#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242345.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_7242345
loop_
_publ_author_name
'Rao, H. Surya Prakash'
'Saha, Ahana'
'Vijjapu, Satish'
_publ_section_title
;
 Studies in the rearrangement reactions involving camphorquinone
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7180
_journal_page_last               7186
_journal_paper_doi               10.1039/D0RA09839F
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C13 H21 I O2'
_chemical_formula_sum            'C13 H21 I O2'
_chemical_formula_weight         336.20
_chemical_melting_point          'Not available as it was semi solid'
_chemical_name_common            Nil
_chemical_name_systematic
(2S,3aR,6S,7aR,8S)-2-(iodomethyl)-6,7,7-trimethylhexahydro-2H-3a,6-methanobenzofuran-8-ol
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.910(2)
_cell_angle_beta                 106.378(2)
_cell_angle_gamma                95.260(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3843(5)
_cell_length_b                   11.4267(5)
_cell_length_c                   11.6597(5)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.80
_cell_volume                     1417.63(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and
Mercury
(Macrae et al.,  2020)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and
Mercury
(Macrae et al.,  2020)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19906
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_min         1.829
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.7129.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.724
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 3091 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0576
_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)+(0.1086P)²+1.6149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.713
_reflns_Friedel_fraction_max     0.649
_reflns_number_gt                8412
_reflns_number_total             9782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09839f2.cif
_cod_data_source_block           shelx
_cod_database_code               7242345
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, 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
I001 I 0.71021(8) 0.67187(9) 0.19590(8) 0.0703(3) Uani 1 1 d . . . . .
I002 I 0.91068(8) 0.35822(9) 0.83934(10) 0.0745(3) Uani 1 1 d . . . . .
I003 I 0.31238(9) 0.83776(9) 0.86359(12) 0.0894(4) Uani 1 1 d . . . . .
I004 I 0.12553(9) 0.15874(11) 0.12759(12) 0.0861(4) Uani 1 1 d . . . . .
O005 O 0.6041(12) 0.0557(8) 0.3375(10) 0.067(3) Uani 1 1 d . . . . .
H005 H 0.567593 0.032354 0.382687 0.101 Uiso 1 1 calc R U . . .
O006 O 0.6436(9) 0.6606(8) 0.6337(8) 0.056(2) Uani 1 1 d . . . . .
H006 H 0.599663 0.599641 0.633830 0.083 Uiso 1 1 calc R U . . .
O007 O 0.6233(8) 0.9159(9) 0.7326(9) 0.059(2) Uani 1 1 d . . . . .
O008 O 0.4257(8) 0.7730(7) 0.3581(8) 0.055(2) Uani 1 1 d . . . . .
O009 O 0.5173(8) 0.2408(8) 0.6877(10) 0.069(3) Uani 1 1 d . . . . .
O00A O 0.3345(9) 0.5884(10) 0.4458(9) 0.064(2) Uani 1 1 d . . . . .
H00A H 0.373078 0.656242 0.460635 0.096 Uiso 1 1 calc R U . . .
O00B O 0.4472(8) 0.4711(9) 0.6257(8) 0.058(2) Uani 1 1 d . . . . .
H00D H 0.523053 0.485266 0.649480 0.087 Uiso 1 1 calc R U . . .
C00C C 0.7366(10) 0.7887(9) 0.8468(9) 0.037(2) Uani 1 1 d . . . . .
C00D C 0.7469(11) 0.6887(9) 0.7423(11) 0.044(2) Uani 1 1 d . . . . .
H00G H 0.763309 0.615514 0.773405 0.053 Uiso 1 1 calc R U . . .
C00E C 0.9458(12) 0.7619(14) 0.8636(15) 0.061(3) Uani 1 1 d . . . . .
H00H H 1.014639 0.826531 0.885328 0.074 Uiso 1 1 calc R U . . .
H00I H 0.977843 0.687709 0.875625 0.074 Uiso 1 1 calc R U . . .
C00F C 0.7484(10) 0.9016(8) 0.7920(10) 0.038(2) Uani 1 1 d . . . . .
H00J H 0.787981 0.971655 0.857832 0.046 Uiso 1 1 calc R U . . .
O00G O 0.5015(9) 0.1600(10) 0.1139(8) 0.067(3) Uani 1 1 d . . . . .
C00H C 0.6145(11) 0.4102(10) 0.8497(10) 0.043(2) Uani 1 1 d . . . . .
H00E H 0.650025 0.386231 0.926526 0.052 Uiso 1 1 calc R U . . .
H00F H 0.651209 0.491653 0.854841 0.052 Uiso 1 1 calc R U . . .
C00I C 0.8638(12) 0.7500(11) 0.7297(12) 0.049(3) Uani 1 1 d . . . . .
C00J C 0.2756(9) 0.3990(9) 0.7084(10) 0.040(2) Uani 1 1 d . . . . .
C00K C 0.2438(12) 0.5664(11) 0.3283(12) 0.049(3) Uani 1 1 d . . . . .
