#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:10:49 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/35/7133530.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_7133530
loop_
_publ_author_name
'Aynetdinova, Daniya'
'Jaschinski, Megan'
'Jenkins, Timothy C.'
'Donohoe, Timothy J.'
_publ_section_title
;
 HFIP promoted carbo-lactonisation as a new route to functionalised
 lactones.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9997
_journal_page_last               10000
_journal_paper_doi               10.1039/d4cc02472a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H22 O2'
_chemical_formula_sum            'C24 H22 O2'
_chemical_formula_weight         342.44
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2023-06-12
_audit_creation_method           'CRYSTALS_ver_14_build_c42b451 '
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7820(19)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.3701(2)
_cell_length_b                   40.8864(8)
_cell_length_c                   14.5271(3)
_cell_measurement_reflns_used    15318
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.04
_cell_measurement_theta_min      3.68
_cell_volume                     5546.1(2)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_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      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.046
_diffrn_reflns_av_unetI/netI     0.070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            65241
_diffrn_reflns_theta_full        75.057
_diffrn_reflns_theta_max         76.589
_diffrn_reflns_theta_min         3.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_exptl_crystal_colour            'translucent clear colourless'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.0010673
_refine_ls_shift/su_mean         0.0000706
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.02P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1275
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1275
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              51
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                9189
_reflns_number_total             11588
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.67
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_scale          2.88(2)
_oxford_structure_analysis_title 028tjd23MJ05
_cod_data_source_file            d4cc02472a2.cif
_cod_data_source_block           2k
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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 7133525--7133530.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7133530
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0623
_reflns_number_all               11588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-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_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
C101 C 0.03223(18) 0.50566(4) 0.11675(11) 0.0284 1.0000 Uani . . . . . .
O102 O 0.01715(16) 0.47739(3) 0.09515(9) 0.0406 1.0000 Uani . . . . . .
C103 C -0.07939(17) 0.53121(4) 0.12972(11) 0.0285 1.0000 Uani . . . . . .
C104 C 0.00360(16) 0.56317(4) 0.12789(11) 0.0258 1.0000 Uani . . . . . .
C105 C 0.15681(16) 0.55294(4) 0.16352(10) 0.0227 1.0000 Uani . . . . . .
O106 O 0.16475(12) 0.51880(3) 0.13340(8) 0.0268 1.0000 Uani . . . . . .
C107 C 0.18298(15) 0.55421(4) 0.26826(10) 0.0223 1.0000 Uani . . . . . .
C108 C 0.16176(17) 0.58370(4) 0.31388(11) 0.0270 1.0000 Uani . . . . . .
C109 C 0.19204(18) 0.58628(4) 0.40870(12) 0.0315 1.0000 Uani . . . . . .
C110 C 0.24406(19) 0.55951(5) 0.45919(11) 0.0342 1.0000 Uani . . . . . .
C111 C 0.26614(18) 0.53022(5) 0.41487(12) 0.0325 1.0000 Uani . . . . . .
C112 C 0.23656(17) 0.52750(4) 0.31967(11) 0.0261 1.0000 Uani . . . . . .
C113 C 0.28102(16) 0.57078(4) 0.12304(10) 0.0259 1.0000 Uani . . . . . .
C114 C 0.27041(16) 0.57418(4) 0.01704(10) 0.0243 1.0000 Uani . . . . . .
C115 C 0.42163(17) 0.57493(4) -0.01446(10) 0.0266 1.0000 Uani . . . . . .
C116 C 0.4799(2) 0.54659(5) -0.04840(13) 0.0378 1.0000 Uani . . . . . .
C117 C 0.6200(2) 0.54608(6) -0.07356(14) 0.0470 1.0000 Uani . . . . . .
C118 C 0.70381(19) 0.57374(6) -0.06458(12) 0.0428 1.0000 Uani . . . . . .
C119 C 0.6477(2) 0.60210(6) -0.03107(14) 0.0429 1.0000 Uani . . . . . .
C120 C 0.50713(19) 0.60275(5) -0.00602(13) 0.0357 1.0000 Uani . . . . . .
C121 C 0.18166(16) 0.60321(4) -0.02025(10) 0.0237 1.0000 Uani . . . . . .
C122 C 0.17709(17) 0.63329(4) 0.02497(11) 0.0275 1.0000 Uani . . . . . .
C123 C 0.09458(18) 0.65888(4) -0.01362(12) 0.0298 1.0000 Uani . . . . . .
C124 C 0.01594(19) 0.65510(4) -0.09770(13) 0.0338 1.0000 Uani . . . . . .
C125 C 0.0192(2) 0.62529(5) -0.14283(12) 0.0361 1.0000 Uani . . . . . .
C126 C 0.10098(18) 0.59971(4) -0.10495(11) 0.0291 1.0000 Uani . . . . . .
C201 C 0.59752(19) 0.34456(5) 0.69718(14) 0.0379 1.0000 Uani . . . . . .
