#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:57:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568263.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_1568263
loop_
_publ_author_name
'Zhao, Hongping'
'Yuan, Weiming'
_publ_section_title
;
 Three-component reductive conjugate addition/aldol tandem reaction
 enabled by nickel/photoredox dual catalysis.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1485
_journal_page_last               1490
_journal_paper_doi               10.1039/d2sc06303d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C23 H22 O3'
_chemical_formula_sum            'C23 H22 O3'
_chemical_formula_weight         346.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2df523
_audit_creation_date             2022-11-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.250(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6143(3)
_cell_length_b                   31.7341(6)
_cell_length_c                   5.47460(10)
_cell_measurement_reflns_used    7072
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7610
_cell_measurement_theta_min      4.2050
_cell_volume                     1833.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  18.00   0.50    0.50    --    0.00 -82.00  60.00  102
  2  ω    -14.00  30.00   0.50    0.50    --    0.00 -82.00-180.00   88
  3  ω    -20.00  27.00   0.50    0.50    --    0.00 -82.00 120.00   94
  4  ω    -45.00   3.00   0.50    0.50    --    0.00 -77.00 -90.00   96
  5  ω    -30.00  31.00   0.50    0.50    --    0.00 -82.00 -30.00  122
  6  ω     59.00 112.00   0.50    2.00    --   95.80 -30.00 -90.00  106
  7  ω     27.00 127.00   0.50    2.00    --   95.80 -82.00 -90.00  200
  8  ω     95.00 127.00   0.50    2.00    --   95.80  82.00   0.00   64
  9  ω      7.00 118.00   0.50    2.00    --   95.80 -61.00  60.00  222
 10  ω    101.00 127.00   0.50    2.00    --   95.80  82.00 120.00   52
 11  ω     71.00 104.00   0.50    2.00    --   95.80 -82.00  60.00   66
 12  ω    109.00 183.00   0.50    2.00    --   95.80  30.00   0.00  148
 13  ω     72.00 184.00   0.50    2.00    --   95.80  15.00 120.00  224
 14  ω     86.00 113.00   0.50    2.00    --   95.80 -82.00 120.00   54
 15  ω     85.00 116.00   0.50    2.00    --   95.80 -82.00 -30.00   62
 16  ω      6.00  77.00   0.50    2.00    --   95.80 -61.00-150.00  142
 17  ω     11.00 119.00   0.50    2.00    --   95.80 -82.00-150.00  216
 18  ω     80.00 105.00   0.50    2.00    --   95.80 -82.00  30.00   50
 19  ω     10.00  49.00   0.50    2.00    --   95.80 -82.00  60.00   78
 20  ω     41.00 115.00   0.50    2.00    --   95.80 -45.00  60.00  148
 21  ω     75.00 100.00   0.50    2.00    --   95.80 -82.00-180.00   50
 22  ω     95.00 120.00   0.50    2.00    --   95.80 -82.00   0.00   50
 23  ω      7.00 105.00   0.50    2.00    --   95.80 -61.00 -90.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1431662000
_diffrn_orient_matrix_UB_12      0.0077652000
_diffrn_orient_matrix_UB_13      0.0620406000
_diffrn_orient_matrix_UB_21      0.0208020000
_diffrn_orient_matrix_UB_22      -0.0474485000
_diffrn_orient_matrix_UB_23      0.0487949000
_diffrn_orient_matrix_UB_31      0.0197967000
_diffrn_orient_matrix_UB_32      -0.0067365000
_diffrn_orient_matrix_UB_33      -0.2718283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0614
_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)+(0.0701P)²+1.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3193
_reflns_number_total             3697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06303d2.cif
_cod_data_source_block           0322_zhp-152-2
_cod_depositor_comments
'Adding full bibliography for 1568263--1568265.cif.'
_cod_database_code               1568263
_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   0.891
_shelx_estimated_absorpt_t_min   0.804
_reflns_odcompleteness_completeness 99.79
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006), C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00D), C00E(H00G), C00F(H00H), C00G(H00I),
 C00I(H00J), C00J(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00A(H00A,H00B,H00C)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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 3.209
_oxdiff_exptl_absorpt_empirical_full_min 0.545
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.87802(12) 0.31390(4) 0.3187(2) 0.0289(3) Uani 1 1 d . . . . .
O002 O 0.72957(13) 0.26772(4) 0.6894(2) 0.0291(3) Uani 1 1 d . . . . .
H002 H 0.735120 0.251508 0.811425 0.044 Uiso 1 1 calc R U . . .
O003 O 0.95685(13) 0.33697(5) 0.6921(3) 0.0338(3) Uani 1 1 d . . . . .
