#------------------------------------------------------------------------------
#$Date: 2020-03-27 05:52:10 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240213.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_7240213
loop_
_publ_author_name
'Guo, Mengfei'
'Zhang, Zaiyong'
'Chen, Zhaoqiang'
'Ding, Qiaoce'
'Lu, Liye'
'Zhang, Qi'
'Wang, Jian-Rong'
'Mei, Xuefeng'
_publ_section_title
;
 The axial chirality hidden in vitamin D and its application in cocrystal
 prediction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00229A
_journal_year                    2020
_chemical_formula_moiety         'C27 H44 O2, C27 H48 O'
_chemical_formula_sum            'C54 H92 O3'
_chemical_formula_weight         789.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9042(8)
_cell_length_b                   22.803(3)
_cell_length_c                   31.694(4)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.295
_cell_measurement_theta_min      2.200
_cell_volume                     4989.8(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18790
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1389 before and 0.1054 after correction. The Ratio of minimum to maximum transmission is 0.6116. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0683
_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/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                5945
_reflns_number_total             9809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00229a2.cif
_cod_data_source_block           BD
_cod_database_code               7240213
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.995
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 3(2)
 -2(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-H3 = O2-H2 = O1-H1
 0.86 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C3A(H3A), C3(H3B), C5A(H5A), C8A(H8A), C9A(H9A), C14(H14), C14A(H14A),
 C17A(H17A), C17(H17), C20(H20), C20A(H20A), C25A(H25A)
4.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1(H1A,H1B), C2(H2A,H2B), C2A(H2AA,H2AB), C4(H4A,H4B),
 C4A(H4AA,H4AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C9(H9B,H9C), C11(H11C,H11D),
 C11A(H11A,H11B), C12(H12C,H12D), C12A(H12A,H12B), C15A(H15A,H15B), C15(H15C,
 H15D), C16(H16C,H16D), C16A(H16A,H16B), C22(H22C,H22D), C22A(H22A,H22B),
 C23(H23C,H23D), C23A(H23A,H23B), C24(H24C,H24D), C24A(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
4.d X=CH2 refined with riding coordinates:
 C19(H19D,H19E)
4.e Idealised Me refined as rotating group:
 C18(H18D,H18E,H18F), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C21(H21D,
 H21E,H21F), C21A(H21A,H21B,H21C), C26A(H26A,H26B,H26C), C26(H26D,H26E,H26F),
 C27(H27D,H27E,H27F), C27A(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4622(5) 0.57963(13) 0.07115(11) 0.0336(8) Uani 1 1 d D . . . .
H1 H 0.558(6) 0.588(2) 0.0870(14) 0.047(17) Uiso 1 1 d D . . . .
O2 O 0.4097(5) 0.36830(15) 0.56585(10) 0.0355(8) Uani 1 1 d D . . . .
H2 H 0.298(5) 0.386(2) 0.568(2) 0.08(2) Uiso 1 1 d D . . . .
O3 O 0.2143(6) 0.10931(16) 0.37862(12) 0.0494(10) Uani 1 1 d D . . . .
H3 H 0.125(8) 0.114(3) 0.3992(16) 0.09(2) Uiso 1 1 d D . . . .
C1A C 0.3186(7) 0.1531(2) 0.26660(15) 0.0357(11) Uani 1 1 d . . . . .
H1AA H 0.380060 0.191844 0.270901 0.043 Uiso 1 1 calc R . . . .
H1AB H 0.394535 0.132002 0.244863 0.043 Uiso 1 1 calc R . . . .
C1 C 0.7020(7) 0.3268(2) 0.47060(14) 0.0340(11) Uani 1 1 d . . . . .
H1A H 0.733627 0.366431 0.459872 0.041 Uiso 1 1 calc R . . . .
H1B H 0.819531 0.302175 0.468029 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6434(7) 0.3310(2) 0.51710(14) 0.0324(11) Uani 1 1 d . . . . .
H2A H 0.628073 0.291084 0.528910 0.039 Uiso 1 1 calc R . . . .
H2B H 0.746606 0.351224 0.533180 0.039 Uiso 1 1 calc R . . . .
C2A C 0.3295(7) 0.1185(2) 0.30805(15) 0.0392(12) Uani 1 1 d . . . . .
