#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:59:41 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/46/7134627.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_7134627
loop_
_publ_author_name
'Gharpure, Santosh J.'
'Gupta, Krishna S.'
'Yadav, Rakhi'
_publ_section_title
;
 Lewis acid-promoted cascade reactions of cyclopropenes: a unified
 approach to stereoselective synthesis of cyclic ethers and
 oxaspirolactones
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9705
_journal_page_last               9708
_journal_paper_doi               10.1039/D5CC00925A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '4(C14 H16 O3)'
_chemical_formula_sum            'C56 H64 O12'
_chemical_formula_weight         929.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-09-15 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.356(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0684(3)
_cell_length_b                   17.5734(5)
_cell_length_c                   26.7319(9)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    105.00(10)
_cell_measurement_theta_max      24.8080
_cell_measurement_theta_min      2.4310
_cell_volume                     4700.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     54.27 238.27   1.00    2.00   9.42 -12.98 -31.50    --   184
  2  φ   -111.92  72.08   1.00    2.00  16.12 -12.98 -59.25    --   184
  3  φ    -58.56 126.44   1.00    2.00  77.88 -12.98  31.50    --   185
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0612122000
_diffrn_orient_matrix_UB_12      0.0190579000
_diffrn_orient_matrix_UB_13      -0.0021335000
_diffrn_orient_matrix_UB_21      0.0309741000
_diffrn_orient_matrix_UB_22      -0.0212474000
_diffrn_orient_matrix_UB_23      0.0206416000
_diffrn_orient_matrix_UB_31      0.0178442000
_diffrn_orient_matrix_UB_32      -0.0285357000
_diffrn_orient_matrix_UB_33      -0.0167972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4721
_reflns_number_total             8251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00925a2.cif
_cod_data_source_block           sjg_ksg_11_1430_a_1h_autored
_cod_depositor_comments          'Adding full bibliography for 7134627.cif.'
_cod_database_code               7134627
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.940
_reflns_odcompleteness_completeness 86.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.25
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00Q), C00H(H00H), C00I(H00I), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00M,H00N), C00O(H00R,H00S), C00Q(H00O,H00P), C00T(H00C,H00D), C00U(H00E,
 H00F), C00V(H00G,H00J), C00W(H00A,H00B), C00X(H00K,H00L), C00Z(H00T,H00U),
 C012(H01A,H01B), C013(H1,H), C016(H01I,H01J), C01A(H01P,H01Q), C01B(H2,HA),
 C01C(H3,HB), C01E(H01C,H01D), C01F(H01S,H01T), C01H(H01U,H01V), C01J(H01E,
 H01F), C01S(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C011(H011), C014(H014), C015(H015), C018(H018), C019(H019), C01D(H4),
 C01G(H01K), C01I(H01N), C01K(H5), C01L(H01L), C01M(H01M), C01N(H01O), C01O(H6),
  C01P(H01W), C01Q(H01X), C01R(H01R), C01T(H7), C01U(H01Y), C01V(H01Z),
 C01W(H01)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
O001 O 0.11493(15) 0.17813(8) 0.60996(5) 0.0188(4) Uani 1 1 d . . . . .
O002 O 0.38811(15) 0.18102(8) 0.87887(5) 0.0180(4) Uani 1 1 d . . . . .
O003 O 0.60622(15) 0.57203(8) 0.61660(5) 0.0186(4) Uani 1 1 d . . . . .
O004 O 0.72913(14) 0.53467(8) 0.81573(5) 0.0180(4) Uani 1 1 d . . . . .
O005 O 0.23440(14) 0.21230(8) 0.81036(5) 0.0185(4) Uani 1 1 d . . . . .
O006 O 0.27005(15) 0.20908(8) 0.67844(5) 0.0187(4) Uani 1 1 d . . . . .
O007 O 0.88056(15) 0.56735(8) 0.88482(5) 0.0191(4) Uani 1 1 d . . . . .
O008 O 0.76333(15) 0.53841(8) 0.68383(5) 0.0189(4) Uani 1 1 d . . . . .
O009 O 0.61317(16) 0.42732(8) 0.80028(5) 0.0259(4) Uani 1 1 d . . . . .
O00A O 0.39320(17) 0.31473(8) 0.69033(6) 0.0281(4) Uani 1 1 d . . . . .
O00B O 0.11373(16) 0.31917(8) 0.79943(6) 0.0277(4) Uani 1 1 d . . . . .
O00C O 0.88717(17) 0.43278(9) 0.69219(6) 0.0293(4) Uani 1 1 d . . . . .
