#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:37:46 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250025.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_7250025
loop_
_publ_author_name
'Koryťáková, Adéla'
'Chatziadi, Argyro'
'Rohlíček, Jan'
'Zmeškalová, Eliška'
'Beránek, Josef'
'Šoóš, Miroslav'
_publ_section_title
;
 Stability study and structural insights into cannabidiol cocrystals
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2154
_journal_page_last               2165
_journal_paper_doi               10.1039/D4CE01314J
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H38 N2 O2'
_chemical_formula_sum            'C31 H38 N2 O2'
_chemical_formula_weight         470.65
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.711(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9190(2)
_cell_length_b                   18.6995(4)
_cell_length_c                   14.2034(3)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    95
_cell_measurement_theta_max      73.02
_cell_measurement_theta_min      8.16
_cell_volume                     2633.28(10)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_unetI/netI     0.090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19066
_diffrn_reflns_theta_full        73.163
_diffrn_reflns_theta_max         73.163
_diffrn_reflns_theta_min         3.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 0 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.0002967
_refine_ls_shift/su_mean         0.0000315
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1573
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1573
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7480
_reflns_number_total             9315
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.68
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0678
_oxford_refine_ls_scale          4.99(10)
_oxford_reflns_number_all        9310
_cod_data_source_file            d4ce01314j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250025--7250027.cif.
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               7250025
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0678
_oxford_refine_ls_wr_factor_all  0.1573
_oxford_hooft_y                  0.
_oxford_bijvoet_difference       0.
_oxford_refined_flack_x          0.1(3)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.4175(2) 0.49998(12) 0.62110(17) 0.0225 1.0000 Uani . . . . . .
C2 C 0.3026(3) 0.54064(16) 0.6175(2) 0.0149 1.0000 Uani . . . . . .
C3 C 0.1956(3) 0.51672(15) 0.5591(2) 0.0144 1.0000 Uani . . . . . .
C4 C 0.0797(3) 0.55952(15) 0.5555(2) 0.0148 1.0000 Uani . . . . . .
O5 O -0.0271(2) 0.53904(12) 0.49910(16) 0.0194 1.0000 Uani . . . . . .
C6 C 0.0710(3) 0.62257(15) 0.6091(2) 0.0154 1.0000 Uani . . . . . .
C7 C 0.1796(3) 0.64553(15) 0.6655(2) 0.0144 1.0000 Uani . . . . . .
C8 C 0.2964(3) 0.60363(16) 0.6691(2) 0.0158 1.0000 Uani . . . . . .
C9 C 0.1708(3) 0.71363(15) 0.7221(2) 0.0173 1.0000 Uani . . . . . .
C10 C 0.1555(3) 0.70067(16) 0.8279(2) 0.0180 1.0000 Uani . . . . . .
C11 C 0.1343(4) 0.77033(16) 0.8814(2) 0.0184 1.0000 Uani . . . . . .
C12 C 0.1235(4) 0.76113(17) 0.9873(2) 0.0218 1.0000 Uani . . . . . .
C13 C 0.0710(4) 0.82761(19) 1.0363(3) 0.0258 1.0000 Uani . . . . . .
C14 C 0.2136(3) 0.45045(15) 0.4979(2) 0.0146 1.0000 Uani . . . . . .
C15 C 0.2304(4) 0.47127(17) 0.3956(2) 0.0201 1.0000 Uani . . . . . .
C16 C 0.1926(4) 0.43164(18) 0.3219(2) 0.0235 1.0000 Uani . . . . . .
C17 C 0.1270(4) 0.35986(18) 0.3337(2) 0.0250 1.0000 Uani . . . . . .
C18 C 0.1370(4) 0.33239(17) 0.4348(2) 0.0225 1.0000 Uani . . . . . .
C19 C 0.1037(3) 0.39227(15) 0.5053(2) 0.0175 1.0000 Uani . . . . . .
C20 C 0.0904(4) 0.36264(16) 0.6039(2) 0.0232 1.0000 Uani . . . . . .
C21 C 0.2173(5) 0.3377(2) 0.6551(3) 0.0348 1.0000 Uani . . . . . .
C22 C -0.0302(4) 0.35668(19) 0.6416(3) 0.0315 1.0000 Uani . . . . . .
C23 C 0.2117(5) 0.4555(2) 0.2219(3) 0.0333 1.0000 Uani . . . . . .
O24 O 0.4612(2) 0.62932(12) 0.02371(16) 0.0186 1.0000 Uani . . . . . .
C25 C 0.5815(3) 0.61347(16) 0.0694(2) 0.0150 1.0000 Uani . . . . . .
C26 C 0.6745(3) 0.66862(16) 0.0867(2) 0.0141 1.0000 Uani . . . . . .
