#------------------------------------------------------------------------------
#$Date: 2022-01-19 00:50:20 +0200 (Wed, 19 Jan 2022) $
#$Revision: 272108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129589.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_7129589
loop_
_publ_author_name
'Ruan, Mengyao'
'Chen, Liang'
'Wen, ziyang'
'Yang, Fan'
'Ma, Chao'
'Lu, Cuifen'
'Yang, Guichun'
'Gao, Meng'
_publ_section_title
;
 Electrochemical Two-electron Oxygen Reduction Reaction (ORR) Induced
 Aerobic Oxidation of α- Diazoesters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06945D
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H34 O4'
_chemical_formula_sum            'C28 H34 O4'
_chemical_formula_weight         434.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.339(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7004(2)
_cell_length_b                   18.4346(3)
_cell_length_c                   10.0905(2)
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4170
_cell_measurement_theta_min      4.5850
_cell_volume                     1189.73(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    100.00 176.00   0.50    0.28    --  112.45 111.00   0.00  152
  2  ω    102.00 170.00   0.50    0.28    --  112.45 111.00 150.00  136
  3  ω     63.00 125.00   0.50    0.28    --   37.97 178.00  60.00  124
  4  ω     61.00 124.00   0.50    0.28    --   37.97 178.00 -60.00  126
  5  ω     62.00  87.00   0.50    0.28    --  112.45 178.00-180.00   50
  6  ω     90.00 148.00   0.50    0.28    --  112.45 178.00-180.00  116
  7  ω    101.00 151.00   0.50    0.28    --  112.45  68.00  13.00  100
  8  ω     48.00 108.00   0.50    0.28    --   37.97  68.00  13.00  120
  9  ω    -10.00  26.00   0.50    0.28    --   37.97  97.00  24.72   72
 10  ω   -129.00 -96.00   0.50    0.28    --  -98.50 178.00  30.00   66
 11  ω   -113.00 -66.00   0.50    0.28    --  -37.97 -68.00-120.00   94
 12  ω   -106.00 -80.00   0.50    0.28    --  -37.97 -77.00 -30.00   52
 13  ω    -62.00  -5.00   0.50    0.28    --  -37.97 -68.00-120.00  114
 14  ω    -74.00   0.00   0.50    0.28    --  -37.97 -77.00 -30.00  148
 15  ω   -117.00 -45.00   0.50    0.28    --  -37.97 -77.00  90.00  144
 16  ω    -42.00  -1.00   0.50    0.28    --  -37.97 -77.00  90.00   82
 17  ω    -51.00 -15.00   0.50    0.28    --  -37.97 -57.00 120.00   72
 18  ω   -110.00 -55.00   0.50    0.28    --  -37.97 -57.00 120.00  110
 19  ω   -168.00 -67.00   0.50    0.28    --  -98.50 -61.00 -30.00  202
 20  ω    -99.00 -70.00   0.50    0.28    --  -98.50 -54.00   5.76   58
 21  ω    -92.00 -60.00   0.50    0.28    --  -98.50 -77.00 -90.00   64
 22  ω   -143.00 -64.00   0.50    0.28    --  -98.50 -68.00-120.00  158
 23  ω   -174.00-148.00   0.50    0.28    --  -98.50 -68.00-120.00   52
 24  ω   -160.00-103.00   0.50    0.28    --  -98.50 -77.00 -90.00  114
 25  ω   -176.00-132.00   0.50    0.28    --  -98.50 -54.00   5.76   88
 26  ω   -172.00-118.00   0.50    0.28    --  -98.50 -61.00 144.11  108
 27  ω   -114.00 -67.00   0.50    0.28    --  -98.50 -61.00 144.11   94
 28  ω    -90.00 -62.00   0.50    0.28    --  -98.50 -74.00  99.20   56
 29  ω   -153.00 -61.00   0.50    0.28    --  -98.50 -76.00 123.49  184
 30  ω   -176.00-107.00   0.50    0.28    --  -98.50 -78.00  46.23  138
 31  ω   -174.00 -59.00   0.50    0.28    --  -98.50 -80.00  23.62  230
 32  ω    -92.00 -60.00   0.50    0.28    --  -98.50 -77.00 113.14   64
 33  ω    -93.00 -62.00   0.50    0.28    --  -98.50 -77.00  60.00   62
 34  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -77.00 150.00   50
 35  ω   -140.00-115.00   0.50    0.28    --  -98.50 -77.00 113.14   50
 36  ω   -144.00 -60.00   0.50    0.28    --  -98.50 -77.00  90.00  168
 37  ω    -92.00 -59.00   0.50    0.28    --  -98.50 -80.00  79.98   66
 38  ω   -163.00-138.00   0.50    0.28    --  -98.50 -77.00 150.00   50
 39  ω   -144.00 -60.00   0.50    0.28    --  -98.50 -77.00 -37.93  168
 40  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -78.00 -45.05   50