O202 O 0.69474(16) 0.33166(4) 0.74303(12) 0.0535 1.0000 Uani . . . . . .
C203 C 0.5348(2) 0.33591(5) 0.60207(14) 0.0405 1.0000 Uani . . . . . .
C204 C 0.44763(19) 0.36610(5) 0.57220(12) 0.0334 1.0000 Uani . . . . . .
C205 C 0.40392(18) 0.37935(4) 0.66446(11) 0.0289 1.0000 Uani . . . . . .
O206 O 0.52831(13) 0.37045(3) 0.72915(8) 0.0338 1.0000 Uani . . . . . .
C207 C 0.27308(18) 0.36286(4) 0.70010(12) 0.0292 1.0000 Uani . . . . . .
C208 C 0.15918(19) 0.35098(4) 0.64206(13) 0.0345 1.0000 Uani . . . . . .
C209 C 0.0389(2) 0.33808(5) 0.67893(16) 0.0410 1.0000 Uani . . . . . .
C210 C 0.0313(2) 0.33643(5) 0.77313(16) 0.0441 1.0000 Uani . . . . . .
C211 C 0.1439(2) 0.34806(6) 0.83122(16) 0.0469 1.0000 Uani . . . . . .
C212 C 0.2633(2) 0.36126(5) 0.79514(13) 0.0394 1.0000 Uani . . . . . .
C213 C 0.39610(17) 0.41665(4) 0.67215(11) 0.0292 1.0000 Uani . . . . . .
C214 C 0.26329(17) 0.43223(4) 0.62079(10) 0.0258 1.0000 Uani . . . . . .
C215 C 0.24275(18) 0.46804(4) 0.64615(11) 0.0271 1.0000 Uani . . . . . .
C216 C 0.11130(19) 0.48248(4) 0.61799(11) 0.0301 1.0000 Uani . . . . . .
C217 C 0.0797(2) 0.51416(4) 0.64272(13) 0.0357 1.0000 Uani . . . . . .
C218 C 0.1804(2) 0.53224(4) 0.69629(13) 0.0392 1.0000 Uani . . . . . .
C219 C 0.3127(2) 0.51872(5) 0.72292(13) 0.0404 1.0000 Uani . . . . . .
C220 C 0.3449(2) 0.48679(5) 0.69764(12) 0.0341 1.0000 Uani . . . . . .
C221 C 0.25845(17) 0.42896(4) 0.51594(11) 0.0259 1.0000 Uani . . . . . .
C222 C 0.14385(18) 0.41316(4) 0.46791(12) 0.0305 1.0000 Uani . . . . . .
C223 C 0.1343(2) 0.41072(5) 0.37248(13) 0.0396 1.0000 Uani . . . . . .
C224 C 0.2391(2) 0.42432(5) 0.32349(13) 0.0441 1.0000 Uani . . . . . .
C225 C 0.3540(2) 0.44011(5) 0.37018(14) 0.0420 1.0000 Uani . . . . . .
C226 C 0.36377(19) 0.44256(4) 0.46619(13) 0.0333 1.0000 Uani . . . . . .
C301 C 0.2466(2) 0.64799(6) 0.64103(14) 0.0435 1.0000 Uani . . . . . .
O302 O 0.14242(19) 0.65141(5) 0.58631(12) 0.0653 1.0000 Uani . . . . . .
C303 C 0.3393(3) 0.61916(5) 0.65774(16) 0.0496 1.0000 Uani . . . . . .
C304 C 0.4194(2) 0.62586(5) 0.74965(14) 0.0427 1.0000 Uani . . . . . .
C305 C 0.42715(19) 0.66423(5) 0.74953(12) 0.0333 1.0000 Uani . . . . . .
O306 O 0.29327(13) 0.67281(3) 0.69549(9) 0.0369 1.0000 Uani . . . . . .
C307 C 0.55158(18) 0.67652(4) 0.69741(11) 0.0287 1.0000 Uani . . . . . .
C308 C 0.6905(2) 0.66684(5) 0.72604(13) 0.0354 1.0000 Uani . . . . . .
C309 C 0.8051(2) 0.67739(5) 0.67965(14) 0.0401 1.0000 Uani . . . . . .
C310 C 0.7834(2) 0.69804(5) 0.60421(13) 0.0373 1.0000 Uani . . . . . .
C311 C 0.6461(2) 0.70799(5) 0.57582(13) 0.0369 1.0000 Uani . . . . . .
C312 C 0.53075(19) 0.69716(4) 0.62170(12) 0.0328 1.0000 Uani . . . . . .
C313 C 0.4238(2) 0.67793(5) 0.84652(13) 0.0372 1.0000 Uani . . . . . .
C314 C 0.4273(2) 0.71554(5) 0.85321(14) 0.0366 1.0000 Uani . . . . . .