C27 C 0.7941(3) 0.65013(15) 0.1354(2) 0.0153 1.0000 Uani . . . . . .
O28 O 0.8824(2) 0.70419(12) 0.15643(16) 0.0193 1.0000 Uani . . . . . .
C29 C 0.8241(3) 0.57960(16) 0.1620(2) 0.0149 1.0000 Uani . . . . . .
C30 C 0.7289(3) 0.52547(15) 0.1436(2) 0.0154 1.0000 Uani . . . . . .
C31 C 0.6073(3) 0.54306(16) 0.0979(2) 0.0155 1.0000 Uani . . . . . .
C32 C 0.7594(3) 0.44947(16) 0.1730(2) 0.0192 1.0000 Uani . . . . . .
C33 C 0.7541(4) 0.43615(16) 0.2796(2) 0.0202 1.0000 Uani . . . . . .
C34 C 0.6138(4) 0.44586(18) 0.3192(2) 0.0247 1.0000 Uani . . . . . .
C35 C 0.6111(5) 0.4374(2) 0.4264(3) 0.0348 1.0000 Uani . . . . . .
C36 C 0.6234(7) 0.3600(3) 0.4595(4) 0.0573 1.0000 Uani . . . . . .
C37 C 0.6494(3) 0.74757(15) 0.0652(2) 0.0152 1.0000 Uani . . . . . .
C38 C 0.5750(4) 0.77998(16) 0.1469(2) 0.0189 1.0000 Uani . . . . . .
C39 C 0.4860(4) 0.83323(16) 0.1399(2) 0.0214 1.0000 Uani . . . . . .
C40 C 0.4575(4) 0.87041(17) 0.0473(2) 0.0217 1.0000 Uani . . . . . .
C41 C 0.5563(3) 0.84913(16) -0.0278(2) 0.0198 1.0000 Uani . . . . . .
C42 C 0.5781(3) 0.76774(16) -0.0284(2) 0.0157 1.0000 Uani . . . . . .
C43 C 0.6495(4) 0.74426(16) -0.1165(2) 0.0192 1.0000 Uani . . . . . .
C44 C 0.7793(4) 0.72541(18) -0.1167(3) 0.0249 1.0000 Uani . . . . . .
C45 C 0.5638(4) 0.7434(2) -0.2046(3) 0.0317 1.0000 Uani . . . . . .
C46 C 0.4113(4) 0.85962(19) 0.2239(3) 0.0295 1.0000 Uani . . . . . .
N47 N 0.0993(3) 0.67875(14) 0.2736(2) 0.0205 1.0000 Uani . . . . . .
C48 C 0.2078(4) 0.67573(18) 0.2206(2) 0.0208 1.0000 Uani . . . . . .
C49 C 0.3387(4) 0.67002(17) 0.2565(2) 0.0196 1.0000 Uani . . . . . .
C50 C 0.3607(3) 0.66789(15) 0.3541(2) 0.0155 1.0000 Uani . . . . . .
C51 C 0.4998(3) 0.65961(15) 0.3965(2) 0.0143 1.0000 Uani . . . . . .
C52 C 0.5277(3) 0.67062(17) 0.4925(2) 0.0190 1.0000 Uani . . . . . .
C53 C 0.6561(4) 0.65759(17) 0.5291(2) 0.0211 1.0000 Uani . . . . . .
N54 N 0.7585(3) 0.63486(14) 0.4769(2) 0.0190 1.0000 Uani . . . . . .
C55 C 0.7326(3) 0.62677(17) 0.3853(2) 0.0200 1.0000 Uani . . . . . .
C56 C 0.6065(3) 0.63769(17) 0.3423(2) 0.0186 1.0000 Uani . . . . . .
C57 C 0.2478(3) 0.67244(17) 0.4102(2) 0.0179 1.0000 Uani . . . . . .
C58 C 0.1206(4) 0.67763(17) 0.3673(2) 0.0215 1.0000 Uani . . . . . .
N59 N -0.3691(3) 0.54116(14) 0.7350(2) 0.0186 1.0000 Uani . . . . . .
C60 C -0.2596(4) 0.52092(17) 0.6891(2) 0.0201 1.0000 Uani . . . . . .
C61 C -0.1343(4) 0.51154(16) 0.7322(2) 0.0185 1.0000 Uani . . . . . .
C62 C -0.1173(3) 0.52279(15) 0.8286(2) 0.0160 1.0000 Uani . . . . . .
C63 C 0.0178(3) 0.51830(16) 0.8765(2) 0.0157 1.0000 Uani . . . . . .
C64 C 0.0404(4) 0.54623(18) 0.9665(2) 0.0212 1.0000 Uani . . . . . .