H00K H 0.212275 0.480293 0.302333 0.059 Uiso 1 1 calc R U . . .
C00L C 0.4309(11) 0.2712(9) 0.7511(11) 0.042(2) Uani 1 1 d . . . . .
H00L H 0.432095 0.219744 0.810350 0.050 Uiso 1 1 calc R U . . .
C00M C 0.6325(10) 0.3226(10) 0.7416(10) 0.042(2) Uani 1 1 d . . . . .
H00M H 0.646089 0.368042 0.681309 0.051 Uiso 1 1 calc R U . . .
C00N C 0.4755(10) 0.3990(9) 0.8177(9) 0.038(2) Uani 1 1 d . . . . .
C00O C 0.5011(11) 0.6959(10) 0.3050(11) 0.044(2) Uani 1 1 d . . . . .
H00O H 0.557954 0.666715 0.370458 0.053 Uiso 1 1 calc R U . . .
C00P C 0.7302(12) 0.2027(13) 0.2148(12) 0.057(3) Uani 1 1 d . . . . .
C00Q C 0.5380(10) 0.8476(10) 0.7752(11) 0.043(2) Uani 1 1 d . . . . .
H00Q H 0.486014 0.783854 0.707832 0.052 Uiso 1 1 calc R U . . .
C00R C 0.6521(14) 0.1779(11) 0.3819(11) 0.055(3) Uani 1 1 d . . . . .
H00R H 0.662255 0.198550 0.469596 0.066 Uiso 1 1 calc R U . . .
C00S C 0.2949(9) 0.2657(9) 0.6697(10) 0.038(2) Uani 1 1 d . . . . .
C00U C 0.4030(10) 0.4696(9) 0.7259(11) 0.041(2) Uani 1 1 d . . . . .
H00U H 0.407015 0.552373 0.768340 0.049 Uiso 1 1 calc R U . . .
C00V C 0.6180(9) 0.7912(9) 0.8758(10) 0.039(2) Uani 1 1 d . . . . .
H00N H 0.630576 0.839889 0.956282 0.047 Uiso 1 1 calc R U . . .
H00P H 0.579820 0.710753 0.872491 0.047 Uiso 1 1 calc R U . . .
C00W C 0.1337(11) 0.6377(12) 0.3146(11) 0.049(3) Uani 1 1 d . . . . .
C00X C 0.8317(10) 0.8776(9) 0.7072(10) 0.041(2) Uani 1 1 d . . . . .
C00Y C 0.0657(14) 0.5828(17) 0.1782(14) 0.073(4) Uani 1 1 d . . . . .
H00B H 0.019136 0.504536 0.169027 0.087 Uiso 1 1 calc R U . . .
H00C H 0.009257 0.634674 0.142577 0.087 Uiso 1 1 calc R U . . .
C00Z C 0.7711(13) 0.2205(11) 0.3595(11) 0.057(3) Uani 1 1 d . . . . .
C010 C 0.7912(15) 0.3520(14) 0.4260(15) 0.070(4) Uani 1 1 d . . . . .
H5AA H 0.843478 0.402211 0.395194 0.084 Uiso 1 1 calc R U . . .
H H 0.828565 0.360422 0.513297 0.084 Uiso 1 1 calc R U . . .
C011 C 0.3020(10) 0.7451(9) 0.2699(12) 0.044(2) Uani 1 1 d . . . . .
H011 H 0.296133 0.785371 0.201225 0.052 Uiso 1 1 calc R U . . .
C012 C 0.7674(15) 0.8794(14) 0.5751(12) 0.064(3) Uani 1 1 d . . . . .
H0AA H 0.691155 0.824529 0.546598 0.097 Uiso 1 1 calc R U . . .
HA H 0.819907 0.855644 0.526437 0.097 Uiso 1 1 calc R U . . .
HB H 0.750172 0.959024 0.568439 0.097 Uiso 1 1 calc R U . . .
C013 C 0.1984(13) 0.7712(13) 0.3303(14) 0.060(3) Uani 1 1 d . . . . .
C014 C 0.9467(13) 0.9748(13) 0.7462(16) 0.067(4) Uani 1 1 d . . . . .
H1AA H 0.921303 1.050326 0.732461 0.101 Uiso 1 1 calc R U . . .
HC H 1.000953 0.952563 0.698999 0.101 Uiso 1 1 calc R U . . .
HD H 0.989296 0.981930 0.831366 0.101 Uiso 1 1 calc R U . . .
C015 C 0.9140(16) 0.6796(13) 0.6355(19) 0.077(5) Uani 1 1 d . . . . .
H2AA H 0.958291 0.619989 0.669871 0.116 Uiso 1 1 calc R U . . .
HE H 0.968834 0.733373 0.612405 0.116 Uiso 1 1 calc R U . . .
HF H 0.846480 0.640870 0.564673 0.116 Uiso 1 1 calc R U . . .
C016 C 0.2879(12) 0.6084(9) 0.2292(11) 0.049(3) Uani 1 1 d . . . . .