C00D C 0.7198(2) 0.45767(12) 0.81174(8) 0.0200(5) Uani 1 1 d . . . . .
C00E C 0.8359(2) 0.63170(11) 0.95969(8) 0.0188(5) Uani 1 1 d . . . . .
C00F C 0.2845(3) 0.28606(12) 0.67999(8) 0.0212(6) Uani 1 1 d . . . . .
C00G C 0.8053(2) 0.62972(11) 0.90306(8) 0.0190(5) Uani 1 1 d . . . . .
H00Q H 0.707858 0.618839 0.894635 0.023 Uiso 1 1 calc R . . . .
C00H C 0.1875(2) 0.11449(11) 0.59149(8) 0.0196(5) Uani 1 1 d . . . . .
H00H H 0.285304 0.123361 0.600466 0.024 Uiso 1 1 calc R . . . .
C00I C 0.3120(2) 0.11823(11) 0.89702(8) 0.0178(5) Uani 1 1 d . . . . .
H00I H 0.214604 0.128290 0.887811 0.021 Uiso 1 1 calc R . . . .
C00J C 0.2222(2) 0.28955(12) 0.80867(8) 0.0202(5) Uani 1 1 d . . . . .
C00K C 0.8672(2) 0.55774(12) 0.83215(8) 0.0177(5) Uani 1 1 d . . . . .
C00L C 0.7787(2) 0.46148(12) 0.68385(8) 0.0202(6) Uani 1 1 d . . . . .
C00M C 0.5452(2) 0.48728(11) 0.67885(8) 0.0193(5) Uani 1 1 d . . . . .
H00M H 0.517137 0.487776 0.713186 0.023 Uiso 1 1 calc R . . . .
H00N H 0.465165 0.481749 0.654061 0.023 Uiso 1 1 calc R . . . .
C00N C 0.6229(2) 0.55917(12) 0.66887(8) 0.0177(5) Uani 1 1 d . . . . .
C00O C 0.8377(2) 0.70412(11) 0.87764(8) 0.0222(6) Uani 1 1 d . . . . .
H00R H 0.780514 0.745260 0.888731 0.027 Uiso 1 1 calc R . . . .
H00S H 0.932078 0.717940 0.887983 0.027 Uiso 1 1 calc R . . . .
C00P C 0.3408(2) 0.11818(11) 0.95358(8) 0.0183(5) Uani 1 1 d . . . . .
C00Q C 0.5928(2) 0.62862(11) 0.69867(8) 0.0208(5) Uani 1 1 d . . . . .
H00O H 0.618368 0.618639 0.734905 0.025 Uiso 1 1 calc R . . . .
H00P H 0.495463 0.638612 0.693783 0.025 Uiso 1 1 calc R . . . .
C00R C 0.1579(2) 0.11499(12) 0.53446(8) 0.0192(5) Uani 1 1 d . . . . .
C00S C 0.1298(2) 0.18845(12) 0.66239(8) 0.0178(5) Uani 1 1 d . . . . .
C00T C 0.4544(2) 0.26056(11) 0.81492(8) 0.0201(5) Uani 1 1 d . . . . .
H00C H 0.483201 0.257787 0.780732 0.024 Uiso 1 1 calc R . . . .
H00D H 0.534262 0.266118 0.839816 0.024 Uiso 1 1 calc R . . . .
C00U C 0.4025(2) 0.11898(11) 0.79814(8) 0.0199(5) Uani 1 1 d . . . . .
H00E H 0.499513 0.108167 0.803728 0.024 Uiso 1 1 calc R . . . .
H00F H 0.378306 0.127105 0.761626 0.024 Uiso 1 1 calc R . . . .
C00V C 0.3565(2) 0.32604(12) 0.81900(8) 0.0225(6) Uani 1 1 d . . . . .
H00G H 0.368342 0.348831 0.853068 0.027 Uiso 1 1 calc R . . . .
H00J H 0.368755 0.366103 0.793875 0.027 Uiso 1 1 calc R . . . .
C00W C 0.0516(2) 0.25977(11) 0.67306(8) 0.0207(5) Uani 1 1 d . . . . .
H00A H -0.028410 0.265666 0.648301 0.025 Uiso 1 1 calc R . . . .
H00B H 0.023442 0.258360 0.707374 0.025 Uiso 1 1 calc R . . . .
C00X C 0.3486(2) 0.04398(11) 0.87230(8) 0.0215(6) Uani 1 1 d . . . . .