 41  ω   -108.00 -60.00   0.50    0.28    --  -98.50 -77.00-138.40   96
 42  ω    -93.00 -60.00   0.50    0.28    --  -98.50 -77.00-150.00   66
 43  ω   -176.00 -59.00   0.50    0.28    --  -98.50 -80.00-160.51  234
 44  ω   -174.00-106.00   0.50    0.28    --  -98.50 -77.00-180.00  136
 45  ω   -152.00-127.00   0.50    0.28    --  -98.50 -77.00-138.40   50
 46  ω   -150.00-125.00   0.50    0.28    --  -98.50 -74.00-100.42   50
 47  ω   -100.00 -60.00   0.50    0.28    --  -98.50 -77.00-180.00   80
 48  ω   -102.00 -61.00   0.50    0.28    --  -98.50 -74.00-100.42   82
 49  ω    -85.00 -60.00   0.50    0.28    --  -98.50 -78.00  46.23   50
 50  ω   -170.00-141.00   0.50    0.28    --  -98.50 -80.00  79.98   58
 51  ω   -121.00 -95.00   0.50    0.28    --  -98.50 -83.00   8.44   52
 52  ω    -83.00 -58.00   0.50    0.28    --  -98.50 -83.00 145.88   50
 53  ω    -65.00  39.00   0.50    0.28    --  -37.97  57.00 150.00  208
 54  ω     -7.00  18.00   0.50    0.28    --  -37.97  57.00  90.00   50
 55  ω    -52.00 -12.00   0.50    0.28    --  -37.97  57.00  90.00   80
 56  ω    -53.00  19.00   0.50    0.28    --  -37.97  68.00  13.00  144
 57  ω   -102.00 -77.00   0.50    0.28    --  -98.50  68.00  13.00   50
 58  ω   -119.00 -94.00   0.50    0.28    --  -98.50 -81.00-116.39   50
 59  ω      9.00  34.00   0.50    0.07    --    0.00 -68.00-120.00   50
 60  ω    -79.00  -6.00   0.50    0.28    --  -37.97 -77.00-150.00  146
 61  ω    -34.00  -9.00   0.50    0.28    --   37.97 -68.00-120.00   50
 62  ω     38.00  74.00   0.50    0.28    --  112.45 -68.00-120.00   72
 63  ω     84.00 110.00   0.50    0.28    --  112.45 -68.00-120.00   52
 64  ω     45.00 115.00   0.50    0.28    --  112.45-111.00-150.00  140
 65  ω     30.00 113.00   0.50    0.28    --  112.45-111.00   0.00  166
 66  ω     79.00 112.00   0.50    0.28    --  112.45-111.00 150.00   66
 67  ω     35.00  70.00   0.50    0.28    --  112.45-111.00 150.00   70
 68  ω   -121.00 -58.00   0.50    0.28    --  -98.50 -81.00 -56.21  126
 69  ω   -174.00 -58.00   0.50    0.28    --  -98.50 -81.00 -70.21  232
 70  ω   -165.00-139.00   0.50    0.28    --  -98.50 -81.00 -56.21   52
 71  ω    -84.00 -59.00   0.50    0.28    --  -98.50 -81.00-116.39   50
 72  ω    -83.00 -58.00   0.50    0.28    --  -98.50 -83.00   8.44   50
 73  ω   -169.00-143.00   0.50    0.28    --  -98.50 -83.00 145.88   52
 74  ω   -128.00-103.00   0.50    0.28    --  -98.50 -83.00 145.88   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1202954000
_diffrn_orient_matrix_UB_12      0.0382534000
_diffrn_orient_matrix_UB_13      -0.1361217000
_diffrn_orient_matrix_UB_21      0.1002139000
_diffrn_orient_matrix_UB_22      -0.0516554000
_diffrn_orient_matrix_UB_23      -0.0819779000
_diffrn_orient_matrix_UB_31      -0.1830192000
_diffrn_orient_matrix_UB_32      -0.0534254000
_diffrn_orient_matrix_UB_33      -0.0181924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21091
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.021
_diffrn_reflns_theta_min         4.591
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0371
_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)+(0.0610P)²+0.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4178
_reflns_number_total             4507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06945d2.cif
_cod_data_source_block           7878
_cod_database_code               7129589
_shelx_shelxl_version_number     2014/7
_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   0.981
_shelx_estimated_absorpt_t_min   0.969
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C8(H8), C5(H5), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10(H10A,H10B), C7(H7A,H7B), C14(H14A,H14B), C6(H6A,H6B),
 C1(H1A,H1B), C15(H15A,H15B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C23(H23), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C)
;
_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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
O2 O 0.4369(3) 0.41783(10) 0.27014(18) 0.0660(5) Uani 1 1 d . . . . .