C004 C 0.86775(18) 0.33074(5) 0.5398(3) 0.0255(4) Uani 1 1 d . . . . .
C005 C 0.54547(18) 0.31001(6) 0.7656(3) 0.0259(4) Uani 1 1 d . . . . .
C006 C 0.73092(17) 0.34006(6) 0.5736(3) 0.0257(4) Uani 1 1 d . . . . .
H006 H 0.678063 0.336000 0.412680 0.031 Uiso 1 1 calc R U . . .
C007 C 0.68721(18) 0.30851(6) 0.7604(3) 0.0259(4) Uani 1 1 d . . . . .
H007 H 0.729560 0.315525 0.927573 0.031 Uiso 1 1 calc R U . . .
C008 C 0.46443(18) 0.29014(6) 0.5834(4) 0.0298(4) Uani 1 1 d . . . . .
H008 H 0.498804 0.274916 0.456723 0.036 Uiso 1 1 calc R U . . .
C009 C 0.4922(2) 0.33216(7) 0.9476(4) 0.0331(5) Uani 1 1 d . . . . .
H009 H 0.546061 0.345935 1.072816 0.040 Uiso 1 1 calc R U . . .
C00A C 1.0031(2) 0.30091(7) 0.2717(4) 0.0348(5) Uani 1 1 d . . . . .
H00A H 1.002851 0.294064 0.097054 0.052 Uiso 1 1 calc R U . . .
H00B H 1.028272 0.275984 0.370872 0.052 Uiso 1 1 calc R U . . .
H00C H 1.063257 0.323827 0.315065 0.052 Uiso 1 1 calc R U . . .
C00B C 0.33414(19) 0.29245(7) 0.5857(4) 0.0348(5) Uani 1 1 d . . . . .
H00D H 0.280037 0.278689 0.460744 0.042 Uiso 1 1 calc R U . . .
C00C C 0.7150(2) 0.38570(6) 0.6594(4) 0.0320(4) Uani 1 1 d . . . . .
H00E H 0.629376 0.388927 0.713097 0.038 Uiso 1 1 calc R U . . .
H00F H 0.777638 0.391232 0.803327 0.038 Uiso 1 1 calc R U . . .
C00D C 0.7318(2) 0.41811(6) 0.4633(4) 0.0355(5) Uani 1 1 d . . . . .
C00E C 0.2819(2) 0.31465(7) 0.7685(4) 0.0359(5) Uani 1 1 d . . . . .
H00G H 0.192541 0.316199 0.769210 0.043 Uiso 1 1 calc R U . . .
C00F C 0.3618(2) 0.33454(7) 0.9503(4) 0.0376(5) Uani 1 1 d . . . . .
H00H H 0.327277 0.349809 1.076558 0.045 Uiso 1 1 calc R U . . .
C00G C 0.6302(3) 0.43077(7) 0.3007(4) 0.0445(6) Uani 1 1 d . . . . .
H00I H 0.550017 0.417722 0.306728 0.053 Uiso 1 1 calc R U . . .
C00H C 0.7583(3) 0.48210(7) 0.1133(5) 0.0522(7) Uani 1 1 d . . . . .
C00I C 0.6429(3) 0.46223(7) 0.1282(4) 0.0535(7) Uani 1 1 d . . . . .
H00J H 0.571308 0.470252 0.018589 0.064 Uiso 1 1 calc R U . . .
C00J C 0.8550(3) 0.55093(8) 0.0114(6) 0.0600(8) Uani 1 1 d . . . . .
H00K H 0.905372 0.549747 0.165769 0.072 Uiso 1 1 calc R U . . .
C00K C 0.7697(3) 0.51833(7) -0.0570(5) 0.0614(9) Uani 1 1 d . . . . .
C00L C 0.8474(3) 0.43672(9) 0.4413(6) 0.0630(9) Uani 1 1 d . . . . .
H00L H 0.919809 0.427893 0.546199 0.076 Uiso 1 1 calc R U . . .
C00M C 0.8603(3) 0.46814(9) 0.2685(7) 0.0720(10) Uani 1 1 d . . . . .
H00M H 0.941340 0.480229 0.257573 0.086 Uiso 1 1 calc R U . . .
C00N C 0.8671(3) 0.58516(9) -0.1441(6) 0.0707(10) Uani 1 1 d . . . . .
H00N H 0.925567 0.607019 -0.094976 0.085 Uiso 1 1 calc R U . . .
C00O C 0.6976(4) 0.52121(8) -0.2822(5) 0.0835(13) Uani 1 1 d . . . . .
H00O H 0.638946 0.499473 -0.332813 0.100 Uiso 1 1 calc R U . . .