H2AA H 0.286760 0.077632 0.302964 0.047 Uiso 1 1 calc R . . . .
H2AB H 0.465563 0.117259 0.317863 0.047 Uiso 1 1 calc R . . . .
C3A C 0.2056(7) 0.1452(2) 0.34171(15) 0.0361(11) Uani 1 1 d . . . . .
H3A H 0.259686 0.184705 0.348851 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4557(7) 0.3643(2) 0.52173(14) 0.0307(11) Uani 1 1 d . . . . .
H3B H 0.473825 0.404795 0.510295 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2942(7) 0.3346(2) 0.49751(14) 0.0315(10) Uani 1 1 d . . . . .
H4A H 0.174909 0.358542 0.499601 0.038 Uiso 1 1 calc R . . . .
H4B H 0.267260 0.295785 0.510183 0.038 Uiso 1 1 calc R . . . .
C4A C -0.0012(7) 0.1532(2) 0.32643(15) 0.0364(11) Uani 1 1 d . . . . .
H4AA H -0.078252 0.173047 0.348588 0.044 Uiso 1 1 calc R . . . .
H4AB H -0.060107 0.114363 0.321054 0.044 Uiso 1 1 calc R . . . .
C5A C -0.0065(7) 0.18968(19) 0.28606(14) 0.0305(11) Uani 1 1 d . . . . .
H5A H 0.056624 0.227952 0.292985 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3482(7) 0.32689(18) 0.45141(14) 0.0296(10) Uani 1 1 d . . . . .
C6 C 0.2282(7) 0.34485(19) 0.42107(14) 0.0342(11) Uani 1 1 d . . . . .
H6 H 0.106397 0.359732 0.430001 0.041 Uiso 1 1 calc R . . . .
C6A C -0.2102(7) 0.2040(2) 0.27232(16) 0.0404(12) Uani 1 1 d . . . . .
H6AA H -0.280146 0.222666 0.296068 0.048 Uiso 1 1 calc R . . . .
H6AB H -0.278712 0.167236 0.265083 0.048 Uiso 1 1 calc R . . . .
C7A C -0.2142(7) 0.2449(2) 0.23443(15) 0.0407(12) Uani 1 1 d . . . . .
H7AA H -0.166369 0.284013 0.243192 0.049 Uiso 1 1 calc R . . . .
H7AB H -0.349755 0.249570 0.224844 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2634(7) 0.34416(19) 0.37552(14) 0.0318(11) Uani 1 1 d . . . . .
H7 H 0.391638 0.335577 0.366589 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1331(7) 0.35440(19) 0.34531(14) 0.0301(10) Uani 1 1 d . . . . .
C8A C -0.0917(6) 0.2230(2) 0.19766(15) 0.0313(11) Uani 1 1 d . . . . .
H8A H -0.154026 0.186915 0.185958 0.038 Uiso 1 1 calc R . . . .
C9A C 0.1145(7) 0.20686(18) 0.21271(14) 0.0280(10) Uani 1 1 d . . . . .
H9A H 0.171101 0.243872 0.224294 0.034 Uiso 1 1 calc R . . . .
C9 C -0.0787(7) 0.3666(2) 0.35264(15) 0.0416(13) Uani 1 1 d . . . . .
H9B H -0.103616 0.368850 0.383363 0.050 Uiso 1 1 calc R . . . .
H9C H -0.156434 0.333838 0.341110 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5415(7) 0.30063(18) 0.44415(14) 0.0308(11) Uani 1 1 d . . . . .
C10A C 0.1131(7) 0.16246(17) 0.25002(14) 0.0281(10) Uani 1 1 d . . . . .
C11 C -0.1424(8) 0.4238(2) 0.33191(15) 0.0414(13) Uani 1 1 d . . . . .
H11C H -0.081163 0.457038 0.346894 0.050 Uiso 1 1 calc R . . . .
H11D H -0.284497 0.427851 0.334893 0.050 Uiso 1 1 calc R . . . .
C11A C 0.2421(8) 0.1899(2) 0.17570(16) 0.0415(13) Uani 1 1 d . . . . .
