
C10 C11 C12 121.78(14) . . ?
C13 C12 C11 119.48(14) . . ?
C12 C13 C14 120.26(14) . . ?
C12 C13 O13 118.80(14) . . ?
C14 C13 O13 120.94(14) . . ?
C15 C14 C13 119.57(15) . . ?
C14 C15 C10 121.76(14) . . ?
C17 C16 C21 119.48(14) . . ?
C17 C16 O16 118.28(14) . . ?
C21 C16 O16 122.24(14) . . ?
C16 C17 C18 120.37(14) . . ?
C17 C18 C19 121.18(14) . . ?
C20 C19 C18 117.31(14) . . ?
C20 C19 C28 121.67(13) . . ?
C18 C19 C28 120.93(13) . . ?
C19 C20 C21 122.07(14) . . ?
C16 C21 C20 119.58(14) . . ?
O22 C22 C23 117.72(13) . . ?
O22 C22 C27 122.55(13) . . ?
C23 C22 C27 119.73(13) . . ?
C24 C23 C22 120.00(13) . . ?
C23 C24 C25 121.37(14) . . ?
C26 C25 C24 117.72(13) . . ?
C26 C25 C28 122.94(12) . . ?
C24 C25 C28 119.30(12) . . ?
C25 C26 C27 121.30(13) . . ?
C22 C27 C26 119.85(13) . . ?
C25 C28 C29 113.91(11) . . ?
C25 C28 C40 110.00(11) . . ?
C29 C28 C40 100.70(11) . . ?
C25 C28 C19 110.30(11) . . ?
C29 C28 C19 108.28(11) . . ?
C40 C28 C19 113.40(12) . . ?
C30 C29 C34 120.29(14) . . ?
C30 C29 C28 128.93(13) . . ?
C34 C29 C28 110.75(13) . . ?
C29 C30 C31 118.85(15) . . ?
C32 C31 C30 121.03(16) . . ?
C33 C32 C31 120.55(16) . . ?
C32 C33 C34 118.89(16) . . ?
C33 C34 C29 120.37(15) . . ?
C33 C34 C35 130.81(15) . . ?
C29 C34 C35 108.82(13) . . ?
C36 C35 C40 121.05(15) . . ?
C36 C35 C34 130.32(15) . . ?
C40 C35 C34 108.61(13) . . ?
C37 C36 C35 118.37(16) . . ?
C38 C37 C36 120.83(16) . . ?
C37 C38 C39 121.08(16) . . ?
C38 C39 C40 118.69(15) . . ?
C39 C40 C35 119.96(14) . . ?
C39 C40 C28 128.91(13) . . ?
C35 C40 C28 111.10(13) . . ?
C46 C41 C42 119.95(16) . . ?
C46 C41 O41 118.88(15) . . ?
C42 C41 O41 121.17(16) . . ?
C43 C42 C41 119.86(16) . . ?
C42 C43 C44 121.75(15) . . ?
C43 C44 C45 117.10(15) . . ?
C43 C44 C47 119.35(14) . . ?
C45 C44 C47 123.53(15) . . ?
C46 C45 C44 121.69(16) . . ?
C41 C46 C45 119.62(16) . . ?
C44 C47 C49 109.06(13) . . ?
C44 C47 C50 108.93(12) . . ?
C49 C47 C50 111.64(14) . . ?
C44 C47 C48 111.40(14) . . ?
C49 C47 C48 108.02(14) . . ?
C50 C47 C48 107.80(13) . . ?
C51 C50 C55 116.96(14) . . ?
C51 C50 C47 118.64(14) . . ?
C55 C50 C47 124.39(14) . . ?
C52 C51 C50 122.54(16) . . ?
C53 C52 C51 119.28(15) . . ?
C54 C53 C52 119.66(14) . . ?
C54 C53 O53 123.46(14) . . ?
C52 C53 O53 116.84(14) . . ?
C53 C54 C55 120.01(14) . . ?
C50 C55 C54 121.28(14) . . ?
C57 C56 C61 119.82(14) . . ?
C57 C56 O56 117.32(13) . . ?
C61 C56 O56 122.86(13) . . ?
C56 C57 C58 120.06(14) . . ?
C57 C58 C59 121.23(14) . . ?
C60 C59 C58 117.54(14) . . ?
C60 C59 C68 122.30(13) . . ?
C58 C59 C68 120.06(13) . . ?
C59 C60 C61 121.86(14) . . ?
C56 C61 C60 119.49(14) . . ?
O62 C62 C63 122.98(13) . . ?
O62 C62 C67 117.03(13) . . ?
C63 C62 C67 119.98(13) . . ?
C62 C63 C64 119.65(14) . . ?
C65 C64 C63 121.45(13) . . ?
C64 C65 C66 117.46(13) . . ?
