#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517439.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_4517439
loop_
_publ_author_name
'Rajesh, U. Chinna'
'Losovyj, Yaroslav'
'Chen, Chun-Hsing'
'Zaleski, Jeffrey M.'
_publ_section_title
;
 Designing Synergistic Nanocatalysts for Multiple Substrate Activation:
 Interlattice Ag--Fe3O4 Hybrid Materials for CO2-Inserted Lactones
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3349
_journal_page_last               3359
_journal_paper_doi               10.1021/acscatal.9b04260
_journal_year                    2020
_chemical_formula_moiety         'C19 H14 O3'
_chemical_formula_sum            'C19 H14 O3'
_chemical_formula_weight         290.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-06-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_cell_angle_alpha                90
_cell_angle_beta                 102.4922(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3197(3)
_cell_length_b                   15.6008(4)
_cell_length_c                   16.3530(5)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2819.51(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26790
_diffrn_reflns_theta_full        28.754
_diffrn_reflns_theta_max         28.754
_diffrn_reflns_theta_min         1.825
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block fragment'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9862
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0004017
_refine_ls_shift/su_mean         0.0000439
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1099
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5357
_reflns_number_total             7304
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0667
_oxford_refine_ls_scale          0.11447(4)
_oxford_reflns_number_all        7282
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_18068_0m in P2(1)/n'
_cod_data_source_file            cs9b04260_si_002.cif
_cod_data_source_block           18068
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517439.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4517439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,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
O1 O 0.38054(9) 0.54437(8) 0.56078(7) 0.0448 1.0000 Uani . . . . . .
O2 O 0.33862(8) 0.45095(7) 0.65459(7) 0.0347 1.0000 Uani . . . . . .
O3 O -0.22395(8) 0.52308(7) 0.66843(7) 0.0374 1.0000 Uani . . . . . .
O4 O 0.38365(10) 0.37699(7) 0.95710(7) 0.0416 1.0000 Uani . . . . . .
O5 O 0.52862(9) 0.37246(7) 0.88308(7) 0.0381 1.0000 Uani . . . . . .
O6 O 0.33289(8) 0.11345(6) 0.57183(6) 0.0315 1.0000 Uani . . . . . .
C1 C 0.30893(12) 0.51570(9) 0.59793(9) 0.0309 1.0000 Uani . . . . . .
C2 C 0.18206(11) 0.53912(8) 0.59388(8) 0.0247 1.0000 Uani . . . . . .
C3 C 0.11276(12) 0.59930(8) 0.54543(8) 0.0259 1.0000 Uani . . . . . .
C4 C -0.00840(12) 0.60957(8) 0.55256(8) 0.0254 1.0000 Uani . . . . . .
C5 C -0.08102(13) 0.67325(9) 0.50372(9) 0.0322 1.0000 Uani . . . . . .
C6 C -0.19809(14) 0.68395(10) 0.50914(10) 0.0380 1.0000 Uani . . . . . .
C7 C -0.24870(13) 0.63288(10) 0.56326(10) 0.0353 1.0000 Uani . . . . . .
C8 C -0.18074(11) 0.57175(8) 0.61285(9) 0.0275 1.0000 Uani . . . . . .
C9 C -0.05677(11) 0.55655(8) 0.60926(8) 0.0229 1.0000 Uani . . . . . .
C10 C 0.01881(11) 0.49299(8) 0.65931(8) 0.0222 1.0000 Uani . . . . . .
C11 C 0.13675(11) 0.48806(8) 0.64991(8) 0.0237 1.0000 Uani . . . . . .
C12 C 0.23702(12) 0.42989(10) 0.69222(9) 0.0294 1.0000 Uani . . . . . .
C13 C -0.01806(11) 0.43249(8) 0.72011(8) 0.0230 1.0000 Uani . . . . . .
C14 C -0.10184(12) 0.36708(9) 0.69516(9) 0.0299 1.0000 Uani . . . . . .