H00K H 0.443667 0.031875 0.882738 0.026 Uiso 1 1 calc R . . . .
H00L H 0.293539 0.002022 0.883636 0.026 Uiso 1 1 calc R . . . .
C00Y C 0.6801(2) 0.63649(11) 0.59961(8) 0.0194(5) Uani 1 1 d . . . . .
H00Y H 0.777670 0.626743 0.608660 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.8945(2) 0.62925(11) 0.80407(8) 0.0202(5) Uani 1 1 d . . . . .
H00T H 0.871050 0.620731 0.767557 0.024 Uiso 1 1 calc R . . . .
H00U H 0.991166 0.641049 0.809790 0.024 Uiso 1 1 calc R . . . .
C010 C 0.3732(2) 0.19054(11) 0.82616(8) 0.0171(5) Uani 1 1 d . . . . .
C011 C 0.2373(2) 0.12772(12) 0.98318(8) 0.0242(6) Uani 1 1 d . . . . .
H011 H 0.148697 0.135358 0.967805 0.029 Uiso 1 1 calc R . . . .
C012 C 0.0982(2) 0.11797(11) 0.69080(8) 0.0209(5) Uani 1 1 d . . . . .
H01A H 0.000794 0.108225 0.685359 0.025 Uiso 1 1 calc R . . . .
H01B H 0.122931 0.126383 0.727255 0.025 Uiso 1 1 calc R . . . .
C013 C 0.9515(2) 0.48843(11) 0.82137(8) 0.0216(6) Uani 1 1 d . . . . .
H1 H 0.984272 0.492569 0.787893 0.026 Uiso 1 1 calc R . . . .
H H 1.028999 0.482735 0.847332 0.026 Uiso 1 1 calc R . . . .
C014 C 0.1048(2) 0.17905(12) 0.50924(8) 0.0230(6) Uani 1 1 d . . . . .
H014 H 0.083647 0.222634 0.527838 0.028 Uiso 1 1 calc R . . . .
C015 C 0.1109(2) 0.11657(12) 0.42949(8) 0.0247(6) Uani 1 1 d . . . . .
H015 H 0.093798 0.116869 0.393823 0.030 Uiso 1 1 calc R . . . .
C016 C 0.3255(2) 0.05050(11) 0.81512(8) 0.0207(5) Uani 1 1 d . . . . .
H01I H 0.228883 0.056814 0.804235 0.025 Uiso 1 1 calc R . . . .
H01J H 0.356293 0.003518 0.799534 0.025 Uiso 1 1 calc R . . . .
C017 C 0.6520(2) 0.63735(12) 0.54271(8) 0.0197(5) Uani 1 1 d . . . . .
C018 C 0.4699(2) 0.10846(12) 0.97674(8) 0.0271(6) Uani 1 1 d . . . . .
H018 H 0.541712 0.102829 0.956806 0.033 Uiso 1 1 calc R . . . .
C019 C 0.8881(2) 0.63998(12) 1.06433(8) 0.0251(6) Uani 1 1 d . . . . .
H019 H 0.905681 0.642735 1.099934 0.030 Uiso 1 1 calc R . . . .
C01A C 0.6453(2) 0.42380(12) 0.67313(8) 0.0234(6) Uani 1 1 d . . . . .
H01P H 0.635110 0.382252 0.697422 0.028 Uiso 1 1 calc R . . . .
H01Q H 0.633568 0.402650 0.638597 0.028 Uiso 1 1 calc R . . . .
C01B C 0.8545(2) 0.42173(12) 0.82296(8) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.869866 0.383031 0.797305 0.030 Uiso 1 1 calc R . . . .
HA H 0.864027 0.397415 0.856574 0.030 Uiso 1 1 calc R . . . .
C01C C 0.8151(2) 0.69709(11) 0.82065(8) 0.0214(6) Uani 1 1 d . . . . .
H3 H 0.844589 0.744273 0.804914 0.026 Uiso 1 1 calc R . . . .
HB H 0.718817 0.689734 0.809719 0.026 Uiso 1 1 calc R . . . .
C01D C 0.7477(2) 0.66814(13) 0.98806(8) 0.0275(6) Uani 1 1 d . . . . .
H4 H 0.668212 0.690111 0.971736 0.033 Uiso 1 1 calc R . . . .
C01E C 0.1514(2) 0.32370(12) 0.66803(9) 0.0244(6) Uani 1 1 d . . . . .
H01C H 0.141648 0.344652 0.633436 0.029 Uiso 1 1 calc R . . . .