H11A H 0.197031 0.151757 0.164393 0.050 Uiso 1 1 calc R . . . .
H11B H 0.376329 0.184383 0.185985 0.050 Uiso 1 1 calc R . . . .
C12 C -0.0895(7) 0.4271(2) 0.28520(14) 0.0332(11) Uani 1 1 d . . . . .
H12C H -0.123471 0.466360 0.274136 0.040 Uiso 1 1 calc R . . . .
H12D H -0.165562 0.397603 0.269345 0.040 Uiso 1 1 calc R . . . .
C12A C 0.2440(7) 0.2352(2) 0.13954(15) 0.0393(12) Uani 1 1 d . . . . .
H12A H 0.305833 0.271736 0.149613 0.047 Uiso 1 1 calc R . . . .
H12B H 0.322696 0.219708 0.115914 0.047 Uiso 1 1 calc R . . . .
C13A C 0.0413(7) 0.24906(18) 0.12362(14) 0.0307(11) Uani 1 1 d . . . . .
C13 C 0.1282(7) 0.41580(17) 0.27825(13) 0.0256(10) Uani 1 1 d . . . . .
C14 C 0.1807(7) 0.35665(18) 0.29931(13) 0.0272(10) Uani 1 1 d . . . . .
H14 H 0.096088 0.326609 0.285586 0.033 Uiso 1 1 calc R . . . .
C14A C -0.0763(7) 0.2682(2) 0.16243(15) 0.0323(11) Uani 1 1 d . . . . .
H14A H -0.005887 0.302463 0.174732 0.039 Uiso 1 1 calc R . . . .
C15A C -0.2637(8) 0.2925(3) 0.14400(18) 0.0520(15) Uani 1 1 d . . . . .
H15A H -0.320557 0.322592 0.162783 0.062 Uiso 1 1 calc R . . . .
H15B H -0.359756 0.260856 0.139526 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3855(7) 0.34416(19) 0.28365(14) 0.0315(11) Uani 1 1 d . . . . .
H15C H 0.409522 0.301430 0.281933 0.038 Uiso 1 1 calc R . . . .
H15D H 0.483102 0.362060 0.302554 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3920(7) 0.3726(2) 0.23931(14) 0.0330(11) Uani 1 1 d . . . . .
H16C H 0.498159 0.401658 0.237672 0.040 Uiso 1 1 calc R . . . .
H16D H 0.413346 0.342310 0.217399 0.040 Uiso 1 1 calc R . . . .
C16A C -0.1998(7) 0.3197(2) 0.10144(17) 0.0465(13) Uani 1 1 d . . . . .
H16A H -0.277885 0.303496 0.077995 0.056 Uiso 1 1 calc R . . . .
H16B H -0.217045 0.362824 0.101996 0.056 Uiso 1 1 calc R . . . .
C17A C 0.0151(7) 0.30414(19) 0.09554(15) 0.0328(11) Uani 1 1 d . . . . .
H17A H 0.090837 0.336251 0.109319 0.039 Uiso 1 1 calc R . . . .
C17 C 0.1937(7) 0.40280(17) 0.23286(14) 0.0259(10) Uani 1 1 d . . . . .
H17 H 0.104294 0.371791 0.221986 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2481(7) 0.46581(18) 0.29775(15) 0.0339(11) Uani 1 1 d . . . . .
H18D H 0.240647 0.463557 0.328581 0.051 Uiso 1 1 calc GR . . . .
H18E H 0.196606 0.503614 0.288246 0.051 Uiso 1 1 calc GR . . . .
H18F H 0.383461 0.462093 0.288824 0.051 Uiso 1 1 calc GR . . . .
C18A C -0.0448(10) 0.1955(2) 0.10114(17) 0.0530(16) Uani 1 1 d . . . . .
H18A H -0.045303 0.161949 0.120446 0.079 Uiso 1 1 calc GR . . . .
H18B H 0.033667 0.186129 0.076277 0.079 Uiso 1 1 calc GR . . . .
H18C H -0.177754 0.204270 0.092341 0.079 Uiso 1 1 calc GR . . . .
C19A C 0.0300(9) 0.10285(19) 0.23520(17) 0.0483(14) Uani 1 1 d . . . . .