C64 C65 C68 123.43(13) . . ?
C66 C65 C68 119.11(13) . . ?
C67 C66 C65 121.62(14) . . ?
C66 C67 C62 119.78(13) . . ?
C69 C68 C80 101.04(11) . . ?
C69 C68 C65 114.20(12) . . ?
C80 C68 C65 111.55(12) . . ?
C69 C68 C59 107.54(12) . . ?
C80 C68 C59 112.56(12) . . ?
C65 C68 C59 109.70(11) . . ?
C70 C69 C74 120.54(14) . . ?
C70 C69 C68 128.84(14) . . ?
C74 C69 C68 110.55(13) . . ?
C71 C70 C69 118.73(15) . . ?
C72 C71 C70 120.82(16) . . ?
C73 C72 C71 120.78(16) . . ?
C72 C73 C74 118.86(16) . . ?
C69 C74 C73 120.24(15) . . ?
C69 C74 C75 108.99(13) . . ?
C73 C74 C75 130.76(15) . . ?
C76 C75 C80 120.94(14) . . ?
C76 C75 C74 130.56(14) . . ?
C80 C75 C74 108.49(13) . . ?
C77 C76 C75 118.71(15) . . ?
C78 C77 C76 120.39(15) . . ?
C77 C78 C79 121.22(15) . . ?
C80 C79 C78 118.61(15) . . ?
C79 C80 C75 120.12(14) . . ?
C79 C80 C68 129.10(13) . . ?
C75 C80 C68 110.77(13) . . ?
O81 C81 C86 118.7(15) . . ?
O81 C81 C82 115.8(9) . . ?
C86 C81 C82 125.5(12) . . ?
C83 C82 C81 115.9(8) . . ?
C83 C82 C87 119.7(8) . . ?
C81 C82 C87 124.4(7) . . ?
C82 C83 C84 121.4(9) . . ?
C83 C84 C85 119.8(8) . . ?
C86 C85 C84 122.0(11) . . ?
C85 C86 C81 115.4(17) . . ?
C85 C86 C88 125.3(14) . . ?
C81 C86 C88 119.2(16) . . ?
C92 C91 C96 120.4(6) . . ?
C92 C91 O91 121.0(5) . . ?
C96 C91 O91 118.6(6) . . ?
C91 C92 C93 119.2(4) . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 C97 119.7(5) . . ?
C92 C93 C97 120.9(4) . . ?
C95 C94 C93 121.8(4) . . ?
C94 C95 C96 118.7(6) . . ?
C94 C95 C98 123.6(6) . . ?
C96 C95 C98 117.7(7) . . ?
C95 C96 C91 120.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3848(18) . ?
C1 C6 1.374(2) . ?
C1 C2 1.381(2) . ?
C2 C3 1.378(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.384(2) . ?
C4 C7 1.532(2) . ?
C5 C6 1.389(2) . ?
C7 C8 1.533(2) . ?
C7 C10 1.536(2) . ?
C7 C9 1.539(2) . ?
C10 C11 1.384(2) . ?
C10 C15 1.389(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.369(2) . ?
O13 C13 1.3847(18) . ?
C13 C14 1.378(2) . ?
C14 C15 1.378(2) . ?
O16 C16 1.3823(18) . ?
C16 C17 1.373(2) . ?
C16 C21 1.376(2) . ?
C17 C18 1.381(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.377(2) . ?
C19 C28 1.535(2) . ?
C20 C21 1.383(2) . ?
O22 C22 1.3749(17) . ?
C22 C23 1.380(2) . ?
C22 C27 1.381(2) . ?
C23 C24 1.379(2) . ?
C24 C25 1.3923(19) . ?
C25 C26 1.386(2) . ?
C25 C28 1.5304(19) . ?
C26 C27 1.386(2) . ?
C28 C29 1.5337(19) . ?
C28 C40 1.535(2) . ?
C29 C30 1.381(2) . ?
C29 C34 1.397(2) . ?
C30 C31 1.385(2) . ?
C31 C32 1.381(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.390(2) . ?
C34 C35 1.468(2) . ?
C35 C36 1.389(2) . ?
C35 C40 1.391(2) . ?
C36 C37 1.383(2) . ?
C37 C38 1.376(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.388(2) . ?
O41 C41 1.381(2) . ?
C41 C46 1.373(3) . ?
C41 C42 1.380(2) . ?
C42 C43 1.374(2) . ?
C43 C44 1.386(2) . ?
C44 C45 1.391(2) . ?
C44 C47 1.530(2) . ?
C45 C46 1.382(2) . ?
C47 C49 1.535(2) . ?
C47 C50 1.536(2) . ?
C47 C48 1.536(2) . ?
C50 C51 1.378(2) . ?
C50 C55 1.381(2) . ?