C017 C 0.2735(13) 0.4251(14) 0.8404(14) 0.064(4) Uani 1 1 d . . . . .
H01P H 0.217925 0.363466 0.854557 0.076 Uiso 1 1 calc R U . . .
H01Q H 0.247776 0.502562 0.860830 0.076 Uiso 1 1 calc R U . . .
C018 C 0.5770(11) 0.2656(10) 0.3174(10) 0.046(2) Uani 1 1 d . . . . .
C019 C 0.4147(12) 0.5900(12) 0.2168(14) 0.061(3) Uani 1 1 d . . . . .
H01A H 0.437073 0.515060 0.238485 0.073 Uiso 1 1 calc R U . . .
H01B H 0.416142 0.589363 0.133968 0.073 Uiso 1 1 calc R U . . .
C01A C 0.6577(16) 0.3851(12) 0.3965(14) 0.069(4) Uani 1 1 d . . . . .
H6AA H 0.635368 0.409359 0.470604 0.083 Uiso 1 1 calc R U . . .
HG H 0.649489 0.449196 0.351297 0.083 Uiso 1 1 calc R U . . .
C01B C 0.2810(13) 0.2292(14) 0.5361(12) 0.064(3) Uani 1 1 d . . . . .
H01R H 0.200318 0.240395 0.489081 0.096 Uiso 1 1 calc R U . . .
H01S H 0.290681 0.146230 0.517183 0.096 Uiso 1 1 calc R U . . .
H01T H 0.343047 0.277792 0.516530 0.096 Uiso 1 1 calc R U . . .
C01C C 0.5745(13) 0.7693(11) 0.2491(14) 0.059(3) Uani 1 1 d . . . . .
H01C H 0.615785 0.843028 0.307254 0.071 Uiso 1 1 calc R U . . .
H01D H 0.519745 0.790531 0.177996 0.071 Uiso 1 1 calc R U . . .
C01D C 0.7330(12) 0.2485(11) 0.7715(14) 0.058(3) Uani 1 1 d . . . . .
H01U H 0.729458 0.190528 0.698760 0.070 Uiso 1 1 calc R U . . .
H01V H 0.721252 0.204504 0.832481 0.070 Uiso 1 1 calc R U . . .
C01E C 0.4399(13) 0.2422(13) 0.2867(12) 0.059(3) Uani 1 1 d . . . . .
H7AA H 0.404456 0.315628 0.279988 0.071 Uiso 1 1 calc R U . . .
HH H 0.415476 0.207121 0.348056 0.071 Uiso 1 1 calc R U . . .
C01F C 0.3993(12) 0.1538(12) 0.1636(12) 0.055(3) Uani 1 1 d . . . . .
H8AA H 0.383969 0.072621 0.178057 0.066 Uiso 1 1 calc R U . . .
C01G C 0.6013(12) 0.2470(11) 0.1930(10) 0.048(3) Uani 1 1 d . . . . .
H9AA H 0.602569 0.322273 0.163554 0.058 Uiso 1 1 calc R U . . .
C01H C 0.1660(12) 0.4371(13) 0.6253(15) 0.063(3) Uani 1 1 d . . . . .
H01W H 0.184596 0.450503 0.552870 0.095 Uiso 1 1 calc R U . . .
H01X H 0.147350 0.510016 0.666515 0.095 Uiso 1 1 calc R U . . .
H01Y H 0.095904 0.375239 0.603428 0.095 Uiso 1 1 calc R U . . .
C01I C 0.2026(14) 0.1755(12) 0.7003(18) 0.068(4) Uani 1 1 d . . . . .
H01Z H 0.199152 0.204449 0.781481 0.102 Uiso 1 1 calc R U . . .
HI H 0.230180 0.098411 0.695520 0.102 Uiso 1 1 calc R U . . .
HJ H 0.121784 0.168233 0.642923 0.102 Uiso 1 1 calc R U . . .
C01J C 0.7321(17) 0.0779(14) 0.1492(15) 0.075(4) Uani 1 1 d . . . . .
H0BA H 0.816091 0.062516 0.165427 0.113 Uiso 1 1 calc R U . . .
HK H 0.695550 0.070770 0.062946 0.113 Uiso 1 1 calc R U . . .
HL H 0.685838 0.020734 0.177498 0.113 Uiso 1 1 calc R U . . .
C01K C 0.4583(12) 0.9328(12) 0.8178(14) 0.057(3) Uani 1 1 d . . . . .
H3AA H 0.423035 0.974947 0.753788 0.068 Uiso 1 1 calc R U . . .
HM H 0.508872 0.991944 0.888867 0.068 Uiso 1 1 calc R U . . .
C01L C 0.8558(12) 0.7904(14) 0.9404(12) 0.059(3) Uani 1 1 d . . . . .
H4AA H 0.849101 0.729794 0.988121 0.071 Uiso 1 1 calc R U . . .
HN H 0.883358 0.868495 0.994981 0.071 Uiso 1 1 calc R U . . .
C01M C 0.4151(14) 0.4246(18) 0.9191(12) 0.077(5) Uani 1 1 d . . . . .