C15 C -0.13129(14) 0.31111(10) 0.75327(10) 0.0355 1.0000 Uani . . . . . .
C16 C -0.07697(14) 0.31878(10) 0.83731(10) 0.0358 1.0000 Uani . . . . . .
C17 C 0.00840(13) 0.38220(10) 0.86279(9) 0.0320 1.0000 Uani . . . . . .
C18 C 0.03758(12) 0.43834(9) 0.80470(8) 0.0270 1.0000 Uani . . . . . .
C19 C -0.34874(16) 0.53090(17) 0.66994(19) 0.0673 1.0000 Uani . . . . . .
C101 C 0.41998(13) 0.34806(9) 0.89905(9) 0.0320 1.0000 Uani . . . . . .
C102 C 0.36439(12) 0.28631(9) 0.83418(8) 0.0268 1.0000 Uani . . . . . .
C103 C 0.25435(12) 0.24672(9) 0.82156(9) 0.0291 1.0000 Uani . . . . . .
C104 C 0.21988(11) 0.19258(9) 0.75146(9) 0.0281 1.0000 Uani . . . . . .
C105 C 0.10487(13) 0.15174(10) 0.73634(11) 0.0379 1.0000 Uani . . . . . .
C106 C 0.06869(14) 0.10110(11) 0.66833(12) 0.0436 1.0000 Uani . . . . . .
C107 C 0.14369(13) 0.08709(10) 0.61169(11) 0.0366 1.0000 Uani . . . . . .
C108 C 0.25610(11) 0.12464(9) 0.62444(9) 0.0276 1.0000 Uani . . . . . .
C109 C 0.29947(11) 0.17931(8) 0.69493(8) 0.0251 1.0000 Uani . . . . . .
C110 C 0.41515(11) 0.22175(8) 0.71066(8) 0.0243 1.0000 Uani . . . . . .
C111 C 0.44228(11) 0.27383(8) 0.77968(8) 0.0259 1.0000 Uani . . . . . .
C112 C 0.55314(13) 0.32729(11) 0.81096(10) 0.0355 1.0000 Uani . . . . . .
C113 C 0.50774(11) 0.21488(8) 0.65800(8) 0.0246 1.0000 Uani . . . . . .
C114 C 0.58644(12) 0.14540(9) 0.66623(9) 0.0303 1.0000 Uani . . . . . .
C115 C 0.67518(13) 0.14177(10) 0.61952(10) 0.0364 1.0000 Uani . . . . . .
C116 C 0.68669(14) 0.20717(11) 0.56511(10) 0.0395 1.0000 Uani . . . . . .
C117 C 0.61049(14) 0.27703(11) 0.55753(10) 0.0377 1.0000 Uani . . . . . .
C118 C 0.52179(12) 0.28130(10) 0.60429(9) 0.0310 1.0000 Uani . . . . . .
C119 C 0.29897(15) 0.05363(11) 0.50456(10) 0.0376 1.0000 Uani . . . . . .
H31 H 0.1453(13) 0.6363(10) 0.5062(10) 0.0304 1.0000 Uiso . . . . . .
H51 H -0.0452(14) 0.7079(11) 0.4652(11) 0.0384 1.0000 Uiso . . . . . .
H61 H -0.2485(15) 0.7274(11) 0.4763(11) 0.0442 1.0000 Uiso . . . . . .
H71 H -0.3333(15) 0.6401(10) 0.5672(10) 0.0411 1.0000 Uiso . . . . . .
H121 H 0.2627(14) 0.4412(10) 0.7539(10) 0.0356 1.0000 Uiso . . . . . .
H122 H 0.2172(14) 0.3687(11) 0.6822(10) 0.0356 1.0000 Uiso . . . . . .
H141 H -0.1407(14) 0.3624(10) 0.6363(10) 0.0347 1.0000 Uiso . . . . . .
H151 H -0.1927(15) 0.2676(11) 0.7333(10) 0.0404 1.0000 Uiso . . . . . .