C20 C 0.3204(4) 0.38252(14) 0.1625(3) 0.0630(6) Uani 1 1 d . . . . .
O1 O 1.1376(4) 0.95487(10) 0.2975(3) 0.0931(8) Uani 1 1 d . . . . .
O4 O 0.0699(4) 0.31663(13) 0.2311(3) 0.0975(8) Uani 1 1 d . . . . .
C9 C 1.0488(3) 0.69311(11) 0.2407(2) 0.0440(4) Uani 1 1 d . . . . .
H9 H 1.1740 0.6767 0.3128 0.053 Uiso 1 1 calc R . . . .
C8 C 0.8609(3) 0.68974(12) 0.2982(2) 0.0461(4) Uani 1 1 d . . . . .
H8 H 0.7383 0.7030 0.2210 0.055 Uiso 1 1 calc R . . . .
O3 O 0.2816(5) 0.40179(14) 0.0451(2) 0.1143(11) Uani 1 1 d . . . . .
C21 C 0.2352(4) 0.31292(14) 0.2062(3) 0.0617(6) Uani 1 1 d . . . . .
C5 C 1.0806(3) 0.77164(11) 0.2034(2) 0.0488(5) Uani 1 1 d . . . . .
H5 H 0.9492 0.7862 0.1351 0.059 Uiso 1 1 calc R . . . .
C13 C 0.8188(3) 0.61197(12) 0.3420(2) 0.0446(4) Uani 1 1 d . . . . .
C11 C 0.9137(4) 0.57280(12) 0.1310(2) 0.0553(5) Uani 1 1 d . . . . .
H11 H 0.9117 0.5368 0.0660 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8290(4) 0.55730(11) 0.2306(2) 0.0480(5) Uani 1 1 d . . . . .
C17 C 0.7366(4) 0.48294(13) 0.2390(3) 0.0591(6) Uani 1 1 d . . . . .
H17A H 0.7344 0.4551 0.1570 0.071 Uiso 1 1 calc R . . . .
H17B H 0.8235 0.4573 0.3196 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5168(4) 0.48957(12) 0.2495(3) 0.0584(6) Uani 1 1 d . . . . .
H16 H 0.4258 0.5113 0.1641 0.070 Uiso 1 1 calc R . . . .
C4 C 1.1125(4) 0.82438(12) 0.3250(3) 0.0535(5) Uani 1 1 d . . . . .
C10 C 1.0124(4) 0.64370(13) 0.1150(2) 0.0547(5) Uani 1 1 d . . . . .
H10A H 0.9233 0.6686 0.0342 0.066 Uiso 1 1 calc R . . . .
H10B H 1.1453 0.6344 0.0983 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3776(5) 0.11661(14) 0.2421(3) 0.0680(7) Uani 1 1 d . . . . .
H24 H 0.3258 0.0740 0.2688 0.082 Uiso 1 1 calc R . . . .
C19 C 0.9789(4) 0.58939(14) 0.4804(2) 0.0542(5) Uani 1 1 d . . . . .