H19A H -0.101553 0.108555 0.224352 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.026704 0.075503 0.259043 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.112321 0.086753 0.212824 0.072 Uiso 1 1 calc GR . . . .
C19 C 0.5722(9) 0.2568(2) 0.41784(15) 0.0432(13) Uani 1 1 d . . . . .
H19D H 0.467302 0.240429 0.402407 0.052 Uiso 1 1 calc R . . . .
H19E H 0.699221 0.241505 0.414340 0.052 Uiso 1 1 calc R . . . .
C20 C 0.1896(7) 0.45294(19) 0.19980(14) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.230231 0.489955 0.214218 0.035 Uiso 1 1 calc R . . . .
C20A C 0.0784(8) 0.3029(2) 0.04937(16) 0.0402(13) Uani 1 1 d . . . . .
H20A H 0.017558 0.268095 0.035532 0.048 Uiso 1 1 calc R . . . .
C21 C -0.0157(8) 0.4618(2) 0.18295(16) 0.0426(13) Uani 1 1 d . . . . .
H21D H -0.020703 0.497922 0.166202 0.064 Uiso 1 1 calc GR . . . .
H21E H -0.106262 0.464873 0.206659 0.064 Uiso 1 1 calc GR . . . .
H21F H -0.051780 0.428389 0.165190 0.064 Uiso 1 1 calc GR . . . .
C21A C 0.2999(10) 0.2971(3) 0.0455(2) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.362078 0.331474 0.058204 0.130 Uiso 1 1 calc GR . . . .
H21B H 0.335790 0.294615 0.015619 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.342804 0.261588 0.060145 0.130 Uiso 1 1 calc GR . . . .
C22 C 0.3312(7) 0.44143(19) 0.16361(14) 0.0338(11) Uani 1 1 d . . . . .
H22C H 0.464139 0.439858 0.175280 0.041 Uiso 1 1 calc R . . . .
H22D H 0.302204 0.402472 0.151357 0.041 Uiso 1 1 calc R . . . .
C22A C 0.0126(8) 0.3584(2) 0.02565(15) 0.0406(12) Uani 1 1 d . . . . .
H22A H -0.130476 0.360481 0.027229 0.049 Uiso 1 1 calc R . . . .
H22B H 0.064346 0.392935 0.040818 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3263(7) 0.4869(2) 0.12838(15) 0.0366(11) Uani 1 1 d . . . . .
H23C H 0.205418 0.482266 0.111910 0.044 Uiso 1 1 calc R . . . .
H23D H 0.326186 0.526750 0.140854 0.044 Uiso 1 1 calc R . . . .
C23A C 0.0702(9) 0.3634(2) -0.01974(16) 0.0488(14) Uani 1 1 d . . . . .
H23A H 0.042636 0.325657 -0.034026 0.059 Uiso 1 1 calc R . . . .
H23B H 0.211648 0.370193 -0.021306 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4987(8) 0.4806(2) 0.09929(15) 0.0373(12) Uani 1 1 d . . . . .
H24C H 0.506819 0.439107 0.090271 0.045 Uiso 1 1 calc R . . . .
H24D H 0.617299 0.489387 0.115667 0.045 Uiso 1 1 calc R . . . .
C24A C -0.0333(10) 0.4124(3) -0.04335(18) 0.0617(17) Uani 1 1 d . . . . .
H24A H -0.173792 0.403674 -0.043473 0.074 Uiso 1 1 calc R . . . .
H24B H -0.014905 0.449341 -0.027429 0.074 Uiso 1 1 calc R . . . .
C25 C 0.4991(7) 0.51912(18) 0.05972(14) 0.0326(11) Uani 1 1 d . . . . .
C25A C 0.0302(11) 0.4224(3) -0.0879(2) 0.0667(19) Uani 1 1 d . . . . .
H25A H 0.037601 0.383658 -0.102625 0.080 Uiso 1 1 calc R . . . .
C26A C 0.2315(11) 0.4509(3) -0.0888(2) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.222108 0.491377 -0.078653 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.281329 0.450737 -0.117745 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.319517 0.428702 -0.070532 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.6922(8) 0.5149(2) 0.03772(17) 0.0460(13) Uani 1 1 d . . . . .