H161 H -0.0964(15) 0.2788(11) 0.8792(11) 0.0434 1.0000 Uiso . . . . . .
H171 H 0.0472(14) 0.3865(10) 0.9207(10) 0.0366 1.0000 Uiso . . . . . .
H181 H 0.0966(14) 0.4825(10) 0.8235(9) 0.0315 1.0000 Uiso . . . . . .
H191 H -0.359(2) 0.4914(16) 0.7134(15) 0.0810 1.0000 Uiso . . . . . .
H192 H -0.369(2) 0.5903(16) 0.6864(15) 0.0810 1.0000 Uiso . . . . . .
H193 H -0.399(2) 0.5181(15) 0.6162(15) 0.0810 1.0000 Uiso . . . . . .
H1031 H 0.2008(14) 0.2560(10) 0.8595(10) 0.0342 1.0000 Uiso . . . . . .
H1051 H 0.0552(16) 0.1619(11) 0.7778(11) 0.0447 1.0000 Uiso . . . . . .
H1061 H -0.0099(17) 0.0741(11) 0.6586(11) 0.0505 1.0000 Uiso . . . . . .
H1071 H 0.1173(15) 0.0535(11) 0.5636(11) 0.0434 1.0000 Uiso . . . . . .
H1121 H 0.6267(15) 0.2930(11) 0.8308(11) 0.0422 1.0000 Uiso . . . . . .
H1122 H 0.5669(15) 0.3721(11) 0.7700(11) 0.0422 1.0000 Uiso . . . . . .
H1141 H 0.5778(14) 0.1000(10) 0.7025(10) 0.0349 1.0000 Uiso . . . . . .
H1151 H 0.7283(16) 0.0932(11) 0.6275(11) 0.0458 1.0000 Uiso . . . . . .
H1161 H 0.7489(16) 0.2025(11) 0.5334(11) 0.0479 1.0000 Uiso . . . . . .
H1171 H 0.6166(15) 0.3237(11) 0.5192(11) 0.0435 1.0000 Uiso . . . . . .
H1181 H 0.4685(14) 0.3307(11) 0.5994(10) 0.0376 1.0000 Uiso . . . . . .
H1191 H 0.3694(17) 0.0480(11) 0.4780(11) 0.0468 1.0000 Uiso . . . . . .
H1192 H 0.2804(15) -0.0044(12) 0.5272(11) 0.0468 1.0000 Uiso . . . . . .
H1193 H 0.2286(16) 0.0760(11) 0.4635(11) 0.0468 1.0000 Uiso . . . . . .
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 0.0033 0.0016 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 0.0106 0.0060 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
C1 . O2 . C12 . 110.72(10) yes
C8 . O3 . C19 . 117.87(13) yes
C101 . O5 . C112 . 111.01(11) yes
C108 . O6 . C119 . 117.93(11) yes
O2 . C1 . O1 . 121.77(13) yes
O2 . C1 . C2 . 108.05(12) yes
O1 . C1 . C2 . 130.18(14) yes
C1 . C2 . C3 . 129.19(13) yes
C1 . C2 . C11 . 108.87(11) yes
C3 . C2 . C11 . 121.94(12) yes
C2 . C3 . C4 . 118.56(12) yes
C2 . C3 . H31 . 122.0(9) no
C4 . C3 . H31 . 119.4(9) no
C3 . C4 . C5 . 119.20(13) yes
C3 . C4 . C9 . 120.08(11) yes
C5 . C4 . C9 . 120.72(12) yes
C4 . C5 . C6 . 120.25(14) yes
C4 . C5 . H51 . 118.5(9) no
C6 . C5 . H51 . 121.3(9) no
C5 . C6 . C7 . 120.62(13) yes
C5 . C6 . H61 . 121.0(10) no
C7 . C6 . H61 . 118.4(10) no
C6 . C7 . C8 . 120.92(14) yes
C6 . C7 . H71 . 121.0(10) no
C8 . C7 . H71 . 118.1(10) no
C7 . C8 . O3 . 123.21(13) yes
C7 . C8 . C9 . 121.15(13) yes