H01D H 0.139461 0.365312 0.692087 0.029 Uiso 1 1 calc R . . . .
C01F C 0.6671(2) 0.69896(11) 0.68311(8) 0.0234(6) Uani 1 1 d . . . . .
H01S H 0.634926 0.744559 0.699891 0.028 Uiso 1 1 calc R . . . .
H01T H 0.763921 0.693311 0.693700 0.028 Uiso 1 1 calc R . . . .
C01G C 0.3915(3) 0.11534(12) 1.05829(9) 0.0263(6) Uani 1 1 d . . . . .
H01K H 0.408539 0.113752 1.093947 0.032 Uiso 1 1 calc R . . . .
C01H C 0.6433(2) 0.70876(12) 0.62625(8) 0.0251(6) Uani 1 1 d . . . . .
H01U H 0.548058 0.720980 0.616270 0.030 Uiso 1 1 calc R . . . .
H01V H 0.697840 0.751673 0.615919 0.030 Uiso 1 1 calc R . . . .
C01I C 0.4948(3) 0.10689(13) 1.02892(8) 0.0300(6) Uani 1 1 d . . . . .
H01N H 0.583529 0.099960 1.044430 0.036 Uiso 1 1 calc R . . . .
C01J C 0.1489(3) 0.04120(12) 0.61683(8) 0.0260(6) Uani 1 1 d . . . . .
H01E H 0.202543 -0.001569 0.605747 0.031 Uiso 1 1 calc R . . . .
H01F H 0.053405 0.029888 0.606578 0.031 Uiso 1 1 calc R . . . .
C01K C 0.7742(3) 0.67286(13) 1.04002(9) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.713727 0.698821 1.058935 0.035 Uiso 1 1 calc R . . . .
C01L C 0.1874(2) 0.05178(13) 0.50636(8) 0.0265(6) Uani 1 1 d . . . . .
H01L H 0.223573 0.007418 0.523007 0.032 Uiso 1 1 calc R . . . .
C01M C 0.0824(2) 0.17989(13) 0.45703(8) 0.0264(6) Uani 1 1 d . . . . .
H01M H 0.047214 0.224287 0.440148 0.032 Uiso 1 1 calc R . . . .
C01N C 0.2632(3) 0.12612(12) 1.03544(9) 0.0292(6) Uani 1 1 d . . . . .
H01O H 0.191895 0.132505 1.055531 0.035 Uiso 1 1 calc R . . . .
C01O C 0.9505(2) 0.59964(13) 0.98413(8) 0.0260(6) Uani 1 1 d . . . . .
H6 H 1.012448 0.575064 0.965142 0.031 Uiso 1 1 calc R . . . .
C01P C 0.6404(2) 0.70461(13) 0.51543(9) 0.0295(6) Uani 1 1 d . . . . .
H01W H 0.646194 0.751981 0.532650 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.6421(2) 0.56886(13) 0.51607(8) 0.0273(6) Uani 1 1 d . . . . .
H01X H 0.650863 0.522092 0.533948 0.033 Uiso 1 1 calc R . . . .
C01R C 0.1645(2) 0.05300(13) 0.45427(9) 0.0289(6) Uani 1 1 d . . . . .
H01R H 0.185813 0.009644 0.435500 0.035 Uiso 1 1 calc R . . . .
C01S C 0.1726(3) 0.04853(12) 0.67408(8) 0.0260(6) Uani 1 1 d . . . . .
H01G H 0.140489 0.002159 0.689991 0.031 Uiso 1 1 calc R . . . .
H01H H 0.269455 0.053959 0.684820 0.031 Uiso 1 1 calc R . . . .
C01T C 0.9762(3) 0.60306(13) 1.03650(8) 0.0300(6) Uani 1 1 d . . . . .
H7 H 1.054335 0.579946 1.053017 0.036 Uiso 1 1 calc R . . . .
C01U C 0.6087(2) 0.63575(13) 0.43733(9) 0.0288(6) Uani 1 1 d . . . . .
H01Y H 0.593476 0.635371 0.401615 0.035 Uiso 1 1 calc R . . . .
C01V C 0.6202(3) 0.70341(13) 0.46317(9) 0.0326(7) Uani 1 1 d . . . . .
H01Z H 0.614358 0.750023 0.445063 0.039 Uiso 1 1 calc R . . . .
C01W C 0.6197(3) 0.56799(13) 0.46408(8) 0.0307(6) Uani 1 1 d . . . . .