H26D H 0.690775 0.539546 0.012382 0.069 Uiso 1 1 calc GR . . . .
H26E H 0.716748 0.474083 0.029681 0.069 Uiso 1 1 calc GR . . . .
H26F H 0.794742 0.528379 0.056790 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.3382(8) 0.5031(2) 0.02969(15) 0.0429(13) Uani 1 1 d . . . . .
H27D H 0.213091 0.507678 0.043920 0.064 Uiso 1 1 calc GR . . . .
H27E H 0.353926 0.462304 0.020626 0.064 Uiso 1 1 calc GR . . . .
H27F H 0.343012 0.528962 0.005009 0.064 Uiso 1 1 calc GR . . . .
C27A C -0.1135(13) 0.4608(4) -0.1111(2) 0.104(3) Uani 1 1 d . . . . .
H27A H -0.241226 0.442118 -0.110820 0.156 Uiso 1 1 calc GR . . . .
H27B H -0.070781 0.466145 -0.140352 0.156 Uiso 1 1 calc GR . . . .
H27C H -0.121378 0.499109 -0.097160 0.156 Uiso 1 1 calc GR . . . .
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
C25 O1 H1 103(3) . . ?
C3 O2 H2 108(5) . . ?
C3A O3 H3 120(4) . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
C10A C1A H1AA 108.7 . . ?
C10A C1A H1AB 108.7 . . ?
C10A C1A C2A 114.3(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C10 C1 H1A 109.4 . . ?
C10 C1 H1B 109.4 . . ?
C10 C1 C2 111.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 111.9(4) . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
O3 C3A C2A 109.0(4) . . ?
O3 C3A H3A 108.4 . . ?
O3 C3A C4A 111.7(4) . . ?
C2A C3A H3A 108.4 . . ?
C2A C3A C4A 111.0(4) . . ?
C4A C3A H3A 108.4 . . ?
O2 C3 C2 108.4(4) . . ?
O2 C3 H3B 108.8 . . ?
O2 C3 C4 111.1(4) . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 111.0(4) . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.0(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A C5A 110.8(4) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C4A C5A H5A 106.3 . . ?
C4A C5A C10A 112.9(4) . . ?
C6A C5A C4A 112.5(4) . . ?
C6A C5A H5A 106.3 . . ?
C6A C5A C10A 111.9(4) . . ?
C10A C5A H5A 106.3 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C10 124.9(4) . . ?
C10 C5 C4 114.7(4) . . ?
C5 C6 H6 116.4 . . ?
C5 C6 C7 127.2(5) . . ?
C7 C6 H6 116.4 . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
C5A C6A C7A 112.2(4) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
C6A C7A H7AA 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
C6A C7A C8A 113.1(4) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C6 C7 H7 116.8 . . ?
C8 C7 C6 126.4(5) . . ?
C8 C7 H7 116.8 . . ?
C7 C8 C9 125.2(4) . . ?
C7 C8 C14 123.9(4) . . ?
C14 C8 C9 110.9(4) . . ?
C7A C8A H8A 108.3 . . ?
C7A C8A C9A 110.7(4) . . ?
C9A C8A H8A 108.3 . . ?
C14A C8A C7A 112.2(4) . . ?
C14A C8A H8A 108.3 . . ?
C14A C8A C9A 108.8(4) . . ?
C8A C9A H9A 105.8 . . ?
C8A C9A C10A 112.6(4) . . ?
C10A C9A H9A 105.8 . . ?
C11A C9A C8A 110.9(4) . . ?
C11A C9A H9A 105.8 . . ?
C11A C9A C10A 115.1(4) . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 H9C 109.3 . . ?
C8 C9 C11 111.8(4) . . ?
H9B C9 H9C 107.9 . . ?
C11 C9 H9B 109.3 . . ?
C11 C9 H9C 109.3 . . ?
C5 C10 C1 114.5(4) . . ?
C19 C10 C1 122.1(5) . . ?
C19 C10 C5 123.4(5) . . ?
C1A C10A C5A 107.4(4) . . ?
C1A C10A C9A 110.3(4) . . ?
C1A C10A C19A 109.0(4) . . ?
C5A C10A C9A 107.7(3) . . ?