O3 . C8 . C9 . 115.63(11) yes
C8 . C9 . C4 . 116.32(11) yes
C8 . C9 . C10 . 123.70(12) yes
C4 . C9 . C10 . 119.98(11) yes
C9 . C10 . C11 . 116.41(12) yes
C9 . C10 . C13 . 126.49(11) yes
C11 . C10 . C13 . 117.09(11) yes
C2 . C11 . C10 . 123.00(11) yes
C2 . C11 . C12 . 107.44(11) yes
C10 . C11 . C12 . 129.54(12) yes
C11 . C12 . O2 . 104.88(11) yes
C11 . C12 . H121 . 112.5(9) no
O2 . C12 . H121 . 107.6(9) no
C11 . C12 . H122 . 112.7(9) no
O2 . C12 . H122 . 108.7(9) no
H121 . C12 . H122 . 110.1(13) no
C10 . C13 . C14 . 122.57(11) yes
C10 . C13 . C18 . 119.20(11) yes
C14 . C13 . C18 . 118.15(12) yes
C13 . C14 . C15 . 120.75(13) yes
C13 . C14 . H141 . 118.7(9) no
C15 . C14 . H141 . 120.5(9) no
C14 . C15 . C16 . 120.41(14) yes
C14 . C15 . H151 . 118.0(10) no
C16 . C15 . H151 . 121.6(10) no
C15 . C16 . C17 . 119.51(14) yes
C15 . C16 . H161 . 121.2(10) no
C17 . C16 . H161 . 119.3(10) no
C16 . C17 . C18 . 120.08(13) yes
C16 . C17 . H171 . 119.4(10) no
C18 . C17 . H171 . 120.5(10) no
C13 . C18 . C17 . 121.08(13) yes
C13 . C18 . H181 . 119.8(9) no
C17 . C18 . H181 . 119.1(9) no
O3 . C19 . H191 . 103.7(14) no
O3 . C19 . H192 . 111.4(13) no
H191 . C19 . H192 . 108.8(19) no
O3 . C19 . H193 . 111.3(14) no
H191 . C19 . H193 . 113.4(20) no
H192 . C19 . H193 . 108.3(20) no
O5 . C101 . O4 . 121.52(14) yes
O5 . C101 . C102 . 107.90(12) yes
O4 . C101 . C102 . 130.57(14) yes
C101 . C102 . C103 . 129.76(13) yes
C101 . C102 . C111 . 108.74(12) yes
C103 . C102 . C111 . 121.46(13) yes
C102 . C103 . C104 . 118.49(13) yes
C102 . C103 . H1031 . 120.9(9) no
C104 . C103 . H1031 . 120.6(9) no
C103 . C104 . C105 . 119.46(13) yes
C103 . C104 . C109 . 120.48(12) yes
C105 . C104 . C109 . 120.05(13) yes
C104 . C105 . C106 . 120.49(15) yes
C104 . C105 . H1051 . 116.5(10) no
C106 . C105 . H1051 . 123.0(10) no
C105 . C106 . C107 . 120.99(14) yes
C105 . C106 . H1061 . 119.6(11) no
C107 . C106 . H1061 . 119.4(11) no
C106 . C107 . C108 . 120.40(15) yes
C106 . C107 . H1071 . 120.8(11) no
C108 . C107 . H1071 . 118.8(11) no
C107 . C108 . O6 . 123.12(13) yes
C107 . C108 . C109 . 121.36(14) yes
O6 . C108 . C109 . 115.52(11) yes
C104 . C109 . C108 . 116.71(11) yes
C104 . C109 . C110 . 119.39(12) yes
C108 . C109 . C110 . 123.88(12) yes
C109 . C110 . C111 . 116.92(12) yes
C109 . C110 . C113 . 125.95(12) yes
C111 . C110 . C113 . 117.13(11) yes
C102 . C111 . C110 . 123.26(12) yes
C102 . C111 . C112 . 107.56(12) yes