H01 H 0.451141 0.501722 0.973447 0.092 Uiso 1 1 calc R U . . .
HO H 0.421489 0.362093 0.966257 0.092 Uiso 1 1 calc R U . . .
C01N C 0.8791(18) 0.1529(17) 0.411(2) 0.092(6) Uani 1 1 d . . . . .
H1BA H 0.848020 0.069458 0.400378 0.137 Uiso 1 1 calc R U . . .
HP H 0.916892 0.186479 0.496653 0.137 Uiso 1 1 calc R U . . .
HQ H 0.939390 0.160743 0.368658 0.137 Uiso 1 1 calc R U . . .
C01O C 0.8157(15) 0.3009(17) 0.1795(15) 0.077(4) Uani 1 1 d . . . . .
H2BA H 0.812928 0.379442 0.223025 0.115 Uiso 1 1 calc R U . . .
HR H 0.786096 0.297756 0.093164 0.115 Uiso 1 1 calc R U . . .
HS H 0.899474 0.284441 0.201043 0.115 Uiso 1 1 calc R U . . .
C01P C 0.1651(16) 0.5723(17) 0.1188(13) 0.073(4) Uani 1 1 d . . . . .
H01E H 0.160832 0.626517 0.062651 0.088 Uiso 1 1 calc R U . . .
H01F H 0.159294 0.490814 0.074633 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.0547(14) 0.6223(17) 0.3964(16) 0.073(4) Uani 1 1 d . . . . .
H01G H 0.021192 0.539095 0.382361 0.110 Uiso 1 1 calc R U . . .
H01H H -0.011755 0.668929 0.378855 0.110 Uiso 1 1 calc R U . . .
H01I H 0.104230 0.649183 0.480222 0.110 Uiso 1 1 calc R U . . .
C01R C 0.2880(14) 0.1750(15) 0.0720(14) 0.069(4) Uani 1 1 d . . . . .
H3BA H 0.274413 0.117861 -0.004035 0.083 Uiso 1 1 calc R U . . .
HT H 0.302668 0.254977 0.056531 0.083 Uiso 1 1 calc R U . . .
C01S C 0.2420(17) 0.8387(15) 0.4645(17) 0.083(5) Uani 1 1 d . . . . .
H01J H 0.171220 0.853346 0.491161 0.125 Uiso 1 1 calc R U . . .
H01K H 0.291392 0.913875 0.471668 0.125 Uiso 1 1 calc R U . . .
H01L H 0.290401 0.791026 0.514267 0.125 Uiso 1 1 calc R U . . .
C01T C 0.108(2) 0.843(2) 0.259(3) 0.119(9) Uani 1 1 d . . . . .
H01M H 0.083457 0.806318 0.173868 0.179 Uiso 1 1 calc R U . . .
H01N H 0.148097 0.923622 0.271626 0.179 Uiso 1 1 calc R U . . .
H01O H 0.037014 0.843131 0.287552 0.179 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 '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
C00R O005 H005 109.5 . . ?
C00D O006 H006 109.5 . . ?
C00F O007 C00Q 110.6(8) . . ?
C011 O008 C00O 105.4(8) . . ?
C00L O009 C00M 110.3(8) . . ?
C00K O00A H00A 109.5 . . ?
C00U O00B H00D 109.5 . . ?
C01L C00C C00V 122.7(9) . . ?
C01L C00C C00F 107.5(9) . . ?
C00V C00C C00F 103.4(8) . . ?
C01L C00C C00D 100.0(10) . . ?
C00V C00C C00D 119.8(9) . . ?
C00F C00C C00D 101.2(8) . . ?
O006 C00D C00I 115.3(9) . . ?
O006 C00D C00C 115.9(9) . . ?
C00I C00D C00C 96.1(8) . . ?
O006 C00D H00G 109.6 . . ?
C00I C00D H00G 109.6 . . ?
C00C C00D H00G 109.6 . . ?
C00I C00E C01L 103.8(9) . . ?
C00I C00E H00H 111.0 . . ?
C01L C00E H00H 111.0 . . ?
C00I C00E H00I 111.0 . . ?
C01L C00E H00I 111.0 . . ?
H00H C00E H00I 109.0 . . ?
O007 C00F C00C 104.9(8) . . ?
O007 C00F C00X 115.8(9) . . ?
C00C C00F C00X 106.7(8) . . ?
O007 C00F H00J 109.7 . . ?
C00C C00F H00J 109.7 . . ?
C00X C00F H00J 109.7 . . ?
C01G O00G C01F 110.5(9) . . ?
C00N C00H C00M 102.5(9) . . ?
C00N C00H H00E 111.3 . . ?
C00M C00H H00E 111.3 . . ?
C00N C00H H00F 111.3 . . ?
C00M C00H H00F 111.3 . . ?
H00E C00H H00F 109.2 . . ?
C00D C00I C015 115.0(11) . . ?
C00D C00I C00E 97.4(9) . . ?