C315 C 0.57863(19) 0.72956(4) 0.85682(14) 0.0361 1.0000 Uani . . . . . .
C316 C 0.6868(2) 0.72005(5) 0.92358(15) 0.0413 1.0000 Uani . . . . . .
C317 C 0.8237(2) 0.73362(5) 0.92399(17) 0.0466 1.0000 Uani . . . . . .
C318 C 0.8529(2) 0.75634(5) 0.85902(19) 0.0518 1.0000 Uani . . . . . .
C319 C 0.7461(2) 0.76617(6) 0.79352(19) 0.0546 1.0000 Uani . . . . . .
C320 C 0.6101(2) 0.75286(5) 0.79257(16) 0.0436 1.0000 Uani . . . . . .
C321 C 0.35144(19) 0.72829(4) 0.93634(14) 0.0354 1.0000 Uani . . . . . .
C322 C 0.3641(2) 0.71374(5) 1.02206(15) 0.0445 1.0000 Uani . . . . . .
C323 C 0.2920(3) 0.72600(6) 1.09428(15) 0.0516 1.0000 Uani . . . . . .
C324 C 0.2053(2) 0.75368(6) 1.08164(15) 0.0501 1.0000 Uani . . . . . .
C325 C 0.1946(2) 0.76892(6) 0.99622(15) 0.0456 1.0000 Uani . . . . . .
C326 C 0.2668(2) 0.75613(5) 0.92484(14) 0.0386 1.0000 Uani . . . . . .
H1031 H -0.1186 0.5274 0.1891 0.0326 1.0000 Uiso R . . . . .
H1032 H -0.1559 0.5296 0.0827 0.0333 1.0000 Uiso R . . . . .
H1041 H -0.0343 0.5802 0.1658 0.0297 1.0000 Uiso R . . . . .
H1042 H 0.0012 0.5714 0.0646 0.0290 1.0000 Uiso R . . . . .
H1081 H 0.1272 0.6020 0.2788 0.0305 1.0000 Uiso R . . . . .
H1091 H 0.1757 0.6064 0.4382 0.0350 1.0000 Uiso R . . . . .
H1101 H 0.2636 0.5608 0.5241 0.0394 1.0000 Uiso R . . . . .
H1111 H 0.3003 0.5118 0.4499 0.0380 1.0000 Uiso R . . . . .
H1121 H 0.2532 0.5073 0.2896 0.0287 1.0000 Uiso R . . . . .
H1131 H 0.2935 0.5925 0.1529 0.0290 1.0000 Uiso R . . . . .
H1132 H 0.3673 0.5577 0.1429 0.0280 1.0000 Uiso R . . . . .
H1141 H 0.2225 0.5538 -0.0093 0.0267 1.0000 Uiso R . . . . .
H1161 H 0.4224 0.5274 -0.0541 0.0429 1.0000 Uiso R . . . . .
H1171 H 0.6587 0.5268 -0.0971 0.0547 1.0000 Uiso R . . . . .
H1181 H 0.8004 0.5732 -0.0810 0.0479 1.0000 Uiso R . . . . .
H1191 H 0.7058 0.6219 -0.0243 0.0496 1.0000 Uiso R . . . . .
H1201 H 0.4706 0.6224 0.0181 0.0416 1.0000 Uiso R . . . . .
H1221 H 0.2282 0.6367 0.0823 0.0311 1.0000 Uiso R . . . . .
H1231 H 0.0917 0.6793 0.0176 0.0347 1.0000 Uiso R . . . . .
H1241 H -0.0402 0.6723 -0.1248 0.0388 1.0000 Uiso R . . . . .
H1251 H -0.0344 0.6223 -0.2006 0.0411 1.0000 Uiso R . . . . .
H1261 H 0.1026 0.5798 -0.1360 0.0320 1.0000 Uiso R . . . . .
H2031 H 0.6100 0.3307 0.5611 0.0459 1.0000 Uiso R . . . . .
H2032 H 0.4716 0.3166 0.6054 0.0462 1.0000 Uiso R . . . . .
H2041 H 0.5068 0.3826 0.5439 0.0373 1.0000 Uiso R . . . . .
H2042 H 0.3645 0.3618 0.5293 0.0380 1.0000 Uiso R . . . . .
H2081 H 0.1641 0.3518 0.5778 0.0383 1.0000 Uiso R . . . . .
H2091 H -0.0363 0.3307 0.6380 0.0485 1.0000 Uiso R . . . . .
H2101 H -0.0512 0.3273 0.7976 0.0497 1.0000 Uiso R . . . . .
H2111 H 0.1390 0.3464 0.8969 0.0541 1.0000 Uiso R . . . . .
H2121 H 0.3412 0.3695 0.8360 0.0466 1.0000 Uiso R . . . . .
H2131 H 0.3937 0.4220 0.7367 0.0333 1.0000 Uiso R . . . . .