C110 . C111 . C112 . 129.18(12) yes
C111 . C112 . O5 . 104.71(11) yes
C111 . C112 . H1121 . 113.3(10) no
O5 . C112 . H1121 . 107.0(10) no
C111 . C112 . H1122 . 113.5(9) no
O5 . C112 . H1122 . 106.8(10) no
H1121 . C112 . H1122 . 110.9(14) no
C110 . C113 . C114 . 120.89(12) yes
C110 . C113 . C118 . 120.02(12) yes
C114 . C113 . C118 . 118.93(13) yes
C113 . C114 . C115 . 120.20(14) yes
C113 . C114 . H1141 . 119.7(10) no
C115 . C114 . H1141 . 120.1(10) no
C114 . C115 . C116 . 120.37(14) yes
C114 . C115 . H1151 . 117.7(11) no
C116 . C115 . H1151 . 121.9(11) no
C115 . C116 . C117 . 119.90(14) yes
C115 . C116 . H1161 . 118.3(10) no
C117 . C116 . H1161 . 121.8(10) no
C116 . C117 . C118 . 120.07(15) yes
C116 . C117 . H1171 . 121.3(10) no
C118 . C117 . H1171 . 118.6(10) no
C113 . C118 . C117 . 120.49(14) yes
C113 . C118 . H1181 . 119.3(9) no
C117 . C118 . H1181 . 120.2(10) no
O6 . C119 . H1191 . 106.7(10) no
O6 . C119 . H1192 . 110.1(10) no
H1191 . C119 . H1192 . 109.2(14) no
O6 . C119 . H1193 . 109.6(10) no
H1191 . C119 . H1193 . 109.9(14) no
H1192 . C119 . H1193 . 111.2(14) 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 . C1 . 1.1997(17) yes
O2 . C1 . 1.3626(17) yes
O2 . C12 . 1.4544(17) yes
O3 . C8 . 1.3542(17) yes
O3 . C19 . 1.4234(19) yes
O4 . C101 . 1.2012(18) yes
O5 . C101 . 1.3655(17) yes
O5 . C112 . 1.4512(18) yes
O6 . C108 . 1.3601(17) yes
O6 . C119 . 1.4304(18) yes
C1 . C2 . 1.4695(18) yes
C2 . C3 . 1.3623(18) yes
C2 . C11 . 1.3930(19) yes
C3 . C4 . 1.4105(19) yes
C3 . H31 . 0.991(16) no
C4 . C5 . 1.4201(18) yes
C4 . C9 . 1.4365(19) yes
C5 . C6 . 1.357(2) yes
C5 . H51 . 0.982(17) no
C6 . C7 . 1.402(2) yes
C6 . H61 . 0.970(17) no
C7 . C8 . 1.3744(19) yes
C7 . H71 . 0.980(17) no
C8 . C9 . 1.4368(18) yes
C9 . C10 . 1.4430(17) yes
C10 . C11 . 1.3787(17) yes
C10 . C13 . 1.4943(18) yes
C11 . C12 . 1.5003(17) yes
C12 . H121 . 1.004(16) no
C12 . H122 . 0.986(16) no
C13 . C14 . 1.3928(18) yes
C13 . C18 . 1.3934(18) yes
C14 . C15 . 1.383(2) yes
C14 . H141 . 0.971(16) no
C15 . C16 . 1.384(2) yes
C15 . H151 . 0.976(17) no
C16 . C17 . 1.383(2) yes
C16 . H161 . 0.986(18) no
C17 . C18 . 1.384(2) yes
C17 . H171 . 0.956(16) no
C18 . H181 . 0.962(15) no
C19 . H191 . 0.97(2) no
C19 . H192 . 1.00(2) no
C19 . H193 . 0.96(2) no
C101 . C102 . 1.470(2) yes
C102 . C103 . 1.3655(19) yes
C102 . C111 . 1.3962(19) yes
C103 . C104 . 1.409(2) yes
C103 . H1031 . 0.968(16) no
C104 . C105 . 1.4222(19) yes