C015 C00I C00E 113.7(12) . . ?
C00D C00I C00X 103.9(9) . . ?
C015 C00I C00X 115.3(11) . . ?
C00E C00I C00X 109.7(10) . . ?
C01H C00J C017 111.3(11) . . ?
C01H C00J C00U 116.7(9) . . ?
C017 C00J C00U 99.1(9) . . ?
C01H C00J C00S 115.2(10) . . ?
C017 C00J C00S 110.5(10) . . ?
C00U C00J C00S 102.6(8) . . ?
O00A C00K C016 115.2(10) . . ?
O00A C00K C00W 117.3(10) . . ?
C016 C00K C00W 96.0(10) . . ?
O00A C00K H00K 109.2 . . ?
C016 C00K H00K 109.2 . . ?
C00W C00K H00K 109.2 . . ?
O009 C00L C00N 105.7(9) . . ?
O009 C00L C00S 115.9(9) . . ?
C00N C00L C00S 107.0(9) . . ?
O009 C00L H00L 109.4 . . ?
C00N C00L H00L 109.4 . . ?
C00S C00L H00L 109.4 . . ?
O009 C00M C01D 107.2(9) . . ?
O009 C00M C00H 106.0(9) . . ?
C01D C00M C00H 116.7(10) . . ?
O009 C00M H00M 108.9 . . ?
C01D C00M H00M 108.9 . . ?
C00H C00M H00M 108.9 . . ?
C00L C00N C00H 104.1(9) . . ?
C00L C00N C01M 108.3(10) . . ?
C00H C00N C01M 119.8(10) . . ?
C00L C00N C00U 102.3(8) . . ?
C00H C00N C00U 120.2(8) . . ?
C01M C00N C00U 100.5(11) . . ?
O008 C00O C01C 108.2(9) . . ?
O008 C00O C019 107.5(9) . . ?
C01C C00O C019 114.5(11) . . ?
O008 C00O H00O 108.8 . . ?
C01C C00O H00O 108.8 . . ?
C019 C00O H00O 108.8 . . ?
C01J C00P C01G 116.9(12) . . ?
C01J C00P C00Z 114.1(12) . . ?
C01G C00P C00Z 99.5(10) . . ?
C01J C00P C01O 111.5(13) . . ?
C01G C00P C01O 105.5(12) . . ?
C00Z C00P C01O 108.3(11) . . ?
O007 C00Q C01K 107.1(9) . . ?
O007 C00Q C00V 106.1(8) . . ?
C01K C00Q C00V 114.8(10) . . ?
O007 C00Q H00Q 109.6 . . ?
C01K C00Q H00Q 109.6 . . ?
C00V C00Q H00Q 109.6 . . ?
O005 C00R C00Z 116.8(11) . . ?
O005 C00R C018 115.7(11) . . ?
C00Z C00R C018 95.7(9) . . ?
O005 C00R H00R 109.3 . . ?
C00Z C00R H00R 109.3 . . ?
C018 C00R H00R 109.3 . . ?
C01B C00S C01I 107.7(11) . . ?
C01B C00S C00L 112.1(10) . . ?
C01I C00S C00L 112.0(10) . . ?
C01B C00S C00J 113.2(10) . . ?
C01I C00S C00J 111.8(10) . . ?
C00L C00S C00J 99.9(8) . . ?
O00B C00U C00J 120.1(10) . . ?
O00B C00U C00N 113.4(9) . . ?
C00J C00U C00N 95.0(8) . . ?
O00B C00U H00U 109.1 . . ?
C00J C00U H00U 109.1 . . ?
C00N C00U H00U 109.1 . . ?
C00C C00V C00Q 103.7(8) . . ?
C00C C00V H00N 111.0 . . ?
C00Q C00V H00N 111.0 . . ?
C00C C00V H00P 111.0 . . ?
C00Q C00V H00P 111.0 . . ?
H00N C00V H00P 109.0 . . ?
C01Q C00W C00K 116.5(11) . . ?
C01Q C00W C00Y 113.2(12) . . ?
C00K C00W C00Y 97.4(11) . . ?
C01Q C00W C013 115.1(12) . . ?
C00K C00W C013 102.3(9) . . ?
C00Y C00W C013 110.5(11) . . ?
C012 C00X C014 105.1(10) . . ?
C012 C00X C00F 113.5(10) . . ?
C014 C00X C00F 111.4(9) . . ?
C012 C00X C00I 114.0(10) . . ?
C014 C00X C00I 113.3(10) . . ?
C00F C00X C00I 99.8(8) . . ?
C01P C00Y C00W 105.3(11) . . ?
C01P C00Y H00B 110.7 . . ?
C00W C00Y H00B 110.7 . . ?
C01P C00Y H00C 110.7 . . ?
C00W C00Y H00C 110.7 . . ?
H00B C00Y H00C 108.8 . . ?
C00R C00Z C010 99.2(12) . . ?
C00R C00Z C01N 114.1(13) . . ?
C010 C00Z C01N 113.0(12) . . ?