H01 H 0.611714 0.520829 0.446639 0.037 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00S O001 C00H 115.90(16) . . ?
C010 O002 C00I 114.89(15) . . ?
C00N O003 C00Y 115.21(16) . . ?
C00D O004 C00K 110.67(16) . . ?
C00J O005 C010 110.40(16) . . ?
C00F O006 C00S 110.41(17) . . ?
C00K O007 C00G 115.57(16) . . ?
C00L O008 C00N 110.61(17) . . ?
O004 C00D C01B 110.56(19) . . ?
O009 C00D O004 120.7(2) . . ?
O009 C00D C01B 128.7(2) . . ?
C01D C00E C00G 119.1(2) . . ?
C01O C00E C00G 122.1(2) . . ?
C01O C00E C01D 118.8(2) . . ?
O006 C00F C01E 110.06(19) . . ?
O00A C00F O006 120.8(2) . . ?
O00A C00F C01E 129.1(2) . . ?
O007 C00G C00E 107.35(17) . . ?
O007 C00G C00O 110.66(17) . . ?
C00E C00G C00O 113.35(17) . . ?
O001 C00H C00R 106.66(17) . . ?
O001 C00H C01J 109.69(17) . . ?
C00R C00H C01J 114.77(18) . . ?
O002 C00I C00P 106.53(17) . . ?
O002 C00I C00X 110.01(17) . . ?
C00P C00I C00X 113.88(17) . . ?
O005 C00J C00V 110.19(19) . . ?
O00B C00J O005 120.7(2) . . ?
O00B C00J C00V 129.1(2) . . ?
O004 C00K C00Z 107.50(17) . . ?
O004 C00K C013 104.52(16) . . ?
O007 C00K O004 108.31(16) . . ?
O007 C00K C00Z 113.31(17) . . ?
O007 C00K C013 106.86(17) . . ?
C00Z C00K C013 115.79(18) . . ?
O008 C00L C01A 109.89(19) . . ?
O00C C00L O008 121.2(2) . . ?
O00C C00L C01A 128.9(2) . . ?
C01A C00M C00N 103.39(17) . . ?
O003 C00N O008 108.37(16) . . ?
O003 C00N C00M 107.44(17) . . ?
O003 C00N C00Q 112.71(17) . . ?
O008 C00N C00M 104.06(16) . . ?
O008 C00N C00Q 107.49(17) . . ?
C00Q C00N C00M 116.20(18) . . ?
C01C C00O C00G 111.17(17) . . ?
C011 C00P C00I 119.9(2) . . ?
C011 C00P C018 119.1(2) . . ?
C018 C00P C00I 121.0(2) . . ?
C00N C00Q C01F 112.26(18) . . ?
C014 C00R C00H 120.89(19) . . ?
C014 C00R C01L 118.6(2) . . ?
C01L C00R C00H 120.5(2) . . ?
O001 C00S O006 108.35(16) . . ?
O001 C00S C00W 107.04(17) . . ?
O001 C00S C012 113.08(17) . . ?
O006 C00S C00W 103.95(16) . . ?
O006 C00S C012 107.73(17) . . ?
C012 C00S C00W 116.10(18) . . ?
C010 C00T C00V 103.26(18) . . ?
C010 C00U C016 112.05(17) . . ?
C00J C00V C00T 103.97(17) . . ?
C01E C00W C00S 103.34(18) . . ?
C016 C00X C00I 110.64(17) . . ?
O003 C00Y C017 106.01(17) . . ?
O003 C00Y C01H 110.14(17) . . ?
C017 C00Y C01H 115.66(18) . . ?
C00K C00Z C01C 112.12(17) . . ?
O002 C010 O005 108.15(16) . . ?
O002 C010 C00T 107.01(17) . . ?
O002 C010 C00U 113.07(16) . . ?
O005 C010 C00T 104.34(16) . . ?
O005 C010 C00U 107.87(18) . . ?
C00U C010 C00T 115.83(18) . . ?
C00P C011 C01N 120.1(2) . . ?
C00S C012 C01S 111.87(18) . . ?
C01B C013 C00K 103.63(18) . . ?
C01M C014 C00R 120.5(2) . . ?
C01R C015 C01M 119.3(2) . . ?
C00X C016 C00U 109.31(18) . . ?
C01P C017 C00Y 122.1(2) . . ?
C01P C017 C01Q 118.0(2) . . ?
C01Q C017 C00Y 119.87(19) . . ?
C00P C018 C01I 120.5(2) . . ?