H2132 H 0.4848 0.4261 0.6502 0.0330 1.0000 Uiso R . . . . .
H2141 H 0.1800 0.4204 0.6398 0.0276 1.0000 Uiso R . . . . .
H2161 H 0.0417 0.4700 0.5824 0.0342 1.0000 Uiso R . . . . .
H2171 H -0.0129 0.5237 0.6230 0.0410 1.0000 Uiso R . . . . .
H2181 H 0.1576 0.5540 0.7154 0.0443 1.0000 Uiso R . . . . .
H2191 H 0.3813 0.5316 0.7583 0.0466 1.0000 Uiso R . . . . .
H2201 H 0.4366 0.4779 0.7160 0.0385 1.0000 Uiso R . . . . .
H2221 H 0.0692 0.4041 0.5011 0.0352 1.0000 Uiso R . . . . .
H2231 H 0.0541 0.3999 0.3410 0.0453 1.0000 Uiso R . . . . .
H2241 H 0.2316 0.4232 0.2582 0.0501 1.0000 Uiso R . . . . .
H2251 H 0.4274 0.4495 0.3372 0.0480 1.0000 Uiso R . . . . .
H2261 H 0.4410 0.4536 0.4977 0.0363 1.0000 Uiso R . . . . .
H3031 H 0.4077 0.6177 0.6085 0.0566 1.0000 Uiso R . . . . .
H3032 H 0.2810 0.5992 0.6563 0.0566 1.0000 Uiso R . . . . .
H3041 H 0.5168 0.6156 0.7558 0.0493 1.0000 Uiso R . . . . .
H3042 H 0.3647 0.6190 0.8003 0.0493 1.0000 Uiso R . . . . .
H3081 H 0.7084 0.6530 0.7780 0.0401 1.0000 Uiso R . . . . .
H3091 H 0.8990 0.6704 0.6987 0.0467 1.0000 Uiso R . . . . .
H3101 H 0.8616 0.7053 0.5716 0.0417 1.0000 Uiso R . . . . .
H3111 H 0.6308 0.7223 0.5238 0.0423 1.0000 Uiso R . . . . .
H3121 H 0.4373 0.7041 0.6010 0.0377 1.0000 Uiso R . . . . .
H3131 H 0.5062 0.6681 0.8869 0.0433 1.0000 Uiso R . . . . .
H3132 H 0.3326 0.6703 0.8705 0.0421 1.0000 Uiso R . . . . .
H3141 H 0.3662 0.7225 0.7941 0.0423 1.0000 Uiso R . . . . .
H3161 H 0.6695 0.7047 0.9702 0.0481 1.0000 Uiso R . . . . .
H3171 H 0.8965 0.7271 0.9697 0.0530 1.0000 Uiso R . . . . .
H3181 H 0.9456 0.7654 0.8593 0.0585 1.0000 Uiso R . . . . .
H3191 H 0.7649 0.7821 0.7490 0.0632 1.0000 Uiso R . . . . .
H3201 H 0.5369 0.7597 0.7471 0.0514 1.0000 Uiso R . . . . .
H3221 H 0.4251 0.6945 1.0325 0.0523 1.0000 Uiso R . . . . .
H3231 H 0.3016 0.7155 1.1522 0.0595 1.0000 Uiso R . . . . .
H3241 H 0.1555 0.7625 1.1302 0.0568 1.0000 Uiso R . . . . .
H3251 H 0.1385 0.7880 0.9873 0.0529 1.0000 Uiso R . . . . .