C00R C00Z C00P 102.0(10) . . ?
C010 C00Z C00P 113.6(11) . . ?
C01N C00Z C00P 113.6(14) . . ?
C00Z C010 C01A 103.3(11) . . ?
C00Z C010 H5AA 111.1 . . ?
C01A C010 H5AA 111.1 . . ?
C00Z C010 H 111.1 . . ?
C01A C010 H 111.1 . . ?
H5AA C010 H 109.1 . . ?
O008 C011 C016 102.1(9) . . ?
O008 C011 C013 112.6(10) . . ?
C016 C011 C013 106.7(9) . . ?
O008 C011 H011 111.7 . . ?
C016 C011 H011 111.7 . . ?
C013 C011 H011 111.7 . . ?
C00X C012 H0AA 109.5 . . ?
C00X C012 HA 109.5 . . ?
H0AA C012 HA 109.5 . . ?
C00X C012 HB 109.5 . . ?
H0AA C012 HB 109.5 . . ?
HA C012 HB 109.5 . . ?
C01T C013 C01S 106.9(17) . . ?
C01T C013 C011 111.2(14) . . ?
C01S C013 C011 116.4(12) . . ?
C01T C013 C00W 110.4(14) . . ?
C01S C013 C00W 112.2(13) . . ?
C011 C013 C00W 99.8(10) . . ?
C00X C014 H1AA 109.5 . . ?
C00X C014 HC 109.5 . . ?
H1AA C014 HC 109.5 . . ?
C00X C014 HD 109.5 . . ?
H1AA C014 HD 109.5 . . ?
HC C014 HD 109.5 . . ?
C00I C015 H2AA 109.5 . . ?
C00I C015 HE 109.5 . . ?
H2AA C015 HE 109.5 . . ?
C00I C015 HF 109.5 . . ?
H2AA C015 HF 109.5 . . ?
HE C015 HF 109.5 . . ?
C00K C016 C019 121.3(13) . . ?
C00K C016 C011 101.5(9) . . ?
C019 C016 C011 102.4(9) . . ?
C00K C016 C01P 100.2(10) . . ?
C019 C016 C01P 123.1(11) . . ?
C011 C016 C01P 105.6(12) . . ?
C00J C017 C01M 103.9(10) . . ?
C00J C017 H01P 111.0 . . ?
C01M C017 H01P 111.0 . . ?
C00J C017 H01Q 111.0 . . ?
C01M C017 H01Q 111.0 . . ?
H01P C017 H01Q 109.0 . . ?
C01E C018 C01G 104.4(10) . . ?
C01E C018 C00R 117.9(11) . . ?
C01G C018 C00R 103.0(10) . . ?
C01E C018 C01A 123.8(11) . . ?
C01G C018 C01A 107.4(10) . . ?
C00R C018 C01A 98.4(11) . . ?
C00O C019 C016 104.3(9) . . ?
C00O C019 H01A 110.9 . . ?
C016 C019 H01A 110.9 . . ?
C00O C019 H01B 110.9 . . ?
C016 C019 H01B 110.9 . . ?
H01A C019 H01B 108.9 . . ?
C018 C01A C010 102.7(11) . . ?
C018 C01A H6AA 111.2 . . ?
C010 C01A H6AA 111.2 . . ?
C018 C01A HG 111.2 . . ?
C010 C01A HG 111.2 . . ?
H6AA C01A HG 109.1 . . ?
C00S C01B H01R 109.5 . . ?
C00S C01B H01S 109.5 . . ?
H01R C01B H01S 109.5 . . ?
C00S C01B H01T 109.5 . . ?
H01R C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C00O C01C I001 110.6(8) . . ?
C00O C01C H01C 109.5 . . ?
I001 C01C H01C 109.5 . . ?
C00O C01C H01D 109.5 . . ?
I001 C01C H01D 109.5 . . ?
H01C C01C H01D 108.1 . . ?
C00M C01D I002 111.0(8) . . ?
C00M C01D H01U 109.4 . . ?
I002 C01D H01U 109.4 . . ?
C00M C01D H01V 109.4 . . ?
I002 C01D H01V 109.4 . . ?
H01U C01D H01V 108.0 . . ?
C018 C01E C01F 103.9(10) . . ?
C018 C01E H7AA 111.0 . . ?
C01F C01E H7AA 111.0 . . ?
C018 C01E HH 111.0 . . ?
C01F C01E HH 111.0 . . ?
H7AA C01E HH 109.0 . . ?
O00G C01F C01R 108.5(11) . . ?
O00G C01F C01E 107.1(10) . . ?
C01R C01F C01E 116.0(13) . . ?
O00G C01F H8AA 108.4 . . ?
C01R C01F H8AA 108.4 . . ?
C01E C01F H8AA 108.4 . . ?
O00G C01G C018 105.0(9) . . ?
O00G C01G C00P 113.7(11) . . ?
C018 C01G C00P 105.7(10) . . ?
O00G C01G H9AA 110.7 . . ?
C018 C01G H9AA 110.7 . . ?