H19A H 1.1179 0.5985 0.4759 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.9633 0.5387 0.4963 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.9552 0.6170 0.5549 0.081 Uiso 1 1 calc GR . . . .
C3 C 1.1628(4) 0.89391(14) 0.2616(3) 0.0660(6) Uani 1 1 d . . . . .
C7 C 0.8757(4) 0.74672(13) 0.4127(3) 0.0612(6) Uani 1 1 d . . . . .
H7A H 0.7458 0.7465 0.4366 0.073 Uiso 1 1 calc R . . . .
H7B H 0.9868 0.7327 0.4949 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5963(4) 0.61035(13) 0.3572(3) 0.0584(6) Uani 1 1 d . . . . .
H14A H 0.5960 0.6389 0.4379 0.070 Uiso 1 1 calc R . . . .
H14B H 0.5017 0.6336 0.2765 0.070 Uiso 1 1 calc R . . . .
C25 C 0.5556(5) 0.11398(15) 0.1983(3) 0.0685(7) Uani 1 1 d . . . . .
C23 C 0.2770(4) 0.18117(14) 0.2463(3) 0.0613(6) Uani 1 1 d . . . . .
H23 H 0.1575 0.1818 0.2751 0.074 Uiso 1 1 calc R . . . .
C26 C 0.6322(5) 0.17926(18) 0.1637(3) 0.0763(8) Uani 1 1 d . . . . .
H26 H 0.7531 0.1790 0.1364 0.092 Uiso 1 1 calc R . . . .
C22 C 0.3524(4) 0.24555(13) 0.2078(2) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.9176(5) 0.82378(13) 0.3722(3) 0.0665(7) Uani 1 1 d . . . . .
H6A H 0.7990 0.8410 0.2978 0.080 Uiso 1 1 calc R . . . .
H6B H 0.9367 0.8559 0.4511 0.080 Uiso 1 1 calc R . . . .
C27 C 0.5340(4) 0.24357(14) 0.1687(3) 0.0664(6) Uani 1 1 d . . . . .
H27 H 0.5892 0.2864 0.1457 0.080 Uiso 1 1 calc R . . . .
C18 C 1.3103(4) 0.80866(16) 0.4458(3) 0.0698(7) Uani 1 1 d . . . . .
H18A H 1.3041 0.7601 0.4785 0.105 Uiso 1 1 calc GR . . . .
H18B H 1.3187 0.8423 0.5200 0.105 Uiso 1 1 calc GR . . . .
H18C H 1.4314 0.8139 0.4145 0.105 Uiso 1 1 calc GR . . . .
C1 C 1.2528(5) 0.79088(14) 0.1389(3) 0.0659(7) Uani 1 1 d . . . . .
H1A H 1.2186 0.7741 0.0436 0.079 Uiso 1 1 calc R . . . .
H1B H 1.3860 0.7703 0.1918 0.079 Uiso 1 1 calc R . . . .
C15 C 0.5121(4) 0.53504(14) 0.3721(3) 0.0625(6) Uani 1 1 d . . . . .
H15A H 0.5971 0.5126 0.4572 0.075 Uiso 1 1 calc R . . . .
H15B H 0.3699 0.5387 0.3767 0.075 Uiso 1 1 calc R . . . .
C2 C 1.2570(5) 0.87397(15) 0.1464(4) 0.0758(8) Uani 1 1 d . . . . .
H2A H 1.3993 0.8918 0.1679 0.091 Uiso 1 1 calc R . . . .
H2B H 1.1751 0.8947 0.0587 0.091 Uiso 1 1 calc R . . . .
C28 C 0.6614(7) 0.04348(19) 0.1881(4) 0.0981(11) Uani 1 1 d . . . . .
H28A H 0.6698 0.0145 0.2687 0.147 Uiso 1 1 calc GR . . . .
H28B H 0.7997 0.0528 0.1827 0.147 Uiso 1 1 calc GR . . . .
H28C H 0.5824 0.0179 0.1064 0.147 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C20 O2 C16 118.99(19) . . ?
O2 C20 C21 111.2(2) . . ?
O3 C20 O2 125.3(2) . . ?
O3 C20 C21 123.4(2) . . ?
C8 C9 H9 108.9 . . ?
C5 C9 H9 108.9 . . ?
C5 C9 C8 108.77(16) . . ?