C65 C 0.1704(4) 0.54740(18) 1.0045(2) 0.0219 1.0000 Uani . . . . . .
N66 N 0.2794(3) 0.52386(14) 0.9606(2) 0.0217 1.0000 Uani . . . . . .
C67 C 0.2561(4) 0.49469(19) 0.8758(3) 0.0253 1.0000 Uani . . . . . .
C68 C 0.1287(4) 0.48995(18) 0.8318(2) 0.0222 1.0000 Uani . . . . . .
C69 C -0.2321(3) 0.54267(17) 0.8770(2) 0.0194 1.0000 Uani . . . . . .
C70 C -0.3540(4) 0.55115(17) 0.8273(3) 0.0224 1.0000 Uani . . . . . .
H61 H -0.0060 0.6502 0.6062 0.0181 1.0000 Uiso R . . . . .
H81 H 0.3690 0.6162 0.7076 0.0188 1.0000 Uiso R . . . . .
H92 H 0.2522 0.7428 0.7132 0.0217 1.0000 Uiso R . . . . .
H91 H 0.0927 0.7400 0.6985 0.0214 1.0000 Uiso R . . . . .
H102 H 0.2338 0.6758 0.8539 0.0221 1.0000 Uiso R . . . . .
H101 H 0.0774 0.6705 0.8358 0.0226 1.0000 Uiso R . . . . .
H112 H 0.2090 0.8029 0.8692 0.0228 1.0000 Uiso R . . . . .
H111 H 0.0504 0.7914 0.8564 0.0216 1.0000 Uiso R . . . . .
H121 H 0.2131 0.7495 1.0143 0.0262 1.0000 Uiso R . . . . .
H122 H 0.0654 0.7205 0.9979 0.0262 1.0000 Uiso R . . . . .
H132 H 0.0664 0.8207 1.1038 0.0390 1.0000 Uiso R . . . . .
H133 H 0.1283 0.8683 1.0239 0.0386 1.0000 Uiso R . . . . .
H131 H -0.0195 0.8381 1.0119 0.0388 1.0000 Uiso R . . . . .
H141 H 0.2990 0.4288 0.5203 0.0165 1.0000 Uiso R . . . . .
H151 H 0.2680 0.5172 0.3836 0.0243 1.0000 Uiso R . . . . .
H172 H 0.0321 0.3636 0.3142 0.0300 1.0000 Uiso R . . . . .
H171 H 0.1695 0.3254 0.2931 0.0302 1.0000 Uiso R . . . . .
H182 H 0.2285 0.3175 0.4482 0.0269 1.0000 Uiso R . . . . .
H181 H 0.0786 0.2920 0.4428 0.0275 1.0000 Uiso R . . . . .
H191 H 0.0180 0.4134 0.4866 0.0209 1.0000 Uiso R . . . . .
H212 H 0.1983 0.3196 0.7177 0.0516 1.0000 Uiso R . . . . .
H213 H 0.2791 0.3770 0.6620 0.0516 1.0000 Uiso R . . . . .
H211 H 0.2601 0.3005 0.6204 0.0519 1.0000 Uiso R . . . . .
H222 H -0.1089 0.3691 0.6072 0.0381 1.0000 Uiso R . . . . .
H221 H -0.0386 0.3381 0.7025 0.0387 1.0000 Uiso R . . . . .
H233 H 0.2581 0.4178 0.1888 0.0498 1.0000 Uiso R . . . . .
H231 H 0.1234 0.4634 0.1907 0.0496 1.0000 Uiso R . . . . .
H232 H 0.2650 0.4990 0.2203 0.0503 1.0000 Uiso R . . . . .
H291 H 0.9065 0.5702 0.1924 0.0179 1.0000 Uiso R . . . . .
H311 H 0.5414 0.5080 0.0870 0.0188 1.0000 Uiso R . . . . .
H322 H 0.6935 0.4187 0.1423 0.0236 1.0000 Uiso R . . . . .
H321 H 0.8482 0.4359 0.1495 0.0234 1.0000 Uiso R . . . . .
H332 H 0.8170 0.4676 0.3135 0.0242 1.0000 Uiso R . . . . .
H331 H 0.7781 0.3869 0.2917 0.0247 1.0000 Uiso R . . . . .
H342 H 0.5849 0.4934 0.3022 0.0301 1.0000 Uiso R . . . . .
H341 H 0.5549 0.4102 0.2899 0.0299 1.0000 Uiso R . . . . .
H352 H 0.5269 0.4572 0.4498 0.0427 1.0000 Uiso R . . . . .
H351 H 0.6871 0.4645 0.4533 0.0422 1.0000 Uiso R . . . . .