C00P C01G H9AA 110.7 . . ?
C00J C01H H01W 109.5 . . ?
C00J C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C00J C01H H01Y 109.5 . . ?
H01W C01H H01Y 109.5 . . ?
H01X C01H H01Y 109.5 . . ?
C00S C01I H01Z 109.5 . . ?
C00S C01I HI 109.5 . . ?
H01Z C01I HI 109.5 . . ?
C00S C01I HJ 109.5 . . ?
H01Z C01I HJ 109.5 . . ?
HI C01I HJ 109.5 . . ?
C00P C01J H0BA 109.5 . . ?
C00P C01J HK 109.5 . . ?
H0BA C01J HK 109.5 . . ?
C00P C01J HL 109.5 . . ?
H0BA C01J HL 109.5 . . ?
HK C01J HL 109.5 . . ?
C00Q C01K I003 110.8(8) . . ?
C00Q C01K H3AA 109.5 . . ?
I003 C01K H3AA 109.5 . . ?
C00Q C01K HM 109.5 . . ?
I003 C01K HM 109.5 . . ?
H3AA C01K HM 108.1 . . ?
C00C C01L C00E 103.4(10) . . ?
C00C C01L H4AA 111.1 . . ?
C00E C01L H4AA 111.1 . . ?
C00C C01L HN 111.1 . . ?
C00E C01L HN 111.1 . . ?
H4AA C01L HN 109.0 . . ?
C00N C01M C017 101.1(10) . . ?
C00N C01M H01 111.6 . . ?
C017 C01M H01 111.6 . . ?
C00N C01M HO 111.6 . . ?
C017 C01M HO 111.6 . . ?
H01 C01M HO 109.4 . . ?
C00Z C01N H1BA 109.5 . . ?
C00Z C01N HP 109.5 . . ?
H1BA C01N HP 109.5 . . ?
C00Z C01N HQ 109.5 . . ?
H1BA C01N HQ 109.5 . . ?
HP C01N HQ 109.5 . . ?
C00P C01O H2BA 109.5 . . ?
C00P C01O HR 109.5 . . ?
H2BA C01O HR 109.5 . . ?
C00P C01O HS 109.5 . . ?
H2BA C01O HS 109.5 . . ?
HR C01O HS 109.5 . . ?
C00Y C01P C016 103.6(11) . . ?
C00Y C01P H01E 111.0 . . ?
C016 C01P H01E 111.0 . . ?
C00Y C01P H01F 111.0 . . ?
C016 C01P H01F 111.0 . . ?
H01E C01P H01F 109.0 . . ?
C00W C01Q H01G 109.5 . . ?
C00W C01Q H01H 109.5 . . ?
H01G C01Q H01H 109.5 . . ?
C00W C01Q H01I 109.5 . . ?
H01G C01Q H01I 109.5 . . ?
H01H C01Q H01I 109.5 . . ?
C01F C01R I004 113.2(10) . . ?
C01F C01R H3BA 108.9 . . ?
I004 C01R H3BA 108.9 . . ?
C01F C01R HT 108.9 . . ?
I004 C01R HT 108.9 . . ?
H3BA C01R HT 107.8 . . ?
C013 C01S H01J 109.5 . . ?
C013 C01S H01K 109.5 . . ?
H01J C01S H01K 109.5 . . ?
C013 C01S H01L 109.5 . . ?
H01J C01S H01L 109.5 . . ?
H01K C01S H01L 109.5 . . ?
C013 C01T H01M 109.5 . . ?
C013 C01T H01N 109.5 . . ?
H01M C01T H01N 109.5 . . ?
C013 C01T H01O 109.5 . . ?
H01M C01T H01O 109.5 . . ?
H01N C01T H01O 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
I001 C01C 2.152(13) . ?
I002 C01D 2.140(13) . ?
I003 C01K 2.143(13) . ?
I004 C01R 2.128(16) . ?
O005 C00R 1.403(16) . ?
O005 H005 0.8200 . ?
O006 C00D 1.429(15) . ?
O006 H006 0.8200 . ?
O007 C00F 1.435(14) . ?
O007 C00Q 1.436(14) . ?
O008 C011 1.460(14) . ?
O008 C00O 1.465(13) . ?
O009 C00L 1.421(16) . ?
O009 C00M 1.448(14) . ?
O00A C00K 1.429(16) . ?
O00A H00A 0.8200 . ?
O00B C00U 1.398(14) . ?
O00B H00D 0.8200 . ?
C00C C01L 1.479(17) . ?
C00C C00V 1.482(14) . ?
C00C C00F 1.545(13) . ?
C00C C00D 1.559(15) . ?
C00D C00I 1.502(15) . ?
C00D H00G 0.9800 . ?
C00E C00I 1.55(2) . ?
C00E C01L 1.561(19) . ?
C00E H00H 0.9700 . ?
C00E H00I 0.9700 . ?
C00F C00X 1.561(15) . ?
C00F H00J 0.9800 . ?
O00G C01G 1.420(15) . ?
O00G C01F 1.440(15) . ?