H3261 H 0.2588 0.7673 0.8644 0.0447 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'
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
O102 . C101 . C103 . 129.31(16) yes
O102 . C101 . O106 . 120.86(16) yes
C103 . C101 . O106 . 109.83(13) yes
C101 . C103 . C104 . 103.47(13) yes
C101 . C103 . H1031 . 108.4 no
C104 . C103 . H1031 . 112.5 no
C101 . C103 . H1032 . 110.7 no
C104 . C103 . H1032 . 113.7 no
H1031 . C103 . H1032 . 107.9 no
C103 . C104 . C105 . 102.94(13) yes
C103 . C104 . H1041 . 113.1 no
C105 . C104 . H1041 . 112.1 no
C103 . C104 . H1042 . 109.9 no
C105 . C104 . H1042 . 110.9 no
H1041 . C104 . H1042 . 107.8 no
C104 . C105 . O106 . 103.11(12) yes
C104 . C105 . C107 . 113.21(12) yes
O106 . C105 . C107 . 108.83(12) yes
C104 . C105 . C113 . 117.23(13) yes
O106 . C105 . C113 . 106.24(12) yes
C107 . C105 . C113 . 107.66(12) yes
C105 . O106 . C101 . 111.21(12) yes
C105 . C107 . C108 . 119.07(14) yes
C105 . C107 . C112 . 122.03(14) yes
C108 . C107 . C112 . 118.76(14) yes
C107 . C108 . C109 . 120.73(15) yes
C107 . C108 . H1081 . 118.9 no
C109 . C108 . H1081 . 120.4 no
C108 . C109 . C110 . 120.01(16) yes
C108 . C109 . H1091 . 119.2 no
C110 . C109 . H1091 . 120.8 no
C109 . C110 . C111 . 119.86(15) yes
C109 . C110 . H1101 . 120.8 no
C111 . C110 . H1101 . 119.3 no
C110 . C111 . C112 . 120.41(16) yes
C110 . C111 . H1111 . 119.7 no
C112 . C111 . H1111 . 119.9 no
C107 . C112 . C111 . 120.22(16) yes
C107 . C112 . H1121 . 119.9 no
C111 . C112 . H1121 . 119.9 no
C105 . C113 . C114 . 116.02(13) yes
C105 . C113 . H1131 . 108.9 no
C114 . C113 . H1131 . 110.6 no
C105 . C113 . H1132 . 105.0 no
C114 . C113 . H1132 . 108.8 no
H1131 . C113 . H1132 . 107.0 no
C113 . C114 . C115 . 108.51(12) yes
C113 . C114 . C121 . 114.43(13) yes
C115 . C114 . C121 . 111.78(13) yes
C113 . C114 . H1141 . 107.1 no
C115 . C114 . H1141 . 107.4 no
C121 . C114 . H1141 . 107.3 no
C114 . C115 . C116 . 119.49(16) yes
C114 . C115 . C120 . 122.19(15) yes
C116 . C115 . C120 . 118.24(16) yes
C115 . C116 . C117 . 120.9(2) yes
C115 . C116 . H1161 . 118.9 no
C117 . C116 . H1161 . 120.2 no
C116 . C117 . C118 . 120.4(2) yes
C116 . C117 . H1171 . 120.5 no
C118 . C117 . H1171 . 119.2 no
C117 . C118 . C119 . 119.53(17) yes
C117 . C118 . H1181 . 120.2 no
C119 . C118 . H1181 . 120.3 no
C118 . C119 . C120 . 120.3(2) yes
C118 . C119 . H1191 . 120.4 no
C120 . C119 . H1191 . 119.3 no
C119 . C120 . C115 . 120.71(19) yes
C119 . C120 . H1201 . 119.2 no
C115 . C120 . H1201 . 120.1 no
C114 . C121 . C122 . 123.81(14) yes
C114 . C121 . C126 . 118.21(14) yes
C122 . C121 . C126 . 117.98(15) yes
C121 . C122 . C123 . 120.71(15) yes
C121 . C122 . H1221 . 121.0 no
C123 . C122 . H1221 . 118.3 no
C122 . C123 . C124 . 120.64(16) yes
C122 . C123 . H1231 . 120.3 no
C124 . C123 . H1231 . 119.1 no
C123 . C124 . C125 . 119.07(16) yes
C123 . C124 . H1241 . 121.5 no
C125 . C124 . H1241 . 119.4 no
C124 . C125 . C126 . 120.68(16) yes
C124 . C125 . H1251 . 120.1 no
C126 . C125 . H1251 . 119.3 no
C121 . C126 . C125 . 120.92(15) yes
C121 . C126 . H1261 . 119.1 no
C125 . C126 . H1261 . 120.0 no
O202 . C201 . C203 . 128.9(2) yes
O202 . C201 . O206 . 121.21(19) yes
C203 . C201 . O206 . 109.93(15) yes
C201 . C203 . C204 . 103.38(16) yes
C201 . C203 . H2031 . 111.3 no
C204 . C203 . H2031 . 113.4 no