H362 H 0.6180 0.3582 0.5275 0.0856 1.0000 Uiso R . . . . .
H361 H 0.5497 0.3333 0.4300 0.0861 1.0000 Uiso R . . . . .
H363 H 0.7084 0.3398 0.4408 0.0863 1.0000 Uiso R . . . . .
H371 H 0.7394 0.7694 0.0652 0.0176 1.0000 Uiso R . . . . .
H381 H 0.5926 0.7606 0.2063 0.0230 1.0000 Uiso R . . . . .
H401 H 0.4607 0.9218 0.0573 0.0261 1.0000 Uiso R . . . . .
H402 H 0.3673 0.8583 0.0245 0.0260 1.0000 Uiso R . . . . .
H411 H 0.5227 0.8656 -0.0896 0.0236 1.0000 Uiso R . . . . .
H412 H 0.6422 0.8716 -0.0139 0.0239 1.0000 Uiso R . . . . .
H421 H 0.4893 0.7452 -0.0305 0.0191 1.0000 Uiso R . . . . .
H441 H 0.8193 0.7115 -0.1722 0.0303 1.0000 Uiso R . . . . .
H442 H 0.8302 0.7260 -0.0606 0.0295 1.0000 Uiso R . . . . .
H451 H 0.6168 0.7288 -0.2572 0.0475 1.0000 Uiso R . . . . .
H453 H 0.5245 0.7896 -0.2165 0.0479 1.0000 Uiso R . . . . .
H452 H 0.4923 0.7092 -0.1980 0.0484 1.0000 Uiso R . . . . .
H463 H 0.3146 0.8598 0.2086 0.0435 1.0000 Uiso R . . . . .
H461 H 0.4390 0.9071 0.2395 0.0441 1.0000 Uiso R . . . . .
H462 H 0.4306 0.8295 0.2781 0.0437 1.0000 Uiso R . . . . .
H481 H 0.1934 0.6767 0.1558 0.0242 1.0000 Uiso R . . . . .
H491 H 0.4114 0.6677 0.2154 0.0229 1.0000 Uiso R . . . . .
H521 H 0.4584 0.6854 0.5318 0.0234 1.0000 Uiso R . . . . .
H531 H 0.6757 0.6654 0.5936 0.0248 1.0000 Uiso R . . . . .
H551 H 0.8044 0.6125 0.3476 0.0244 1.0000 Uiso R . . . . .
H561 H 0.5921 0.6304 0.2772 0.0222 1.0000 Uiso R . . . . .
H571 H 0.2567 0.6721 0.4759 0.0206 1.0000 Uiso R . . . . .
H581 H 0.0466 0.6796 0.4057 0.0258 1.0000 Uiso R . . . . .
H601 H -0.2721 0.5136 0.6238 0.0229 1.0000 Uiso R . . . . .
H611 H -0.0593 0.4987 0.6966 0.0226 1.0000 Uiso R . . . . .
H641 H -0.0300 0.5642 1.0016 0.0251 1.0000 Uiso R . . . . .
H651 H 0.1825 0.5657 1.0640 0.0267 1.0000 Uiso R . . . . .
H671 H 0.3314 0.4768 0.8448 0.0299 1.0000 Uiso R . . . . .
H681 H 0.1174 0.4690 0.7720 0.0272 1.0000 Uiso R . . . . .
H691 H -0.2261 0.5500 0.9421 0.0232 1.0000 Uiso R . . . . .
H701 H -0.4283 0.5656 0.8611 0.0274 1.0000 Uiso R . . . . .
H11 H 0.4690 0.5115 0.6659 0.0335 1.0000 Uiso R . . . . .
H281 H 0.9425 0.6942 0.1967 0.0288 1.0000 Uiso R . . . . .
H241 H 0.4381 0.5890 0.0063 0.0283 1.0000 Uiso R . . . . .