C00P C 0.7956(4) 0.58746(8) -0.3662(6) 0.0819(12) Uani 1 1 d . . . . .
H00P H 0.804593 0.610717 -0.472225 0.098 Uiso 1 1 calc R U . . .
C00Q C 0.7099(5) 0.55569(9) -0.4362(5) 0.0929(15) Uani 1 1 d . . . . .
H00Q H 0.659087 0.557358 -0.589858 0.111 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 0.0181 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
C004 O001 C00A 116.33(15) . . ?
C007 O002 H002 109.5 . . ?
O001 C004 C006 111.26(15) . . ?
O003 C004 O001 123.73(17) . . ?
O003 C004 C006 125.01(17) . . ?
C008 C005 C007 120.70(17) . . ?
C009 C005 C007 120.97(17) . . ?
C009 C005 C008 118.31(18) . . ?
C004 C006 H006 108.7 . . ?
C004 C006 C007 108.48(14) . . ?
C004 C006 C00C 111.14(15) . . ?
C007 C006 H006 108.7 . . ?
C00C C006 H006 108.7 . . ?
C00C C006 C007 111.03(15) . . ?
O002 C007 C005 112.06(15) . . ?
O002 C007 C006 106.31(14) . . ?
O002 C007 H007 109.0 . . ?
C005 C007 C006 111.44(15) . . ?
C005 C007 H007 109.0 . . ?
C006 C007 H007 109.0 . . ?
C005 C008 H008 119.7 . . ?
C00B C008 C005 120.52(19) . . ?
C00B C008 H008 119.7 . . ?
C005 C009 H009 119.4 . . ?
C00F C009 C005 121.29(19) . . ?
C00F C009 H009 119.4 . . ?
O001 C00A H00A 109.5 . . ?
O001 C00A H00B 109.5 . . ?
O001 C00A H00C 109.5 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
C008 C00B H00D 119.7 . . ?
C008 C00B C00E 120.7(2) . . ?
C00E C00B H00D 119.7 . . ?
C006 C00C H00E 108.9 . . ?
C006 C00C H00F 108.9 . . ?
H00E C00C H00F 107.7 . . ?
C00D C00C C006 113.49(16) . . ?
C00D C00C H00E 108.9 . . ?
C00D C00C H00F 108.9 . . ?
C00G C00D C00C 120.8(2) . . ?
C00L C00D C00C 121.9(2) . . ?
C00L C00D C00G 117.3(2) . . ?
C00B C00E H00G 120.4 . . ?
C00F C00E C00B 119.14(19) . . ?
C00F C00E H00G 120.4 . . ?
C009 C00F H00H 120.0 . . ?
C00E C00F C009 120.0(2) . . ?
C00E C00F H00H 120.0 . . ?
C00D C00G H00I 119.3 . . ?
C00D C00G C00I 121.3(2) . . ?
C00I C00G H00I 119.3 . . ?
C00I C00H C00K 121.3(3) . . ?
C00M C00H C00I 117.2(2) . . ?
C00M C00H C00K 121.4(3) . . ?
C00G C00I H00J 119.4 . . ?
C00H C00I C00G 121.2(3) . . ?
C00H C00I H00J 119.4 . . ?
C00K C00J H00K 119.6 . . ?
C00N C00J H00K 119.6 . . ?
C00N C00J C00K 120.8(3) . . ?
C00J C00K C00H 119.8(3) . . ?
C00O C00K C00H 122.2(3) . . ?
C00O C00K C00J 118.0(2) . . ?
C00D C00L H00L 119.3 . . ?
C00D C00L C00M 121.3(3) . . ?
C00M C00L H00L 119.3 . . ?
C00H C00M C00L 121.5(3) . . ?
C00H C00M H00M 119.3 . . ?
C00L C00M H00M 119.3 . . ?
C00J C00N H00N 119.8 . . ?
C00P C00N C00J 120.5(3) . . ?
C00P C00N H00N 119.8 . . ?
C00K C00O H00O 119.6 . . ?
C00K C00O C00Q 120.8(4) . . ?
C00Q C00O H00O 119.6 . . ?
C00N C00P H00P 120.2 . . ?
C00N C00P C00Q 119.5(3) . . ?
C00Q C00P H00P 120.2 . . ?
C00O C00Q H00Q 119.8 . . ?
C00P C00Q C00O 120.4(4) . . ?
C00P C00Q H00Q 119.8 . . ?
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 C004 1.338(2) . ?
O001 C00A 1.440(2) . ?
O002 H002 0.8400 . ?
O002 C007 1.438(2) . ?
O003 C004 1.207(2) . ?