C201 . C203 . H2032 . 109.4 no
C204 . C203 . H2032 . 110.6 no
H2031 . C203 . H2032 . 108.6 no
C203 . C204 . C205 . 102.32(14) yes
C203 . C204 . H2041 . 111.5 no
C205 . C204 . H2041 . 108.9 no
C203 . C204 . H2042 . 114.8 no
C205 . C204 . H2042 . 111.4 no
H2041 . C204 . H2042 . 107.7 no
C204 . C205 . O206 . 102.39(13) yes
C204 . C205 . C207 . 114.90(14) yes
O206 . C205 . C207 . 106.74(13) yes
C204 . C205 . C213 . 115.70(14) yes
O206 . C205 . C213 . 103.79(13) yes
C207 . C205 . C213 . 111.75(14) yes
C205 . O206 . C201 . 110.56(13) yes
C205 . C207 . C208 . 123.07(16) yes
C205 . C207 . C212 . 118.54(15) yes
C208 . C207 . C212 . 118.29(17) yes
C207 . C208 . C209 . 120.27(18) yes
C207 . C208 . H2081 . 119.4 no
C209 . C208 . H2081 . 120.3 no
C208 . C209 . C210 . 120.76(18) yes
C208 . C209 . H2091 . 118.0 no
C210 . C209 . H2091 . 121.2 no
C209 . C210 . C211 . 119.36(18) yes
C209 . C210 . H2101 . 120.0 no
C211 . C210 . H2101 . 120.6 no
C210 . C211 . C212 . 120.3(2) yes
C210 . C211 . H2111 . 119.0 no
C212 . C211 . H2111 . 120.7 no
C207 . C212 . C211 . 121.05(18) yes
C207 . C212 . H2121 . 119.1 no
C211 . C212 . H2121 . 119.9 no
C205 . C213 . C214 . 114.81(13) yes
C205 . C213 . H2131 . 107.7 no
C214 . C213 . H2131 . 107.1 no
C205 . C213 . H2132 . 108.6 no
C214 . C213 . H2132 . 110.4 no
H2131 . C213 . H2132 . 108.1 no
C213 . C214 . C215 . 113.22(13) yes
C213 . C214 . C221 . 113.84(13) yes
C215 . C214 . C221 . 109.34(13) yes
C213 . C214 . H2141 . 107.0 no
C215 . C214 . H2141 . 106.6 no
C221 . C214 . H2141 . 106.3 no
C214 . C215 . C216 . 117.44(14) yes
C214 . C215 . C220 . 124.21(16) yes
C216 . C215 . C220 . 118.33(16) yes
C215 . C216 . C217 . 121.50(17) yes
C215 . C216 . H2161 . 118.9 no
C217 . C216 . H2161 . 119.6 no
C216 . C217 . C218 . 119.69(18) yes
C216 . C217 . H2171 . 120.2 no
C218 . C217 . H2171 . 120.1 no
C217 . C218 . C219 . 119.77(17) yes
C217 . C218 . H2181 . 119.9 no
C219 . C218 . H2181 . 120.3 no
C218 . C219 . C220 . 120.58(17) yes
C218 . C219 . H2191 . 118.8 no
C220 . C219 . H2191 . 120.6 no
C219 . C220 . C215 . 120.09(18) yes
C219 . C220 . H2201 . 119.7 no
C215 . C220 . H2201 . 120.2 no
C214 . C221 . C222 . 119.94(15) yes
C214 . C221 . C226 . 121.45(15) yes
C222 . C221 . C226 . 118.56(15) yes
C221 . C222 . C223 . 121.24(17) yes
C221 . C222 . H2221 . 119.6 no
C223 . C222 . H2221 . 119.2 no
C222 . C223 . C224 . 119.90(18) yes
C222 . C223 . H2231 . 119.8 no
C224 . C223 . H2231 . 120.3 no
C223 . C224 . C225 . 119.62(17) yes
C223 . C224 . H2241 . 120.1 no
C225 . C224 . H2241 . 120.3 no
C224 . C225 . C226 . 120.53(18) yes
C224 . C225 . H2251 . 120.5 no
C226 . C225 . H2251 . 119.0 no
C225 . C226 . C221 . 120.14(17) yes
C225 . C226 . H2261 . 120.4 no
C221 . C226 . H2261 . 119.5 no
O302 . C301 . C303 . 129.1(2) yes
O302 . C301 . O306 . 120.3(2) yes
C303 . C301 . O306 . 110.51(17) yes
C301 . C303 . C304 . 104.19(17) yes
C301 . C303 . H3031 . 109.5 no
C304 . C303 . H3031 . 110.1 no
C301 . C303 . H3032 . 110.0 no
C304 . C303 . H3032 . 114.0 no
H3031 . C303 . H3032 . 108.9 no
C303 . C304 . C305 . 101.59(16) yes
C303 . C304 . H3041 . 112.8 no
C305 . C304 . H3041 . 112.2 no
C303 . C304 . H3042 . 111.3 no
C305 . C304 . H3042 . 108.5 no
H3041 . C304 . H3042 . 110.1 no
C304 . C305 . O306 . 101.66(14) yes
C304 . C305 . C307 . 111.48(15) yes
O306 . C305 . C307 . 108.09(14) yes