C104 . C109 . 1.4384(19) yes
C105 . C106 . 1.353(2) yes
C105 . H1051 . 0.983(18) no
C106 . C107 . 1.402(2) yes
C106 . H1061 . 0.965(18) no
C107 . C108 . 1.3751(19) yes
C107 . H1071 . 0.939(18) no
C108 . C109 . 1.4325(19) yes
C109 . C110 . 1.4400(17) yes
C110 . C111 . 1.3707(19) yes
C110 . C113 . 1.4973(18) yes
C111 . C112 . 1.5014(19) yes
C112 . H1121 . 0.985(17) no
C112 . H1122 . 1.002(17) no
C113 . C114 . 1.3909(19) yes
C113 . C118 . 1.3895(19) yes
C114 . C115 . 1.388(2) yes
C114 . H1141 . 0.943(16) no
C115 . C116 . 1.378(2) yes
C115 . H1151 . 0.958(18) no
C116 . C117 . 1.379(2) yes
C116 . H1161 . 0.963(18) no
C117 . C118 . 1.389(2) yes
C117 . H1171 . 0.973(18) no
C118 . H1181 . 0.971(16) no
C119 . H1191 . 0.990(19) no
C119 . H1192 . 1.016(18) no
C119 . H1193 . 0.988(18) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 O2 C1 O1 178.42(14) . . . . no
C12 O2 C1 C2 -1.62(15) . . . . no
C1 O2 C12 C11 1.78(15) . . . . no
C19 O3 C8 C7 5.6(2) . . . . no
C19 O3 C8 C9 -175.28(16) . . . . no
C112 O5 C101 C102 -2.21(16) . . . . no
C101 O5 C112 C111 2.97(16) . . . . no
C112 O5 C101 O4 178.80(14) . . . . no
C119 O6 C108 C109 174.58(12) . . . . no
C119 O6 C108 C107 -5.9(2) . . . . no
O1 C1 C2 C11 -179.26(15) . . . . no
O1 C1 C2 C3 1.0(3) . . . . no
O2 C1 C2 C3 -178.98(13) . . . . no
O2 C1 C2 C11 0.78(15) . . . . no
C3 C2 C11 C12 -179.89(12) . . . . no
C1 C2 C11 C12 0.33(15) . . . . no
C3 C2 C11 C10 1.5(2) . . . . no
C1 C2 C3 C4 179.59(13) . . . . no
C11 C2 C3 C4 -0.14(19) . . . . no
C1 C2 C11 C10 -178.30(12) . . . . no
C2 C3 C4 C9 -0.71(19) . . . . no
C2 C3 C4 C5 178.72(12) . . . . no
C5 C4 C9 C8 0.23(18) . . . . no
C3 C4 C9 C10 0.31(19) . . . . no
C3 C4 C5 C6 179.59(13) . . . . no
C9 C4 C5 C6 -1.0(2) . . . . no
C3 C4 C9 C8 179.64(12) . . . . no
C5 C4 C9 C10 -179.10(12) . . . . no
C4 C5 C6 C7 0.4(2) . . . . no
C5 C6 C7 C8 0.9(2) . . . . no
C6 C7 C8 C9 -1.7(2) . . . . no
C6 C7 C8 O3 177.40(14) . . . . no
C7 C8 C9 C4 1.10(19) . . . . no
C7 C8 C9 C10 -179.59(13) . . . . no
O3 C8 C9 C10 1.24(19) . . . . no
O3 C8 C9 C4 -178.06(11) . . . . no
C4 C9 C10 C13 -179.24(12) . . . . no
C8 C9 C10 C11 -178.37(12) . . . . no
C4 C9 C10 C11 0.91(18) . . . . no
C8 C9 C10 C13 1.5(2) . . . . no
C9 C10 C11 C12 179.90(13) . . . . no
C13 C10 C11 C2 178.33(12) . . . . no
C9 C10 C11 C2 -1.80(19) . . . . no
C11 C10 C13 C18 63.35(17) . . . . no
C9 C10 C13 C14 66.93(18) . . . . no
C9 C10 C13 C18 -116.50(15) . . . . no