H51 H -0.0847 0.5718 0.4991 0.0304 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . O1 . H11 . 112.1 no
O1 . C2 . C3 . 117.4(3) yes
O1 . C2 . C8 . 120.0(3) yes
C3 . C2 . C8 . 122.5(3) yes
C2 . C3 . C4 . 116.5(3) yes
C2 . C3 . C14 . 119.8(3) yes
C4 . C3 . C14 . 123.6(3) yes
C3 . C4 . O5 . 118.9(3) yes
C3 . C4 . C6 . 121.5(3) yes
O5 . C4 . C6 . 119.6(3) yes
C4 . O5 . H51 . 108.3 no
C4 . C6 . C7 . 120.7(3) yes
C4 . C6 . H61 . 120.7 no
C7 . C6 . H61 . 118.6 no
C6 . C7 . C8 . 118.3(3) yes
C6 . C7 . C9 . 120.7(3) yes
C8 . C7 . C9 . 120.9(3) yes
C7 . C8 . C2 . 120.3(3) yes
C7 . C8 . H81 . 120.7 no
C2 . C8 . H81 . 118.9 no
C7 . C9 . C10 . 113.4(2) yes
C7 . C9 . H92 . 109.8 no
C10 . C9 . H92 . 108.6 no
C7 . C9 . H91 . 107.7 no
C10 . C9 . H91 . 108.5 no
H92 . C9 . H91 . 108.8 no
C9 . C10 . C11 . 111.8(2) yes
C9 . C10 . H102 . 110.3 no
C11 . C10 . H102 . 109.9 no
C9 . C10 . H101 . 108.0 no
C11 . C10 . H101 . 108.5 no
H102 . C10 . H101 . 108.2 no
C10 . C11 . C12 . 114.2(3) yes
C10 . C11 . H112 . 109.1 no
C12 . C11 . H112 . 108.7 no
C10 . C11 . H111 . 107.0 no
C12 . C11 . H111 . 108.6 no
H112 . C11 . H111 . 109.0 no
C11 . C12 . C13 . 113.2(3) yes
C11 . C12 . H121 . 108.7 no
C13 . C12 . H121 . 108.7 no
C11 . C12 . H122 . 107.6 no
C13 . C12 . H122 . 110.8 no
H121 . C12 . H122 . 107.5 no
C12 . C13 . H132 . 111.7 no
C12 . C13 . H133 . 110.3 no
H132 . C13 . H133 . 109.2 no
C12 . C13 . H131 . 109.0 no
H132 . C13 . H131 . 108.1 no
H133 . C13 . H131 . 108.4 no
C3 . C14 . C15 . 110.8(2) yes
C3 . C14 . C19 . 115.9(3) yes
C15 . C14 . C19 . 110.1(2) yes
C3 . C14 . H141 . 105.4 no
C15 . C14 . H141 . 107.3 no
C19 . C14 . H141 . 106.9 no
C14 . C15 . C16 . 125.1(3) yes
C14 . C15 . H151 . 117.2 no
C16 . C15 . H151 . 117.7 no
C15 . C16 . C17 . 121.6(3) yes
C15 . C16 . C23 . 122.5(3) yes
C17 . C16 . C23 . 115.9(3) yes
C16 . C17 . C18 . 112.9(3) yes
C16 . C17 . H172 . 108.8 no
C18 . C17 . H172 . 109.0 no
C16 . C17 . H171 . 109.3 no
C18 . C17 . H171 . 108.5 no
H172 . C17 . H171 . 108.2 no
C17 . C18 . C19 . 110.9(3) yes
C17 . C18 . H182 . 108.5 no
C19 . C18 . H182 . 107.5 no
C17 . C18 . H181 . 110.7 no
C19 . C18 . H181 . 110.7 no
H182 . C18 . H181 . 108.5 no
C18 . C19 . C14 . 107.5(3) yes
C18 . C19 . C20 . 111.1(3) yes
C14 . C19 . C20 . 113.7(3) yes
C18 . C19 . H191 . 108.7 no
C14 . C19 . H191 . 108.0 no
C20 . C19 . H191 . 107.6 no
C19 . C20 . C21 . 117.7(3) yes
C19 . C20 . C22 . 120.4(3) yes
C21 . C20 . C22 . 121.8(4) yes
C20 . C21 . H212 . 111.5 no
C20 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 108.2 no
C20 . C21 . H211 . 110.6 no
H212 . C21 . H211 . 108.5 no
H213 . C21 . H211 . 108.5 no
C20 . C22 . H222 . 120.9 no
C20 . C22 . H221 . 120.5 no
H222 . C22 . H221 . 118.5 no
C16 . C23 . H233 . 108.4 no
C16 . C23 . H231 . 109.5 no
H233 . C23 . H231 . 108.7 no
C16 . C23 . H232 . 110.8 no
H233 . C23 . H232 . 109.3 no
H231 . C23 . H232 . 110.1 no
C25 . O24 . H241 . 100.0 no