C10 C9 H9 108.9 . . ?
C10 C9 C8 110.15(18) . . ?
C10 C9 C5 111.19(17) . . ?
C9 C8 H8 106.1 . . ?
C9 C8 C13 112.61(16) . . ?
C9 C8 C7 112.22(17) . . ?
C13 C8 H8 106.1 . . ?
C7 C8 H8 106.1 . . ?
C7 C8 C13 113.08(18) . . ?
O4 C21 C20 117.3(3) . . ?
O4 C21 C22 124.5(2) . . ?
C22 C21 C20 118.1(2) . . ?
C9 C5 H5 105.7 . . ?
C9 C5 C4 113.65(18) . . ?
C4 C5 H5 105.7 . . ?
C1 C5 C9 120.29(19) . . ?
C1 C5 H5 105.7 . . ?
C1 C5 C4 104.57(19) . . ?
C12 C13 C8 110.38(16) . . ?
C12 C13 C19 108.44(18) . . ?
C12 C13 C14 108.49(18) . . ?
C19 C13 C8 111.76(18) . . ?
C19 C13 C14 109.69(18) . . ?
C14 C13 C8 108.03(17) . . ?
C12 C11 H11 117.5 . . ?
C12 C11 C10 125.02(19) . . ?
C10 C11 H11 117.5 . . ?
C11 C12 C13 122.7(2) . . ?
C11 C12 C17 120.76(19) . . ?
C17 C12 C13 116.56(18) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 C12 110.66(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
O2 C16 C17 110.0(2) . . ?
O2 C16 H16 109.6 . . ?
O2 C16 C15 106.7(2) . . ?
C17 C16 H16 109.6 . . ?
C15 C16 C17 111.2(2) . . ?
C15 C16 H16 109.6 . . ?
C5 C4 C18 113.44(19) . . ?
C3 C4 C5 101.24(19) . . ?
C3 C4 C6 117.3(2) . . ?
C3 C4 C18 104.3(2) . . ?
C6 C4 C5 108.63(19) . . ?
C6 C4 C18 111.6(2) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 C9 113.56(17) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C3 C4 126.3(3) . . ?
O1 C3 C2 125.4(3) . . ?
C4 C3 C2 108.2(2) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 C8 114.1(2) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.13(19) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 121.0(3) . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C23 C22 C21 119.2(2) . . ?
C27 C22 C21 122.1(2) . . ?
C27 C22 C23 118.7(2) . . ?
C4 C6 C7 109.57(19) . . ?
C4 C6 H6A 109.8 . . ?
C4 C6 H6B 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C1 H1A 111.3 . . ?
C5 C1 H1B 111.3 . . ?
C5 C1 C2 102.5(2) . . ?
H1A C1 H1B 109.2 . . ?
C2 C1 H1A 111.3 . . ?
C2 C1 H1B 111.3 . . ?
C16 C15 C14 109.1(2) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C3 C2 C1 105.9(2) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O2 C20 1.306(3) . ?
O2 C16 1.465(3) . ?
C20 O3 1.190(3) . ?
C20 C21 1.522(3) . ?
O1 C3 1.208(3) . ?
O4 C21 1.208(3) . ?
C9 H9 0.9800 . ?
C9 C8 1.536(3) . ?
C9 C5 1.527(3) . ?
C9 C10 1.521(3) . ?
C8 H8 0.9800 . ?
C8 C13 1.551(3) . ?
C8 C7 1.543(3) . ?
C21 C22 1.467(4) . ?
C5 H5 0.9800 . ?
C5 C4 1.530(3) . ?
C5 C1 1.526(3) . ?
C13 C12 1.526(3) . ?
C13 C19 1.543(3) . ?
C13 C14 1.543(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.324(3) . ?
C11 C10 1.495(3) . ?
C12 C17 1.517(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.513(4) . ?
C16 H16 0.9800 . ?
C16 C15 1.503(4) . ?
C4 C3 1.515(4) . ?
C4 C6 1.517(3) . ?
C4 C18 1.538(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C24 C23 1.375(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C2 1.523(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.527(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(3) . ?
C25 C26 1.393(4) . ?
C25 C28 1.499(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(4) . ?
C22 C27 1.387(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C27 H27 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.534(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