C13 C10 C11 C12 0.0(2) . . . . no
C11 C10 C13 C14 -113.21(15) . . . . no
C10 C11 C12 O2 177.27(13) . . . . no
C2 C11 C12 O2 -1.24(14) . . . . no
C10 C13 C14 C15 178.40(13) . . . . no
C10 C13 C18 C17 -178.33(13) . . . . no
C14 C13 C18 C17 -1.6(2) . . . . no
C18 C13 C14 C15 1.8(2) . . . . no
C13 C14 C15 C16 -0.6(2) . . . . no
C14 C15 C16 C17 -0.9(2) . . . . no
C15 C16 C17 C18 1.1(2) . . . . no
C16 C17 C18 C13 0.2(2) . . . . no
O4 C101 C102 C103 1.8(3) . . . . no
O4 C101 C102 C111 179.34(15) . . . . no
O5 C101 C102 C103 -177.09(14) . . . . no
O5 C101 C102 C111 0.48(16) . . . . no
C101 C102 C103 C104 177.02(14) . . . . no
C111 C102 C103 C104 -0.3(2) . . . . no
C101 C102 C111 C110 -177.95(12) . . . . no
C101 C102 C111 C112 1.36(15) . . . . no
C103 C102 C111 C110 -0.1(2) . . . . no
C103 C102 C111 C112 179.17(13) . . . . no
C102 C103 C104 C105 -179.01(14) . . . . no
C102 C103 C104 C109 0.3(2) . . . . no
C103 C104 C105 C106 178.43(15) . . . . no
C109 C104 C105 C106 -0.9(2) . . . . no
C103 C104 C109 C108 -178.78(13) . . . . no
C103 C104 C109 C110 0.1(2) . . . . no
C105 C104 C109 C108 0.49(19) . . . . no
C105 C104 C109 C110 179.42(13) . . . . no
C104 C105 C106 C107 0.5(3) . . . . no
C105 C106 C107 C108 0.1(3) . . . . no
C106 C107 C108 O6 179.95(15) . . . . no
C106 C107 C108 C109 -0.5(2) . . . . no
O6 C108 C109 C104 179.75(12) . . . . no
O6 C108 C109 C110 0.88(19) . . . . no
C107 C108 C109 C104 0.2(2) . . . . no
C107 C108 C109 C110 -178.70(13) . . . . no
C104 C109 C110 C111 -0.53(18) . . . . no
C104 C109 C110 C113 -179.83(12) . . . . no
C108 C109 C110 C111 178.31(12) . . . . no
C108 C109 C110 C113 -1.0(2) . . . . no
C109 C110 C111 C102 0.54(19) . . . . no
C109 C110 C111 C112 -178.61(13) . . . . no
C113 C110 C111 C102 179.90(12) . . . . no
C113 C110 C111 C112 0.8(2) . . . . no
C109 C110 C113 C114 -81.41(17) . . . . no
C109 C110 C113 C118 103.22(16) . . . . no
C111 C110 C113 C114 99.30(15) . . . . no
C111 C110 C113 C118 -76.07(16) . . . . no
C102 C111 C112 O5 -2.58(15) . . . . no
C110 C111 C112 O5 176.68(13) . . . . no
C110 C113 C114 C115 -177.24(13) . . . . no
C118 C113 C114 C115 -1.8(2) . . . . no
C110 C113 C118 C117 177.54(13) . . . . no
C114 C113 C118 C117 2.1(2) . . . . no
C113 C114 C115 C116 0.5(2) . . . . no
C114 C115 C116 C117 0.6(2) . . . . no
C115 C116 C117 C118 -0.4(2) . . . . no
C116 C117 C118 C113 -1.0(2) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346559