O24 . C25 . C26 . 118.8(3) yes
O24 . C25 . C31 . 119.3(3) yes
C26 . C25 . C31 . 121.9(3) yes
C25 . C26 . C27 . 116.7(3) yes
C25 . C26 . C37 . 125.1(3) yes
C27 . C26 . C37 . 118.0(3) yes
C26 . C27 . O28 . 117.0(3) yes
C26 . C27 . C29 . 122.4(3) yes
O28 . C27 . C29 . 120.6(3) yes
C27 . O28 . H281 . 115.2 no
C27 . C29 . C30 . 119.5(3) yes
C27 . C29 . H291 . 118.6 no
C30 . C29 . H291 . 121.8 no
C29 . C30 . C31 . 119.0(3) yes
C29 . C30 . C32 . 120.0(3) yes
C31 . C30 . C32 . 121.0(3) yes
C25 . C31 . C30 . 120.4(3) yes
C25 . C31 . H311 . 119.4 no
C30 . C31 . H311 . 120.2 no
C30 . C32 . C33 . 114.4(3) yes
C30 . C32 . H322 . 108.0 no
C33 . C32 . H322 . 107.8 no
C30 . C32 . H321 . 108.8 no
C33 . C32 . H321 . 110.5 no
H322 . C32 . H321 . 107.1 no
C32 . C33 . C34 . 113.7(3) yes
C32 . C33 . H332 . 110.4 no
C34 . C33 . H332 . 108.9 no
C32 . C33 . H331 . 108.3 no
C34 . C33 . H331 . 105.7 no
H332 . C33 . H331 . 109.7 no
C33 . C34 . C35 . 113.4(3) yes
C33 . C34 . H342 . 106.6 no
C35 . C34 . H342 . 109.3 no
C33 . C34 . H341 . 107.7 no
C35 . C34 . H341 . 109.1 no
H342 . C34 . H341 . 110.8 no
C34 . C35 . C36 . 113.6(4) yes
C34 . C35 . H352 . 109.8 no
C36 . C35 . H352 . 108.3 no
C34 . C35 . H351 . 107.4 no
C36 . C35 . H351 . 108.5 no
H352 . C35 . H351 . 109.1 no
C35 . C36 . H362 . 109.4 no
C35 . C36 . H361 . 107.6 no
H362 . C36 . H361 . 110.4 no
C35 . C36 . H363 . 110.3 no
H362 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 109.4 no
C26 . C37 . C38 . 108.3(3) yes
C26 . C37 . C42 . 118.6(2) yes
C38 . C37 . C42 . 110.0(3) yes
C26 . C37 . H371 . 105.0 no
C38 . C37 . H371 . 107.3 no
C42 . C37 . H371 . 107.0 no
C37 . C38 . C39 . 125.2(3) yes
C37 . C38 . H381 . 117.0 no
C39 . C38 . H381 . 117.7 no
C38 . C39 . C40 . 121.1(3) yes
C38 . C39 . C46 . 121.7(3) yes
C40 . C39 . C46 . 117.1(3) yes
C39 . C40 . C41 . 112.5(3) yes
C39 . C40 . H401 . 109.0 no
C41 . C40 . H401 . 109.9 no
C39 . C40 . H402 . 109.4 no
C41 . C40 . H402 . 108.1 no
H401 . C40 . H402 . 107.8 no
C40 . C41 . C42 . 110.9(3) yes
C40 . C41 . H411 . 109.7 no
C42 . C41 . H411 . 110.5 no
C40 . C41 . H412 . 109.1 no
C42 . C41 . H412 . 108.0 no
H411 . C41 . H412 . 108.7 no
C41 . C42 . C37 . 107.4(2) yes
C41 . C42 . C43 . 111.1(3) yes
C37 . C42 . C43 . 115.3(3) yes
C41 . C42 . H421 . 107.6 no
C37 . C42 . H421 . 108.2 no
C43 . C42 . H421 . 107.0 no
C42 . C43 . C44 . 123.4(3) yes
C42 . C43 . C45 . 115.1(3) yes
C44 . C43 . C45 . 121.4(3) yes
C43 . C44 . H441 . 120.8 no
C43 . C44 . H442 . 119.7 no
H441 . C44 . H442 . 119.5 no
C43 . C45 . H451 . 110.0 no
C43 . C45 . H453 . 111.0 no
H451 . C45 . H453 . 110.1 no
C43 . C45 . H452 . 109.2 no
H451 . C45 . H452 . 107.9 no
H453 . C45 . H452 . 108.6 no
C39 . C46 . H463 . 109.2 no
C39 . C46 . H461 . 110.1 no
H463 . C46 . H461 . 108.8 no
C39 . C46 . H462 . 110.4 no
H463 . C46 . H462 . 110.4 no
H461 . C46 . H462 . 108.0 no
C48 . N47 . C58 . 117.0(3) yes
N47 . C48 . C49 . 124.0(3) yes