C00H C00N 1.507(16) . ?
C00H C00M 1.543(15) . ?
C00H H00E 0.9700 . ?
C00H H00F 0.9700 . ?
C00I C015 1.521(18) . ?
C00I C00X 1.582(16) . ?
C00J C01H 1.499(18) . ?
C00J C017 1.523(18) . ?
C00J C00U 1.536(13) . ?
C00J C00S 1.567(14) . ?
C00K C016 1.513(17) . ?
C00K C00W 1.543(17) . ?
C00K H00K 0.9800 . ?
C00L C00N 1.499(14) . ?
C00L C00S 1.560(15) . ?
C00L H00L 0.9800 . ?
C00M C01D 1.485(17) . ?
C00M H00M 0.9800 . ?
C00N C01M 1.527(16) . ?
C00N C00U 1.549(16) . ?
C00O C01C 1.481(17) . ?
C00O C019 1.507(17) . ?
C00O H00O 0.9800 . ?
C00P C01J 1.50(2) . ?
C00P C01G 1.563(19) . ?
C00P C00Z 1.590(18) . ?
C00P C01O 1.600(19) . ?
C00Q C01K 1.506(16) . ?
C00Q C00V 1.545(15) . ?
C00Q H00Q 0.9800 . ?
C00R C00Z 1.50(2) . ?
C00R C018 1.535(18) . ?
C00R H00R 0.9800 . ?
C00S C01B 1.500(17) . ?
C00S C01I 1.560(17) . ?
C00U H00U 0.9800 . ?
C00V H00N 0.9700 . ?
C00V H00P 0.9700 . ?
C00W C01Q 1.504(17) . ?
C00W C00Y 1.55(2) . ?
C00W C013 1.59(2) . ?
C00X C012 1.512(18) . ?
C00X C014 1.542(15) . ?
C00Y C01P 1.49(2) . ?
C00Y H00B 0.9700 . ?
C00Y H00C 0.9700 . ?
C00Z C010 1.53(2) . ?
C00Z C01N 1.54(2) . ?
C010 C01A 1.56(2) . ?
C010 H5AA 0.9700 . ?
C010 H 0.9700 . ?
C011 C016 1.531(14) . ?
C011 C013 1.560(18) . ?
C011 H011 0.9800 . ?
C012 H0AA 0.9600 . ?
C012 HA 0.9600 . ?
C012 HB 0.9600 . ?
C013 C01T 1.52(2) . ?
C013 C01S 1.54(2) . ?
C014 H1AA 0.9600 . ?
C014 HC 0.9600 . ?
C014 HD 0.9600 . ?
C015 H2AA 0.9600 . ?
C015 HE 0.9600 . ?
C015 HF 0.9600 . ?
C016 C019 1.520(17) . ?
C016 C01P 1.57(2) . ?
C017 C01M 1.62(2) . ?
C017 H01P 0.9700 . ?
C017 H01Q 0.9700 . ?
C018 C01E 1.486(19) . ?
C018 C01G 1.535(16) . ?
C018 C01A 1.555(17) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C01A H6AA 0.9700 . ?
C01A HG 0.9700 . ?
C01B H01R 0.9600 . ?
C01B H01S 0.9600 . ?
C01B H01T 0.9600 . ?
C01C H01C 0.9700 . ?
C01C H01D 0.9700 . ?
C01D H01U 0.9700 . ?
C01D H01V 0.9700 . ?
C01E C01F 1.527(18) . ?
C01E H7AA 0.9700 . ?
C01E HH 0.9700 . ?
C01F C01R 1.48(2) . ?
C01F H8AA 0.9800 . ?
C01G H9AA 0.9800 . ?
C01H H01W 0.9600 . ?
C01H H01X 0.9600 . ?
C01H H01Y 0.9600 . ?
C01I H01Z 0.9600 . ?
C01I HI 0.9600 . ?
C01I HJ 0.9600 . ?
C01J H0BA 0.9600 . ?
C01J HK 0.9600 . ?
C01J HL 0.9600 . ?
C01K H3AA 0.9700 . ?
C01K HM 0.9700 . ?
C01L H4AA 0.9700 . ?
C01L HN 0.9700 . ?
C01M H01 0.9700 . ?
C01M HO 0.9700 . ?
C01N H1BA 0.9600 . ?
C01N HP 0.9600 . ?
C01N HQ 0.9600 . ?
C01O H2BA 0.9600 . ?
C01O HR 0.9600 . ?
C01O HS 0.9600 . ?
C01P H01E 0.9700 . ?
C01P H01F 0.9700 . ?
C01Q H01G 0.9600 . ?
C01Q H01H 0.9600 . ?
C01Q H01I 0.9600 . ?
C01R H3BA 0.9700 . ?
C01R HT 0.9700 . ?
C01S H01J 0.9600 . ?
C01S H01K 0.9600 . ?
C01S H01L 0.9600 . ?
C01T H01M 0.9600 . ?
C01T H01N 0.9600 . ?
C01T H01O 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342035