C01T C019 C01K 119.5(2) . . ?
C00L C01A C00M 104.27(17) . . ?
C00D C01B C013 103.79(17) . . ?
C00O C01C C00Z 109.22(18) . . ?
C01K C01D C00E 120.7(2) . . ?
C00F C01E C00W 103.81(17) . . ?
C01H C01F C00Q 109.65(18) . . ?
C01N C01G C01I 119.4(2) . . ?
C00Y C01H C01F 110.69(18) . . ?
C01G C01I C018 120.4(2) . . ?
C00H C01J C01S 110.74(18) . . ?
C019 C01K C01D 120.3(2) . . ?
C01R C01L C00R 120.5(2) . . ?
C015 C01M C014 120.4(2) . . ?
C01G C01N C011 120.6(2) . . ?
C00E C01O C01T 120.5(2) . . ?
C01V C01P C017 120.7(2) . . ?
C01W C01Q C017 121.1(2) . . ?
C015 C01R C01L 120.6(2) . . ?
C012 C01S C01J 109.48(19) . . ?
C019 C01T C01O 120.1(2) . . ?
C01V C01U C01W 119.1(2) . . ?
C01U C01V C01P 120.9(2) . . ?
C01Q C01W C01U 120.2(2) . . ?
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
O001 C00H 1.452(2) . ?
O001 C00S 1.405(2) . ?
O002 C00I 1.457(2) . ?
O002 C010 1.410(2) . ?
O003 C00N 1.407(2) . ?
O003 C00Y 1.455(2) . ?
O004 C00D 1.360(2) . ?
O004 C00K 1.468(3) . ?
O005 C00J 1.363(3) . ?
O005 C010 1.465(3) . ?
O006 C00F 1.361(3) . ?
O006 C00S 1.475(3) . ?
O007 C00G 1.448(2) . ?
O007 C00K 1.410(2) . ?
O008 C00L 1.361(2) . ?
O008 C00N 1.472(3) . ?
O009 C00D 1.208(3) . ?
O00A C00F 1.209(3) . ?
O00B C00J 1.211(3) . ?
O00C C00L 1.201(3) . ?
C00D C01B 1.496(3) . ?
C00E C00G 1.512(3) . ?
C00E C01D 1.387(3) . ?
C00E C01O 1.382(3) . ?
C00F C01E 1.496(3) . ?
C00G C00O 1.526(3) . ?
C00H C00R 1.521(3) . ?
C00H C01J 1.526(3) . ?
C00I C00P 1.508(3) . ?
C00I C00X 1.526(3) . ?
C00J C00V 1.494(3) . ?
C00K C00Z 1.505(3) . ?
C00K C013 1.530(3) . ?
C00L C01A 1.496(3) . ?
C00M C00N 1.525(3) . ?
C00M C01A 1.522(3) . ?
C00N C00Q 1.507(3) . ?
C00O C01C 1.520(3) . ?
C00P C011 1.386(3) . ?
C00P C018 1.386(3) . ?
C00Q C01F 1.526(3) . ?
C00R C014 1.389(3) . ?
C00R C01L 1.391(3) . ?
C00S C00W 1.524(3) . ?
C00S C012 1.505(3) . ?
C00T C00V 1.527(3) . ?
C00T C010 1.526(3) . ?
C00U C010 1.509(3) . ?
C00U C016 1.528(3) . ?
C00W C01E 1.523(3) . ?
C00X C016 1.525(3) . ?
C00Y C017 1.516(3) . ?
C00Y C01H 1.522(3) . ?
C00Z C01C 1.528(3) . ?
C011 C01N 1.393(3) . ?
C012 C01S 1.525(3) . ?
C013 C01B 1.529(3) . ?
C014 C01M 1.389(3) . ?
C015 C01M 1.382(3) . ?
C015 C01R 1.378(3) . ?
C017 C01P 1.387(3) . ?
C017 C01Q 1.396(3) . ?
C018 C01I 1.390(3) . ?
C019 C01K 1.380(3) . ?
C019 C01T 1.381(3) . ?
C01D C01K 1.387(3) . ?
C01F C01H 1.522(3) . ?
C01G C01I 1.379(3) . ?
C01G C01N 1.379(3) . ?
C01J C01S 1.528(3) . ?
C01L C01R 1.386(3) . ?
C01O C01T 1.397(3) . ?
C01P C01V 1.389(3) . ?
C01Q C01W 1.383(3) . ?
C01U C01V 1.373(3) . ?
C01U C01W 1.387(3) . ?