N47 . C48 . H481 . 117.2 no
C49 . C48 . H481 . 118.8 no
C48 . C49 . C50 . 119.0(3) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 120.9 no
C49 . C50 . C51 . 121.1(3) yes
C49 . C50 . C57 . 117.4(3) yes
C51 . C50 . C57 . 121.5(3) yes
C50 . C51 . C52 . 122.0(3) yes
C50 . C51 . C56 . 121.0(3) yes
C52 . C51 . C56 . 116.9(3) yes
C51 . C52 . C53 . 119.6(3) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 120.7 no
C52 . C53 . N54 . 123.4(3) yes
C52 . C53 . H531 . 120.0 no
N54 . C53 . H531 . 116.6 no
C53 . N54 . C55 . 116.7(3) yes
N54 . C55 . C56 . 124.0(3) yes
N54 . C55 . H551 . 117.5 no
C56 . C55 . H551 . 118.5 no
C55 . C56 . C51 . 119.3(3) yes
C55 . C56 . H561 . 121.2 no
C51 . C56 . H561 . 119.5 no
C50 . C57 . C58 . 119.2(3) yes
C50 . C57 . H571 . 121.1 no
C58 . C57 . H571 . 119.7 no
C57 . C58 . N47 . 123.4(3) yes
C57 . C58 . H581 . 117.9 no
N47 . C58 . H581 . 118.7 no
C60 . N59 . C70 . 116.9(3) yes
N59 . C60 . C61 . 123.5(3) yes
N59 . C60 . H601 . 115.9 no
C61 . C60 . H601 . 120.6 no
C60 . C61 . C62 . 119.9(3) yes
C60 . C61 . H611 . 120.6 no
C62 . C61 . H611 . 119.5 no
C61 . C62 . C63 . 121.5(3) yes
C61 . C62 . C69 . 116.6(3) yes
C63 . C62 . C69 . 121.7(3) yes
C62 . C63 . C64 . 121.2(3) yes
C62 . C63 . C68 . 121.8(3) yes
C64 . C63 . C68 . 117.0(3) yes
C63 . C64 . C65 . 119.2(3) yes
C63 . C64 . H641 . 121.5 no
C65 . C64 . H641 . 119.3 no
C64 . C65 . N66 . 124.7(3) yes
C64 . C65 . H651 . 117.4 no
N66 . C65 . H651 . 117.8 no
C65 . N66 . C67 . 115.7(3) yes
N66 . C67 . C68 . 124.0(3) yes
N66 . C67 . H671 . 116.7 no
C68 . C67 . H671 . 119.3 no
C67 . C68 . C63 . 119.3(3) yes
C67 . C68 . H681 . 120.9 no
C63 . C68 . H681 . 119.8 no
C62 . C69 . C70 . 119.3(3) yes
C62 . C69 . H691 . 119.8 no
C70 . C69 . H691 . 121.0 no
C69 . C70 . N59 . 123.7(3) yes
C69 . C70 . H701 . 117.5 no
N59 . C70 . H701 . 118.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.370(4) yes
O1 . H11 . 0.832 no
C2 . C3 . 1.401(4) yes
C2 . C8 . 1.390(4) yes
C3 . C4 . 1.400(4) yes
C3 . C14 . 1.527(4) yes
C4 . O5 . 1.364(4) yes
C4 . C6 . 1.407(4) yes
O5 . H51 . 0.837 no
C6 . C7 . 1.391(4) yes
C6 . H61 . 0.922 no
C7 . C8 . 1.399(4) yes
C7 . C9 . 1.510(4) yes
C8 . H81 . 0.922 no
C9 . C10 . 1.534(4) yes
C9 . H92 . 0.986 no
C9 . H91 . 0.970 no
C10 . C11 . 1.525(4) yes
C10 . H102 . 0.969 no
C10 . H101 . 0.967 no
C11 . C12 . 1.521(4) yes
C11 . H112 . 0.978 no
C11 . H111 . 0.978 no
C12 . C13 . 1.524(5) yes
C12 . H121 . 0.982 no
C12 . H122 . 0.968 no
C13 . H132 . 0.970 no
C13 . H133 . 0.969 no
C13 . H131 . 0.972 no
C14 . C15 . 1.519(4) yes
C14 . C19 . 1.546(4) yes
C14 . H141 . 0.983 no
C15 . C16 . 1.327(5) yes
C15 . H151 . 0.954 no
C16 . C17 . 1.503(5) yes
C16 . C23 . 1.506(5) yes
C17 . C18 . 1.526(5) yes
C17 . H172 . 0.975 no
C17 . H171 . 0.969 no
C18 . C19 . 1.544(4) yes
C18 . H182 . 0.963 no
C18 . H181 . 0.961 no
C19 . C20 . 1.514(5) yes
C19 . H191 . 0.968 no
C20 . C21 . 1.508(5) yes