C51 C52 1.378(2) . ?
C52 C53 1.374(2) . ?
O53 C53 1.3843(17) . ?
C53 C54 1.371(2) . ?
C54 C55 1.389(2) . ?
O56 C56 1.3800(18) . ?
C56 C57 1.376(2) . ?
C56 C61 1.379(2) . ?
C57 C58 1.379(2) . ?
C58 C59 1.391(2) . ?
C59 C60 1.378(2) . ?
C59 C68 1.541(2) . ?
C60 C61 1.383(2) . ?
O62 C62 1.3746(17) . ?
C62 C63 1.378(2) . ?
C62 C67 1.384(2) . ?
C63 C64 1.390(2) . ?
C64 C65 1.388(2) . ?
C65 C66 1.3952(19) . ?
C65 C68 1.531(2) . ?
C66 C67 1.377(2) . ?
C68 C69 1.5302(19) . ?
C68 C80 1.531(2) . ?
C69 C70 1.388(2) . ?
C69 C74 1.393(2) . ?
C70 C71 1.385(2) . ?
C71 C72 1.384(3) . ?
C72 C73 1.380(3) . ?
C73 C74 1.393(2) . ?
C74 C75 1.467(2) . ?
C75 C76 1.387(2) . ?
C75 C80 1.394(2) . ?
C76 C77 1.385(2) . ?
C77 C78 1.383(2) . ?
C78 C79 1.389(2) . ?
C79 C80 1.386(2) . ?
O81 C81 1.374(7) . ?
C81 C86 1.408(14) . ?
C81 C82 1.441(16) . ?
C82 C83 1.363(9) . ?
C82 C87 1.495(8) . ?
C83 C84 1.397(12) . ?
C84 C85 1.44(2) . ?
C85 C86 1.35(2) . ?
C86 C88 1.43(2) . ?
O91 C91 1.392(5) . ?
C91 C92 1.357(6) . ?
C91 C96 1.385(6) . ?
C92 C93 1.378(5) . ?
C93 C94 1.376(6) . ?
C93 C97 1.516(6) . ?
C94 C95 1.352(11) . ?
C95 C96 1.364(10) . ?
C95 C98 1.519(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O16 0.92(2) 1.92(2) 2.8087(17) 163(2) . yes
O53 H53 O56 0.87(2) 1.86(2) 2.7126(17) 166(2) 1_545 yes
O41 H41 O81^a 0.85(2) 2.16(2) 3.002(8) 171(2) . yes
O41 H41 O91^b 0.85(2) 1.73(2) 2.573(5) 173(2) . yes
O81^a H91 O1 1.11(3) 1.81(3) 2.912(8) 171(3) . yes
O91^b H91 O1 0.83(3) 1.81(3) 2.587(5) 156(3) . yes
O13 H13 O53 0.86(2) 1.90(2) 2.7621(17) 173(2) 1_565 yes
O22 H22 O13 0.92(2) 1.79(2) 2.6932(16) 170(2) 4_576 yes
O16 H16 O22 0.88(2) 1.91(2) 2.7868(15) 178(2) 4_565 yes
O62 H62 O41 0.89(2) 1.77(2) 2.6488(17) 170(2) 4_575 yes
O56 H56 O62 0.89(2) 1.81(2) 2.7005(15) 175(2) 4_576 yes
C21 H21 O22 0.95 2.63 3.3103(19) 128.6 4_565 yes
C42 H42 O91^b 0.95 2.64 3.293(6) 126.6 . yes
O1 H1 O16 0.92(2) 1.92(2) 2.8087(17) 163(2) . yes
O53 H53 O56 0.87(2) 1.86(2) 2.7126(17) 166(2) 1_545 yes
O41 H41 O81^a 0.85(2) 2.16(2) 3.002(8) 171(2) . yes
O41 H41 O91^b 0.85(2) 1.73(2) 2.573(5) 173(2) . yes
O81^a H91 O1 1.11(3) 1.81(3) 2.912(8) 171(3) . yes
O91^b H91 O1 0.83(3) 1.81(3) 2.587(5) 156(3) . yes
O13 H13 O53 0.86(2) 1.90(2) 2.7621(17) 173(2) 1_565 yes
O22 H22 O13 0.92(2) 1.79(2) 2.6932(16) 170(2) 4_576 yes
O16 H16 O22 0.88(2) 1.91(2) 2.7868(15) 178(2) 4_565 yes
O62 H62 O41 0.89(2) 1.77(2) 2.6488(17) 170(2) 4_575 yes
O56 H56 O62 0.89(2) 1.81(2) 2.7005(15) 175(2) 4_576 yes
C21 H21 O22 0.95 2.63 3.3103(19) 128.6 4_565 yes
C42 H42 O91^b 0.95 2.64 3.293(6) 126.6 . yes