C304 . C305 . C313 . 111.27(15) yes
O306 . C305 . C313 . 109.02(15) yes
C307 . C305 . C313 . 114.47(14) yes
C305 . O306 . C301 . 111.01(16) yes
C305 . C307 . C308 . 119.51(15) yes
C305 . C307 . C312 . 122.03(16) yes
C308 . C307 . C312 . 118.46(16) yes
C307 . C308 . C309 . 120.72(16) yes
C307 . C308 . H3081 . 120.4 no
C309 . C308 . H3081 . 118.8 no
C308 . C309 . C310 . 120.46(17) yes
C308 . C309 . H3091 . 120.3 no
C310 . C309 . H3091 . 119.2 no
C309 . C310 . C311 . 119.21(17) yes
C309 . C310 . H3101 . 121.0 no
C311 . C310 . H3101 . 119.8 no
C310 . C311 . C312 . 120.43(17) yes
C310 . C311 . H3111 . 119.4 no
C312 . C311 . H3111 . 120.2 no
C311 . C312 . C307 . 120.72(16) yes
C311 . C312 . H3121 . 119.2 no
C307 . C312 . H3121 . 120.1 no
C305 . C313 . C314 . 115.12(16) yes
C305 . C313 . H3131 . 108.5 no
C314 . C313 . H3131 . 110.4 no
C305 . C313 . H3132 . 107.0 no
C314 . C313 . H3132 . 107.8 no
H3131 . C313 . H3132 . 107.8 no
C313 . C314 . C315 . 113.06(16) yes
C313 . C314 . C321 . 112.22(16) yes
C315 . C314 . C321 . 109.50(14) yes
C313 . C314 . H3141 . 102.4 no
C315 . C314 . H3141 . 112.0 no
C321 . C314 . H3141 . 107.4 no
C314 . C315 . C316 . 122.48(19) yes
C314 . C315 . C320 . 119.04(18) yes
C316 . C315 . C320 . 118.47(18) yes
C315 . C316 . C317 . 120.3(2) yes
C315 . C316 . H3161 . 121.5 no
C317 . C316 . H3161 . 118.2 no
C316 . C317 . C318 . 120.2(2) yes
C316 . C317 . H3171 . 119.8 no
C318 . C317 . H3171 . 120.0 no
C317 . C318 . C319 . 119.83(19) yes
C317 . C318 . H3181 . 120.0 no
C319 . C318 . H3181 . 120.2 no
C318 . C319 . C320 . 120.4(2) yes
C318 . C319 . H3191 . 120.4 no
C320 . C319 . H3191 . 119.2 no
C319 . C320 . C315 . 120.8(2) yes
C319 . C320 . H3201 . 119.9 no
C315 . C320 . H3201 . 119.3 no
C314 . C321 . C322 . 123.48(18) yes
C314 . C321 . C326 . 118.59(18) yes
C322 . C321 . C326 . 117.92(19) yes
C321 . C322 . C323 . 121.1(2) yes
C321 . C322 . H3221 . 119.6 no
C323 . C322 . H3221 . 119.2 no
C322 . C323 . C324 . 120.5(2) yes
C322 . C323 . H3231 . 119.5 no
C324 . C323 . H3231 . 120.0 no
C323 . C324 . C325 . 118.7(2) yes
C323 . C324 . H3241 . 121.7 no
C325 . C324 . H3241 . 119.5 no
C324 . C325 . C326 . 119.8(2) yes
C324 . C325 . H3251 . 119.6 no
C326 . C325 . H3251 . 120.7 no
C321 . C326 . C325 . 121.9(2) yes
C321 . C326 . H3261 . 119.1 no
C325 . C326 . H3261 . 119.0 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
C101 . O102 . 1.203(2) yes
C101 . C103 . 1.501(2) yes
C101 . O106 . 1.356(2) yes
C103 . C104 . 1.522(2) yes
C103 . H1031 . 0.977 no
C103 . H1032 . 0.950 no
C104 . C105 . 1.543(2) yes
C104 . H1041 . 0.973 no
C104 . H1042 . 0.978 no
C105 . O106 . 1.4667(18) yes
C105 . C107 . 1.522(2) yes
C105 . C113 . 1.532(2) yes
C107 . C108 . 1.398(2) yes
C107 . C112 . 1.393(2) yes
C108 . C109 . 1.387(2) yes
C108 . H1081 . 0.948 no
C109 . C110 . 1.383(3) yes
C109 . H1091 . 0.947 no
C110 . C111 . 1.384(3) yes
C110 . H1101 . 0.947 no
C111 . C112 . 1.392(2) yes
C111 . H1111 . 0.950 no
C112 . H1121 . 0.952 no
C113 . C114 . 1.541(2) yes
C113 . H1131 . 0.990 no
C113 . H1132 . 0.991 no
C114 . C115 . 1.525(2) yes
C114 . C121 . 1.523(2) yes
C114 . H1141 . 1.006 no
C115 . C116 . 1.389(3) yes
C115 . C120 . 1.391(3) yes
C116 . C117 . 1.392(3) yes
C116 . H1161 . 0.953 no
C117 . C118 . 1.377(3) yes
C117 . H1171 . 0.945 no