C20 . C22 . 1.331(6) yes
C21 . H212 . 0.975 no
C21 . H213 . 0.961 no
C21 . H211 . 0.959 no
C22 . H222 . 0.937 no
C22 . H221 . 0.939 no
C23 . H233 . 0.972 no
C23 . H231 . 0.981 no
C23 . H232 . 0.970 no
O24 . C25 . 1.373(4) yes
O24 . H241 . 0.824 no
C25 . C26 . 1.401(4) yes
C25 . C31 . 1.399(4) yes
C26 . C27 . 1.400(4) yes
C26 . C37 . 1.526(4) yes
C27 . O28 . 1.364(4) yes
C27 . C29 . 1.401(4) yes
O28 . H281 . 0.835 no
C29 . C30 . 1.403(4) yes
C29 . H291 . 0.930 no
C30 . C31 . 1.392(5) yes
C30 . C32 . 1.509(4) yes
C31 . H311 . 0.935 no
C32 . C33 . 1.537(5) yes
C32 . H322 . 0.966 no
C32 . H321 . 0.984 no
C33 . C34 . 1.527(5) yes
C33 . H332 . 0.974 no
C33 . H331 . 0.965 no
C34 . C35 . 1.532(5) yes
C34 . H342 . 0.963 no
C34 . H341 . 0.971 no
C35 . C36 . 1.526(6) yes
C35 . H352 . 0.980 no
C35 . H351 . 0.977 no
C36 . H362 . 0.970 no
C36 . H361 . 0.971 no
C36 . H363 . 0.968 no
C37 . C38 . 1.519(4) yes
C37 . C42 . 1.535(4) yes
C37 . H371 . 0.982 no
C38 . C39 . 1.332(5) yes
C38 . H381 . 0.930 no
C39 . C40 . 1.506(5) yes
C39 . C46 . 1.506(5) yes
C40 . C41 . 1.523(5) yes
C40 . H401 . 0.971 no
C40 . H402 . 0.969 no
C41 . C42 . 1.537(4) yes
C41 . H411 . 0.980 no
C41 . H412 . 0.965 no
C42 . C43 . 1.521(4) yes
C42 . H421 . 0.976 no
C43 . C44 . 1.334(5) yes
C43 . C45 . 1.492(5) yes
C44 . H441 . 0.931 no
C44 . H442 . 0.930 no
C45 . H451 . 0.967 no
C45 . H453 . 0.961 no
C45 . H452 . 0.962 no
C46 . H463 . 0.977 no
C46 . H461 . 0.954 no
C46 . H462 . 0.969 no
N47 . C48 . 1.332(5) yes
N47 . C58 . 1.341(5) yes
C48 . C49 . 1.385(5) yes
C48 . H481 . 0.928 no
C49 . C50 . 1.398(4) yes
C49 . H491 . 0.942 no
C50 . C51 . 1.497(4) yes
C50 . C57 . 1.396(5) yes
C51 . C52 . 1.398(4) yes
C51 . C56 . 1.389(5) yes
C52 . C53 . 1.382(5) yes
C52 . H521 . 0.939 no
C53 . N54 . 1.345(5) yes
C53 . H531 . 0.942 no
N54 . C55 . 1.327(4) yes
C55 . C56 . 1.391(5) yes
C55 . H551 . 0.943 no
C56 . H561 . 0.941 no
C57 . C58 . 1.389(5) yes
C57 . H571 . 0.934 no
C58 . H581 . 0.929 no
N59 . C60 . 1.338(5) yes
N59 . C70 . 1.328(5) yes
C60 . C61 . 1.381(5) yes
C60 . H601 . 0.941 no
C61 . C62 . 1.390(5) yes
C61 . H611 . 0.943 no
C62 . C63 . 1.487(5) yes
C62 . C69 . 1.398(5) yes
C63 . C64 . 1.393(5) yes
C63 . C68 . 1.392(5) yes
C64 . C65 . 1.383(5) yes
C64 . H641 . 0.933 no
C65 . N66 . 1.338(5) yes
C65 . H651 . 0.916 no
N66 . C67 . 1.336(5) yes
C67 . C68 . 1.396(5) yes
C67 . H671 . 0.939 no
C68 . H681 . 0.938 no
C69 . C70 . 1.390(5) yes
C69 . H691 . 0.935 no
C70 . H701 . 0.931 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H191 . O5 . 123 0.97 2.40 3.036(5) yes
C42 . H421 . O24 . 121 0.98 2.32 2.940(5) yes
O1 . H11 . N59 1_655 160 0.83 1.94 2.736(5) yes
O28 . H281 . N47 1_655 170 0.83 1.90 2.722(5) yes
O24 . H241 . N66 1_554 146 0.82 2.08 2.802(5) yes
O5 . H51 . N54 1_455 167 0.84 1.97 2.791(5) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-7 8 4 x .
3 9 9 x .
0 -16 1 x .
1 -7 6 x .
-4 -9 3 x .