C004 C006 1.513(3) . ?
C005 C007 1.509(3) . ?
C005 C008 1.395(3) . ?
C005 C009 1.389(3) . ?
C006 H006 1.0000 . ?
C006 C007 1.538(3) . ?
C006 C00C 1.537(3) . ?
C007 H007 1.0000 . ?
C008 H008 0.9500 . ?
C008 C00B 1.386(3) . ?
C009 H009 0.9500 . ?
C009 C00F 1.387(3) . ?
C00A H00A 0.9800 . ?
C00A H00B 0.9800 . ?
C00A H00C 0.9800 . ?
C00B H00D 0.9500 . ?
C00B C00E 1.388(3) . ?
C00C H00E 0.9900 . ?
C00C H00F 0.9900 . ?
C00C C00D 1.511(3) . ?
C00D C00G 1.381(3) . ?
C00D C00L 1.379(4) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.387(3) . ?
C00F H00H 0.9500 . ?
C00G H00I 0.9500 . ?
C00G C00I 1.391(3) . ?
C00H C00I 1.388(4) . ?
C00H C00K 1.493(3) . ?
C00H C00M 1.375(4) . ?
C00I H00J 0.9500 . ?
C00J H00K 0.9500 . ?
C00J C00K 1.399(5) . ?
C00J C00N 1.395(3) . ?
C00K C00O 1.382(5) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.391(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00P 1.363(5) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.396(4) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.384(6) . ?
C00Q H00Q 0.9500 . ?
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
O001 C004 C006 C007 108.90(17) . . . . ?
O001 C004 C006 C00C -128.76(16) . . . . ?
O003 C004 C006 C007 -70.1(2) . . . . ?
O003 C004 C006 C00C 52.2(2) . . . . ?
C004 C006 C007 O002 -46.14(18) . . . . ?
C004 C006 C007 C005 -168.51(15) . . . . ?
C004 C006 C00C C00D 70.4(2) . . . . ?
C005 C008 C00B C00E 0.2(3) . . . . ?
C005 C009 C00F C00E -0.1(3) . . . . ?
C006 C00C C00D C00G 88.3(2) . . . . ?
C006 C00C C00D C00L -92.7(3) . . . . ?
C007 C005 C008 C00B -178.46(17) . . . . ?
C007 C005 C009 C00F 178.41(18) . . . . ?
C007 C006 C00C C00D -168.74(17) . . . . ?
C008 C005 C007 O002 -40.6(2) . . . . ?
C008 C005 C007 C006 78.4(2) . . . . ?
C008 C005 C009 C00F 0.2(3) . . . . ?
C008 C00B C00E C00F -0.1(3) . . . . ?
C009 C005 C007 O002 141.26(17) . . . . ?
C009 C005 C007 C006 -99.8(2) . . . . ?
C009 C005 C008 C00B -0.2(3) . . . . ?
C00A O001 C004 O003 3.3(3) . . . . ?
C00A O001 C004 C006 -175.75(15) . . . . ?
C00B C00E C00F C009 0.1(3) . . . . ?
C00C C006 C007 O002 -168.55(15) . . . . ?
C00C C006 C007 C005 69.1(2) . . . . ?
C00C C00D C00G C00I 176.4(2) . . . . ?
C00C C00D C00L C00M -176.5(3) . . . . ?
C00D C00G C00I C00H 0.0(4) . . . . ?
C00D C00L C00M C00H 0.3(5) . . . . ?
C00G C00D C00L C00M 2.5(4) . . . . ?
C00H C00K C00O C00Q 179.5(3) . . . . ?
C00I C00H C00K C00J 145.6(3) . . . . ?
C00I C00H C00K C00O -33.8(4) . . . . ?
C00I C00H C00M C00L -2.9(4) . . . . ?
C00J C00K C00O C00Q 0.0(5) . . . . ?
C00J C00N C00P C00Q 0.5(4) . . . . ?
C00K C00H C00I C00G -174.7(2) . . . . ?
C00K C00H C00M C00L 174.6(3) . . . . ?
C00K C00J C00N C00P 0.1(4) . . . . ?
C00K C00O C00Q C00P 0.6(5) . . . . ?
C00L C00D C00G C00I -2.6(3) . . . . ?
C00M C00H C00I C00G 2.7(4) . . . . ?
C00M C00H C00K C00J -31.8(4) . . . . ?
C00M C00H C00K C00O 148.8(3) . . . . ?
C00N C00J C00K C00H -179.8(2) . . . . ?
C00N C00J C00K C00O -0.3(4) . . . . ?
C00N C00P C00Q C00O -0.8(5) . . . . ?