C118 . C119 . 1.379(3) yes
C118 . H1181 . 0.955 no
C119 . C120 . 1.396(3) yes
C119 . H1191 . 0.974 no
C120 . H1201 . 0.952 no
C121 . C122 . 1.397(2) yes
C121 . C126 . 1.397(2) yes
C122 . C123 . 1.391(2) yes
C122 . H1221 . 0.936 no
C123 . C124 . 1.382(2) yes
C123 . H1231 . 0.951 no
C124 . C125 . 1.385(3) yes
C124 . H1241 . 0.946 no
C125 . C126 . 1.383(2) yes
C125 . H1251 . 0.950 no
C126 . H1261 . 0.932 no
C201 . O202 . 1.204(2) yes
C201 . C203 . 1.498(3) yes
C201 . O206 . 1.344(2) yes
C203 . C204 . 1.523(2) yes
C203 . H2031 . 0.984 no
C203 . H2032 . 0.992 no
C204 . C205 . 1.533(2) yes
C204 . H2041 . 0.985 no
C204 . H2042 . 0.972 no
C205 . O206 . 1.4804(19) yes
C205 . C207 . 1.527(2) yes
C205 . C213 . 1.531(2) yes
C207 . C208 . 1.391(2) yes
C207 . C212 . 1.393(3) yes
C208 . C209 . 1.391(3) yes
C208 . H2081 . 0.939 no
C209 . C210 . 1.378(3) yes
C209 . H2091 . 0.933 no
C210 . C211 . 1.380(3) yes
C210 . H2101 . 0.953 no
C211 . C212 . 1.384(3) yes
C211 . H2111 . 0.961 no
C212 . H2121 . 0.963 no
C213 . C214 . 1.535(2) yes
C213 . H2131 . 0.965 no
C213 . H2132 . 0.993 no
C214 . C215 . 1.526(2) yes
C214 . C221 . 1.526(2) yes
C214 . H2141 . 0.977 no
C215 . C216 . 1.396(2) yes
C215 . C220 . 1.394(2) yes
C216 . C217 . 1.383(2) yes
C216 . H2161 . 0.946 no
C217 . C218 . 1.386(3) yes
C217 . H2171 . 0.972 no
C218 . C219 . 1.383(3) yes
C218 . H2181 . 0.963 no
C219 . C220 . 1.396(3) yes
C219 . H2191 . 0.948 no
C220 . H2201 . 0.951 no
C221 . C222 . 1.390(2) yes
C221 . C226 . 1.387(2) yes
C222 . C223 . 1.385(3) yes
C222 . H2221 . 0.957 no
C223 . C224 . 1.378(3) yes
C223 . H2231 . 0.954 no
C224 . C225 . 1.383(3) yes
C224 . H2241 . 0.947 no
C225 . C226 . 1.394(3) yes
C225 . H2251 . 0.952 no
C226 . H2261 . 0.939 no
C301 . O302 . 1.214(3) yes
C301 . C303 . 1.472(3) yes
C301 . O306 . 1.338(2) yes
C303 . C304 . 1.502(3) yes
C303 . H3031 . 1.001 no
C303 . H3032 . 0.980 no
C304 . C305 . 1.571(3) yes
C304 . H3041 . 1.002 no
C304 . H3042 . 0.973 no
C305 . O306 . 1.466(2) yes
C305 . C307 . 1.527(2) yes
C305 . C313 . 1.519(2) yes
C307 . C308 . 1.391(3) yes
C307 . C312 . 1.387(2) yes
C308 . C309 . 1.383(3) yes
C308 . H3081 . 0.948 no
C309 . C310 . 1.385(3) yes
C309 . H3091 . 0.944 no
C310 . C311 . 1.380(3) yes
C310 . H3101 . 0.951 no
C311 . C312 . 1.389(3) yes
C311 . H3111 . 0.956 no
C312 . H3121 . 0.946 no
C313 . C314 . 1.541(3) yes
C313 . H3131 . 1.013 no
C313 . H3132 . 1.001 no
C314 . C315 . 1.526(2) yes
C314 . C321 . 1.542(3) yes
C314 . H3141 . 1.031 no
C315 . C316 . 1.398(3) yes
C315 . C320 . 1.383(3) yes
C316 . C317 . 1.397(3) yes
C316 . H3161 . 0.948 no
C317 . C318 . 1.368(4) yes
C317 . H3171 . 0.950 no
C318 . C319 . 1.382(3) yes
C318 . H3181 . 0.944 no
C319 . C320 . 1.385(3) yes
C319 . H3191 . 0.944 no
C320 . H3201 . 0.954 no
C321 . C322 . 1.376(3) yes
C321 . C326 . 1.389(3) yes
C322 . C323 . 1.388(3) yes
C322 . H3221 . 0.977 no
C323 . C324 . 1.396(4) yes
C323 . H3231 . 0.943 no
C324 . C325 . 1.385(3) yes
C324 . H3241 . 0.949 no
C325 . C326 . 1.387(3) yes
C325 . H3251 . 0.943 no
C326 . H3261 . 0.987 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
C104 . H1042 . C121 . 132 0.98 2.53 3.270(3) yes
C117 . H1171 . O106 2_665 162 0.94 2.58 3.486(3) yes
C210 . H2101 . O202 1_455 130 0.95 2.45 3.153(3) yes
C323 . H3231 . O202 2_667 155 0.94 2.45 3.333(3) yes