C5A C10A C19A 112.3(4) . . ?
C19A C10A C9A 110.0(4) . . ?
C9 C11 H11C 109.0 . . ?
C9 C11 H11D 109.0 . . ?
C9 C11 C12 113.0(4) . . ?
H11C C11 H11D 107.8 . . ?
C12 C11 H11C 109.0 . . ?
C12 C11 H11D 109.0 . . ?
C9A C11A H11A 108.7 . . ?
C9A C11A H11B 108.7 . . ?
C9A C11A C12A 114.1(4) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C11 C12 H12C 109.4 . . ?
C11 C12 H12D 109.4 . . ?
C11 C12 C13 111.3(4) . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 H12C 109.4 . . ?
C13 C12 H12D 109.4 . . ?
C11A C12A H12A 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C13A C12A C11A 112.2(4) . . ?
C13A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C12A C13A C14A 106.2(4) . . ?
C12A C13A C17A 117.8(4) . . ?
C12A C13A C18A 110.2(4) . . ?
C14A C13A C17A 99.7(3) . . ?
C18A C13A C14A 113.1(4) . . ?
C18A C13A C17A 109.5(4) . . ?
C12 C13 C14 108.2(4) . . ?
C17 C13 C12 116.9(4) . . ?
C17 C13 C14 99.6(3) . . ?
C17 C13 C18 111.1(4) . . ?
C18 C13 C12 110.1(4) . . ?
C18 C13 C14 110.3(4) . . ?
C8 C14 C13 113.5(3) . . ?
C8 C14 H14 105.8 . . ?
C8 C14 C15 121.0(4) . . ?
C13 C14 H14 105.8 . . ?
C15 C14 C13 103.9(4) . . ?
C15 C14 H14 105.8 . . ?
C8A C14A C13A 115.6(4) . . ?
C8A C14A H14A 106.1 . . ?
C8A C14A C15A 117.9(4) . . ?
C13A C14A H14A 106.1 . . ?
C15A C14A C13A 104.2(4) . . ?
C15A C14A H14A 106.1 . . ?
C14A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C14A C15A C16A 103.8(4) . . ?
H15A C15A H15B 109.0 . . ?
C16A C15A H15A 111.0 . . ?
C16A C15A H15B 111.0 . . ?
C14 C15 H15C 110.9 . . ?
C14 C15 H15D 110.9 . . ?
C14 C15 C16 104.2(4) . . ?
H15C C15 H15D 108.9 . . ?
C16 C15 H15C 110.9 . . ?
C16 C15 H15D 110.9 . . ?
C15 C16 H16C 110.5 . . ?
C15 C16 H16D 110.5 . . ?
H16C C16 H16D 108.7 . . ?
C17 C16 C15 106.3(4) . . ?
C17 C16 H16C 110.5 . . ?
C17 C16 H16D 110.5 . . ?
C15A C16A H16A 110.4 . . ?
C15A C16A H16B 110.4 . . ?
H16A C16A H16B 108.6 . . ?
C17A C16A C15A 106.7(4) . . ?
C17A C16A H16A 110.4 . . ?
C17A C16A H16B 110.4 . . ?
C13A C17A H17A 106.4 . . ?
C16A C17A C13A 103.3(4) . . ?
C16A C17A H17A 106.4 . . ?
C20A C17A C13A 120.1(4) . . ?
C20A C17A C16A 113.4(4) . . ?
C20A C17A H17A 106.4 . . ?
C13 C17 C16 102.9(3) . . ?
C13 C17 H17 106.1 . . ?
C13 C17 C20 119.0(3) . . ?
C16 C17 H17 106.1 . . ?
C16 C17 C20 115.8(4) . . ?
C20 C17 H17 106.1 . . ?
C13 C18 H18D 109.5 . . ?
C13 C18 H18E 109.5 . . ?
C13 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10 C19 H19D 120.0 . . ?
C10 C19 H19E 120.0 . . ?
H19D C19 H19E 120.0 . . ?
C17 C20 H20 107.9 . . ?
C21 C20 C17 110.5(4) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.7(4) . . ?
C22 C20 C17 111.6(4) . . ?
C22 C20 H20 107.9 . . ?
C17A C20A H20A 108.3 . . ?
C17A C20A C21A 111.2(5) . . ?
C17A C20A C22A 111.6(4) . . ?
C21A C20A H20A 108.3 . . ?
C22A C20A H20A 108.3 . . ?
C22A C20A C21A 109.0(5) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22 H22C 108.6 . . ?
C20 C22 H22D 108.6 . . ?
H22C C22 H22D 107.6 . . ?
C23 C22 C20 114.7(4) . . ?
C23 C22 H22C 108.6 . . ?
C23 C22 H22D 108.6 . . ?
C20A C22A H22A 108.1 . . ?
C20A C22A H22B 108.1 . . ?
H22A C22A H22B 107.3 . . ?
C23A C22A C20A 116.9(4) . . ?
C23A C22A H22A 108.1 . . ?
C23A C22A H22B 108.1 . . ?
C22 C23 H23C 109.4 . . ?
C22 C23 H23D 109.4 . . ?
H23C C23 H23D 108.0 . . ?
C24 C23 C22 111.3(4) . . ?
C24 C23 H23C 109.4 . . ?
C24 C23 H23D 109.4 . . ?
C22A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
C22A C23A C24A 113.8(5) . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C23 C24 H24C 108.2 . . ?
C23 C24 H24D 108.2 . . ?
C23 C24 C25 116.5(4) . . ?
H24C C24 H24D 107.3 . . ?
C25 C24 H24C 108.2 . . ?
C25 C24 H24D 108.2 . . ?
C23A C24A H24A 108.3 . . ?
C23A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
C25A C24A C23A 116.0(5) . . ?
C25A C24A H24A 108.3 . . ?
C25A C24A H24B 108.3 . . ?
O1 C25 C24 109.9(4) . . ?
O1 C25 C26 109.4(4) . . ?
O1 C25 C27 105.0(4) . . ?
C26 C25 C24 110.1(4) . . ?
C26 C25 C27 110.1(4) . . ?
C27 C25 C24 112.1(4) . . ?
C24A C25A H25A 108.6 . . ?
C24A C25A C26A 110.3(6) . . ?
C24A C25A C27A 110.7(6) . . ?
C26A C25A H25A 108.6 . . ?
C27A C25A H25A 108.6 . . ?
C27A C25A C26A 109.9(6) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
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 H1 0.85(3) . ?
O1 C25 1.449(5) . ?
O2 H2 0.87(3) . ?
O2 C3 1.437(5) . ?
O3 H3 0.90(3) . ?
O3 C3A 1.430(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.535(6) . ?
C1A C10A 1.528(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(6) . ?
C1 C10 1.512(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.509(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.497(7) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.519(7) . ?
C3 H3B 1.0000 . ?
C3 C4 1.513(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.526(6) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.508(6) . ?
C5A C10A 1.540(6) . ?
C5 C6 1.334(6) . ?
C5 C10 1.480(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.464(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.521(6) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.524(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.334(6) . ?
C8 C9 1.507(7) . ?
C8 C14 1.495(6) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.546(6) . ?
C8A C14A 1.522(6) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.557(6) . ?
C9A C11A 1.518(7) . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 C11 1.524(7) . ?
C10 C19 1.319(6) . ?
C10A C19A 1.548(6) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.527(6) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.543(6) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.541(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.521(7) . ?
C13A C14A 1.537(6) . ?
C13A C17A 1.550(6) . ?
C13A C18A 1.533(6) . ?
C13 C14 1.548(6) . ?
C13 C17 1.537(6) . ?
C13 C18 1.539(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.525(6) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.524(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.549(7) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.548(6) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.546(6) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.537(7) . ?
C17A H17A 1.0000 . ?
C17A C20A 1.528(7) . ?
C17 H17 1.0000 . ?
C17 C20 1.551(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19 H19D 0.9500 . ?
C19 H19E 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.528(7) . ?
C20 C22 1.530(6) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.540(8) . ?
C20A C22A 1.539(6) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.525(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.497(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.513(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.524(7) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.531(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.497(8) . ?
C25 C26 1.508(7) . ?
C25 C27 1.508(7) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.534(10) . ?
C25A C27A 1.513(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 3(2)
2 -2(2)
